diff --git a/.github/workflows/backend-template.yml b/.github/workflows/backend-template.yml
index 6ff949691..8b258093f 100644
--- a/.github/workflows/backend-template.yml
+++ b/.github/workflows/backend-template.yml
@@ -76,7 +76,8 @@ jobs:
           ref: ${{ github.event.pull_request.head.sha }}
 
       - name: Load compiler cache
-        uses: actions/cache@v3
+        uses: actions/cache/restore@v4
+        id: compiler-cache-restore
         with:
           path: |
             ~/ccache_${{ inputs.container_name }}
@@ -141,6 +142,21 @@ jobs:
           apptainer exec devel-tools/${{ inputs.container_name }}.sif \
               bash ${{ inputs.path_compile_script }} ${{ inputs.backend_name }}-source
 
+      - name: Save compiler cache
+        uses: actions/cache/save@v4
+        id: compiler-cache-save
+        if: always() && steps.compiler-cache-restore.outputs.cache-hit != 'true'
+        with:
+          path: |
+            ~/ccache_${{ inputs.container_name }}
+          key: ${{ runner.os }}-build-${{ inputs.backend_name }}-${{ github.sha }}
+
+      - name: Keep only one cache besides the one from this job
+        shell: bash
+        env:
+          GH_TOKEN: ${{ github.token }}
+        run: |
+          bash ${{ github.workspace }}/devel-tools/cleanup-gh-cache.sh ${{ runner.os }}-build-${{ inputs.backend_name }}-
 
       # 2 types of tests can be performed with the MD engine: library & interface
       # It depends on the working directory
@@ -158,10 +174,14 @@ jobs:
 
       - name: Save failed library test artifact
         if: ${{ failure() }}
-        uses: actions/upload-artifact@v3
+        uses: actions/upload-artifact@v4
         with:
-          name: failed-library-test-diffs-${{ inputs.backend_name }}
-          path: ${{ github.workspace }}/${{ inputs.test_lib_directory }}/*/*.diff
+          name: failed-library-test-output-${{ inputs.backend_name }}
+          path: |
+            ${{ github.workspace }}/${{ inputs.test_lib_directory }}/*/*.diff
+            ${{ github.workspace }}/${{ inputs.test_lib_directory }}/*/*.err
+            ${{ github.workspace }}/${{ inputs.test_lib_directory }}/*/*.log
+            ${{ github.workspace }}/${{ inputs.test_lib_directory }}/*/*.out
 
       - name: Run regression tests for ${{ inputs.backend_name }} interface code
         if: ${{ inputs.test_interface_directory }}
@@ -175,10 +195,14 @@ jobs:
 
       - name: Save failed interface test artifact
         if: ${{ failure() }}
-        uses: actions/upload-artifact@v3
+        uses: actions/upload-artifact@v4
         with:
-          name: failed-interface-test-diffs-${{ inputs.backend_name }}
-          path: ${{ github.workspace }}/${{ inputs.test_interface_directory }}/*/*.diff
+          name: failed-interface-test-output-${{ inputs.backend_name }}
+          path: |
+            ${{ github.workspace }}/${{ inputs.test_interface_directory }}/*/*.diff
+            ${{ github.workspace }}/${{ inputs.test_interface_directory }}/*/*.err
+            ${{ github.workspace }}/${{ inputs.test_interface_directory }}/*/*.log
+            ${{ github.workspace }}/${{ inputs.test_interface_directory }}/*/*.out
 
       - name: Run regression tests for library code with ${{ inputs.backend_name }} (binary restarts)
         # Skipping GROMACS, because its restarts are always binary anyway
@@ -190,10 +214,3 @@ jobs:
         run: |
           apptainer exec ${{github.workspace}}/devel-tools/${{ inputs.container_name }}.sif \
           ./run_tests.sh ${{github.workspace}}/${{ inputs.backend_name }}-source/${{ inputs.rpath_exe }} 0??_*
-
-      - name: Keep only one cache besides the one from this job
-        shell: bash
-        env:
-          GH_TOKEN: ${{ github.token }}
-        run: |
-          bash ${{ github.workspace }}/devel-tools/cleanup-gh-cache.sh ${{ runner.os }}-build-${{ inputs.backend_name }}-
diff --git a/.github/workflows/test-backends.yml b/.github/workflows/test-backends.yml
index fae6ef776..c946855e1 100644
--- a/.github/workflows/test-backends.yml
+++ b/.github/workflows/test-backends.yml
@@ -44,7 +44,7 @@ jobs:
       test_lib_directory: namd/tests/library
       test_interface_directory: namd/tests/interface
       rpath_exe: Linux-x86_64-g++.mpi/namd3
-      container_name: CentOS7-devel
+      container_name: CentOS9-devel
     secrets:
       # Choice of license by UIUC prevents sharing the code, hence the secret
       private_key: ${{ secrets.PULL_NAMD_KEY }}
@@ -56,7 +56,7 @@ jobs:
       backend_name: VMD
       backend_repo: Colvars/vmd
       backend_repo_ref: master
-      container_name: CentOS7-devel
+      container_name: CentOS9-devel
       # Special variable for VMD test case since it's the only one
       # which needs to checkout 2 repos
       vmd_plugins_repo: Colvars/vmd-plugins
@@ -68,18 +68,6 @@ jobs:
       private_key: ${{ secrets.PULL_VMD_KEY }}
       private_key_vmd_plugins: ${{ secrets.PULL_VMD_PLUGINS_KEY }}
 
-  gromacs-2023:
-    name: GROMACS (release-2023)
-    uses: ./.github/workflows/backend-template.yml
-    with:
-      backend_name: GROMACS-2023
-      backend_repo: gromacs/gromacs
-      backend_repo_ref: release-2023
-      container_name: CentOS9-devel
-      path_compile_script: devel-tools/compile-gromacs.sh
-      test_lib_directory: gromacs/tests/library
-      rpath_exe: install/bin/gmx_mpi_d
-
   gromacs-main:
     name: GROMACS (main)
     uses: ./.github/workflows/backend-template.yml
diff --git a/.github/workflows/test-library.yml b/.github/workflows/test-library.yml
index 05974000d..3118ee625 100644
--- a/.github/workflows/test-library.yml
+++ b/.github/workflows/test-library.yml
@@ -21,7 +21,7 @@ jobs:
         uses: actions/checkout@v4
 
       - name: Load compiler cache
-        uses: actions/cache@v3
+        uses: actions/cache@v4
         with:
           path: ${{ github.workspace }}/ccache
           key: ${{ runner.os }}-build-basic-${{ github.sha }}
@@ -51,7 +51,11 @@ jobs:
               exit 1
           fi
 
-      - name: Build and test library (GCC)
+      - name: Build and test library (Clang)
+        env:
+          CMAKE_BUILD_DIR: build
+          CXX: clang++
+          CC: clang
         run: cmake -P devel-tools/build_test_library.cmake
 
       - name: Check documentation of command-line scripting interface
@@ -64,11 +68,11 @@ jobs:
               exit 1
           fi
 
-      - name: Build and test library (Clang)
+      - name: Build and test library (GCC)
         env:
-          CMAKE_BUILD_DIR: build-clang
-          CXX: clang++
-          CC: clang
+          CMAKE_BUILD_DIR: build-gcc
+          CXX: g++
+          CC: gcc
         run: cmake -P devel-tools/build_test_library.cmake
 
       - name: Build library with debug code enabled (GCC)
@@ -221,7 +225,7 @@ jobs:
           fi
 
       - name: Archive warnings artifacts
-        uses: actions/upload-artifact@v3
+        uses: actions/upload-artifact@v4
         if: failure()
         with:
           name: warnings_clang_static_analyser
@@ -240,7 +244,7 @@ jobs:
       - uses: actions/checkout@v4
 
       - name: Load compiler ccache
-        uses: actions/cache@v3
+        uses: actions/cache@v4
         with:
           path: ${{ github.workspace }}/ccache
           key: ${{ runner.os }}-build-asan-${{ github.sha }}
@@ -276,7 +280,7 @@ jobs:
           cmake -P devel-tools/build_test_library.cmake
 
       - name: Archive warnings artifacts
-        uses: actions/upload-artifact@v3
+        uses: actions/upload-artifact@v4
         if: failure()
         with:
           name: Clang_address_sanitizer_output
@@ -303,7 +307,7 @@ jobs:
       - uses: actions/checkout@v4
 
       - name: Load compiler ccache
-        uses: actions/cache@v3
+        uses: actions/cache@v4
         with:
           path: ${{ github.workspace }}/ccache
           key: ${{ runner.os }}-build-multiple-${{ github.sha }}
@@ -511,6 +515,89 @@ jobs:
           cmake3 -D CMAKE_CXX_STANDARD=11 -P devel-tools/build_test_library.cmake
 
 
+  build-linux-x86_64-intel:
+    name: Linux x86_64 (Intel oneAPI)
+    runs-on: ubuntu-latest
+    needs: basicchecks
+    env:
+      CCACHE: ccache
+      CMAKE_GENERATOR: Ninja
+      CCACHE_DIR: ${{ github.workspace }}/ccache
+    steps:
+      - uses: actions/checkout@v4
+
+      - name: Load compiler ccache
+        uses: actions/cache@v4
+        with:
+          path: ${{ github.workspace }}/ccache
+          key: ${{ runner.os }}-build-oneapi-${{ github.sha }}
+          restore-keys: ${{ runner.os }}-build-oneapi-
+
+      - name: Get small downloadable packages
+        uses: actions/checkout@v4
+        with:
+          repository: 'Colvars/build-tools-packages'
+          ref: 'master'
+          path: 'devel-tools/packages'
+
+      - name: Install Apptainer
+        shell: bash
+        run: |
+          sudo add-apt-repository -y ppa:apptainer/ppa
+          sudo apt update
+          sudo apt install -y apptainer-suid
+
+      - name: Get container images for build dependencies
+        shell: bash
+        working-directory: devel-tools
+        run: |
+          apptainer pull CentOS9-devel-oneAPI.sif oras://ghcr.io/colvars/devel-containers:CentOS9-devel-oneAPI
+
+      - name: Intel oneAPI 2024.2, C++11
+        shell: bash
+        env:
+          CC: icx
+          CXX: icpx
+          CXX_STANDARD: 11
+          BASH_ENV: "/etc/profile.d/oneapi.sh"
+        run: |
+          apptainer exec ${{github.workspace}}/devel-tools/CentOS9-devel-oneAPI.sif \
+          bash -c "cmake -D CMAKE_CXX_STANDARD=${CXX_STANDARD} -P devel-tools/build_test_library.cmake"
+
+      - name: Intel oneAPI 2024.2, C++14
+        shell: bash
+        env:
+          CC: icx
+          CXX: icpx
+          CXX_STANDARD: 14
+          BASH_ENV: "/etc/profile.d/oneapi.sh"
+        run: |
+          apptainer exec ${{github.workspace}}/devel-tools/CentOS9-devel-oneAPI.sif \
+          bash -c "cmake -D CMAKE_CXX_STANDARD=${CXX_STANDARD} -P devel-tools/build_test_library.cmake"
+
+      - name: Intel oneAPI 2024.2, C++17
+        shell: bash
+        env:
+          CC: icx
+          CXX: icpx
+          CXX_STANDARD: 17
+          BASH_ENV: "/etc/profile.d/oneapi.sh"
+        run: |
+          apptainer exec ${{github.workspace}}/devel-tools/CentOS9-devel-oneAPI.sif \
+          bash -c "cmake -D CMAKE_CXX_STANDARD=${CXX_STANDARD} -P devel-tools/build_test_library.cmake"
+
+      - name: Intel oneAPI 2024.2, C++20
+        shell: bash
+        env:
+          CC: icx
+          CXX: icpx
+          CXX_STANDARD: 20
+          BASH_ENV: "/etc/profile.d/oneapi.sh"
+        run: |
+          apptainer exec ${{github.workspace}}/devel-tools/CentOS9-devel-oneAPI.sif \
+          bash -c "cmake -D CMAKE_CXX_STANDARD=${CXX_STANDARD} -P devel-tools/build_test_library.cmake"
+
+
   build-windows-x86_64-msvc:
     name: Windows x86_64 (MSVC)
     runs-on: windows-latest
diff --git a/.gitignore b/.gitignore
index 8b836eae5..5a9775a5a 100644
--- a/.gitignore
+++ b/.gitignore
@@ -46,3 +46,5 @@
 *.pmf
 !**/AutoDiff/*.pmf
 
+# macOS
+.DS_Store
diff --git a/README-versions.md b/README-versions.md
index 4c845aaa3..c9ed19665 100644
--- a/README-versions.md
+++ b/README-versions.md
@@ -1,12 +1,21 @@
+[Versions included in GROMACS](#versions-included-in-GROMACS)
+
 [Versions included in LAMMPS](#versions-included-in-LAMMPS)
 
 [Versions included in NAMD](#versions-included-in-NAMD)
 
 [Versions included in VMD](#versions-included-in-VMD)
 
+### Versions included in GROMACS
+GROMACS version | Colvars version
+-------------- | ---------------
+2024 | [2023-12-05](https://github.com/Colvars/colvars/tree/gromacs-2024)
+
 ### Versions included in LAMMPS
 LAMMPS version | Colvars version
 -------------- | ---------------
+stable_29Aug2024 | [2024-06-04](https://github.com/Colvars/colvars/releases/tag/lammps-stable_29Aug2024)
+stable_2Aug2023 | [2023-05-01](https://github.com/Colvars/colvars/releases/tag/lammps-stable_2Aug2023)
 stable_23Jun2022 | [2022-05-24](https://github.com/Colvars/colvars/releases/tag/lammps-stable_23Jun2022)
 stable_29Sep2021 | [2021-09-13](https://github.com/Colvars/colvars/releases/tag/lammps-stable_29Sep2021)
 stable_29Oct2020 | [2020-09-17](https://github.com/Colvars/colvars/releases/tag/lammps-stable_29Oct2020)
@@ -27,6 +36,7 @@ stable_4Nov2016 | [2016-10-21](https://github.com/Colvars/colvars/releases/tag/l
 
 NAMD version | Colvars version
 -------------- | ---------------
+3.0 | [2024-06-04](https://github.com/Colvars/colvars/tree/namd-3.0)
 2.14 | [2020-07-07](https://github.com/Colvars/colvars/releases/tag/namd-2.14)
 2.13b2 | [2018-10-12](https://github.com/Colvars/colvars/releases/tag/namd-2.13b2)
 2.13b1 | [2018-09-07](https://github.com/Colvars/colvars/releases/tag/namd-2.13b1)
@@ -40,6 +50,7 @@ VMD version | Colvars version
 -------------- | ---------------
 1.9.4a58 | [2022-04-14](https://github.com/Colvars/colvars/releases/tag/vmd-1.9.4a58)
 1.9.4a49 | [2020-10-22](https://github.com/Colvars/colvars/releases/tag/vmd-1.9.4a49)
+1.9.4a12 | [2017-10-11](https://github.com/Colvars/colvars/releases/tag/vmd-1.9.4a12)
 1.9.3 | [2016-10-26](https://github.com/Colvars/colvars/releases/tag/vmd-1.9.3)
 1.9.2 | [2014-10-13](https://github.com/Colvars/colvars/releases/tag/vmd-1.9.2)
 
diff --git a/README.md b/README.md
index cf8f8ed3d..f72a738cf 100644
--- a/README.md
+++ b/README.md
@@ -110,7 +110,7 @@ All of the above MD engine versions are automatically tested as part of GitHub A
 
 ## Legacy GROMACS-Colvars patched releases
 
-Versions GROMACS prior to 2024 are supported through the use of a customized `mdrun` command line; source code of these patched releases is available [here](https://github.com/Colvars/gromacs).  When posting a message to the [Gromacs forum](https://gromacs.bioexcel.eu/) regarding the use of these patched releases, please specify "GROMACS modification: **Yes**".
+Versions of GROMACS prior to 2024 are no longer supported by the current version of Colvars: please use GROMACS 2024 or later.
 
 
 ## Which version of Colvars is recommended?
diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 0e93f7b13..8d004786b 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -14,10 +14,6 @@ set(CMAKE_CXX_EXTENSIONS OFF)
 if(NOT DEFINED CMAKE_CXX_STANDARD)
   set(CMAKE_CXX_STANDARD 11)
   set(CMAKE_CXX_STANDARD_REQUIRED ON)
-else()
-  if(${CMAKE_CXX_STANDARD} STREQUAL "98")
-    message(FATAL_ERROR "CMAKE_CXX_STANDARD must be 11 or later")
-  endif()
 endif()
 
 option(WARNINGS_ARE_ERRORS "Treats warnings as errors" OFF)
@@ -88,13 +84,31 @@ option(COLVARS_OPENMP "Build Colvars with (still limited) OpenMP support" ${COLV
 if(COLVARS_OPENMP)
   find_package(OpenMP)
   if(OpenMP_CXX_FOUND)
-    target_link_libraries(colvars OpenMP::OpenMP_CXX)
+    target_link_libraries(colvars PRIVATE OpenMP::OpenMP_CXX)
   endif()
 endif()
 
-
 include(buildColvarsLepton)
 
+
+option(COLVARS_MPI "Link against a MPI library" OFF)
+
+if(COLVARS_MPI)
+  find_package(MPI)
+  if(${MPI_FOUND})
+    include_directories(SYSTEM ${MPI_CXX_INCLUDE_PATH})
+    target_compile_options(colvars PRIVATE -DCOLVARS_MPI)
+    add_compile_options(-DCOLVARS_MPI)
+    target_link_libraries(colvars ${MPI_CXX_LIBRARIES})
+    set(COLVARS_MPI ON)
+  else()
+    if(NOT ${MPI_FOUND})
+      message(FATAL_ERROR "MPI not found.")
+    endif()
+  endif()
+endif()
+
+
 option(COLVARS_TCL "Link against the Tcl library" OFF)
 
 if(COLVARS_TCL)
@@ -118,13 +132,35 @@ if(COLVARS_TCL)
   else()
     target_compile_options(colvars PRIVATE -DCOLVARS_TCL)
   endif()
-  target_link_libraries(colvars ${TCL_LIBRARY})
+  target_link_libraries(colvars PUBLIC ${TCL_LIBRARY})
+endif()
+
+option(COLVARS_TORCH "Link against the Torch library" OFF)
+
+if(COLVARS_TORCH)
+  if (CMAKE_CXX_STANDARD LESS 17)
+    message(STATUS "Increase the CMAKE_CXX_STANDARD to 17")
+    set_property(TARGET colvars PROPERTY CXX_STANDARD 17)
+  else()
+    message(STATUS "Keep the CMAKE_CXX_STANDARD as ${CMAKE_CXX_STANDARD}")
+  endif()
+  if(DEFINED LIBTORCH_PREFIX)
+    find_package(Torch REQUIRED PATHS file(JOIN ${LIBTORCH_PREFIX} "share/cmake/Torch"))
+  else()
+    find_package(Torch REQUIRED)
+  endif()
+  if(Torch_FOUND)
+    target_compile_definitions(colvars PRIVATE -DCOLVARS_TORCH)
+    target_compile_options(colvars PRIVATE ${TORCH_CXX_FLAGS})
+    target_include_directories(colvars PRIVATE ${TORCH_INCLUDE_DIRS})
+    target_link_libraries(colvars PUBLIC ${TORCH_LIBRARIES})
+  endif()
 endif()
 
 option(BUILD_TOOLS "Build standalone tools" ON)
 
 option(BUILD_TESTS "Build tests" ON)
-
+ 
 if(CMAKE_CXX_COMPILER_ID STREQUAL "MSVC")
   # TODO fix linkage errors with Visual Studio...
   set(BUILD_TOOLS OFF)
diff --git a/cmake/buildColvarsLepton.cmake b/cmake/buildColvarsLepton.cmake
index fe8d72670..70977ff1b 100644
--- a/cmake/buildColvarsLepton.cmake
+++ b/cmake/buildColvarsLepton.cmake
@@ -18,7 +18,7 @@ if(COLVARS_LEPTON)
     target_compile_options(colvars PRIVATE -DLEPTON)
   endif()
   target_include_directories(colvars PRIVATE ${LEPTON_DIR}/include)
-  target_link_libraries(colvars lepton)
+  target_link_libraries(colvars PRIVATE lepton)
 
   # Silence warnings for Lepton
   target_compile_options(lepton PRIVATE $<$<CXX_COMPILER_ID:Clang>:-Wno-tautological-undefined-compare -Wno-unknown-warning-option>)
diff --git a/cmake/buildColvarsTests.cmake b/cmake/buildColvarsTests.cmake
index 1ba11c728..b5e3ad52e 100644
--- a/cmake/buildColvarsTests.cmake
+++ b/cmake/buildColvarsTests.cmake
@@ -15,6 +15,11 @@ if(BUILD_TESTS)
 
       # Copy the Colvars configuration files
       file(GLOB TEST_CONFIG_FILES ${COLVARS_SOURCE_DIR}/tests/input_files/*/test.in)
+      if(NOT COLVARS_TORCH)
+        # TODO create a way to detect test dependencies at some point
+        list(REMOVE_ITEM TEST_CONFIG_FILES ${COLVARS_SOURCE_DIR}/tests/input_files/torchann-dihedral_harmonic-fixed/test.in)
+      endif()
+
       foreach(TEST_CONFIG_FILE ${TEST_CONFIG_FILES})
         get_filename_component(TEST_NAME ${TEST_CONFIG_FILE} DIRECTORY)
         get_filename_component(TEST_NAME ${TEST_NAME} NAME)
@@ -23,7 +28,7 @@ if(BUILD_TESTS)
           -E copy ${TEST_CONFIG_FILE}
           ${CMAKE_BINARY_DIR}/tests/functional/${TEST_NAME}/test.in)
         add_test(NAME ${TEST_NAME}
-          COMMAND run_colvars_test ${TEST_NAME}/test.in
+          COMMAND run_colvars_test ${TEST_NAME}/test.in trajectory.xyz
           WORKING_DIRECTORY
           ${CMAKE_CURRENT_BINARY_DIR}/tests/functional)
       endforeach()
diff --git a/colvartools/write_index_group.tcl b/colvartools/write_index_group.tcl
index d48e19b5a..c3e688d26 100644
--- a/colvartools/write_index_group.tcl
+++ b/colvartools/write_index_group.tcl
@@ -1,10 +1,11 @@
 # Write a VMD selection into a GROMACS index file.
 
-# 1st argument is either a Tcl file channel or a file name: in the latter
-# case, content will be appended to that file.
-# 2nd argument is an atom selection proc, as returned by the atomselect
+# Parameters:
+# 1- either a Tcl file channel or a file name: in the latter
+#   case, content will be appended to that file.
+# 2- an atom selection proc, as returned by the atomselect
 # command.
-# 3rd argument is the name of the group.
+# 3- the name of the group.
 
 proc write_index_group { ndxfile sel name } {
     # Check that the name does not contain spaces or tabs
@@ -43,3 +44,41 @@ proc write_index_group { ndxfile sel name } {
         close ${output}
     }
 }
+
+# Write a GROMACS index file suitable for computing the alpha-helix
+# content of a helical segment
+
+# Parameters:
+# 1- either a Tcl file channel or a file name: in the latter
+#   case, content will be appended to that file.
+# 2- a selection text returning contiguous amino-acid residues
+# 3- optional: molecule id (default: top)
+# 4- optional: prefix for the group names (default: alpha_)
+
+proc write_alpha_groups { ndxfile seltext { mol top } { prefix alpha_ } } {
+
+    foreach atomname { N CA O } {
+        set sel [atomselect $mol "($seltext) and name $atomname"]
+        write_index_group $ndxfile $sel "${prefix}${atomname}"
+        $sel delete
+    }
+}
+
+# Write a GROMACS index file suitable for computing the dihedralPC
+# projection of a peptide chain
+
+# Parameters:
+# 1- either a Tcl file channel or a file name: in the latter
+#   case, content will be appended to that file.
+# 2- a selection text returning contiguous amino-acid residues
+# 3- optional: molecule id (default: top)
+# 4- optional: prefix for the group names (default: alpha_)
+
+proc write_dihedralPC_groups { ndxfile seltext { mol top } { prefix dihed_ } } {
+
+    foreach atomname { CA N C } {
+        set sel [atomselect $mol "($seltext) and name $atomname"]
+        write_index_group $ndxfile $sel "${prefix}${atomname}"
+        $sel delete
+    }
+}
\ No newline at end of file
diff --git a/devel-tools/build_test_library.cmake b/devel-tools/build_test_library.cmake
index 7f2d9f7af..7b87043d7 100644
--- a/devel-tools/build_test_library.cmake
+++ b/devel-tools/build_test_library.cmake
@@ -7,13 +7,19 @@ else()
   get_filename_component(COLVARS_SOURCE_DIR ${CMAKE_CURRENT_SOURCE_DIR} DIRECTORY)
 endif()
 
-set(COLVARS_LEPTON ON)
+if(EXISTS "/opt/libtorch")
+  if(NOT DEFINED CMAKE_CXX_STANDARD)
+    set(CMAKE_CXX_STANDARD 17)
+  endif()
+  if(${CMAKE_CXX_STANDARD} GREATER_EQUAL 17)
+    message("Enabling Torch interface, using library at /opt/libtorch")
+    set(DEFINE_TORCH "-DCOLVARS_TORCH=ON")
+    set(DEFINE_TORCH_PREFIX "-DLIBTORCH_PREFIX=/opt/libtorch")
+  endif()
+endif()
+
 if(NOT DEFINED CMAKE_CXX_STANDARD)
   set(CMAKE_CXX_STANDARD 11)
-else()
-  if(${CMAKE_CXX_STANDARD} GREATER 70)
-    set(COLVARS_LEPTON OFF)
-  endif()
 endif()
 
 if(NOT DEFINED BUILD_SHARED_LIBS)
@@ -54,6 +60,8 @@ if(COLVARS_TCL AND DEFINED TCL_DIR)
 endif()
 
 
+set(COLVARS_LEPTON ON)
+
 if(COLVARS_LEPTON)
   if(NOT DEFINED LEPTON_DIR)
     set(LEPTON_DIR "${COLVARS_SOURCE_DIR}/openmm-source/libraries/lepton")
@@ -82,8 +90,27 @@ else()
 endif()
 
 if(DEFINED ENV{CCACHE})
-  set(DEFINE_CC_CCACHE "-DCMAKE_C_COMPILER_LAUNCHER=$ENV{CCACHE}")
-  set(DEFINE_CXX_CCACHE "-DCMAKE_CXX_COMPILER_LAUNCHER=$ENV{CCACHE}")
+  set(CCACHE $ENV{CCACHE})
+else()
+  find_program(CCACHE "ccache")
+  if(CCACHE)
+    set(CCACHE "ccache")
+  endif()
+endif()
+
+if(NOT ${CCACHE} STREQUAL "CCACHE-NOTFOUND")
+  message(STATUS "Using ${CCACHE} as the compiler launcher")
+  set(DEFINE_CC_CCACHE "-DCMAKE_C_COMPILER_LAUNCHER=${CCACHE}")
+  set(DEFINE_CXX_CCACHE "-DCMAKE_CXX_COMPILER_LAUNCHER=${CCACHE}")
+endif()
+
+if(NOT DEFINED ENV{CXX})
+  # Use Clang if available to catch more errors
+  find_program(CLANG "clang++")
+  if(CLANG)
+    message(STATUS "Clang is available, using it as the default compiler")
+    set(DEFINE_CXX_COMPILER "-DCMAKE_CXX_COMPILER=clang++")
+  endif()
 endif()
 
 execute_process(
@@ -96,13 +123,18 @@ execute_process(
   -D WARNINGS_ARE_ERRORS=ON
   -D CMAKE_VERBOSE_MAKEFILE=ON
   -D CMAKE_CXX_STANDARD=${CMAKE_CXX_STANDARD}
+  ${DEFINE_CXX_COMPILER}
   ${DEFINE_CC_CCACHE}
   ${DEFINE_CXX_CCACHE}
+  ${DEFINE_PYTHON}
   -D COLVARS_TCL=${COLVARS_TCL}
   ${DEFINE_TCL_DIR}
   ${DEFINE_TCL_LIBRARY}
+  ${DEFINE_TORCH}
+  ${DEFINE_TORCH_PREFIX}
   -D COLVARS_LEPTON=${COLVARS_LEPTON}
   -D LEPTON_DIR=${LEPTON_DIR}
+  -D CMAKE_PREFIX_PATH="/opt/libtorch/share/cmake"
   RESULT_VARIABLE result
   )
 
diff --git a/devel-tools/compile-gromacs.sh b/devel-tools/compile-gromacs.sh
index 358dd30c4..e95ead5aa 100755
--- a/devel-tools/compile-gromacs.sh
+++ b/devel-tools/compile-gromacs.sh
@@ -16,14 +16,9 @@ compile_gromacs_target() {
     fi
 
     local CMAKE=cmake CTEST=ctest
-    if hash cmake3 >& /dev/null ; then
-        CMAKE=cmake3
-        CTEST=ctest3
-    fi
-    if hash ${CMAKE} >& /dev/null ; then
-        CMAKE_VERSION=$(${CMAKE} --version | head -1 | cut -d' ' -f3)
-    else
-        echo "Error: no CMake found." >& 2
+    if [ -e /opt/cmake/bin/cmake ] ; then
+        CMAKE=/opt/cmake/bin/cmake
+        CTEST=/opt/cmake/bin/ctest
     fi
 
     local GMX_SRC_DIR=""
@@ -74,6 +69,10 @@ compile_gromacs_target() {
         fi
     fi
 
+    if [ -d "/opt/libtorch" ] ; then
+        GMX_BUILD_OPTS+=(-DGMX_NNPOT=TORCH -DTorch_DIR=/opt/libtorch/share/cmake/Torch)
+    fi
+
     # When on GitHub Actions, build the tests as well
     if [ -n "${GITHUB_ACTION}" ] ; then
         export GROMACS_BUILD_TESTS=1
diff --git a/devel-tools/containers/CentOS9-devel-oneAPI.def b/devel-tools/containers/CentOS9-devel-oneAPI.def
new file mode 100755
index 000000000..12d960a3a
--- /dev/null
+++ b/devel-tools/containers/CentOS9-devel-oneAPI.def
@@ -0,0 +1,31 @@
+
+BootStrap: localimage
+From: CentOS9-devel.sif
+
+
+%help
+    Development environment for CentOS Stream Linux 9 with Intel oneAPI installed
+
+
+%setup
+    cat > ${APPTAINER_ROOTFS}/etc/yum.repos.d/oneAPI.repo << EOF
+[oneAPI]
+name=Intel® oneAPI repository
+baseurl=https://yum.repos.intel.com/oneapi
+enabled=1
+gpgcheck=1
+repo_gpgcheck=1
+gpgkey=https://yum.repos.intel.com/intel-gpg-keys/GPG-PUB-KEY-INTEL-SW-PRODUCTS.PUB
+EOF
+
+
+%post
+    dnf -y update
+    dnf -y install intel-basekit intel-hpckit
+    cat > /etc/profile.d/oneapi.sh << EOF
+if [ -z "${ONEAPI_ROOT}" ] ; then
+    echo "Usage of Intel oneAPI is subject to the license agreement at: https://www.intel.com/content/www/us/en/developer/articles/license/end-user-license-agreement.html"
+    source /opt/intel/oneapi/setvars.sh > /dev/null
+fi
+EOF
+    chmod 644 /etc/profile.d/oneapi.sh
diff --git a/devel-tools/containers/CentOS9-devel.def b/devel-tools/containers/CentOS9-devel.def
index a7756e2ed..643af92fb 100644
--- a/devel-tools/containers/CentOS9-devel.def
+++ b/devel-tools/containers/CentOS9-devel.def
@@ -46,7 +46,7 @@ From: quay.io/centos/centos:stream9
     source /etc/profile
     module load mpi
     if [ ! -d /opt/charm ] ; then
-        git clone --single-branch --depth=1 -b v7.0.0 https://github.com/UIUC-PPL/charm.git /opt/charm
+        git clone --single-branch --depth=1 -b v8.0.1 https://github.com/UIUC-PPL/charm.git /opt/charm
         cd /opt/charm
         export CCACHE_DIR=/tmp
         ./build charm++ mpi-linux-x86_64 -j16 --with-production && \
@@ -57,9 +57,23 @@ From: quay.io/centos/centos:stream9
     if [ ! -f /usr/local/bin/spiff ] ; then
         # Build and install spiff
         rm -fr /tmp/spiff
-        git clone https://github.com/jhenin/spiff /tmp/spiff && \
+        git clone https://github.com/Colvars/spiff /tmp/spiff && \
             make -C /tmp/spiff && \
             install /tmp/spiff/spiff /usr/local/bin/
     fi
 
+    # Download pre-built libTorch
+    rm -fr /opt/torch
+    curl -o /tmp/libtorch.zip https://download.pytorch.org/libtorch/cpu/libtorch-cxx11-abi-shared-with-deps-2.4.1%2Bcpu.zip
+    unzip /tmp/libtorch.zip -d /opt
 
+    # Install GitHub CLI
+    dnf -y config-manager --add-repo https://cli.github.com/packages/rpm/gh-cli.repo
+    dnf -y install gh --repo gh-cli
+
+    # Download pre-built recent CMake (mostly for GROMACS)
+    rm -fr /opt/cmake
+    mkdir -p /opt/cmake
+    # export GH_TOKEN=xxxxx (will needs this to run gh even on public repos)
+    gh release download v3.30.5 --repo https://github.com/Kitware/CMake --clobber --pattern '*linux-x86_64.sh'
+    bash cmake-3.30.5-linux-x86_64.sh  --skip-license --prefix=/opt/cmake
diff --git a/devel-tools/containers/README.md b/devel-tools/containers/README.md
index 40bd3bad8..234a4b13f 100644
--- a/devel-tools/containers/README.md
+++ b/devel-tools/containers/README.md
@@ -10,3 +10,13 @@ apptainer build container.sif container.def
 ```
 apptainer run container.sif
 ```
+
+4. (Optional) Push the container to the GitHub repository's "Packages"
+   section; currently we only have one package, called `devel-containers`,
+   which comes in different versions depending on the OS and software
+   contained.  For example, to update the most commonly used container
+   version:
+```
+apptainer push CentOS9-devel.sif oras://ghcr.io/colvars/devel-containers:CentOS9-devel
+```
+(note that the above requires having set up an access token for apptainer)
diff --git a/devel-tools/get_spiff b/devel-tools/get_spiff
index 01a8e8a99..e6122fc9b 100755
--- a/devel-tools/get_spiff
+++ b/devel-tools/get_spiff
@@ -12,7 +12,7 @@ get_spiff() {
             SPIFFDIR=$(dirname $0)/spiff
         fi
         if [ ! -d "${SPIFFDIR}" ] ; then
-            git clone --quiet --depth 1 https://github.com/jhenin/spiff.git "${SPIFFDIR}"
+            git clone --quiet --depth 1 https://github.com/Colvars/spiff.git "${SPIFFDIR}"
         fi
         if [ ! -x "${SPIFFDIR}"/spiff ] ; then
             if pushd "${SPIFFDIR}" > /dev/null ; then
diff --git a/devel-tools/print_pr_list.py b/devel-tools/print_pr_list.py
index 1afb0134f..8787f6e29 100755
--- a/devel-tools/print_pr_list.py
+++ b/devel-tools/print_pr_list.py
@@ -27,9 +27,11 @@ def affects_backend(labels, backend=None):
     return False
 
 
-def get_pr_list(state='merged'):
+def get_pr_list(state='merged', label=None):
     # 10,000 sounds like a reasonable limit for the Colvars repo
-    cmd = "gh pr list --state %s --limit 10000 --json number,url,mergedAt,title,author,labels" % state
+    cmd = f"gh pr list --state {state} --limit 10000 --json number,url,mergedAt,title,author,labels"
+    if label:
+        cmd += f" --label {label}"
     try:
         txt = subprocess.check_output(
             cmd, shell=True, stderr=subprocess.STDOUT).decode('UTF-8')
@@ -40,7 +42,7 @@ def get_pr_list(state='merged'):
 
 
 def get_pr_commits(number):
-    cmd = "gh pr view %s --json commits" % number
+    cmd = f"gh pr view {number} --json commits"
     try:
         txt = subprocess.check_output(
             cmd, shell=True, stderr=subprocess.STDOUT).decode('UTF-8')
@@ -84,7 +86,7 @@ def print_pr_report(kwargs):
         print()
         print("The following is a list of all pull requests:")
 
-    pr_db = get_pr_list(kwargs.get('state'))
+    pr_db = get_pr_list(kwargs.get('state'), label=kwargs['label'])
     all_authors = []
     for pr in pr_db:
         pr['mergedAt'] = date_parser.parse(pr['mergedAt']).timestamp()
@@ -116,6 +118,9 @@ def print_pr_report(kwargs):
                         choices=backends,
                         help="List PRs that affect only this backend; "
                         "default is all")
+    parser.add_argument('--label',
+                        type=str,
+                        help="List only PRs with this label")
     parser.add_argument('--state',
                         type=str,
                         default='merged',
diff --git a/doc/Makefile b/doc/Makefile
index c78c7a1cc..4b16c2ae3 100644
--- a/doc/Makefile
+++ b/doc/Makefile
@@ -1,6 +1,6 @@
 .PHONY: all pdf html doxygen webpage webpage-legacy images \
 	install clean clean-all \
-	update-code-refs update-cvscript-cmdline-doc updates
+	update-code-refs update-cvscript-cmdline-doc updates update-version-list
 
 ifeq ($(COLVARS_RELEASE),)
 # Unless defined otherwise, the release label is the name of the branch
@@ -90,7 +90,7 @@ clean-all: clean
 	@echo
 	@echo "Note: only removed files that this branch is set to build."
 
-version-list:
+update-version-list:
 	./print_engine_versions.sh > ../README-versions.md
 
 update-code-refs:
diff --git a/doc/colvars-code-refs.bib b/doc/colvars-code-refs.bib
index e953097a4..efda6d9c1 100644
--- a/doc/colvars-code-refs.bib
+++ b/doc/colvars-code-refs.bib
@@ -144,6 +144,20 @@ @article{Fiorin2020
   url = {https://doi.org/10.1002/jcc.26075}
 }
 
+% Updated multiple-walker ABF implementation
+@article{Fiorin2024,
+  author = {Fiorin, Giacomo and Marinelli, Fabrizio and Forrest, Lucy R. and Chen, Haochuan and Chipot, Christophe and Kohlmeyer, Axel and Santuz, Hubert and H{\'e}nin, J{\'e}rôme},
+  title = {Expanded Functionality and Portability for the Colvars Library},
+  journal = {J. Phys. Chem. {B}},
+  volume = {0},
+  number = {0},
+  pages = {null},
+  year = {2024},
+  doi = {10.1021/acs.jpcb.4c05604},
+  pmid = 39501453,
+  url = { https://doi.org/10.1021/acs.jpcb.4c05604}
+}
+
 % Umbrella-integration eABF estimator
 @article{Fu2016,
   author = {Fu, Haohao and Shao, Xueguang and Chipot, Christophe and Cai, Wensheng},
@@ -329,6 +343,39 @@ @article{White2014
   url = {https://doi.org/10.1021/ct500320c}
 }
 
+% OPES
+@article{Invernizzi2020,
+	title = {Rethinking {Metadynamics}: {From} {Bias} {Potentials} to {Probability} {Distributions}},
+	volume = {11},
+	issn = {1948-7185, 1948-7185},
+	shorttitle = {Rethinking {Metadynamics}},
+	url = {https://pubs.acs.org/doi/10.1021/acs.jpclett.0c00497},
+	doi = {10.1021/acs.jpclett.0c00497},
+	number = {7},
+	urldate = {2020-09-30},
+	journal = {J. Phys. Chem. Lett.},
+	author = {Invernizzi, Michele and Parrinello, Michele},
+	month = apr,
+	year = {2020},
+	pages = {2731--2736},
+}
+
+% OPES explore or adaptive kernels
+@article{Invernizzi2022,
+	title = {Exploration vs {Convergence} {Speed} in {Adaptive}-{Bias} {Enhanced} {Sampling}},
+	volume = {18},
+	issn = {1549-9618},
+	url = {https://doi.org/10.1021/acs.jctc.2c00152},
+	doi = {10.1021/acs.jctc.2c00152},
+	number = {6},
+	urldate = {2024-07-02},
+	journal = {J. Chem. Theory Comput.},
+	author = {Invernizzi, Michele and Parrinello, Michele},
+	month = jun,
+	year = {2022},
+	pages = {3988--3996},
+}
+
 
 % --- NO CITATIONS AVAILABLE YET FOR THESE FEATURES ---
 % Colvars-GROMACS interface
@@ -342,5 +389,6 @@ @article{White2014
 % coordNum pairlist
 % Custom functions (Lepton)
 % Scripted functions (Tcl)
+% torchANN colvar component 
 % ABMD bias
 % --- END ---
diff --git a/doc/colvars-refman-main.tex b/doc/colvars-refman-main.tex
index 383d9b2ff..978dbf594 100644
--- a/doc/colvars-refman-main.tex
+++ b/doc/colvars-refman-main.tex
@@ -1442,10 +1442,8 @@
 \item \refkey{gyration}{colvar|gyration}: radius of gyration of a group of atoms;
 \item \refkey{inertia}{colvar|inertia}: moment of inertia of a group of atoms;
 \item \refkey{inertiaZ}{colvar|inertiaZ}: moment of inertia of a group of atoms around a chosen axis;
-\cvnamebasedonly{
 \item \refkey{alpha}{colvar|alpha}: $\alpha$-helix content of a protein segment.
 \item \refkey{dihedralPC}{colvar|dihedralPC}: projection of protein backbone dihedrals onto a dihedral principal component.
-}
 \cvalchlambdaonly{
 \item \refkey{alchLambda}{colvar|alchLambda}: alchemical lambda parameter (for controlling the back-end).
 \item \refkey{alchFlambda}{colvar|alchFlambda}: force along alchLambda.
@@ -1680,6 +1678,16 @@
 3-dimensional unit vector $\mathbf{d} = (d_{x}, d_{y}, d_{z})$, with
 $|\mathbf{d}| = 1$.
 
+This multi-dimensional variable has two intrinsic degrees of freedom: however, these cannot be
+sampled independently as one-dimensional variables.  A decomposition in two dimensions can be done
+using \refkey{polarTheta}{colvar|polarTheta} and \refkey{polarPhi}{colvar|polarPhi} angles, with the
+caveat that the latter is ill-defined when the former approaches 0$^\circ$ or 180$^\circ$.
+
+The distance between two values of \texttt{distanceDir} is calculated internally as the angle (in
+radians) between the two unit vectors: this definition adapts the standard Euclidean distance to the
+unit sphere, to ensure that restraint forces comply with the mathematical constraint.
+
+
 \begin{cvcoptions}
 \item %
   \dupkey{group1}{\texttt{distanceDir}}{colvar|distance|group1}{\texttt{distance} component}
@@ -1841,6 +1849,10 @@
     }
 \end{cvcoptions}
 
+\textbf{Note:} \texttt{polarPhi} is ill-defined when the corresponding
+\refkey{polarTheta}{colvar|polarTheta} component is close to 0$^\circ$ or 180$^\circ$; please take
+measures to avoid sampling these configurations in your simulations.
+
 
 \cvsubsec{Contacts}{sec:cvc_contacts}
 
@@ -2490,16 +2502,32 @@
 
 \end{cvcoptions}
 
-\textbf{Tip: stopping the rotation of a protein.}  To stop the
+
+\paragraph*{Example: stopping the rotation of a protein.}  To stop the
 rotation of an elongated macromolecule in solution (and use an
 anisotropic box to save water molecules), it is possible to define a
 colvar with an \texttt{orientation} component, and restrain it through
 the \texttt{harmonic} bias around the identity rotation, \texttt{(1.0,
   0.0, 0.0, 0.0)}.  Only the overall orientation of the macromolecule
-is affected, and \emph{not} its internal degrees of freedom.  The user
-should also take care that the macromolecule is composed by a single
-chain, or disable \texttt{wrapAll} otherwise.
+is affected, and \emph{not} its internal degrees of freedom.  \cvnamdonly{In NAMD, the user
+should also take care that the macromolecule is composed by a single chain
+, or disable \texttt{wrapAll} otherwise.}
 
+\begin{cvexampleinput}
+\-colvar~\{\\
+\-~~name~Orient\\
+\-~~orientation~\{\\
+\-~~~~atoms~\{~\ldots~\}\\
+\-~~~~refPositionsFile~reference.pdb\\
+\-~~\}\\
+\-\}\\
+\-\\
+\-harmonic~\{~~~~~~~~~~~~~\#~Define~a~harmonic~restraint\\
+\-~~colvars~Orient~~~~~~~\#~acting~on~colvar~"Orient"\\
+\-~~centers~~(1.0,~0.0,~0.0,~0.0)~~\#~center~the~unit~quaternion~(no~rotation)\\
+\-~~forceConstant~500.0~~~~~~~~~~~~\#~unit~is~energy:~quaternions~are~dimensionless\\
+\-\}\\
+\end{cvexampleinput}
 
 
 \cvsubsubsec{\texttt{orientationAngle}: angle of rotation from reference coordinates.}{sec:cvc_orientationAngle}
@@ -2738,17 +2766,21 @@
 \end{cvcoptions}
 
 
-\cvnamebasedonly{
+
 
 \cvsubsec{Protein structure descriptors}{sec:cvc_protein}
 
 \cvsubsubsec{\texttt{alpha}: $\alpha$-helix content of a protein segment.}{sec:cvc_alpha}
 \labelkey{colvar|alpha}
 
-The block \texttt{alpha~\{...\}} defines the
-parameters to calculate the helical content of a segment of protein
-residues.  The $\alpha$-helical content across the $N+1$ residues
-$N_{0}$ to $N_{0}+N$ is calculated by the formula:
+The block \texttt{alpha~\{...\}} defines a measure of the helical content of a segment of
+protein residues, as a tunable combination of an angle term between alpha carbon atoms, and a
+1-4 hydrogen-bond term.
+To create a colvar that computes the helical content of a protein with several,
+non-contiguous helical segments, just define several \texttt{alpha} blocks inside a single \text{colvar} block,
+and give them linear combination coefficients that sum to 1 (see \texttt{componentCoeff} in section \ref{sec:cvc_superp}).
+
+The $\alpha$-helical content across the $N+1$ residues $N_{0}$ to $N_{0}+N$ is calculated by the formula:
 \begin{eqnarray}
   \label{eq:colvars_alpha}
   {
@@ -2810,8 +2842,26 @@
 \mathrm{N}^{(n+4)}$ hydrogen bond is defined through a \texttt{hBond}
 colvar component on the same atoms.
 
+
 \begin{cvcoptions}
+  \item %
+  \labelkey{colvar|alpha|prefix}
+  \keydef
+    {prefix}{%
+      \texttt{alpha}}{%
+      Prefix of atom groups to be used for computing the $\alpha$-helix content}{%
+      string}{%
+      \texttt{alpha\_}}{%
+    Atoms involved in an alpha-helix component are based on groups defined within a
+    GROMACS-style index file specified with \refkey{indexFile}{Colvars-global|indexFile} in the global
+    Colvars configuration, i.e. outside of a \texttt{colvar} block.
+    The group names must use a common prefix followed by atom names, e.g. \texttt{alpha\_N}, \texttt{alpha\_CA},
+    and \texttt{alpha\_O} when using the default prefix \texttt{alpha\_}.
+    The CA group is only required when the angle term is enabled, that is when \texttt{hBondCoeff} is less than 1.
+    This option lets users set a different prefix, for example, when several $\alpha$-helical segments
+    must be tracked.}
 
+\cvnamebasedonly{
 \item %
   \labelkey{colvar|alpha|residueRange}
   \key
@@ -2819,6 +2869,8 @@
       \texttt{alpha}}{%
       Potential $\alpha$-helical residues}{%
     ``$<$Initial residue number$>$-$<$Final residue number$>$''}{%
+    In some back-ends like NAMD and VMD, the atoms may be defined using their PSF segment name (segname)
+    and a range of residue numbers.
     This option specifies the range of residues on which this
     component should be defined.  The Colvars module looks for the
     atoms within these residues named ``\texttt{CA}'', ``\texttt{N}''
@@ -2835,7 +2887,7 @@
     This option sets the PSF segment identifier for the residues
     specified in \texttt{residueRange}.  This option is only required
     when PSF topologies are used.}
-
+} % end of \cvnamebasedonly
 
 \item %
   \labelkey{colvar|alpha|hBondCoeff}
@@ -2917,7 +2969,7 @@
 \labelkey{colvar|dihedralPC}
 
 The block \texttt{dihedralPC~\{...\}} defines the
-parameters to calculate the projection of backbone dihedral angles within
+parameters of the projection of backbone dihedral angles within
 a protein segment onto a \emph{dihedral principal component}, following
 the formalism of dihedral principal component analysis (dPCA) proposed by
 Mu et al.\cite{Mu2005} and documented in detail by Altis et
@@ -2937,17 +2989,31 @@
 + k_{4n-1} \cos (\phi_{n+1}) + k_{4n} \sin(\phi_{n+1})
 \end{equation}
 
-\texttt{dihedralPC} expects the same parameters as the \texttt{alpha}
-component for defining the relevant residues (\texttt{residueRange}
-and \texttt{psfSegID}) in addition to the following:
+The atoms involved in \texttt{dihedralPC} are defined by the same parameters as the \texttt{alpha}
+component.
 
 \begin{cvcoptions}
-
+  \item %
+  \labelkey{colvar|dihedralPC|prefix}
+  \keydef
+    {prefix}{%
+      \texttt{dihedralPC}}{%
+      Prefix of atom groups to be used for computing a dihedralPC projection}{%
+      string}{%
+      \texttt{dihed\_}}{%
+    Backbone atoms involved in a \texttt{dihedralPC} component are based on groups defined within a
+    GROMACS-style index file specified with \refkey{indexFile}{Colvars-global|indexFile} in the global
+    Colvars configuration, i.e. outside of a \texttt{colvar} block.
+    The group names must use a common prefix followed by atom names CA, N, and C, e.g. \texttt{dihed\_CA},
+    \texttt{dihed\_N}, and \texttt{dihed\_C} when using the default prefix \texttt{dihed\_}.}
+
+  \cvnamebasedonly{
 \item %
   \dupkey{residueRange}{\texttt{dihedralPC}}{colvar|alpha|residueRange}{\texttt{alpha} component}
 
 \item %
   \dupkey{psfSegID}{\texttt{dihedralPC}}{colvar|alpha|psfSegID}{\texttt{alpha} component}
+} % end of \cvnamebasedonly
 
 \item %
   \key
@@ -2968,7 +3034,6 @@
     Number of the eigenvector to be used for this component.}
 \end{cvcoptions}
 
-} % end of \cvnamebasedonly
 
 \cvalchlambdaonly{
 
@@ -3735,7 +3800,7 @@
 \item %
   \labelkey{colvar|mapTotal|atomWeights}
   \keydef
-    {atoms}{%
+    {atomWeights}{%
     \texttt{mapTotal}}{%
     Weights to assign to each atom}{%
     list of space-separated decimals}{%
@@ -5551,13 +5616,12 @@
   }
 \end{itemize}
 
-\cvnamdonly{
 \cvsubsubsec{Multiple-walker ABF}{sec:colvarbias_abf_shared}
 \label{sec:mw-ABF}
 
-This implements the multiple-walker ABF scheme described in \cite{Minoukadeh2010}. The reference for this
-implementation is \cite{Comer2014c}.
-This feature requires that \MDENGINE be compiled and executed with multiple-replica
+This implements the multiple-walker ABF scheme described in \cite{Minoukadeh2010}. The references for this
+implementation are \cite{Comer2014c} and \cite{Fiorin2024}.
+This feature requires that \MDENGINE{} be compiled and executed with multiple-replica
 support.
 
 If \refkey{shared}{abf|shared} is enabled, the total force samples will be synchronized among all replicas
@@ -5567,14 +5631,15 @@
 Thus, it is as if total force samples among all replicas are gathered in a single shared buffer.
 Shared ABF allows all replicas to benefit from the sampling done by other replicas and can lead to faster convergence of the biasing force.
 
+\cvnamdonly{
 An implementation of the selection mechanism described in \cite{Comer2014c} is provided as a set of Tcl scripts in \texttt{colvartools/mwABF\_selection.tcl} in the Colvars repository.
 Compared with the initial implementation, the current implementation supports selection on sets of up to 3 colvars.
 To reduce noise, samples can be counted in a hybercube around the current bin (see Tcl script for details).
 A set of example NAMD inputs can be found in the \texttt{namd/tests/library/multiple\_walker\_abf} directory.
-
+} % end of \cvnamdonly
 
 \paragraph{Output files of multiple-walker ABF.}
-In multiple-walker ABF runs, each walker now outputs gradient and count files containing only data collected locally (this is a change in version 2024-01-06).
+In multiple-walker ABF runs, since Colvars version 2024-01-06, each walker outputs gradient and count files containing only data collected locally.
 In addition, the first walker outputs the collected data using the common prefix, with an additional \texttt{".all"} string (i.e. file names ending with \texttt{".all.count"}, \texttt{".all.grad"} etc.).
 
 
@@ -5600,7 +5665,6 @@
     Because this forces the replicas to synchronize, small values of this parameter may slightly reduce the overall throughput, especially on systems with unequal performance.
   }
 \end{itemize}
-}
 
 \cvsubsubsec{Output files}{sec:colvarbias_abf_output}
 
@@ -6489,6 +6553,385 @@
 \end{itemize}
 
 
+\cvsubsec{On-the-fly probability enhanced sampling (OPES)}{sec:colvarbias_opes}
+
+This biasing method implements the on-the-fly probability enhanced sampling (OPES) with metadynamics-like target distribution.\cite{Invernizzi2020}
+The bias samples target distributions defined via their marginal distribution
+$p^{\mathrm{tg}}(\boldsymbol{\xi})$ over some CVs, $\boldsymbol{\xi} = \boldsymbol{\xi}(x)$.
+By default \texttt{opes{\textunderscore}metad} targets the well-tempered distribution, $p^{\mathrm{WT}}(\boldsymbol{\xi}) = [P(\boldsymbol{\xi})]^{1/\gamma}$, where $\gamma$ is known as the \texttt{biasfactor}.
+Similarly to \texttt{metadynamics}, \texttt{opes{\textunderscore}metad} optimizes the bias on-the-fly, with a given \refkey{newHillfrequency}{opes_metad|newHillFrequency}.
+It does so by reweighting via kernel density estimation of the unbiased distribution in the CV space, $P(\boldsymbol{\xi})$.
+A compression algorithm is used to prevent the number of kernels from growing linearly with the simulation time.
+The bias at step $n$ is
+\begin{equation}\label{eq:opes_potential}
+V_n\left(\boldsymbol{\xi}\right) = -k_{\mathrm{B}}T\left(1-1/\gamma\right)\ln\left(\frac{P_n(\boldsymbol{\xi})}{Z_n}+\epsilon\right),
+\end{equation}
+where the probability $P_n \left(\boldsymbol{\xi}\right)$ and the normalization factor $Z_n$ are computed as
+\begin{equation}
+P_n (\boldsymbol{\xi}) = \frac{\sum_k^n w_k G(\boldsymbol{\xi}, \boldsymbol{\xi}_k)}{\sum_k^n w_k}
+\end{equation}
+\begin{equation}
+Z_n = \frac{1}{|\Omega_n|}\int_{\Omega_n} P_n \left(\boldsymbol{\xi}\right) \mathrm{d}\boldsymbol{\xi},
+\end{equation}
+where the weights $w_k$ are given by $w_k = \exp(\beta V_{k-1}(\boldsymbol{\xi}_k))$, and the Gaussian kernels
+$G\left(\boldsymbol{\xi}, \boldsymbol{\xi}'\right) = h\exp\left[-1/2\left(\boldsymbol{\xi}-\boldsymbol{\xi}'\right)^T \Sigma^{-1}\left(\boldsymbol{\xi}-\boldsymbol{\xi}'\right)\right]$ have a diagonal covariance matrix $\Sigma_{ij}=\sigma^2 \delta_{ij}$ and fixed height $h=\Pi_i (\sigma_i \sqrt{2\pi})^{-1}$ (see Ref.\cite{Invernizzi2020} for a complete description of the method).
+
+If the exploration mode (keyword \refkey{explore}{opes_metad|explore}) is on, then the on-the-fly target probability distribution $p^{\mathrm{WT}}(\boldsymbol{\xi})$ is used to define the biasing energy:
+\begin{equation}\label{eq:opes_potential_explore}
+V_n \left(\boldsymbol{\xi}\right)=-k_{\mathrm{B}} T\left(\gamma - 1\right)\ln{\left(\frac{p_n^{\mathrm{WT}}(\boldsymbol{\xi})}{Z_n}+\epsilon\right)},
+\end{equation}
+(See Ref.\cite{Invernizzi2022} for a complete description of the exploration mode.)
+
+The implementation of \texttt{opes{\textunderscore}metad}\ and its documentation are largely based on the \href{https://www.plumed.org/doc-master/user-doc/html/_o_p_e_s__m_e_t_a_d__e_x_p_l_o_r_e.html}{OPES module} of the \href{https://www.plumed.org/}{PLUMED} package.
+
+
+\cvsubsubsec{Implementation notes}{sec:colvarbias_opes_notes}
+Compared to the the OPES module in PLUMED \cite{tribello_plumed_2014}, this implementation currently has the following limitations:
+\begin{itemize}
+\item Colvars does not support chaining bias actions in PLUMED, so the Colvars OPES implementation cannot take the biasing energies of other biases, such as harmonic restraints, into account for the internal reweighting, which means that there is no way to achieve the same functionality as the \texttt{EXTRA\_BIAS} option in the OPES module in PLUMED. This means that it is not possible to sample a custom target distribution in the Colvars OPES implementation.
+\item Due to the same limitation of Colvars as described above, you cannot collect samples on-the-fly by chaining \texttt{opes{\textunderscore}metad} with a weighted histogram for PMF calculations. Although the PMF calculation via reweighting is implemented into the \refkey{pmf}{opes_metad|pmf} option, the functionality is quite limited. The CVs in \refkey{pmfColvars}{opes_metad|pmf_colvars} must be among the biased ones. In other words, you cannot apply bias on $(\xi_1, \xi_2)$ and compute the PMF along $\xi_3$ by the on-the-fly reweighting using \refkey{pmf}{opes_metad|pmf} (you can only compute the PMF along $\xi_1$, $\xi_2$ or $(\xi_1, \xi_2)$). In addition, you can only specify one set of CVs for estimating the PMF (you cannot apply the OPES bias on $(\xi_1, \xi_2, \xi_3)$ and compute two 2D PMFs along $(\xi_1, \xi_2)$ and $(\xi_2, \xi_3)$ simultaneously using the \refkey{pmf}{opes_metad|pmf} option). However, you can always bypass this limitation by post-hoc reweighting with the trajectories.
+\item Colvars computes the biases in parallel with SMP, so it cannot use multiple threads again for computing the probability and the normalization factor, searching the kernels that are able to compress and updating the neighbor list. As a result, the CPU performance of this implementation may be slower than the PLUMED OPES module.
+\end{itemize}
+
+The following table summarizes the differences of the option names in Colvars and the corresponding option names in the PLUMED OPES module:
+\begin{table}[h]
+\centering
+\begin{tabular}{ll}
+\textbf{Colvars keyword} & \textbf{PLUMED keyword} \\
+\hline
+barrier & BARRIER \\
+newHillFrequency & PACE \\
+gaussianSigma & SIGMA \\
+gaussianSigmaMin & SIGMA\_MIN \\
+kernelCutoff & KERNEL\_CUTOFF \\
+compressionThreshold & COMPRESSION\_THRESHOLD \\
+adaptiveSigma & (use SIGMA=ADAPTIVE) \\
+adaptiveSigmaStride & ADAPTIVE\_SIGMA\_STRIDE \\
+neighborList & NLIST \\
+neighborListNewHillReset & NLIST\_PACE\_RESET \\
+neighborListParameters & NLIST\_PARAMETERS \\
+noZed & NO\_ZED \\
+fixedGaussianSigma & FIXED\_SIGMA \\
+recursiveMerge & (the opposite of RECURSIVE\_MERGE\_OFF) \\
+calcWork & CALC\_WORK \\
+multipleReplicas & WALKERS\_MPI
+\end{tabular}
+\end{table}
+
+The PLUMED options for restarting (\texttt{STATE\_RFILE}, \texttt{STATE\_WFILE} and \texttt{STATE\_WSTRIDE}) are not necessary in Colvars, since Colvars has a unified mechanism to save the information required for restarting in the \texttt{.colvars.state} file.
+
+\cvsubsubsec{General options}{sec:colvarbias_opes_general_options}
+To enable a OPES-based calculation, a \texttt{opes{\textunderscore}metad \{...\}} block must be included in the Colvars configuration file. The \texttt{opes{\textunderscore}metad} block supports the following options:
+\begin{itemize}
+\item \dupkey{name}{\texttt{opes{\textunderscore}metad}}{sec:colvarbias}{biasing and analysis methods}
+\item \dupkey{colvars}{\texttt{opes{\textunderscore}metad}}{sec:colvarbias}{biasing and analysis methods}
+\item \dupkey{outputEnergy}{\texttt{opes{\textunderscore}metad}}{sec:colvarbias}{biasing and analysis methods}
+\item %
+  \labelkey{opes_metad|barrier}
+  \key
+    {barrier}{%
+    \texttt{opes{\textunderscore}metad}}{%
+    The highest free-energy barrier you wish to overcome (\energyunit)}{%
+    positive decimal}{%
+    This parameter should be set to be at least equal to the highest free energy barrier you wish to overcome. If it is much lower than that, you will not cross the barrier, if it is much higher, convergence might take a little longer. If the system has a basin that is clearly more stable than the others, it is better to start the simulation from there.}
+\item %
+  \labelkey{opes_metad|newHillFrequency}
+  \key
+    {newHillFrequency}{%
+    \texttt{opes{\textunderscore}metad}}{%
+    Frequency of hill creation}{%
+    positive integer}{%
+    The frequency for kernel deposition.}
+\item %
+  \labelkey{opes_metad|biasfactor}
+  \keydef
+    {biasfactor}{%
+    \texttt{opes{\textunderscore}metad}}{%
+    The $\gamma$ biasfactor used for the well-tempered target distribution}{%
+    positive decimal or ``inf''}{%
+    $\mathrm{barrier} / k_{\mathrm{B}} T$}{%
+    This option sets the $\gamma$ in Eq.(\ref{eq:opes_potential}). If setting to ``inf'', the target distribution is uniform. It cannot be ``inf'' in the exploration mode.}
+\item %
+  \labelkey{opes_metad|sigma}
+  \key
+    {gaussianSigma}{%
+    \texttt{opes{\textunderscore}metad}}{%
+    The initial widths of the kernels (divided by the square root of gamma in exploration mode)}{%
+    positive decimal}{%
+    This option sets the initial $\sigma$ values of the Gaussian kernels. The number of \texttt{gaussianSigma} values should match the number of CVs used by \texttt{colvars}. If \refkey{adaptiveSigma}{opes_metad|adaptive_sigma} is set, then this option can be ignored.}
+\item %
+  \labelkey{opes_metad|sigma_min}
+  \key
+    {gaussianSigmaMin}{%
+    \texttt{opes{\textunderscore}metad}}{%
+    The minimum widths of the kernels (divided by the square root of gamma in exploration mode)}{%
+    positive decimal (optional)}{%
+    This option sets the minimum $\sigma$ values of the Gaussian kernels. The number of \texttt{gaussianSigmaMin} values should match the number of CVs used by \texttt{colvars}. The OPES method scales down the $\sigma$ during the simulation, and will never shrink $\sigma$ under \texttt{gaussianSigmaMin} if this option is set.}
+\item %
+  \labelkey{opes_metad|explore}
+  \keydef
+    {explore}{%
+    \texttt{opes{\textunderscore}metad}}{%
+    Exploration mode}{%
+    boolean}{%
+    \texttt{off}}{%
+    If enabled, the OPES exploration mode will be used (see Ref.\cite{Invernizzi2022} for more information about the exploration mode).}
+\item %
+  \labelkey{opes_metad|epsilon}
+  \keydef
+    {epsilon}{%
+    \texttt{opes{\textunderscore}metad}}{%
+    The value of the regularization constant for the probability}{%
+    positive decimal}{%
+    $\exp(-\mathrm{barrier} / k_{\mathrm{B}} T / (1-1/\gamma))$}{%
+    This option sets the $\epsilon$ in Eq.(\ref{eq:opes_potential}).}
+\item %
+  \labelkey{opes_metad|kernel_cutoff}
+  \keydef
+    {kernelCutoff}{%
+    \texttt{opes{\textunderscore}metad}}{%
+    Truncate kernels at this distance, in units of $\sigma$}{%
+    positive decimal}{%
+    $\sqrt{2*\mathrm{barrier}/k_{\mathrm{B}} T/(1-1/\gamma)}$}{%
+    If the value of $(\boldsymbol{\xi}-\boldsymbol{\xi}')^T \Sigma^{-1}(\boldsymbol{\xi}-\boldsymbol{\xi}')$ is larger than the square of this value, then $G(\boldsymbol{\xi}, \boldsymbol{\xi}')$ is evaluated as zero.}
+\item %
+  \labelkey{opes_metad|compression_threshold}
+  \keydef
+    {compressionThreshold}{%
+    \texttt{opes{\textunderscore}metad}}{%
+    Merge kernels if closer than this threshold, in units of $\sigma$}{%
+    positive decimal}{%
+    1.0}{%
+    Kernels will be merged the distances of their centers (scaled by the square of $\sigma$) are closer than this threshold.}
+\item %
+  \labelkey{opes_metad|adaptive_sigma}
+  \keydef
+    {adaptiveSigma}{%
+    \texttt{opes{\textunderscore}metad}}{%
+    Adaptively compute the bandwidths}{%
+    boolean}{%
+    \texttt{off}}{%
+    If enabled, the values of $\sigma$ of CVs are computed adaptively based on their variances. See the Supporting Information of Ref.\cite{Invernizzi2022} for more details.}
+\item %
+  \labelkey{opes_metad|adaptive_sigma_stride}
+  \keydef
+    {adaptiveSigmaStride}{%
+    \texttt{opes{\textunderscore}metad}}{%
+    Number of steps for measuring adaptive sigma}{%
+    positive integer}{%
+    $10\times\mathrm{newHillFrequency}$}{%
+    This option sets the number of steps for measuring the rolling variances of CVs that are used by the adaptive kernel bandwidth algorithm. See the Supporting Information of Ref.\cite{Invernizzi2022} for more details.}
+\item %
+  \labelkey{opes_metad|nlist}
+  \keydef
+    {neighborList}{%
+    \texttt{opes{\textunderscore}metad}}{%
+    Use neighbor list for kernels summation (experimental)}{%
+    boolean}{%
+    \texttt{off}}{%
+    If enabled, a neighbor list will be used for kernels summation.}
+\item %
+  \labelkey{opes_metad|nlist_pace_reset}
+  \keydef
+    {neighborListNewHillReset}{%
+    \texttt{opes{\textunderscore}metad}}{%
+    Force the reset of the neighbor list at each time when depositing a new hill}{%
+    boolean}{%
+    \texttt{off}}{%
+    If enabled, the neighbor list will be rebuilt at each time when depositing a new hill.}
+\item %
+  \labelkey{opes_metad|nlist_param}
+  \keydef
+    {neighborListParameters}{%
+    \texttt{opes{\textunderscore}metad}}{%
+    The two cutoff parameters of the neighbor list}{%
+    positive decimals}{%
+    3.0 0.5}{%
+    The first parameter is the maximum distance of neighboring kernels. The second parameters is the threshold for rebuilding.}
+\item %
+  \labelkey{opes_metad|no_zed}
+  \keydef
+    {noZed}{%
+    \texttt{opes{\textunderscore}metad}}{%
+    Do not normalize the probability over the explored CV space}{%
+    boolean}{%
+    \texttt{off}}{%
+    If enabled, $Z_n$ is always 1.}
+\item %
+  \labelkey{opes_metad|fixed_sigma}
+  \keydef
+    {fixedSigma}{%
+    \texttt{opes{\textunderscore}metad}}{%
+    Do not scale down $\boldsymbol{\sigma}$}{%
+    boolean}{%
+    \texttt{off}}{%
+    If enabled, $\boldsymbol{\sigma}$ will not be decreased as the simulation proceeds.}
+\item %
+  \labelkey{opes_metad|recursive_merge}
+  \keydef
+    {recursiveMerge}{%
+    \texttt{opes{\textunderscore}metad}}{%
+    Merge the kernels recursively}{%
+    boolean}{%
+    \texttt{on}}{%
+    If enabled, the kernels will be compressed recursively when a new kernel is added.}
+\item %
+  \labelkey{opes_metad|calc_work}
+  \keydef
+    {calcWork}{%
+    \texttt{opes{\textunderscore}metad}}{%
+    Calculate the work done by the bias}{%
+    boolean}{%
+    \texttt{off}}{%
+    If enabled, the total accumulated work will be computed.}
+\end{itemize}
+
+\cvsubsubsec{Multiple-walker options}{sec:colvarbias_opes_multiple_walker_options}
+
+The following options can be used for the multiple-walker OPES, and require the direct communication between replicas through MPI\cvnamdonly{ or a Charm++ platform that supports partitions}:
+\begin{itemize}
+\item %
+  \labelkey{opes_metad|multipleReplicas}
+  \keydef
+    {multipleReplicas}{%
+    \texttt{opes{\textunderscore}metad}}{%
+    Enable multiple-walker OPES}{%
+    boolean}{%
+    \texttt{off}}{%
+    This option turns on multiple-walker communication between replicas.}
+\item %
+  \labelkey{opes_metad|replicaID}
+  \keydef
+    {replicaID}{%
+    \texttt{opes{\textunderscore}metad}}{%
+    Set the identifier for this replica (required only for independent jobs)}{%
+    string}{%
+    replica index)}{%
+    If \refkey{multipleReplicas}{opes_metad|multipleReplicas} is \texttt{on}, this option sets a unique identifier for this replicas.
+    Specifying this option is thus only required when the replicas are launched as independent computations:
+    when the replicas share a common parallel communication framework (i.e.\ they are all launched together as a single message-passing computation via MPI\cvnamdonly{or Charm++}) the default value of this keyword is the replica's numeric index (zero-based).
+}
+\item
+  \labelkey{opes_metad|sharedFreq}
+  \keydef{sharedFreq}{\texttt{opes{\textunderscore}metad}}{%
+    Frequency (in number of steps) at which force samples are synchronized among the replicas}
+  {positive integer or zero}
+  {\refkey{outputFreq}{colvarbias|outputFreq}}
+  {
+    Every \texttt{sharedFreq} steps, the replicas communicate the samples that have been gathered since the last synchronization time.
+    Because this forces the replicas to synchronize, small values of this parameter may slightly reduce the overall throughput, especially on systems with unequal performance.
+  }
+\end{itemize}
+
+\cvsubsubsec{Output options}{sec:colvarbias_opes_output_options}
+
+The following options are used for setting the PMF and trajectory output. The PMF is calculated based on reweighting the CVs specified by \refkey{pmfColvars}{opes_metad|pmf_colvars}, which collects on-the-fly the biasing energy $V(\boldsymbol{\xi})$ and the values of CVs of every step, and builds a weighted histogram to calculate the unbiased probability of $\boldsymbol{\xi}$
+\begin{equation}
+\langle \mathcal{P}\left(\boldsymbol{\xi}'\right) \rangle = \dfrac{\sum_{t=0}^N \delta\left(\boldsymbol{\xi}\left(\mathbf{x}\right)-\boldsymbol{\xi}'\right) \exp\left(\frac{V(\boldsymbol{\xi})}{k_{\mathrm{B}} T}\right)}{\sum_{t=0}^N \exp\left(\frac{V(\boldsymbol{\xi})}{k_{\mathrm{B}} T}\right)}
+\end{equation}
+where $N$ is the total number of simulation steps, $\boldsymbol{\xi}'$ is the grid center in the histogram, and $\delta$ is the dirac delta function. The PMF is then obtained by
+\begin{equation}
+A(\boldsymbol{\xi}')=-k_{\mathrm{B}} T \ln{\langle \mathcal{P}(\boldsymbol{\xi}') \rangle} + A_0
+\end{equation}
+where $A_0$ is a constant to ensure $A(\boldsymbol{\xi}')$ on every grid of the histogram is not negative.
+
+\begin{itemize}
+\item %
+  \labelkey{opes_metad|pmf}
+  \keydef
+    {pmf}{%
+    \texttt{opes{\textunderscore}metad}}{%
+    Output the PMF}{%
+    boolean}{%
+    \texttt{off}}{%
+    This option turns on the PMF output based on reweighting.}
+\item %
+  \labelkey{opes_metad|pmf_colvars}
+  \key
+    {pmfColvars}{%
+    \texttt{opes{\textunderscore}metad}}{%
+    The CVs used for estimating the PMF}{%
+    positive decimal}{%
+    This option sets the CVs used for the PMF. The CVs specified in this option must have appeared in \refkey{colvars}{colvarbias|colvars} and had the boundaries and widths.}
+\item %
+  \labelkey{opes_metad|pmf_hist_freq}
+  \keydef
+    {pmfHistoryFrequency}{%
+    \texttt{opes{\textunderscore}metad}}{%
+    The frequency of saving the PMF history file}{%
+    positive integer}{%
+    0}{%
+    If this option is larger than 0 and \refkey{pmf}{opes_metad|pmf} is on, then every \texttt{pmfHistoryFrequency} steps the current PMF will also be saved into ``\outputName\texttt{.colvars.$<$name$>$.$<$replicaID$>$.hist.pmf}''.}
+\item %
+  \labelkey{opes_metad|pmf_shared}
+  \keydef
+    {pmfShared}{%
+    \texttt{opes{\textunderscore}metad}}{%
+    Output a global PMF for multiple-walker OPES}{%
+    boolean}{%
+    \texttt{on}}{%
+    If \refkey{multipleReplicas}{opes_metad|multipleReplicas} is on and this option is also on, then a global reweighting histogram will be built to collect samples from all replicas, and the corresponding global PMF is written into ``\outputName\texttt{.colvars.$<$name$>$.$<$replicaID$>$.global.pmf}'' by replica 0. The history global PMF is also written to ``\outputName\texttt{.colvars.$<$name$>$.$<$replicaID$>$.global.hist.pmf}'' by replica 0.}
+\item %
+  \labelkey{opes_metad|print_trajectory_frequency}
+  \keydef
+    {printTrajectoryFrequency}{%
+    \texttt{opes{\textunderscore}metad}}{%
+    The frequency of saving the trajectories}{%
+    positive integer}{%
+    \refkey{colvarsTrajFrequency}{Colvars-global|colvarsTrajFrequency}}{%
+    If this option is larger than 0, then every \texttt{printTrajectoryFrequency}, the simulation time in ps, the values of CVs, the biasing energy, $c(t)$, $Z_n$ (if \refkey{noZed}{opes_metad|no_zed} is off), the effective sample size ($N_{\mathrm{eff}}$ in Ref.\cite{Invernizzi2020}), the work (if \refkey{calcWork}{opes_metad|calc_work} is on), the total number of compressed kernels, the number of kernels in the neighbor list (if \refkey{neighborList}{opes_metad|nlist} is on), and the number of steps from the last neighbor list update (if \refkey{neighborList}{opes_metad|nlist} is on) will be written to
+    \\``\outputName\texttt{.colvars.$<$name$>$.$<$replicaID$>$.misc.traj}''.
+    }
+\end{itemize}
+
+Similar to the output file specified by the \texttt{FILE} option in the PLUMED implementation, the output file ``\outputName\texttt{.colvars.$<$name$>$.$<$replicaID$>$.kernels.dat}'' includes all deposited uncompressed kernels (the step number of deposition, the kernel center, the Gaussian kernel $\sigma$, the height of the kernel, and the biasing energy in $k_{\mathrm{B}} T$). The format of \texttt{.kernels.dat} files manages to be compatible with the post-processing tools provided in \href{https://www.plumed.org/doc-v2.7/user-doc/html/opes-metad.html}{the PLUMED OPES tutorial}, so that it is possible to run \texttt{State{\textunderscore}from{\textunderscore}Kernels.py} and then \texttt{FES{\textunderscore}from{\textunderscore}State.py} to get the PMF along the biased CVs. Besides the \refkey{pmf}{opes_metad|pmf} option, there are two ways to manually estimate the PMF, namely (i) reweighting the trajectories using the biasing energy either in the \texttt{.colvars.traj} file (with \texttt{outputEnergy}) or the \refkey{.misc.traj}{opes_metad|print_trajectory_frequency} file (the \texttt{$<$name$>$.bias} column), and (ii) summing up all the kernels (see Ref.\cite{Invernizzi2020} for more information).
+
+\cvsubsubsec{Example input}{sec:colvarbias_opes_example}
+
+\noindent\textbf{Example:} OPES with adaptive kernel bandwidth, neighbor list and PMF based on reweighting.\\
+\begin{cvexampleinput}
+\-colvarsTrajFrequency~~~~500         \\
+                                      \\
+\-colvar~\{                           \\
+\-\-~~name~phi                        \\
+\-\-~~lowerBoundary~-180              \\
+\-\-~~upperBoundary~180               \\
+\-\-~~width~5.0                       \\
+\-\-~~dihedral \{                     \\
+\-\-~~~~group1~\{atomNumbers~\{~5~\}\}\\
+\-\-~~~~group2~\{atomNumbers~\{~7~\}\}\\
+\-\-~~~~group3~\{atomNumbers~\{~9~\}\}\\
+\-\-~~~~group4~\{atomNumbers~\{~15\}\}\\
+\-\-~~\}                              \\
+\-\}                                  \\
+                                      \\
+\-colvar~\{                           \\
+\-~~name~psi                          \\
+\-~~lowerBoundary~-180                \\
+\-~~upperBoundary~180                 \\
+\-~~width~5.0                         \\
+\-~~dihedral \{                       \\
+\-~~~~group1~\{atomNumbers~\{~7~\}\}  \\
+\-~~~~group2~\{atomNumbers~\{~9~\}\}  \\
+\-~~~~group3~\{atomNumbers~\{~15~\}\} \\
+\-~~~~group4~\{atomNumbers~\{~17~\}\} \\
+\-~~\}                                \\
+\-\}                                  \\
+                                      \\
+\-opes\_metad~\{                      \\
+\-~~colvars~phi~psi                   \\
+\-~~newHillFrequency~500              \\
+\-~~barrier~11.950286806883364        \\
+\-~~adaptiveSigma~on                  \\
+\-~~neighborList~on                   \\
+\-~~printTrajectoryFrequency~500      \\
+\-~~pmf~on                            \\
+\-~~pmfColvars~phi~psi                \\
+\-~~pmfHistoryFrequency~1000          \\
+\-~~outputEnergy~on                   \\
+\-\}
+\end{cvexampleinput}
+
 
 \cvsubsec{Harmonic restraints}{sec:colvarbias_harmonic}
 
@@ -6742,11 +7185,12 @@
     dependence of the energy on $\lambda$ around $k_\lambda = 0$.}
 
 \item %
-  \key
+  \keydef
     {targetEquilSteps}{%
     \texttt{harmonic}}{%
     Number of steps discarded from TI estimate}{%
     positive integer}{%
+    0}{%
     Defines the number of steps within each stage that are considered
     equilibration and discarded from the restraint free energy derivative
     estimate reported reported in the output.}
diff --git a/doc/colvars-refman.bib b/doc/colvars-refman.bib
index 9ca858816..8ae6dbc64 100644
--- a/doc/colvars-refman.bib
+++ b/doc/colvars-refman.bib
@@ -388,3 +388,20 @@ @article{Miao2015
   year = {2015},
   pages = {3584--3595}
 }
+
+@article{tribello_plumed_2014,
+  title = {{PLUMED} 2: {New} feathers for an old bird},
+  volume = {185},
+  issn = {00104655},
+  shorttitle = {{PLUMED} 2},
+  url = {http://linkinghub.elsevier.com/retrieve/pii/S0010465513003196},
+  doi = {10.1016/j.cpc.2013.09.018},
+  language = {en},
+  number = {2},
+  urldate = {2017-10-23},
+  journal = {Comput. Phys. Commun.},
+  author = {Tribello, Gareth A. and Bonomi, Massimiliano and Branduardi, Davide and Camilloni, Carlo and Bussi, Giovanni},
+  month = feb,
+  year = {2014},
+  pages = {604--613}
+}
diff --git a/doc/cv_version.tex b/doc/cv_version.tex
index c89f44592..feaa6ffcc 100644
--- a/doc/cv_version.tex
+++ b/doc/cv_version.tex
@@ -1 +1 @@
-\newcommand{\cvversion}{2024-09-17}
+\newcommand{\cvversion}{2024-11-13}
diff --git a/doc/cvscript-fix-modify.tex b/doc/cvscript-fix-modify.tex
index c1ab5dcde..e7b4138ca 100644
--- a/doc/cvscript-fix-modify.tex
+++ b/doc/cvscript-fix-modify.tex
@@ -305,6 +305,15 @@
 \-~~~~\texttt{values : string - The values}
 \end{mdexampleinput}
 \begin{mdexampleinput}{}
+\texttt{\textbf{fix\_modify Colvars patchversion}}
+\\
+\-~~~~\texttt{Get the Colvars patch version number (used for bugfixes only)}
+\\
+\-~~~~\texttt{\textbf{Returns}}
+\\
+\-~~~~\texttt{version : string - Colvars version}
+\end{mdexampleinput}
+\begin{mdexampleinput}{}
 \texttt{\textbf{fix\_modify Colvars printframelabels}}
 \\
 \-~~~~\texttt{Return the labels that would be written to colvars.traj}
@@ -388,7 +397,7 @@
 \begin{mdexampleinput}{}
 \texttt{\textbf{fix\_modify Colvars version}}
 \\
-\-~~~~\texttt{Get the Colvars Module version string}
+\-~~~~\texttt{Get the Colvars version string}
 \\
 \-~~~~\texttt{\textbf{Returns}}
 \\
diff --git a/doc/cvscript-tcl.tex b/doc/cvscript-tcl.tex
index 1092a030c..34dc50ec6 100644
--- a/doc/cvscript-tcl.tex
+++ b/doc/cvscript-tcl.tex
@@ -305,6 +305,15 @@
 \-~~~~\texttt{values : string - The values}
 \end{mdexampleinput}
 \begin{mdexampleinput}{}
+\texttt{\textbf{cv patchversion}}
+\\
+\-~~~~\texttt{Get the Colvars patch version number (used for bugfixes only)}
+\\
+\-~~~~\texttt{\textbf{Returns}}
+\\
+\-~~~~\texttt{version : string - Colvars version}
+\end{mdexampleinput}
+\begin{mdexampleinput}{}
 \texttt{\textbf{cv printframelabels}}
 \\
 \-~~~~\texttt{Return the labels that would be written to colvars.traj}
@@ -388,7 +397,7 @@
 \begin{mdexampleinput}{}
 \texttt{\textbf{cv version}}
 \\
-\-~~~~\texttt{Get the Colvars Module version string}
+\-~~~~\texttt{Get the Colvars version string}
 \\
 \-~~~~\texttt{\textbf{Returns}}
 \\
diff --git a/doc/doxygen/Doxyfile b/doc/doxygen/Doxyfile
index 18d638d0e..df85e5377 100644
--- a/doc/doxygen/Doxyfile
+++ b/doc/doxygen/Doxyfile
@@ -1420,7 +1420,7 @@ FORMULA_TRANSPARENT    = YES
 # The default value is: NO.
 # This tag requires that the tag GENERATE_HTML is set to YES.
 
-USE_MATHJAX            = NO
+USE_MATHJAX            = YES
 
 # When MathJax is enabled you can set the default output format to be used for
 # the MathJax output. See the MathJax site (see:
diff --git a/doc/print_engine_versions.sh b/doc/print_engine_versions.sh
index b4df3529f..39510d36f 100755
--- a/doc/print_engine_versions.sh
+++ b/doc/print_engine_versions.sh
@@ -1,6 +1,12 @@
 #!/bin/bash
 
-source ../devel-tools/version_functions.sh
+TOPDIR=$(git rev-parse --show-toplevel)
+if [ ! -d ${TOPDIR} ] ; then
+  echo "Error: cannot identify top project directory." >& 2
+  exit 1
+fi
+
+source ${TOPDIR}/devel-tools/version_functions.sh
 
 
 reformat_lammps_version() {
@@ -18,20 +24,32 @@ print_tag_versions() {
     local tag
     local colvars_version
     local lammps_version=""
-    for tag in $(git tag -l|grep ^${tag_prefix}); do
+
+    for tag in $(git tag -l | grep ^${tag_prefix}) ; do
         local package_version=${tag#${tag_prefix}}
         colvars_version=$(get_colvarmodule_version ${tag})
-        if [ ${package} = LAMMPS ] ; then
+        if [ ${package} == LAMMPS ] ; then
             lammps_version=$(reformat_lammps_version ${package_version#*_})" "
         fi
         echo "${lammps_version}${package_version} | [${colvars_version}](https://github.com/Colvars/colvars/releases/tag/${tag})"
     done
+
+    for branch in $(git branch -l --format='%(refname)' | sed -s 's/refs\/heads\///' | grep ^${tag_prefix}) ; do
+        local package_version=${branch#${tag_prefix}}
+        colvars_version=$(get_colvarmodule_version ${branch})
+        if [ ${package} == LAMMPS ] ; then
+            lammps_version=$(reformat_lammps_version ${package_version#*_})" "
+        fi
+        if [ ${package} == GROMACS ] ; then
+            if [ ${branch} == gromacs-2023 ] || [ ${branch} == gromacs-2022 ] ; then
+                # These branches do not reflect GROMACS standard releases
+                continue
+            fi
+        fi
+        echo "${lammps_version}${package_version} | [${colvars_version}](https://github.com/Colvars/colvars/tree/${branch})"
+    done
 }
 
-for package in LAMMPS NAMD VMD ; do
-    echo "[Versions included in ${package}](#versions-included-in-${package})"
-    echo
-done
 
 sort_versions(){
     sort -r
@@ -43,18 +61,24 @@ sort_lammps_versions(){
 }
 
 
-for package in LAMMPS NAMD VMD ; do
+for package in GROMACS LAMMPS NAMD VMD ; do
+    echo "[Versions included in ${package}](#versions-included-in-${package})"
+    echo
+done
+
+
+for package in GROMACS LAMMPS NAMD VMD ; do
     echo "### Versions included in ${package}"
-    if [ ${package} = NAMD ] ; then
+    if [ ${package} == NAMD ] ; then
         echo "(Note: the Colvars version included in NAMD 2.12 is the same as the one included in 2.12b1 with only bugfixes applied: therefore, NAMD 2.12 does not correspond to a specific version of the Colvars source tree)"
         echo
     fi
     echo "${package} version | Colvars version"
     echo "-------------- | ---------------"
     sort_command=sort_versions
-    if [ ${package} = LAMMPS ] ; then
+    if [ ${package} == LAMMPS ] ; then
         sort_command=sort_lammps_versions
     fi
-    print_tag_versions ${package} $(echo ${package}- | tr '[:upper:]' '[:lower:]') | ${sort_command}
+    print_tag_versions ${package} ${package,,}- | ${sort_command}
     echo
 done
diff --git a/gromacs/gromacs-mdmodules/.clang-format b/gromacs/.clang-format
similarity index 100%
rename from gromacs/gromacs-mdmodules/.clang-format
rename to gromacs/.clang-format
diff --git a/gromacs/gromacs-mdmodules/CMakeLists1.txt.diff b/gromacs/CMakeLists.txt.Lepton.diff
similarity index 62%
rename from gromacs/gromacs-mdmodules/CMakeLists1.txt.diff
rename to gromacs/CMakeLists.txt.Lepton.diff
index 626bc9a2c..87792262d 100644
--- a/gromacs/gromacs-mdmodules/CMakeLists1.txt.diff
+++ b/gromacs/CMakeLists.txt.Lepton.diff
@@ -1,3 +1,16 @@
+diff --git a/CMakeLists.txt b/CMakeLists.txt
+index 8acf71e985..494254aac0 100644
+--- a/CMakeLists.txt
++++ b/CMakeLists.txt
+@@ -691,6 +691,8 @@ include(gmxManageMuparser)
+ 
+ include(gmxManageColvars)
+ 
++include(gmxManageLepton)
++
+ include(gmxManagePlumed)
+ 
+ ##################################################
 diff --git a/src/gromacs/CMakeLists.txt b/src/gromacs/CMakeLists.txt
 index 04f980777c..45c1ce781d 100644
 --- a/src/gromacs/CMakeLists.txt
diff --git a/gromacs/CMakeLists.txt.diff b/gromacs/CMakeLists.txt.diff
index bcfa2b1dc..e69de29bb 100644
--- a/gromacs/CMakeLists.txt.diff
+++ b/gromacs/CMakeLists.txt.diff
@@ -1,13 +0,0 @@
-diff --git a/CMakeLists.txt b/CMakeLists.txt
-index 70b0369bed..cccfe2aa1b 100644
---- a/CMakeLists.txt
-+++ b/CMakeLists.txt
-@@ -678,6 +678,8 @@ include(gmxManageLmfit)
- 
- include(gmxManageMuparser)
- 
-+include(gmxManageLepton)
-+
- include(gmxManageColvars)
- 
- ##################################################
diff --git a/gromacs/cmake/gmxManageColvars.cmake b/gromacs/cmake/gmxManageColvars.cmake
index 4f8b1eba9..509d56e11 100644
--- a/gromacs/cmake/gmxManageColvars.cmake
+++ b/gromacs/cmake/gmxManageColvars.cmake
@@ -40,10 +40,23 @@ mark_as_advanced(GMX_USE_COLVARS)
 
 function(gmx_manage_colvars)
     if(GMX_USE_COLVARS STREQUAL "INTERNAL")
+
         # Create an object library for the colvars sources
         set(COLVARS_DIR "${CMAKE_SOURCE_DIR}/src/external/colvars")
         file(GLOB COLVARS_SOURCES ${COLVARS_DIR}/*.cpp)
         add_library(colvars_objlib OBJECT ${COLVARS_SOURCES})
+        if(GMX_LIB_MPI)
+            target_compile_definitions(colvars_objlib PRIVATE -DCOLVARS_MPI)
+        endif()
+        if(GMX_OPENMP)
+            target_link_libraries(colvars_objlib PRIVATE OpenMP::OpenMP_CXX)
+        endif()
+        if(GMX_TORCH)
+            target_compile_options(colvars_objlib PRIVATE ${CMAKE_CXX_FLAGS} ${TORCH_CXX_FLAGS})
+            target_include_directories(colvars_objlib PRIVATE ${TORCH_INCLUDE_DIRS})
+            target_compile_definitions(colvars_objlib PRIVATE -DCOLVARS_TORCH)
+        endif()
+
         # Set correctly the value of __cplusplus, which MSVC doesn't do by default
         target_compile_options(colvars_objlib PRIVATE $<$<CXX_COMPILER_ID:MSVC>:/Zc:__cplusplus>)
         # Ensure that colvars_objlib can be used in both STATIC and SHARED libraries.
@@ -53,10 +66,11 @@ function(gmx_manage_colvars)
         add_library(colvars INTERFACE)
         target_sources(colvars INTERFACE $<TARGET_OBJECTS:colvars_objlib>)
         target_include_directories(colvars SYSTEM INTERFACE $<BUILD_INTERFACE:${COLVARS_DIR}>)
-
-        if(GMX_OPENMP)
-            target_compile_options(colvars_objlib PRIVATE ${OpenMP_CXX_FLAGS})
-            target_link_libraries(colvars_objlib PRIVATE OpenMP::OpenMP_CXX)
+        if(GMX_LIB_MPI)
+            target_compile_definitions(colvars INTERFACE -DCOLVARS_MPI)
+        endif()
+        if(GMX_TORCH)
+            target_compile_definitions(colvars INTERFACE -DCOLVARS_TORCH)
         endif()
 
         set(GMX_HAVE_COLVARS 1 CACHE INTERNAL "Is colvars found?")
diff --git a/gromacs/gmxManageColvars.cmake.diff b/gromacs/gmxManageColvars.cmake.diff
new file mode 100644
index 000000000..e69de29bb
diff --git a/gromacs/gromacs-2018.x.patch b/gromacs/gromacs-2018.x.patch
deleted file mode 100644
index 068425a5f..000000000
--- a/gromacs/gromacs-2018.x.patch
+++ /dev/null
@@ -1,453 +0,0 @@
-diff -aur src/gromacs/CMakeLists.txt src_colvars/gromacs/CMakeLists.txt
---- src/gromacs/CMakeLists.txt	2020-10-08 11:47:51.703335032 +0200
-+++ src_colvars/gromacs/CMakeLists.txt	2020-10-08 11:51:21.327529496 +0200
-@@ -105,6 +105,7 @@
- add_subdirectory(awh)
- add_subdirectory(simd)
- add_subdirectory(imd)
-+add_subdirectory(colvars)
- if (NOT GMX_BUILD_MDRUN_ONLY)
-     add_subdirectory(gmxana)
-     add_subdirectory(gmxpreprocess)
-Seulement dans src_colvars/gromacs: colvars
-diff -aur src/gromacs/fileio/checkpoint.cpp src_colvars/gromacs/fileio/checkpoint.cpp
---- src/gromacs/fileio/checkpoint.cpp	2020-10-08 11:47:51.751335992 +0200
-+++ src_colvars/gromacs/fileio/checkpoint.cpp	2020-10-08 11:51:21.295528856 +0200
-@@ -72,6 +72,7 @@
- #include "gromacs/mdtypes/observableshistory.h"
- #include "gromacs/mdtypes/state.h"
- #include "gromacs/mdtypes/swaphistory.h"
-+#include "gromacs/mdtypes/colvarshistory.h"
- #include "gromacs/trajectory/trajectoryframe.h"
- #include "gromacs/utility/arrayref.h"
- #include "gromacs/utility/baseversion.h"
-@@ -99,7 +100,10 @@
-  * But old code can not read a new entry that is present in the file
-  * (but can read a new format when new entries are not present).
-  */
--static const int cpt_version = 17;
-+/*
-+ * Add a value of 1000 for Colvars support
-+ */
-+static const int cpt_version = 17 + 1000;
-
-
- const char *est_names[estNR] =
-@@ -886,7 +887,7 @@
-                           int *natoms, int *ngtc, int *nnhpres, int *nhchainlength,
-                           int *nlambda, int *flags_state,
-                           int *flags_eks, int *flags_enh, int *flags_dfh, int *flags_awhh,
--                          int *nED, int *eSwapCoords,
-+                          int *nED, int *eSwapCoords, int *ecolvars,
-                           FILE *list)
- {
-     bool_t res = 0;
-@@ -1046,6 +1047,14 @@
-     {
-         *flags_awhh = 0;
-     }
-+    if (*file_version >= 17 + 1000)
-+    {
-+        do_cpt_int_err(xd, "colvars atoms", ecolvars, list);
-+    }
-+    else
-+    {
-+        *ecolvars = 0;
-+    }
- }
-
- static int do_cpt_footer(XDR *xd, int file_version)
-@@ -1512,6 +1521,37 @@
-     return 0;
- }
-
-+
-+/* This function stores the last whole configuration of the colvars atoms in the .cpt file */
-+static int do_cpt_colvars(XDR* xd, gmx_bool bRead, int ecolvars, colvarshistory_t* colvarsstate, FILE* list)
-+{
-+
-+    if (ecolvars == 0)
-+    {
-+        return 0;
-+    }
-+
-+    colvarsstate->bFromCpt = bRead;
-+    colvarsstate->n_atoms  = ecolvars;
-+
-+    /* Write data */
-+    char buf[STRLEN];
-+    sprintf(buf, "Colvars atoms in reference structure : %d", ecolvars);
-+    sprintf(buf, "Colvars xa_old");
-+    if (bRead)
-+    {
-+        snew(colvarsstate->xa_old_whole, colvarsstate->n_atoms);
-+        do_cpt_n_rvecs_err(xd, buf, colvarsstate->n_atoms, colvarsstate->xa_old_whole, list);
-+    }
-+    else
-+    {
-+        do_cpt_n_rvecs_err(xd, buf, colvarsstate->n_atoms, colvarsstate->xa_old_whole_p, list);
-+    }
-+
-+    return 0;
-+}
-+
-+
- static int do_cpt_correlation_grid(XDR *xd, gmx_bool bRead, gmx_unused int fflags,
-                                    gmx::CorrelationGridHistory *corrGrid,
-                                    FILE *list, int eawhh)
-@@ -1918,13 +1958,17 @@
-     swaphistory_t  *swaphist    = observablesHistory->swapHistory.get();
-     int             eSwapCoords = (swaphist ? swaphist->eSwapCoords : eswapNO);
-
-+    /* COLVARS */
-+    colvarshistory_t *colvarshist = observablesHistory->colvarsHistory.get();
-+    int               ecolvars    = (colvarshist ? colvarshist->n_atoms : 0);
-+
-     do_cpt_header(gmx_fio_getxdr(fp), FALSE, &file_version,
-                   &version, &btime, &buser, &bhost, &double_prec, &fprog, &ftime,
-                   &eIntegrator, &simulation_part, &step, &t, &nppnodes,
-                   DOMAINDECOMP(cr) ? domdecCells : nullptr, &npmenodes,
-                   &state->natoms, &state->ngtc, &state->nnhpres,
-                   &state->nhchainlength, &nlambda, &state->flags, &flags_eks, &flags_enh, &flags_dfh, &flags_awhh,
--                  &nED, &eSwapCoords,
-+                  &nED, &eSwapCoords, &ecolvars,
-                   nullptr);
-
-     sfree(version);
-@@ -1940,6 +1984,7 @@
-         (do_cpt_EDstate(gmx_fio_getxdr(fp), FALSE, nED, edsamhist, nullptr) < 0)      ||
-         (do_cpt_awh(gmx_fio_getxdr(fp), FALSE, flags_awhh, state->awhHistory.get(), NULL) < 0) ||
-         (do_cpt_swapstate(gmx_fio_getxdr(fp), FALSE, eSwapCoords, swaphist, nullptr) < 0) ||
-+        (do_cpt_colvars(gmx_fio_getxdr(fp), FALSE, ecolvars, colvarshist, nullptr) < 0) ||
-         (do_cpt_files(gmx_fio_getxdr(fp), FALSE, &outputfiles, &noutputfiles, nullptr,
-                       file_version) < 0))
-     {
-@@ -2197,7 +2242,7 @@
-     int                  eIntegrator_f, nppnodes_f, npmenodes_f;
-     ivec                 dd_nc_f;
-     int                  natoms, ngtc, nnhpres, nhchainlength, nlambda, fflags, flags_eks, flags_enh, flags_dfh, flags_awhh;
--    int                  nED, eSwapCoords;
-+    int                  nED, eSwapCoords, ecolvars;
-     int                  ret;
-     gmx_file_position_t *outputfiles;
-     int                  nfiles;
-@@ -2228,7 +2273,7 @@
-                   &nppnodes_f, dd_nc_f, &npmenodes_f,
-                   &natoms, &ngtc, &nnhpres, &nhchainlength, &nlambda,
-                   &fflags, &flags_eks, &flags_enh, &flags_dfh, &flags_awhh,
--                  &nED, &eSwapCoords, nullptr);
-+                  &nED, &eSwapCoords, &ecolvars, nullptr);
-
-     if (bAppendOutputFiles &&
-         file_version >= 13 && double_prec != GMX_DOUBLE)
-@@ -2415,6 +2460,16 @@
-         cp_error();
-     }
-
-+    if (ecolvars != 0 && observablesHistory->colvarsHistory == nullptr)
-+    {
-+        observablesHistory->colvarsHistory = std::unique_ptr<colvarshistory_t>(new colvarshistory_t{});
-+    }
-+    ret = do_cpt_colvars(gmx_fio_getxdr(fp), TRUE, ecolvars, observablesHistory->colvarsHistory.get(), nullptr);
-+    if (ret)
-+    {
-+        cp_error();
-+    }
-+
-     ret = do_cpt_files(gmx_fio_getxdr(fp), TRUE, &outputfiles, &nfiles, nullptr, file_version);
-     if (ret)
-     {
-@@ -2630,7 +2685,7 @@
-     int       flags_eks, flags_enh, flags_dfh, flags_awhh;
-     double    t;
-     t_state   state;
--    int       nED, eSwapCoords;
-+    int       nED, eSwapCoords, ecolvars;
-     t_fileio *fp;
-
-     if (filename == nullptr ||
-@@ -2651,7 +2706,7 @@
-                   &eIntegrator, simulation_part, step, &t, &nppnodes, dd_nc, &npme,
-                   &state.natoms, &state.ngtc, &state.nnhpres, &state.nhchainlength,
-                   &nlambda, &state.flags, &flags_eks, &flags_enh, &flags_dfh, &flags_awhh,
--                  &nED, &eSwapCoords, nullptr);
-+                  &nED, &eSwapCoords, &ecolvars, nullptr);
-
-     gmx_fio_close(fp);
- }
-@@ -2668,7 +2723,7 @@
-     ivec                 dd_nc;
-     int                  nlambda;
-     int                  flags_eks, flags_enh, flags_dfh, flags_awhh;
--    int                  nED, eSwapCoords;
-+    int                  nED, eSwapCoords, ecolvars;
-     int                  nfiles_loc;
-     gmx_file_position_t *files_loc = nullptr;
-     int                  ret;
-@@ -2678,7 +2733,7 @@
-                   &eIntegrator, simulation_part, step, t, &nppnodes, dd_nc, &npme,
-                   &state->natoms, &state->ngtc, &state->nnhpres, &state->nhchainlength,
-                   &nlambda, &state->flags, &flags_eks, &flags_enh, &flags_dfh, &flags_awhh,
--                  &nED, &eSwapCoords, nullptr);
-+                  &nED, &eSwapCoords, &ecolvars, nullptr);
-     ret =
-         do_cpt_state(gmx_fio_getxdr(fp), state->flags, state, nullptr);
-     if (ret)
-@@ -2725,6 +2780,13 @@
-         cp_error();
-     }
-
-+    colvarshistory_t colvarshist = {};
-+    ret = do_cpt_colvars(gmx_fio_getxdr(fp), TRUE, ecolvars, &colvarshist, nullptr);
-+    if (ret)
-+    {
-+        cp_error();
-+    }
-+
-     ret = do_cpt_files(gmx_fio_getxdr(fp), TRUE,
-                        &files_loc,
-                        &nfiles_loc,
-@@ -2823,7 +2885,7 @@
-     ivec                 dd_nc;
-     int                  nlambda;
-     int                  flags_eks, flags_enh, flags_dfh, flags_awhh;;
--    int                  nED, eSwapCoords;
-+    int                  nED, eSwapCoords, ecolvars;
-     int                  ret;
-     gmx_file_position_t *outputfiles;
-     int                  nfiles;
-@@ -2836,7 +2898,7 @@
-                   &eIntegrator, &simulation_part, &step, &t, &nppnodes, dd_nc, &npme,
-                   &state.natoms, &state.ngtc, &state.nnhpres, &state.nhchainlength,
-                   &nlambda, &state.flags,
--                  &flags_eks, &flags_enh, &flags_dfh, &flags_awhh, &nED, &eSwapCoords,
-+                  &flags_eks, &flags_enh, &flags_dfh, &flags_awhh, &nED, &eSwapCoords, &ecolvars,
-                   out);
-     ret = do_cpt_state(gmx_fio_getxdr(fp), state.flags, &state, out);
-     if (ret)
-@@ -2878,6 +2940,12 @@
-     }
-
-     if (ret == 0)
-+    {
-+        colvarshistory_t colvarshist = {};
-+        ret = do_cpt_colvars(gmx_fio_getxdr(fp), TRUE, ecolvars, &colvarshist, out);
-+    }
-+
-+    if (ret == 0)
-     {
-         ret = do_cpt_files(gmx_fio_getxdr(fp), TRUE, &outputfiles, &nfiles, out, file_version);
-     }
-diff -aur src/gromacs/mdlib/sim_util.cpp src_colvars/gromacs/mdlib/sim_util.cpp
---- src/gromacs/mdlib/sim_util.cpp	2020-10-08 11:47:51.775336472 +0200
-+++ src_colvars/gromacs/mdlib/sim_util.cpp	2020-10-08 11:51:21.307529096 +0200
-@@ -111,6 +111,7 @@
- #include "gromacs/utility/pleasecite.h"
- #include "gromacs/utility/smalloc.h"
- #include "gromacs/utility/sysinfo.h"
-+#include "gromacs/colvars/colvarproxy_gromacs.h"
-
- #include "nbnxn_gpu.h"
- #include "nbnxn_kernels/nbnxn_kernel_cpu.h"
-@@ -839,10 +840,22 @@
-      */
-     if (computeForces)
-     {
-+
-         /* Collect forces from modules */
-         forceProviders->calculateForces(cr, mdatoms, box, t, x, forceWithVirial);
-     }
-
-+    /* COLVARS */
-+    /* Colvars Module needs some updated data then compute the forces */
-+    if (inputrec->bColvars)
-+    {
-+        t_pbc pbc;
-+        set_pbc(&pbc, inputrec->ePBC, box);
-+        inputrec->colvars_proxy->update_data(cr, step, pbc, box, bNS);
-+
-+        inputrec->colvars_proxy->calculateForces(cr, box, x, forceWithVirial);
-+    }
-+
-     if (inputrec->bPull && pull_have_potential(inputrec->pull_work))
-     {
-         pull_potential_wrapper(cr, inputrec, box, x,
-diff -aur src/gromacs/mdtypes/colvarshistory.h src_colvars/gromacs/mdtypes/colvarshistory.h
---- src/gromacs/mdtypes/colvarshistory.h	1970-01-01 01:00:00.000000000 +0100
-+++ src_colvars/gromacs/mdtypes/colvarshistory.h	2020-10-08 11:51:21.131525574 +0200
-@@ -0,0 +1,20 @@
-+#ifndef GMX_MDLIB_COLVARSHISTORY_H
-+#define GMX_MDLIB_COLVARSHISTORY_H
-+
-+#include "gromacs/math/vectypes.h"
-+#include "gromacs/utility/basedefinitions.h"
-+
-+/* Helper structure to be able to make colvars group(s) whole
-+ *
-+ * To also make colvars group(s) whole, we save the last whole configuration
-+ * of the atoms in the checkpoint file.
-+ */
-+typedef struct colvarshistory_t
-+{
-+    gmx_bool         bFromCpt;     // Did we start from a checkpoint file?
-+    int              n_atoms; // Number of colvars atoms
-+    rvec*            xa_old_whole; // Last known whole positions of the colvars atoms
-+    rvec*            xa_old_whole_p; // Pointer to these positions
-+} colvarshistory_t;
-+
-+#endif
-diff -aur src/gromacs/mdtypes/inputrec.h src_colvars/gromacs/mdtypes/inputrec.h
---- src/gromacs/mdtypes/inputrec.h	2020-10-08 11:47:51.571332390 +0200
-+++ src_colvars/gromacs/mdtypes/inputrec.h	2020-10-08 11:51:21.131525574 +0200
-@@ -50,6 +50,7 @@
- #define EGP_TABLE (1<<1)
-
- struct pull_params_t;
-+class colvarproxy_gromacs;
-
- namespace gmx
- {
-@@ -398,6 +399,10 @@
-     gmx_bool                 useTwinRange; // Whether twin-range scheme is active - always false if a valid .tpr was read
-
-     gmx::KeyValueTreeObject *params;
-+
-+    /* COLVARS */
-+    gmx_bool                bColvars;       /* Do we do colvars calculations ? */
-+    colvarproxy_gromacs     *colvars_proxy; /* The object for the colvars calculations */
- };
-
- int ir_optimal_nstcalcenergy(const t_inputrec *ir);
-diff -aur src/gromacs/mdtypes/observableshistory.cpp src_colvars/gromacs/mdtypes/observableshistory.cpp
---- src/gromacs/mdtypes/observableshistory.cpp	2020-10-08 11:47:51.571332390 +0200
-+++ src_colvars/gromacs/mdtypes/observableshistory.cpp	2020-10-08 11:51:21.131525574 +0200
-@@ -40,6 +40,7 @@
- #include "gromacs/mdtypes/edsamhistory.h"
- #include "gromacs/mdtypes/energyhistory.h"
- #include "gromacs/mdtypes/swaphistory.h"
-+#include "gromacs/mdtypes/colvarshistory.h"
-
- ObservablesHistory::ObservablesHistory()  = default;
- ObservablesHistory::~ObservablesHistory() = default;
-diff -aur src/gromacs/mdtypes/observableshistory.h src_colvars/gromacs/mdtypes/observableshistory.h
---- src/gromacs/mdtypes/observableshistory.h	2020-10-08 11:47:51.571332390 +0200
-+++ src_colvars/gromacs/mdtypes/observableshistory.h	2020-10-08 11:51:21.131525574 +0200
-@@ -58,6 +58,7 @@
- class energyhistory_t;
- struct edsamhistory_t;
- struct swaphistory_t;
-+struct colvarshistory_t;
-
- /*! \libinternal \brief Observables history, for writing/reading to/from checkpoint file
-  */
-@@ -72,6 +73,9 @@
-     //! Ion/water position swapping history
-     std::unique_ptr<swaphistory_t> swapHistory;
-
-+    //! Colvars
-+    std::unique_ptr<colvarshistory_t> colvarsHistory;
-+
-     //! Default constructor
-     ObservablesHistory();
-
-diff -aur src/programs/mdrun/md.cpp src_colvars/programs/mdrun/md.cpp
---- src/programs/mdrun/md.cpp	2020-10-08 11:47:51.507331110 +0200
-+++ src_colvars/programs/mdrun/md.cpp	2020-10-08 11:51:21.071524374 +0200
-@@ -126,6 +126,9 @@
- #include "gromacs/utility/real.h"
- #include "gromacs/utility/smalloc.h"
-
-+#include "gromacs/colvars/colvarproxy_gromacs.h"
-+#include "gromacs/mdtypes/colvarshistory.h"
-+
- #include "deform.h"
- #include "membed.h"
- #include "repl_ex.h"
-@@ -837,6 +840,52 @@
-         fprintf(fplog, "\n");
-     }
-
-+    /* COLVARS */
-+    if (opt2bSet("-colvars",nfile,fnm))
-+    {
-+
-+        char **fnms;
-+        int nfile_in;
-+        std::string filename_restart;
-+        std::string prefix;
-+
-+        ir->bColvars = TRUE;
-+
-+        /* Retrieve filenames */
-+        nfile_in = opt2fns(&fnms, "-colvars", nfile, fnm);
-+        std::vector< std::string> filenames(fnms, fnms+nfile_in);
-+
-+        if (opt2bSet("-colvars_restart",nfile,fnm))
-+        {
-+            filename_restart = opt2fn("-colvars_restart",nfile,fnm);
-+        }
-+
-+        /* Determine the prefix for the colvars output files, based on the logfile name. */
-+        std::string logfile = ftp2fn(efLOG, nfile, fnm);
-+        /* 4 = ".log".length() */
-+        if(logfile.length() > 4)
-+        {
-+            prefix = logfile.substr(0,logfile.length()-4);
-+        }
-+
-+        ir->colvars_proxy =  new colvarproxy_gromacs();
-+        ir->colvars_proxy->init(ir,ir->init_step,top_global, observablesHistory, prefix, filenames,filename_restart, cr, MASTER(cr) ? as_rvec_array(state->x.data()) : nullptr);
-+    }
-+    else
-+    {
-+        ir->bColvars = FALSE;
-+        if (opt2bSet("-colvars_restart",nfile,fnm))
-+        {
-+            gmx_fatal(FARGS, "-colvars_restart can only be used together with the -colvars option.");
-+        }
-+        if(observablesHistory->colvarsHistory) {
-+            gmx_fatal(FARGS,
-+                "The checkpoint is from a run with colvars, "
-+                "but the current run did not specify the -colvars option. "
-+                "Either specify the -colvars option to mdrun, or do not use this checkpoint file.");
-+        }
-+    }
-+
-     walltime_accounting_start(walltime_accounting);
-     wallcycle_start(wcycle, ewcRUN);
-     print_start(fplog, cr, walltime_accounting, "mdrun");
-@@ -2025,6 +2074,13 @@
-         delete ir->awh;
-     }
-
-+    /* COLVARS */
-+    if (ir->bColvars)
-+    {
-+        ir->colvars_proxy->finish(cr);
-+        delete ir->colvars_proxy;
-+    }
-+
-     // Clean up swapcoords
-     if (ir->eSwapCoords != eswapNO)
-     {
-diff -aur src/programs/mdrun/runner.h src_colvars/programs/mdrun/runner.h
---- src/programs/mdrun/runner.h	2020-10-08 11:47:51.499330950 +0200
-+++ src_colvars/programs/mdrun/runner.h	2020-10-08 11:51:21.071524374 +0200
-@@ -87,7 +87,7 @@
-         //! Parallelism-related user options.
-         gmx_hw_opt_t             hw_opt;
-         //! Filenames and properties from command-line argument values.
--        std::array<t_filenm, 34> filenames =
-+        std::array<t_filenm, 36> filenames =
-         {{{ efTPR, nullptr,     nullptr,     ffREAD },
-           { efTRN, "-o",        nullptr,     ffWRITE },
-           { efCOMPRESSED, "-x", nullptr,     ffOPTWR },
-@@ -121,6 +121,8 @@
-           { efTOP, "-mp",       "membed",    ffOPTRD },
-           { efNDX, "-mn",       "membed",    ffOPTRD },
-           { efXVG, "-if",       "imdforces", ffOPTWR },
-+          { efDAT, "-colvars",  "colvars",   ffOPTRDMULT },   /* COLVARS */
-+          { efDAT, "-colvars_restart", "colvars",  ffOPTRD },   /* COLVARS */
-           { efXVG, "-swap",     "swapions",  ffOPTWR }}};
-         /*! \brief Filename arguments.
-          *
diff --git a/gromacs/gromacs-2020.x.patch b/gromacs/gromacs-2020.x.patch
deleted file mode 100644
index baef003be..000000000
--- a/gromacs/gromacs-2020.x.patch
+++ /dev/null
@@ -1,501 +0,0 @@
-diff --git a/CMakeLists.txt b/CMakeLists.txt
-index 0911eb2a45..5530c1576a 100644
---- a/CMakeLists.txt
-+++ b/CMakeLists.txt
-@@ -200,6 +200,9 @@ option(GMX_USE_OPENCL "Enable OpenCL acceleration" OFF)
-
- option(GMX_INSTALL_LEGACY_API "Install legacy headers" OFF)
-
-+include(gmxManageColvars)
-+include(gmxManageLepton)
-+
- # The earliest version of the CUDA toolkit that supports c++14 is 9.0
- set(REQUIRED_CUDA_VERSION 9.0)
- set(REQUIRED_CUDA_COMPUTE_CAPABILITY 3.0)
-diff --git a/src/gromacs/CMakeLists.txt b/src/gromacs/CMakeLists.txt
-index 9249a7a08f..18b45ff01f 100644
---- a/src/gromacs/CMakeLists.txt
-+++ b/src/gromacs/CMakeLists.txt
-@@ -137,6 +137,12 @@ if (WIN32)
- endif()
- list(APPEND libgromacs_object_library_dependencies thread_mpi)
-
-+# Add Colvars and Lepton targets, embed their object code in libgromacs
-+gmx_manage_colvars()
-+gmx_manage_lepton()
-+list(APPEND libgromacs_object_library_dependencies colvars)
-+list(APPEND libgromacs_object_library_dependencies lepton)
-+
- configure_file(version.h.cmakein version.h)
- if(GMX_INSTALL_LEGACY_API)
-   install(FILES
-@@ -195,6 +201,8 @@ else()
-     add_library(libgromacs ${LIBGROMACS_SOURCES})
- endif()
-
-+gmx_include_colvars_headers()
-+
- # Add these contents first because linking their tests can take a lot
- # of time, so we want lots of parallel work still available after
- # linking starts.
-diff --git a/src/gromacs/fileio/checkpoint.cpp b/src/gromacs/fileio/checkpoint.cpp
-index 9c6cfe4213..ec2e64f61f 100644
---- a/src/gromacs/fileio/checkpoint.cpp
-+++ b/src/gromacs/fileio/checkpoint.cpp
-@@ -73,6 +73,7 @@
- #include "gromacs/mdtypes/pullhistory.h"
- #include "gromacs/mdtypes/state.h"
- #include "gromacs/mdtypes/swaphistory.h"
-+#include "gromacs/mdtypes/colvarshistory.h"
- #include "gromacs/trajectory/trajectoryframe.h"
- #include "gromacs/utility/arrayref.h"
- #include "gromacs/utility/baseversion.h"
-@@ -127,7 +128,9 @@ enum cptv
-  * Backward compatibility for reading old run input files is maintained
-  * by checking this version number against that of the file and then using
-  * the correct code path. */
--static const int cpt_version = cptv_Count - 1;
-+/* COLVARS : add a value of 1000 for Colvars support and
-+ * prevent regular GROMACS to read colvars .cpt files */
-+static const int cpt_version = cptv_Count - 1 + 1000;
-
-
- const char* est_names[estNR] = { "FE-lambda",
-@@ -1178,6 +1181,15 @@ static void do_cpt_header(XDR* xd, gmx_bool bRead, FILE* list, CheckpointHeaderC
-     {
-         contents->flagsPullHistory = 0;
-     }
-+    if (contents->file_version >= cptv_Count - 1 + 1000)
-+    {
-+        do_cpt_int_err(xd, "colvars atoms", &contents->ecolvars, list);
-+    }
-+    else
-+    {
-+        contents->ecolvars = 0;
-+    }
-+
- }
-
- static int do_cpt_footer(XDR* xd, int file_version)
-@@ -1909,6 +1921,35 @@ static int do_cpt_EDstate(XDR* xd, gmx_bool bRead, int nED, edsamhistory_t* EDst
-     return 0;
- }
-
-+/* This function stores the last whole configuration of the colvars atoms in the .cpt file */
-+static int do_cpt_colvars(XDR* xd, gmx_bool bRead, int ecolvars, colvarshistory_t* colvarsstate, FILE* list)
-+{
-+
-+    if (ecolvars == 0)
-+    {
-+        return 0;
-+    }
-+
-+    colvarsstate->bFromCpt = bRead;
-+    colvarsstate->n_atoms  = ecolvars;
-+
-+    /* Write data */
-+    char buf[STRLEN];
-+    sprintf(buf, "Colvars atoms in reference structure : %d", ecolvars);
-+    sprintf(buf, "Colvars xa_old_whole");
-+    if (bRead)
-+    {
-+        snew(colvarsstate->xa_old_whole, colvarsstate->n_atoms);
-+        do_cpt_n_rvecs_err(xd, buf, colvarsstate->n_atoms, colvarsstate->xa_old_whole, list);
-+    }
-+    else
-+    {
-+        do_cpt_n_rvecs_err(xd, buf, colvarsstate->n_atoms, colvarsstate->xa_old_whole_p, list);
-+    }
-+
-+    return 0;
-+}
-+
- static int do_cpt_correlation_grid(XDR*                         xd,
-                                    gmx_bool                     bRead,
-                                    gmx_unused int               fflags,
-@@ -2330,6 +2371,10 @@ void write_checkpoint(const char*                   fn,
-     swaphistory_t* swaphist    = observablesHistory->swapHistory.get();
-     int            eSwapCoords = (swaphist ? swaphist->eSwapCoords : eswapNO);
-
-+    /* COLVARS */
-+    colvarshistory_t* colvarshist = observablesHistory->colvarsHistory.get();
-+    int               ecolvars    = (colvarshist ? colvarshist->n_atoms : 0);
-+
-     CheckpointHeaderContents headerContents = { 0,
-                                                 { 0 },
-                                                 { 0 },
-@@ -2357,7 +2402,8 @@ void write_checkpoint(const char*                   fn,
-                                                 flags_dfh,
-                                                 flags_awhh,
-                                                 nED,
--                                                eSwapCoords };
-+                                                eSwapCoords,
-+                                                ecolvars };
-     std::strcpy(headerContents.version, gmx_version());
-     std::strcpy(headerContents.fprog, gmx::getProgramContext().fullBinaryPath());
-     std::strcpy(headerContents.ftime, timebuf.c_str());
-@@ -2377,6 +2423,7 @@ void write_checkpoint(const char*                   fn,
-         || (do_cpt_EDstate(gmx_fio_getxdr(fp), FALSE, nED, edsamhist, nullptr) < 0)
-         || (do_cpt_awh(gmx_fio_getxdr(fp), FALSE, flags_awhh, state->awhHistory.get(), nullptr) < 0)
-         || (do_cpt_swapstate(gmx_fio_getxdr(fp), FALSE, eSwapCoords, swaphist, nullptr) < 0)
-+        || (do_cpt_colvars(gmx_fio_getxdr(fp), FALSE, ecolvars, colvarshist, nullptr) < 0)
-         || (do_cpt_files(gmx_fio_getxdr(fp), FALSE, &outputfiles, nullptr, headerContents.file_version) < 0))
-     {
-         gmx_file("Cannot read/write checkpoint; corrupt file, or maybe you are out of disk space?");
-@@ -2802,6 +2849,17 @@ static void read_checkpoint(const char*                   fn,
-         cp_error();
-     }
-
-+    if (headerContents->ecolvars != 0 && observablesHistory->colvarsHistory == nullptr)
-+    {
-+        observablesHistory->colvarsHistory = std::make_unique<colvarshistory_t>(colvarshistory_t{});
-+    }
-+    ret = do_cpt_colvars(gmx_fio_getxdr(fp), TRUE, headerContents->ecolvars,
-+                           observablesHistory->colvarsHistory.get(), nullptr);
-+    if (ret)
-+    {
-+        cp_error();
-+    }
-+
-     std::vector<gmx_file_position_t> outputfiles;
-     ret = do_cpt_files(gmx_fio_getxdr(fp), TRUE, &outputfiles, nullptr, headerContents->file_version);
-     if (ret)
-@@ -2957,6 +3015,13 @@ static CheckpointHeaderContents read_checkpoint_data(t_fileio*
-         cp_error();
-     }
-
-+    colvarshistory_t colvarshist = {};
-+    ret = do_cpt_colvars(gmx_fio_getxdr(fp), TRUE, headerContents.ecolvars, &colvarshist, nullptr);
-+    if (ret)
-+    {
-+        cp_error();
-+    }
-+
-     ret = do_cpt_files(gmx_fio_getxdr(fp), TRUE, outputfiles, nullptr, headerContents.file_version);
-
-     if (ret)
-@@ -3065,6 +3130,12 @@ void list_checkpoint(const char* fn, FILE* out)
-         ret = do_cpt_swapstate(gmx_fio_getxdr(fp), TRUE, headerContents.eSwapCoords, &swaphist, out);
-     }
-
-+    if (ret == 0)
-+    {
-+        colvarshistory_t colvarshist = {};
-+        ret = do_cpt_colvars(gmx_fio_getxdr(fp), TRUE, headerContents.ecolvars, &colvarshist, out);
-+    }
-+
-     if (ret == 0)
-     {
-         std::vector<gmx_file_position_t> outputfiles;
-diff --git a/src/gromacs/fileio/checkpoint.h b/src/gromacs/fileio/checkpoint.h
-index fb8f7268be..6feb181b30 100644
---- a/src/gromacs/fileio/checkpoint.h
-+++ b/src/gromacs/fileio/checkpoint.h
-@@ -175,6 +175,8 @@ struct CheckpointHeaderContents
-     int nED;
-     //! Enum for coordinate swapping.
-     int eSwapCoords;
-+    //! Colvars
-+    int ecolvars;
- };
-
- /* Write a checkpoint to <fn>.cpt
-diff --git a/src/gromacs/mdlib/energyoutput.cpp b/src/gromacs/mdlib/energyoutput.cpp
-index f2532f3dfe..c761958854 100644
---- a/src/gromacs/mdlib/energyoutput.cpp
-+++ b/src/gromacs/mdlib/energyoutput.cpp
-@@ -238,7 +238,7 @@ EnergyOutput::EnergyOutput(ener_file*               fp_ene,
-     bEner_[F_DISPCORR]   = (ir->eDispCorr != edispcNO);
-     bEner_[F_DISRESVIOL] = (gmx_mtop_ftype_count(mtop, F_DISRES) > 0);
-     bEner_[F_ORIRESDEV]  = (gmx_mtop_ftype_count(mtop, F_ORIRES) > 0);
--    bEner_[F_COM_PULL]   = ((ir->bPull && pull_have_potential(pull_work)) || ir->bRot);
-+    bEner_[F_COM_PULL]   = ((ir->bPull && pull_have_potential(pull_work)) || ir->bRot || ir->bColvars);
-
-     MdModulesEnergyOutputToDensityFittingRequestChecker mdModulesAddOutputToDensityFittingFieldRequest;
-     mdModulesNotifier.notifier_.notify(&mdModulesAddOutputToDensityFittingFieldRequest);
-diff --git a/src/gromacs/mdlib/sim_util.cpp b/src/gromacs/mdlib/sim_util.cpp
-index f2528d78b4..7f91cac83d 100644
---- a/src/gromacs/mdlib/sim_util.cpp
-+++ b/src/gromacs/mdlib/sim_util.cpp
-@@ -114,6 +114,8 @@
- #include "gromacs/utility/strconvert.h"
- #include "gromacs/utility/sysinfo.h"
-
-+#include "colvarproxy_gromacs.h"
-+
- using gmx::AtomLocality;
- using gmx::DomainLifetimeWorkload;
- using gmx::ForceOutputs;
-@@ -553,6 +555,16 @@ static void computeSpecialForces(FILE*                          fplog,
-      */
-     if (stepWork.computeForces)
-     {
-+
-+        /* COLVARS */
-+        /* Colvars Module needs some updated data - just PBC & step number - before calling its ForceProvider */
-+        if (inputrec->bColvars)
-+        {
-+            t_pbc pbc;
-+            set_pbc(&pbc, inputrec->ePBC, box);
-+            inputrec->colvars_proxy->update_data(cr, step, pbc, box, didNeighborSearch);
-+        }
-+
-         gmx::ForceProviderInput  forceProviderInput(x, *mdatoms, t, box, *cr);
-         gmx::ForceProviderOutput forceProviderOutput(forceWithVirial, enerd);
-
-diff --git a/src/gromacs/mdrun/legacymdrunoptions.h b/src/gromacs/mdrun/legacymdrunoptions.h
-index 796e479490..8b20073b3b 100644
---- a/src/gromacs/mdrun/legacymdrunoptions.h
-+++ b/src/gromacs/mdrun/legacymdrunoptions.h
-@@ -121,7 +121,9 @@ public:
-                                           { efTOP, "-mp", "membed", ffOPTRD },
-                                           { efNDX, "-mn", "membed", ffOPTRD },
-                                           { efXVG, "-if", "imdforces", ffOPTWR },
--                                          { efXVG, "-swap", "swapions", ffOPTWR } } };
-+                                          { efXVG, "-swap", "swapions", ffOPTWR },
-+                                          { efDAT, "-colvars",  "colvars",   ffOPTRDMULT },     /* COLVARS */
-+                                          { efDAT, "-colvars_restart", "colvars",  ffOPTRD },   /* COLVARS */}};
-
-     //! Print a warning if any force is larger than this (in kJ/mol nm).
-     real pforce = -1;
-diff --git a/src/gromacs/mdrun/replicaexchange.cpp b/src/gromacs/mdrun/replicaexchange.cpp
-index 9ff4b3817d..eb31f1fa89 100644
---- a/src/gromacs/mdrun/replicaexchange.cpp
-+++ b/src/gromacs/mdrun/replicaexchange.cpp
-@@ -611,6 +611,7 @@ static void exchange_state(const gmx_multisim_t* ms, int b, t_state* state)
-     exchange_doubles(ms, b, &state->baros_integral, 1);
-     exchange_rvecs(ms, b, state->x.rvec_array(), state->natoms);
-     exchange_rvecs(ms, b, state->v.rvec_array(), state->natoms);
-+    exchange_rvecs(ms, b, state->xa_old_whole_colvars, state->n_colvars_atoms);
- }
-
- static void copy_state_serial(const t_state* src, t_state* dest)
-diff --git a/src/gromacs/mdrun/runner.cpp b/src/gromacs/mdrun/runner.cpp
-index c2b3c088d7..bb38d44ab2 100644
---- a/src/gromacs/mdrun/runner.cpp
-+++ b/src/gromacs/mdrun/runner.cpp
-@@ -115,6 +115,7 @@
- #include "gromacs/mdtypes/md_enums.h"
- #include "gromacs/mdtypes/mdrunoptions.h"
- #include "gromacs/mdtypes/observableshistory.h"
-+#include "gromacs/mdtypes/colvarshistory.h"
- #include "gromacs/mdtypes/simulation_workload.h"
- #include "gromacs/mdtypes/state.h"
- #include "gromacs/mdtypes/state_propagator_data_gpu.h"
-@@ -156,6 +157,8 @@
- #include "gromacs/utility/smalloc.h"
- #include "gromacs/utility/stringutil.h"
-
-+#include "colvarproxy_gromacs.h"
-+
- #include "isimulator.h"
- #include "replicaexchange.h"
- #include "simulatorbuilder.h"
-@@ -1536,6 +1539,51 @@ int Mdrunner::mdrunner()
-                                MASTER(cr) ? globalState->x.rvec_array() : nullptr, filenames.size(),
-                                filenames.data(), oenv, mdrunOptions.imdOptions, startingBehavior);
-
-+        /* COLVARS */
-+        if (opt2bSet("-colvars",filenames.size(), filenames.data()))
-+        {
-+
-+            gmx::ArrayRef<const std::string> filenames_colvars;
-+            std::string filename_restart;
-+            std::string prefix;
-+
-+            inputrec->bColvars = TRUE;
-+
-+            /* Retrieve filenames */
-+            filenames_colvars = opt2fns("-colvars", filenames.size(), filenames.data());
-+            if (opt2bSet("-colvars_restart",filenames.size(), filenames.data()))
-+            {
-+                filename_restart = opt2fn("-colvars_restart",filenames.size(), filenames.data());
-+            }
-+
-+            /* Determine the prefix for the colvars output files, based on the logfile name. */
-+            std::string logfile = ftp2fn(efLOG, filenames.size(), filenames.data());
-+            /* 4 = ".log".length() */
-+            if(logfile.length() > 4)
-+            {
-+                prefix = logfile.substr(0,logfile.length()-4);
-+            }
-+
-+            inputrec->colvars_proxy =  new colvarproxy_gromacs();
-+            inputrec->colvars_proxy->init(inputrec,inputrec->init_step,&mtop, &observablesHistory, prefix, filenames_colvars,filename_restart, cr, MASTER(cr) ? globalState->x.rvec_array() : nullptr,
-+                                          MASTER(cr) ? &globalState->xa_old_whole_colvars : nullptr, MASTER(cr) ? &globalState->n_colvars_atoms : nullptr);
-+            fr->forceProviders->addForceProvider(inputrec->colvars_proxy);
-+        }
-+        else
-+        {
-+            inputrec->bColvars = FALSE;
-+            if (opt2bSet("-colvars_restart",filenames.size(), filenames.data()))
-+            {
-+                gmx_fatal(FARGS, "-colvars_restart can only be used together with the -colvars option.");
-+            }
-+            if(observablesHistory.colvarsHistory) {
-+                gmx_fatal(FARGS,
-+                  "The checkpoint is from a run with colvars, "
-+                  "but the current run did not specify the -colvars option. "
-+                  "Either specify the -colvars option to mdrun, or do not use this checkpoint file.");
-+            }
-+        }
-+
-         if (DOMAINDECOMP(cr))
-         {
-             GMX_RELEASE_ASSERT(fr, "fr was NULL while cr->duty was DUTY_PP");
-@@ -1654,6 +1702,16 @@ int Mdrunner::mdrunner()
-         free_membed(membed);
-     }
-
-+    /* COLVARS */
-+    if (inputrec->bColvars)
-+    {
-+        GMX_RELEASE_ASSERT(inputrec->colvars_proxy, "inputrec->colvars_proxy was NULL while colvars module was enabled.");
-+
-+        inputrec->colvars_proxy->finish(cr);
-+        delete inputrec->colvars_proxy;
-+        inputrec->colvars_proxy = nullptr;
-+    }
-+
-     /* Does what it says */
-     print_date_and_time(fplog, cr->nodeid, "Finished mdrun", gmx_gettime());
-     walltime_accounting_destroy(walltime_accounting);
-diff --git a/src/gromacs/mdtypes/colvarshistory.h b/src/gromacs/mdtypes/colvarshistory.h
-new file mode 100644
-index 0000000000..ea69e03419
---- /dev/null
-+++ b/src/gromacs/mdtypes/colvarshistory.h
-@@ -0,0 +1,20 @@
-+#ifndef GMX_MDLIB_COLVARSHISTORY_H
-+#define GMX_MDLIB_COLVARSHISTORY_H
-+
-+#include "gromacs/math/vectypes.h"
-+#include "gromacs/utility/basedefinitions.h"
-+
-+/* Helper structure to be able to make colvars group(s) whole
-+ *
-+ * To also make colvars group(s) whole, we save the last whole configuration
-+ * of the atoms in the checkpoint file.
-+ */
-+typedef struct colvarshistory_t
-+{
-+    gmx_bool         bFromCpt;     // Did we start from a checkpoint file?
-+    int              n_atoms; // Number of colvars atoms
-+    rvec*            xa_old_whole; // Last known whole positions of the colvars atoms
-+    rvec*            xa_old_whole_p; // Pointer copy of xa_old_whole in colvarproxy_gromacs
-+} colvarshistory_t;
-+
-+#endif
-diff --git a/src/gromacs/mdtypes/inputrec.h b/src/gromacs/mdtypes/inputrec.h
-index 266670f3ef..f1d287d35d 100644
---- a/src/gromacs/mdtypes/inputrec.h
-+++ b/src/gromacs/mdtypes/inputrec.h
-@@ -53,6 +53,8 @@ struct gmx_enfrot;
- struct gmx_enfrotgrp;
- struct pull_params_t;
-
-+class colvarproxy_gromacs;
-+
- namespace gmx
- {
- class Awh;
-@@ -587,6 +589,10 @@ struct t_inputrec // NOLINT (clang-analyzer-optin.performance.Padding)
-
-     //! KVT for storing simulation parameters that are not part of the mdp file.
-     std::unique_ptr<gmx::KeyValueTreeObject> internalParameters;
-+
-+    /* COLVARS */
-+    gmx_bool                bColvars = false;       /* Do we do colvars calculations ? */
-+    colvarproxy_gromacs     *colvars_proxy = nullptr; /* The object for the colvars calculations */
- };
-
- int ir_optimal_nstcalcenergy(const t_inputrec* ir);
-diff --git a/src/gromacs/mdtypes/observableshistory.cpp b/src/gromacs/mdtypes/observableshistory.cpp
-index 0b5983a59c..57d851645a 100644
---- a/src/gromacs/mdtypes/observableshistory.cpp
-+++ b/src/gromacs/mdtypes/observableshistory.cpp
-@@ -41,6 +41,7 @@
- #include "gromacs/mdtypes/energyhistory.h"
- #include "gromacs/mdtypes/pullhistory.h"
- #include "gromacs/mdtypes/swaphistory.h"
-+#include "gromacs/mdtypes/colvarshistory.h"
-
- ObservablesHistory::ObservablesHistory()  = default;
- ObservablesHistory::~ObservablesHistory() = default;
-diff --git a/src/gromacs/mdtypes/observableshistory.h b/src/gromacs/mdtypes/observableshistory.h
-index d2ba1d820f..a5747139d7 100644
---- a/src/gromacs/mdtypes/observableshistory.h
-+++ b/src/gromacs/mdtypes/observableshistory.h
-@@ -59,6 +59,7 @@ class energyhistory_t;
- class PullHistory;
- struct edsamhistory_t;
- struct swaphistory_t;
-+struct colvarshistory_t;
-
- /*! \libinternal \brief Observables history, for writing/reading to/from checkpoint file
-  */
-@@ -76,6 +77,9 @@ struct ObservablesHistory
-     //! Ion/water position swapping history
-     std::unique_ptr<swaphistory_t> swapHistory;
-
-+    //! Colvars
-+    std::unique_ptr<colvarshistory_t> colvarsHistory;
-+
-     ObservablesHistory();
-
-     ~ObservablesHistory();
-diff --git a/src/gromacs/mdtypes/state.cpp b/src/gromacs/mdtypes/state.cpp
-index a949d589a3..957f7b7139 100644
---- a/src/gromacs/mdtypes/state.cpp
-+++ b/src/gromacs/mdtypes/state.cpp
-@@ -240,7 +240,9 @@ t_state::t_state() :
-     dfhist(nullptr),
-     awhHistory(nullptr),
-     ddp_count(0),
--    ddp_count_cg_gl(0)
-+    ddp_count_cg_gl(0),
-+    xa_old_whole_colvars(nullptr),
-+    n_colvars_atoms(0)
-
- {
-     // It would be nicer to initialize these with {} or {{0}} in the
-diff --git a/src/gromacs/mdtypes/state.h b/src/gromacs/mdtypes/state.h
-index a54bff29bb..8619c7935a 100644
---- a/src/gromacs/mdtypes/state.h
-+++ b/src/gromacs/mdtypes/state.h
-@@ -257,6 +257,10 @@ public:
-     std::vector<int> cg_gl;           //!< The global cg number of the local cgs
-
-     std::vector<double> pull_com_prev_step; //!< The COM of the previous step of each pull group
-+
-+    int      n_colvars_atoms; //!< number of colvars atoms
-+    rvec*    xa_old_whole_colvars; //!< last whole positions of colvars atoms
-+
- };
-
- #ifndef DOXYGEN
-diff --git a/src/programs/mdrun/tests/refdata/MdrunTest_WritesHelp.xml b/src/programs/mdrun/tests/refdata/MdrunTest_WritesHelp.xml
-index c2973bb1af..cb4d1da254 100644
---- a/src/programs/mdrun/tests/refdata/MdrunTest_WritesHelp.xml
-+++ b/src/programs/mdrun/tests/refdata/MdrunTest_WritesHelp.xml
-@@ -6,7 +6,8 @@
- gmx [-s [&lt;.tpr&gt;]] [-cpi [&lt;.cpt&gt;]] [-table [&lt;.xvg&gt;]] [-tablep [&lt;.xvg&gt;]]
-     [-tableb [&lt;.xvg&gt; [...]]] [-rerun [&lt;.xtc/.trr/...&gt;]] [-ei [&lt;.edi&gt;]]
-     [-multidir [&lt;dir&gt; [...]]] [-awh [&lt;.xvg&gt;]] [-membed [&lt;.dat&gt;]]
--    [-mp [&lt;.top&gt;]] [-mn [&lt;.ndx&gt;]] [-o [&lt;.trr/.cpt/...&gt;]] [-x [&lt;.xtc/.tng&gt;]]
-+    [-mp [&lt;.top&gt;]] [-mn [&lt;.ndx&gt;]] [-colvars [&lt;.dat&gt; [...]]]
-+    [-colvars_restart [&lt;.dat&gt;]] [-o [&lt;.trr/.cpt/...&gt;]] [-x [&lt;.xtc/.tng&gt;]]
-     [-cpo [&lt;.cpt&gt;]] [-c [&lt;.gro/.g96/...&gt;]] [-e [&lt;.edr&gt;]] [-g [&lt;.log&gt;]]
-     [-dhdl [&lt;.xvg&gt;]] [-field [&lt;.xvg&gt;]] [-tpi [&lt;.xvg&gt;]] [-tpid [&lt;.xvg&gt;]]
-     [-eo [&lt;.xvg&gt;]] [-px [&lt;.xvg&gt;]] [-pf [&lt;.xvg&gt;]] [-ro [&lt;.xvg&gt;]]
-@@ -163,6 +164,10 @@ Options to specify input files:
-            Topology file
-  -mn     [&lt;.ndx&gt;]           (membed.ndx)     (Opt.)
-            Index file
-+ -colvars [&lt;.dat&gt; [...]]    (colvars.dat)    (Opt.)
-+           Generic data file
-+ -colvars_restart [&lt;.dat&gt;]  (colvars.dat)    (Opt.)
-+           Generic data file
-
- Options to specify output files:
-
diff --git a/gromacs/gromacs-2020.x/colvarproxy_gromacs.cpp b/gromacs/gromacs-2020.x/colvarproxy_gromacs.cpp
deleted file mode 100644
index a2203f562..000000000
--- a/gromacs/gromacs-2020.x/colvarproxy_gromacs.cpp
+++ /dev/null
@@ -1,578 +0,0 @@
-/// -*- c++ -*-
-
-#include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cerrno>
-
-
-#include "gromacs/math/units.h"
-#include "gromacs/mdlib/mdatoms.h"
-#include "gromacs/mdtypes/inputrec.h"
-#include "gromacs/mdtypes/forceoutput.h"
-#include "gromacs/mdtypes/enerdata.h"
-#include "gromacs/pbcutil/pbc.h"
-#include "gromacs/utility/fatalerror.h"
-#include "gromacs/utility/futil.h"
-#include "gromacs/mdtypes/commrec.h"
-#include "gromacs/domdec/domdec_struct.h"
-#include "gromacs/gmxlib/network.h"
-#include "gromacs/domdec/ga2la.h"
-#include "gromacs/mdtypes/colvarshistory.h"
-#include "gromacs/topology/ifunc.h"
-#include "gromacs/topology/mtop_util.h"
-#include "gromacs/mdlib/broadcaststructs.h"
-
-
-#include "colvarproxy_gromacs.h"
-
-
-//************************************************************
-// colvarproxy_gromacs
-colvarproxy_gromacs::colvarproxy_gromacs() : colvarproxy() {}
-
-// Colvars Initialization
-void colvarproxy_gromacs::init(t_inputrec *ir, int64_t step,gmx_mtop_t *mtop,
-                               ObservablesHistory* oh,
-                               const std::string &prefix,
-                               gmx::ArrayRef<const std::string> filenames_config,
-                               const std::string &filename_restart,
-                               const t_commrec *cr,
-                               const rvec x[],
-                               rvec **xa_old_whole_colvars_state_p,
-                               int *n_colvars_atoms_state_p) {
-
-
-  // Initialize colvars.
-  first_timestep = true;
-  restart_frequency_s = 0;
-
-  // User-scripted forces are not available in GROMACS
-  have_scripts = false;
-
-  angstrom_value_ = 0.1;
-
-  boltzmann_ = BOLTZ;
-
-  // Get the thermostat temperature.
-  // NOTE: Considers only the first temperature coupling group!
-  set_target_temperature(ir->opts.ref_t[0]);
-
-  // GROMACS random number generation.
-  // Seed with the mdp parameter ld_seed, the Langevin dynamics seed.
-  rng.seed(ir->ld_seed);
-
-  /// Handle input filenames and prefix/suffix for colvars files.
-  ///
-  /// filename_config is the colvars configuration file collected from "-colvars" option.
-  /// The output prefix will be the prefix of Gromacs log filename.
-  /// or "output" otherwise.
-  ///
-  /// For restart, 'filename_restart' is the colvars input file for restart,
-  /// set by the "-cv_restart" option. It will be NULL otherwise.
-  ///
-
-  if(!prefix.empty())
-  {
-    output_prefix_str = prefix;
-  }
-  else {
-    output_prefix_str = "output";
-  }
-
-  restart_output_prefix_str = prefix + ".restart";
-
-  colvars_restart = false;
-
-  if(!filename_restart.empty())
-  {
-    colvars_restart = true;
-    input_prefix_str = filename_restart;
-    // Don't strip the input_prefix_str because colvarmodule.cpp doesn't know that restart file from GROMACS needs the .dat extension.
-  }
-
-  // Retrieve masses and charges from input file
-  updated_masses_ = updated_charges_ = true;
-
-  // Get GROMACS timestep (picosecond to femtosecond)
-  set_integration_timestep(ir->delta_t * 1000.0);
-  // Retrieve the topology of all atoms
-  gmx_atoms = gmx_mtop_global_atoms(mtop);
-
-  // Read configuration file and set up the proxy only on the master node.
-  if (MASTER(cr))
-  {
-
-    // initiate module: this object will be the communication proxy
-    // colvarmodule pointer is only defined on the Master due to the static pointer to colvarproxy.
-    colvars = new colvarmodule(this);
-
-    version_int = get_version_from_string(COLVARPROXY_VERSION);
-
-    colvars->cite_feature("GROMACS engine");
-    colvars->cite_feature("Colvars-GROMACS interface");
-
-    if (cvm::debug()) {
-      log("Initializing the colvars proxy object.\n");
-    }
-
-    cvm::log("Using GROMACS interface, version "+
-      cvm::to_str(COLVARPROXY_VERSION)+".\n");
-
-    auto i = filenames_config.begin();
-    for(; i != filenames_config.end(); ++i) {
-        add_config("configfile", i->c_str());
-    }
-
-    colvarproxy::parse_module_config();
-    colvars->update_engine_parameters();
-    colvars->setup_input();
-
-    // Citation Reporter
-    cvm::log(std::string("\n")+colvars->feature_report(0)+std::string("\n"));
-
-    colvars->setup_output();
-
-    if (step != 0) {
-      cvm::log("Initializing step number to "+cvm::to_str(step)+".\n");
-    }
-
-    colvars->it = colvars->it_restart = step;
-
-
-  } // end master
-
-
-  // MPI initialisation
-
-  // Initialise attributs for the MPI communication
-  if(MASTER(cr)) {
-    // Retrieve the number of colvar atoms
-    n_colvars_atoms = atoms_ids.size();
-    // Copy their global indices
-    ind = atoms_ids.data(); // This has to be updated if the vector is reallocated
-  }
-
-
-  if(PAR(cr)) {
-    // Let the other nodes know the number of colvar atoms.
-    block_bc(cr, n_colvars_atoms);
-
-    // Initialise atoms_new_colvar_forces on non-master nodes
-    if(!MASTER(cr)) {
-      atoms_new_colvar_forces.reserve(n_colvars_atoms);
-    }
-  }
-
-  snew(x_colvars_unwrapped,         n_colvars_atoms);
-  snew(xa_ind,       n_colvars_atoms);
-  snew(xa_shifts,    n_colvars_atoms);
-  snew(xa_eshifts,   n_colvars_atoms);
-  snew(xa_old_whole, n_colvars_atoms);
-  snew(f_colvars,    n_colvars_atoms);
-
-  // Prepare data
-
-  // Manage restart with .cpt
-  if (MASTER(cr))
-  {
-      /* colvarsHistory is the struct holding the data saved in the cpt
-
-       If we dont start with from a .cpt, prepare the colvarsHistory struct for proper .cpt writing,
-       If we did start from .cpt, we copy over the last whole structures from .cpt,
-       In any case, for subsequent checkpoint writing, we set the pointers (xa_old_whole_p) in
-       the xa_old_whole arrays, which contain the correct PBC representation of
-       colvars atoms at the last time step.
-      */
-
-      if (oh->colvarsHistory == nullptr)
-      {
-          oh->colvarsHistory = std::make_unique<colvarshistory_t>(colvarshistory_t{});
-      }
-      colvarshistory_t *colvarshist = oh->colvarsHistory.get();
-
-      /* We always need the last whole positions such that
-      * in the next time step we can make the colvars atoms whole again in PBC */
-      if (colvarshist->bFromCpt)
-      {
-          for (int i = 0; i < n_colvars_atoms; i++)
-            {
-                copy_rvec(colvarshist->xa_old_whole[i], xa_old_whole[i]);
-            }
-      }
-      else
-      {
-          colvarshist->n_atoms = n_colvars_atoms;
-          for (int i = 0; i < n_colvars_atoms; i++)
-          {
-              int ii = ind[i];
-              copy_rvec(x[ii], xa_old_whole[i]);
-          }
-      }
-
-      /* For subsequent checkpoint writing, set the pointers (xa_old_whole_p) to the xa_old_whole
-      * arrays that get updated at every NS step */
-      colvarshist->xa_old_whole_p = xa_old_whole;
-      //Initialize number of colvars atoms from the global state
-      *n_colvars_atoms_state_p = n_colvars_atoms;
-      // Point the shifts array from the  global state to the local shifts array
-      *xa_old_whole_colvars_state_p = xa_old_whole;
-  }
-
-
-  // Communicate initial coordinates and global indices to all processes
-  if (PAR(cr))
-  {
-    nblock_bc(cr, n_colvars_atoms, xa_old_whole);
-    snew_bc(cr, ind, n_colvars_atoms);
-    nblock_bc(cr, n_colvars_atoms, ind);
-  }
-
-  // Serial Run
-  if (!PAR(cr))
-  {
-    nat_loc = n_colvars_atoms;
-    nalloc_loc = n_colvars_atoms;
-    ind_loc = ind;
-
-    // xa_ind[i] needs to be set to i for serial runs
-    for (int i = 0; i < n_colvars_atoms; i++)
-    {
-        xa_ind[i] = i;
-    }
-  }
-
-  if (MASTER(cr) && cvm::debug()) {
-    cvm::log ("atoms_ids = "+cvm::to_str (atoms_ids)+"\n");
-    cvm::log ("atoms_refcount = "+cvm::to_str (atoms_refcount)+"\n");
-    cvm::log ("positions = "+cvm::to_str (atoms_positions)+"\n");
-    cvm::log ("atoms_new_colvar_forces = "+cvm::to_str (atoms_new_colvar_forces)+"\n");
-    cvm::log (cvm::line_marker);
-    log("done initializing the colvars proxy object.\n");
-  }
-
-
-} // End colvars initialization.
-
-
-colvarproxy_gromacs::~colvarproxy_gromacs()
-{}
-
-void colvarproxy_gromacs::finish(const t_commrec *cr)
-{
-  if(MASTER(cr)) {
-    colvars->write_restart_file(output_prefix_str+".colvars.state");
-    colvars->write_output_files();
-  }
-}
-
-cvm::real colvarproxy_gromacs::rand_gaussian()
-{
-  return  normal_distribution(rng);
-}
-
-size_t colvarproxy_gromacs::restart_frequency()
-{
-  return restart_frequency_s;
-}
-
-// **************** PERIODIC BOUNDARY CONDITIONS ****************
-//  Get the PBC-aware distance vector between two positions
-cvm::rvector colvarproxy_gromacs::position_distance (cvm::atom_pos const &pos1,
-                                                     cvm::atom_pos const &pos2) const
-{
-  rvec r1, r2, dr;
-  r1[0] = pos1.x;
-  r1[1] = pos1.y;
-  r1[2] = pos1.z;
-  r2[0] = pos2.x;
-  r2[1] = pos2.y;
-  r2[2] = pos2.z;
-
-  pbc_dx(&gmx_pbc, r2, r1, dr);
-  return cvm::atom_pos( dr[0], dr[1], dr[2] );
-}
-
-
-void colvarproxy_gromacs::log (std::string const &message)
-{
-  std::istringstream is(message);
-  std::string line;
-  while (std::getline(is, line))
-    // Gromacs prints messages on the stderr FILE
-    fprintf(stderr, "colvars: %s\n", line.c_str());
-}
-
-void colvarproxy_gromacs::error (std::string const &message)
-{
-  // In GROMACS, all errors are fatal.
-  fatal_error (message);
-}
-
-void colvarproxy_gromacs::fatal_error (std::string const &message)
-{
-  log(message);
-  if (!cvm::debug())
-    log("If this error message is unclear, "
-	"try recompiling with -DCOLVARS_DEBUG.\n");
-  gmx_fatal(FARGS,"Error in collective variables module.\n");
-}
-
-void colvarproxy_gromacs::exit (std::string const gmx_unused &message)
-{
-  gmx_fatal(FARGS,"SUCCESS: %s\n", message.c_str());
-}
-
-int colvarproxy_gromacs::load_atoms (char const gmx_unused *filename, std::vector<cvm::atom> gmx_unused &atoms,
-                                     std::string const gmx_unused &pdb_field, double const gmx_unused pdb_field_value)
-{
-  cvm::error("Selecting collective variable atoms "
-		   "from a PDB file is currently not supported.\n");
-  return COLVARS_NOT_IMPLEMENTED;
-}
-
-int colvarproxy_gromacs::load_coords (char const gmx_unused *filename, std::vector<cvm::atom_pos> gmx_unused &pos,
-                                      const std::vector<int> gmx_unused &indices, std::string const gmx_unused &pdb_field_str,
-                                      double const gmx_unused pdb_field_value)
-{
-  cvm::error("Loading atoms coordinates from a PDB or GRO file is currently not supported."
-             "Please use an XYZ file.\n");
-  return COLVARS_NOT_IMPLEMENTED;
-}
-
-int colvarproxy_gromacs::set_unit_system(std::string const &units_in, bool /*colvars_defined*/)
-{
-  if (units_in != "gromacs") {
-    cvm::error("Specified unit system \"" + units_in + "\" is unsupported in Gromacs. Supported units are \"gromacs\" (nm, kJ/mol).\n");
-    return COLVARS_ERROR;
-  }
-  return COLVARS_OK;
-}
-
-int colvarproxy_gromacs::backup_file (char const *filename)
-{
-  // Incremental gromacs backup system will be use only for those file
-  if (std::string(filename).rfind(std::string(".colvars.traj")) != std::string::npos) {
-
-    // GROMACS function
-    make_backup(filename);
-
-  // Otherwise, just keep one backup.
-  } else {
-
-    //Handle filename of the backup file
-    const char *extension = ".old";
-    char *backup = new char[strlen(filename)+strlen(extension)+1];
-    strcpy(backup, filename);
-    strcat(backup, extension);
-
-    gmx_file_copy(filename, backup, FALSE);
-
-    delete [] backup;
-
-  }
-  return COLVARS_OK;
-}
-
-
-void colvarproxy_gromacs::update_data(const t_commrec *cr, int64_t const step, t_pbc const &pbc, const matrix box, bool bNS)
-{
-
-  if (MASTER(cr)) {
-
-    if(cvm::debug()) {
-      cvm::log(cvm::line_marker);
-      cvm::log("colvarproxy_gromacs, step no. "+cvm::to_str(colvars->it)+"\n"+
-              "Updating internal data.\n");
-    }
-
-    // step update on master only due to the call of colvars pointer.
-    if (first_timestep) {
-      first_timestep = false;
-    } else {
-      if ( step - previous_gmx_step == 1 )
-        colvars->it++;
-      // Other cases?
-    }
-  } // end master
-
-  gmx_pbc = pbc;
-  gmx_box = box;
-  gmx_bNS = bNS;
-
-  previous_gmx_step = step;
-
-  // Prepare data for MPI communication
-  if(PAR(cr) && bNS) {
-    dd_make_local_group_indices(cr->dd->ga2la, n_colvars_atoms, ind, &nat_loc, &ind_loc, &nalloc_loc, xa_ind);
-  }
-}
-
-
-void colvarproxy_gromacs::calculateForces(
-                    const gmx::ForceProviderInput &forceProviderInput,
-                    gmx::ForceProviderOutput      *forceProviderOutput)
-{
-
-  const t_commrec *cr           = &(forceProviderInput.cr_);
-  // Local atom coords
-  const gmx::ArrayRef<const gmx::RVec> x  = forceProviderInput.x_;
-  // Local atom coords (coerced into into old gmx type)
-  const rvec *x_pointer          = &(x.data()->as_vec());
-
-
-  // Eventually there needs to be an interface to update local data upon neighbor search
-  // We could check if by chance all atoms are in one node, and skip communication
-  communicate_group_positions(cr, x_colvars_unwrapped, xa_shifts, xa_eshifts,
-                              gmx_bNS, x_pointer, n_colvars_atoms, nat_loc,
-                              ind_loc, xa_ind, xa_old_whole, gmx_box);
-
-  // Communicate_group_positions takes care of removing shifts (unwrapping)
-  // in single node jobs, communicate_group_positions() is efficient and adds no overhead
-
-  if (MASTER(cr))
-  {
-    // On non-master nodes, jump directly to applying the forces
-
-    // Zero the forces on the atoms, so that they can be accumulated by the colvars.
-    for (size_t i = 0; i < atoms_new_colvar_forces.size(); i++) {
-      atoms_new_colvar_forces[i].x = atoms_new_colvar_forces[i].y = atoms_new_colvar_forces[i].z = 0.0;
-    }
-
-    // Get the atom positions from the Gromacs array.
-    for (size_t i = 0; i < atoms_ids.size(); i++) {
-      atoms_positions[i] = cvm::rvector(x_colvars_unwrapped[i][0], x_colvars_unwrapped[i][1], x_colvars_unwrapped[i][2]);
-    }
-
-    bias_energy = 0.0;
-    // Call the collective variable module to fill atoms_new_colvar_forces
-    if (colvars->calc() != COLVARS_OK) {
-      cvm::error("Error calling colvars->calc()\n");
-    }
-
-    // Copy the forces to C array for broadcasting
-    for (int i = 0; i < n_colvars_atoms; i++)
-    {
-      f_colvars[i][0] = atoms_new_colvar_forces[i].x;
-      f_colvars[i][1] = atoms_new_colvar_forces[i].y;
-      f_colvars[i][2] = atoms_new_colvar_forces[i].z;
-    }
-
-    forceProviderOutput->enerd_.term[F_COM_PULL] += bias_energy;
-  } // master node
-
-  //Broadcast the forces to all the nodes
-  if (PAR(cr))
-  {
-    nblock_bc(cr, n_colvars_atoms, f_colvars);
-  }
-
-  const gmx::ArrayRef<gmx::RVec> &f_out = forceProviderOutput->forceWithVirial_.force_;
-  matrix local_colvars_virial = { { 0 } };
-  const bool computeVirial = forceProviderOutput->forceWithVirial_.computeVirial_;
-
-  // Pass the applied forces back to GROMACS
-  for (int i = 0; i < n_colvars_atoms; i++)
-  {
-    int i_global = ind[i];
-
-    // check if this is a local atom and find out locndx
-    if (PAR(cr)) {
-      const int *locndx = cr->dd->ga2la->findHome(i_global);
-      if (locndx) {
-        f_out[*locndx] += f_colvars[i];
-        if (computeVirial) {
-          add_virial_term(local_colvars_virial, f_colvars[i], x_colvars_unwrapped[i]);
-        }
-      }
-      // Do nothing if atom is not local
-    } else { // Non MPI-parallel
-      f_out[i_global] += f_colvars[i];
-      if (computeVirial) {
-        add_virial_term(local_colvars_virial, f_colvars[i], x_colvars_unwrapped[i]);
-      }
-    }
-  }
-
-  if (computeVirial) {
-    forceProviderOutput->forceWithVirial_.addVirialContribution(local_colvars_virial);
-  }
-  return;
-}
-
-
-void colvarproxy_gromacs::add_virial_term(matrix vir, rvec const f, gmx::RVec const x)
-{
-  for (int j = 0; j < DIM; j++) {
-    for (int m = 0; m < DIM; m++) {
-      vir[j][m] -= 0.5 * f[j] * x[m];
-    }
-  }
-}
-
-
-// Pass restraint energy value for current timestep to MD engine
-void colvarproxy_gromacs::add_energy (cvm::real energy)
-{
-  bias_energy += energy;
-}
-
-// **************** ATOMS ****************
-
-int colvarproxy_gromacs::check_atom_id(int atom_number)
-{
-  // GROMACS uses zero-based arrays.
-  int const aid = (atom_number-1);
-
-  if (cvm::debug())
-    log("Adding atom "+cvm::to_str(atom_number)+
-        " for collective variables calculation.\n");
-
-  if ( (aid < 0) || (aid >= gmx_atoms.nr) ) {
-    cvm::error("Error: invalid atom number specified, "+
-               cvm::to_str(atom_number)+"\n", COLVARS_INPUT_ERROR);
-    return COLVARS_INPUT_ERROR;
-  }
-
-  return aid;
-}
-
-
-int colvarproxy_gromacs::init_atom(int atom_number)
-{
-  // GROMACS uses zero-based arrays.
-  int aid = atom_number-1;
-
-  for (size_t i = 0; i < atoms_ids.size(); i++) {
-    if (atoms_ids[i] == aid) {
-      // this atom id was already recorded
-      atoms_refcount[i] += 1;
-      return i;
-    }
-  }
-
-  aid = check_atom_id(atom_number);
-
-  if(aid < 0) {
-    return COLVARS_INPUT_ERROR;
-  }
-
-  int const index = add_atom_slot(aid);
-  update_atom_properties(index);
-  return index;
-}
-
-void colvarproxy_gromacs::update_atom_properties(int index)
-{
-
-  // update mass
-  double const mass = gmx_atoms.atom[atoms_ids[index]].m;
-  if (mass <= 0.001) {
-    this->log("Warning: near-zero mass for atom "+
-              cvm::to_str(atoms_ids[index]+1)+
-              "; expect unstable dynamics if you apply forces to it.\n");
-  }
-  atoms_masses[index] = mass;
-  // update charge
-  atoms_charges[index] = gmx_atoms.atom[atoms_ids[index]].q;
-}
diff --git a/gromacs/gromacs-2020.x/colvarproxy_gromacs.h b/gromacs/gromacs-2020.x/colvarproxy_gromacs.h
deleted file mode 100644
index 186dd0fa3..000000000
--- a/gromacs/gromacs-2020.x/colvarproxy_gromacs.h
+++ /dev/null
@@ -1,144 +0,0 @@
-/// -*- c++ -*-
-/* Based on Jeff Comer's old code */
-#ifndef GMX_COLVARS_COLVARPROXY_GROMACS_H
-#define GMX_COLVARS_COLVARPROXY_GROMACS_H
-
-#include "colvarmodule.h"
-#include "colvaratoms.h"
-#include "colvarproxy.h"
-#include "gromacs/random/tabulatednormaldistribution.h"
-#include "gromacs/random/threefry.h"
-#include "gromacs/mdtypes/forceoutput.h"
-#include "gromacs/mdlib/groupcoord.h"
-#include "gromacs/mdtypes/iforceprovider.h"
-#include "gromacs/mdtypes/observableshistory.h"
-#include "gromacs/topology/atoms.h"
-#include "colvarproxy_gromacs_version.h"
-
-/// \brief Communication between colvars and Gromacs (implementation of
-/// \link colvarproxy \endlink)
-class colvarproxy_gromacs : public colvarproxy, public gmx::IForceProvider {
-public:
-  // GROMACS structures.
-  //PBC struct
-  t_pbc gmx_pbc;
-  //Box
-  const real (*gmx_box)[3];
-  //
-  t_atoms gmx_atoms;
-protected:
-  bool first_timestep;
-
-  bool colvars_restart;
-  std::string config_file;
-  size_t restart_frequency_s;
-  int64_t previous_gmx_step;
-  double bias_energy;
-
-  bool gmx_bNS; // Is this a neighbor-search step? Eventually will become unnecessary
-
-  // GROMACS random number generation.
-  gmx::DefaultRandomEngine           rng;   // gromacs random number generator
-  gmx::TabulatedNormalDistribution<> normal_distribution;
-
-
-  // Node-local bookkepping data
-  //! Total number of Colvars atoms
-  int        n_colvars_atoms = 0;
-  //! Part of the atoms that are local.
-  int        nat_loc = 0;
-  //! Global indices of the Colvars atoms.
-  int       *ind = nullptr;
-  //! Local indices of the Colvars atoms.
-  int       *ind_loc = nullptr;
-  //! Allocation size for ind_loc.
-  int        nalloc_loc = 0;
-  //! Unwrapped positions for all Colvars atoms, communicated to all nodes.
-  rvec      *x_colvars_unwrapped = nullptr;
-  //! Shifts for all Colvars atoms, to make molecule(s) whole.
-  ivec      *xa_shifts = nullptr;
-  //! Extra shifts since last DD step.
-  ivec      *xa_eshifts = nullptr;
-  //! Old positions for all Colvars atoms on master.
-  rvec      *xa_old_whole = nullptr;
-  //! Position of each local atom in the collective array.
-  int       *xa_ind = nullptr;
-  //! Bias forces on all Colvars atoms
-  rvec      *f_colvars = nullptr;
-public:
-  friend class cvm::atom;
-  colvarproxy_gromacs();
-  ~colvarproxy_gromacs();
-
-  // Initialize colvars.
-  void init(t_inputrec *gmx_inp, int64_t step, gmx_mtop_t *mtop, ObservablesHistory* oh,
-            const std::string &prefix, gmx::ArrayRef<const std::string> filenames_config,
-            const std::string &filename_restart, const t_commrec *cr,
-            const rvec x[], rvec **xa_old_whole_colvars_state_p, int *n_colvars_atoms_state_p);
-
-  void dd_make_local_atoms(const t_commrec *cr);
-  // Called each step before evaluating the force provider
-  // Should eventually be replaced by the MDmodule interface?
-  void update_data(const t_commrec *cr, int64_t const step, t_pbc const &pbc, const matrix box, bool bNS);
-  /*! \brief
-    * Computes forces.
-    *
-    * \param[in]    forceProviderInput    struct that collects input data for the force providers
-    * \param[in,out] forceProviderOutput   struct that collects output data of the force providers
-    */
-  virtual void calculateForces(const gmx::ForceProviderInput &forceProviderInput,
-                                gmx::ForceProviderOutput      *forceProviderOutput);
-
-  // Compute virial tensor for position r and force f, and add to matrix vir
-  void add_virial_term(matrix vir, rvec const f, gmx::RVec const r);
-
-  void add_energy (cvm::real energy);
-  void finish(const t_commrec *cr);
-
-  // **************** SYSTEM-WIDE PHYSICAL QUANTITIES ****************
-  cvm::real rand_gaussian();
-  // **************** SIMULATION PARAMETERS ****************
-  size_t restart_frequency();
-  std::string restart_output_prefix();
-  std::string output_prefix();
-  // **************** PERIODIC BOUNDARY CONDITIONS ****************
-  cvm::rvector position_distance (cvm::atom_pos const &pos1,
-                                  cvm::atom_pos const &pos2) const;
-
-  // **************** INPUT/OUTPUT ****************
-  /// Print a message to the main log
-  void log (std::string const &message);
-  /// Print a message to the main log and let the rest of the program handle the error
-  void error (std::string const &message);
-  /// Print a message to the main log and exit with error code
-  void fatal_error (std::string const &message);
-  /// Print a message to the main log and exit normally
-  void exit (std::string const &message);
-  /// Request to set the units used internally by Colvars
-  int set_unit_system(std::string const &units_in, bool colvars_defined);
-  int backup_file (char const *filename);
-  /// Read atom identifiers from a file \param filename name of
-  /// the file (usually a PDB) \param atoms array to which atoms read
-  /// from "filename" will be appended \param pdb_field (optiona) if
-  /// "filename" is a PDB file, use this field to determine which are
-  /// the atoms to be set
-  int load_atoms (char const *filename,
-                           std::vector<cvm::atom> &atoms,
-                           std::string const &pdb_field,
-                           double const pdb_field_value = 0.0);
-  /// Load the coordinates for a group of atoms from a file
-  /// (usually a PDB); if "pos" is already allocated, the number of its
-  /// elements must match the number of atoms in "filename"
-  int load_coords (char const *filename,
-                            std::vector<cvm::atom_pos> &pos,
-                            const std::vector<int> &indices,
-                            std::string const &pdb_field,
-                            double const pdb_field_value = 0.0);
-
-  int init_atom(int atom_number);
-
-  int check_atom_id(int atom_number);
-  void update_atom_properties(int index);
-};
-
-#endif
diff --git a/gromacs/gromacs-2021.x.patch b/gromacs/gromacs-2021.x.patch
deleted file mode 100644
index 3f8bdf9f9..000000000
--- a/gromacs/gromacs-2021.x.patch
+++ /dev/null
@@ -1,509 +0,0 @@
-diff --git a/CMakeLists.txt b/CMakeLists.txt
-index 3715ce1656..65134d0568 100644
---- a/CMakeLists.txt
-+++ b/CMakeLists.txt
-@@ -572,6 +572,9 @@ include(gmxManageTNG)
-
- include(gmxManageLmfit)
-
-+include(gmxManageColvars)
-+include(gmxManageLepton)
-+
- # The earliest version of the CUDA toolkit that supports c++14 is 9.0
- set(REQUIRED_CUDA_VERSION 9.0)
- set(REQUIRED_CUDA_COMPUTE_CAPABILITY 3.0)
-diff --git a/src/gromacs/CMakeLists.txt b/src/gromacs/CMakeLists.txt
-index a4430e9dd6..385b688501 100644
---- a/src/gromacs/CMakeLists.txt
-+++ b/src/gromacs/CMakeLists.txt
-@@ -142,6 +142,12 @@ if (WIN32)
- endif()
- list(APPEND libgromacs_object_library_dependencies thread_mpi)
-
-+# Add Colvars and Lepton targets, embed their object code in libgromacs
-+gmx_manage_colvars()
-+gmx_manage_lepton()
-+list(APPEND libgromacs_object_library_dependencies colvars)
-+list(APPEND libgromacs_object_library_dependencies lepton)
-+
- configure_file(version.h.cmakein version.h)
- if(GMX_INSTALL_LEGACY_API)
-   install(FILES
-@@ -189,6 +195,8 @@ else()
-     add_library(libgromacs ${LIBGROMACS_SOURCES})
- endif()
-
-+gmx_include_colvars_headers()
-+
- # Add these contents first because linking their tests can take a lot
- # of time, so we want lots of parallel work still available after
- # linking starts.
-diff --git a/src/gromacs/fileio/checkpoint.cpp b/src/gromacs/fileio/checkpoint.cpp
-index fadc3d283e..8a6ce56a6f 100644
---- a/src/gromacs/fileio/checkpoint.cpp
-+++ b/src/gromacs/fileio/checkpoint.cpp
-@@ -72,6 +72,7 @@
- #include "gromacs/mdtypes/pullhistory.h"
- #include "gromacs/mdtypes/state.h"
- #include "gromacs/mdtypes/swaphistory.h"
-+#include "gromacs/mdtypes/colvarshistory.h"
- #include "gromacs/modularsimulator/modularsimulator.h"
- #include "gromacs/trajectory/trajectoryframe.h"
- #include "gromacs/utility/arrayref.h"
-@@ -177,7 +178,9 @@ enum cptv
-  * Backward compatibility for reading old run input files is maintained
-  * by checking this version number against that of the file and then using
-  * the correct code path. */
--static const int cpt_version = cptv_Count - 1;
-+/* COLVARS : add a value of 1000 for Colvars support and
-+ * prevent regular GROMACS to read colvars .cpt files */
-+static const int cpt_version = cptv_Count - 1 + 1000;
-
-
- const char* est_names[estNR] = { "FE-lambda",
-@@ -1238,6 +1241,15 @@ static void do_cpt_header(XDR* xd, gmx_bool bRead, FILE* list, CheckpointHeaderC
-     {
-         contents->isModularSimulatorCheckpoint = false;
-     }
-+    if (contents->file_version >= cptv_Count - 1 + 1000)
-+    {
-+        do_cpt_int_err(xd, "colvars atoms", &contents->ecolvars, list);
-+    }
-+    else
-+    {
-+        contents->ecolvars = 0;
-+    }
-+
- }
-
- static int do_cpt_footer(XDR* xd, int file_version)
-@@ -1964,6 +1976,35 @@ static int do_cpt_EDstate(XDR* xd, gmx_bool bRead, int nED, edsamhistory_t* EDst
-     return 0;
- }
-
-+/* This function stores the last whole configuration of the colvars atoms in the .cpt file */
-+static int do_cpt_colvars(XDR* xd, gmx_bool bRead, int ecolvars, colvarshistory_t* colvarsstate, FILE* list)
-+{
-+
-+    if (ecolvars == 0)
-+    {
-+        return 0;
-+    }
-+
-+    colvarsstate->bFromCpt = bRead;
-+    colvarsstate->n_atoms  = ecolvars;
-+
-+    /* Write data */
-+    char buf[STRLEN];
-+    sprintf(buf, "Colvars atoms in reference structure : %d", ecolvars);
-+    sprintf(buf, "Colvars xa_old");
-+    if (bRead)
-+    {
-+        snew(colvarsstate->xa_old_whole, colvarsstate->n_atoms);
-+        do_cpt_n_rvecs_err(xd, buf, colvarsstate->n_atoms, colvarsstate->xa_old_whole, list);
-+    }
-+    else
-+    {
-+        do_cpt_n_rvecs_err(xd, buf, colvarsstate->n_atoms, colvarsstate->xa_old_whole_p, list);
-+    }
-+
-+    return 0;
-+}
-+
- static int do_cpt_correlation_grid(XDR*                         xd,
-                                    gmx_bool                     bRead,
-                                    gmx_unused int               fflags,
-@@ -2330,6 +2371,7 @@ void write_checkpoint_data(t_fileio*                         fp,
-         || (do_cpt_swapstate(gmx_fio_getxdr(fp), FALSE, headerContents.eSwapCoords,
-                              observablesHistory->swapHistory.get(), nullptr)
-             < 0)
-+        || (do_cpt_colvars(gmx_fio_getxdr(fp), FALSE, headerContents.ecolvars, observablesHistory->colvarsHistory.get(), nullptr) < 0)
-         || (do_cpt_files(gmx_fio_getxdr(fp), FALSE, outputfiles, nullptr, headerContents.file_version) < 0))
-     {
-         gmx_file("Cannot read/write checkpoint; corrupt file, or maybe you are out of disk space?");
-@@ -2713,6 +2755,17 @@ static void read_checkpoint(const char*                    fn,
-         cp_error();
-     }
-
-+    if (headerContents->ecolvars != 0 && observablesHistory->colvarsHistory == nullptr)
-+    {
-+        observablesHistory->colvarsHistory = std::make_unique<colvarshistory_t>(colvarshistory_t{});
-+    }
-+    ret = do_cpt_colvars(gmx_fio_getxdr(fp), TRUE, headerContents->ecolvars,
-+                           observablesHistory->colvarsHistory.get(), nullptr);
-+    if (ret)
-+    {
-+        cp_error();
-+    }
-+
-     std::vector<gmx_file_position_t> outputfiles;
-     ret = do_cpt_files(gmx_fio_getxdr(fp), TRUE, &outputfiles, nullptr, headerContents->file_version);
-     if (ret)
-@@ -2879,6 +2932,13 @@ static CheckpointHeaderContents read_checkpoint_data(t_fileio*
-         cp_error();
-     }
-
-+    colvarshistory_t colvarshist = {};
-+    ret = do_cpt_colvars(gmx_fio_getxdr(fp), TRUE, headerContents.ecolvars, &colvarshist, nullptr);
-+    if (ret)
-+    {
-+        cp_error();
-+    }
-+
-     ret = do_cpt_files(gmx_fio_getxdr(fp), TRUE, outputfiles, nullptr, headerContents.file_version);
-
-     if (ret)
-@@ -3000,6 +3060,12 @@ void list_checkpoint(const char* fn, FILE* out)
-         ret = do_cpt_swapstate(gmx_fio_getxdr(fp), TRUE, headerContents.eSwapCoords, &swaphist, out);
-     }
-
-+    if (ret == 0)
-+    {
-+        colvarshistory_t colvarshist = {};
-+        ret = do_cpt_colvars(gmx_fio_getxdr(fp), TRUE, headerContents.ecolvars, &colvarshist, out);
-+    }
-+
-     if (ret == 0)
-     {
-         std::vector<gmx_file_position_t> outputfiles;
-diff --git a/src/gromacs/fileio/checkpoint.h b/src/gromacs/fileio/checkpoint.h
-index c3dbc3c107..c32dfa4f44 100644
---- a/src/gromacs/fileio/checkpoint.h
-+++ b/src/gromacs/fileio/checkpoint.h
-@@ -238,6 +238,8 @@ struct CheckpointHeaderContents
-     int nED;
-     //! Enum for coordinate swapping.
-     int eSwapCoords;
-+    //! Colvars
-+    int ecolvars;
-     //! Whether the checkpoint was written by modular simulator.
-     bool isModularSimulatorCheckpoint = false;
- };
-diff --git a/src/gromacs/mdlib/energyoutput.cpp b/src/gromacs/mdlib/energyoutput.cpp
-index 0b72fc4e0c..60666542b4 100644
---- a/src/gromacs/mdlib/energyoutput.cpp
-+++ b/src/gromacs/mdlib/energyoutput.cpp
-@@ -242,7 +242,7 @@ EnergyOutput::EnergyOutput(ener_file*               fp_ene,
-     bEner_[F_DISPCORR]   = (ir->eDispCorr != edispcNO);
-     bEner_[F_DISRESVIOL] = (gmx_mtop_ftype_count(mtop, F_DISRES) > 0);
-     bEner_[F_ORIRESDEV]  = (gmx_mtop_ftype_count(mtop, F_ORIRES) > 0);
--    bEner_[F_COM_PULL]   = ((ir->bPull && pull_have_potential(*pull_work)) || ir->bRot);
-+    bEner_[F_COM_PULL]   = ((ir->bPull && pull_have_potential(*pull_work)) || ir->bRot || ir->bColvars);
-
-     MdModulesEnergyOutputToDensityFittingRequestChecker mdModulesAddOutputToDensityFittingFieldRequest;
-     mdModulesNotifier.simulationSetupNotifications_.notify(&mdModulesAddOutputToDensityFittingFieldRequest);
-diff --git a/src/gromacs/mdlib/mdoutf.cpp b/src/gromacs/mdlib/mdoutf.cpp
-index 7e06e4fc9e..38f5604ebd 100644
---- a/src/gromacs/mdlib/mdoutf.cpp
-+++ b/src/gromacs/mdlib/mdoutf.cpp
-@@ -64,6 +64,7 @@
- #include "gromacs/mdtypes/observableshistory.h"
- #include "gromacs/mdtypes/state.h"
- #include "gromacs/mdtypes/swaphistory.h"
-+#include "gromacs/mdtypes/colvarshistory.h"
- #include "gromacs/timing/wallcycle.h"
- #include "gromacs/topology/topology.h"
- #include "gromacs/utility/baseversion.h"
-@@ -357,6 +358,10 @@ static void write_checkpoint(const char*                     fn,
-     swaphistory_t* swaphist    = observablesHistory->swapHistory.get();
-     int            eSwapCoords = (swaphist ? swaphist->eSwapCoords : eswapNO);
-
-+    /* COLVARS */
-+    colvarshistory_t* colvarshist = observablesHistory->colvarsHistory.get();
-+    int               ecolvars    = (colvarshist ? colvarshist->n_atoms : 0);
-+
-     CheckpointHeaderContents headerContents = { 0,
-                                                 { 0 },
-                                                 { 0 },
-@@ -385,6 +390,7 @@ static void write_checkpoint(const char*                     fn,
-                                                 0,
-                                                 nED,
-                                                 eSwapCoords,
-+                                                ecolvars,
-                                                 false };
-     std::strcpy(headerContents.version, gmx_version());
-     std::strcpy(headerContents.fprog, gmx::getProgramContext().fullBinaryPath());
-diff --git a/src/gromacs/mdlib/sim_util.cpp b/src/gromacs/mdlib/sim_util.cpp
-index 2571b0d216..4572e2baea 100644
---- a/src/gromacs/mdlib/sim_util.cpp
-+++ b/src/gromacs/mdlib/sim_util.cpp
-@@ -123,6 +123,8 @@
- #include "gromacs/utility/strconvert.h"
- #include "gromacs/utility/sysinfo.h"
-
-+#include "colvarproxy_gromacs.h"
-+
- #include "gpuforcereduction.h"
-
- using gmx::ArrayRef;
-@@ -616,6 +618,16 @@ static void computeSpecialForces(FILE*                          fplog,
-      */
-     if (stepWork.computeForces)
-     {
-+
-+        /* COLVARS */
-+        /* Colvars Module needs some updated data - just PBC & step number - before calling its ForceProvider */
-+        if (inputrec->bColvars)
-+        {
-+            t_pbc pbc;
-+            set_pbc(&pbc, inputrec->pbcType, box);
-+            inputrec->colvars_proxy->update_data(cr, step, pbc, box, didNeighborSearch);
-+        }
-+
-         gmx::ForceProviderInput  forceProviderInput(x, *mdatoms, t, box, *cr);
-         gmx::ForceProviderOutput forceProviderOutput(forceWithVirialMtsLevel0, enerd);
-
-diff --git a/src/gromacs/mdrun/legacymdrunoptions.h b/src/gromacs/mdrun/legacymdrunoptions.h
-index 474f6f0396..bb94199a30 100644
---- a/src/gromacs/mdrun/legacymdrunoptions.h
-+++ b/src/gromacs/mdrun/legacymdrunoptions.h
-@@ -127,7 +127,9 @@ public:
-                                           { efTOP, "-mp", "membed", ffOPTRD },
-                                           { efNDX, "-mn", "membed", ffOPTRD },
-                                           { efXVG, "-if", "imdforces", ffOPTWR },
--                                          { efXVG, "-swap", "swapions", ffOPTWR } } };
-+                                          { efXVG, "-swap", "swapions", ffOPTWR },
-+                                          { efDAT, "-colvars",  "colvars",   ffOPTRDMULT },     /* COLVARS */
-+                                          { efDAT, "-colvars_restart", "colvars",  ffOPTRD },   /* COLVARS */}};
-
-     //! Print a warning if any force is larger than this (in kJ/mol nm).
-     real pforce = -1;
-diff --git a/src/gromacs/mdrun/replicaexchange.cpp b/src/gromacs/mdrun/replicaexchange.cpp
-index c40161d9ef..490db3f10f 100644
---- a/src/gromacs/mdrun/replicaexchange.cpp
-+++ b/src/gromacs/mdrun/replicaexchange.cpp
-@@ -610,6 +610,7 @@ static void exchange_state(const gmx_multisim_t* ms, int b, t_state* state)
-     exchange_doubles(ms, b, &state->baros_integral, 1);
-     exchange_rvecs(ms, b, state->x.rvec_array(), state->natoms);
-     exchange_rvecs(ms, b, state->v.rvec_array(), state->natoms);
-+    exchange_rvecs(ms, b, state->xa_old_whole_colvars, state->n_colvars_atoms);
- }
-
- static void copy_state_serial(const t_state* src, t_state* dest)
-diff --git a/src/gromacs/mdrun/runner.cpp b/src/gromacs/mdrun/runner.cpp
-index 232d994e1a..8937b83296 100644
---- a/src/gromacs/mdrun/runner.cpp
-+++ b/src/gromacs/mdrun/runner.cpp
-@@ -125,6 +125,7 @@
- #include "gromacs/mdtypes/mdatom.h"
- #include "gromacs/mdtypes/mdrunoptions.h"
- #include "gromacs/mdtypes/observableshistory.h"
-+#include "gromacs/mdtypes/colvarshistory.h"
- #include "gromacs/mdtypes/simulation_workload.h"
- #include "gromacs/mdtypes/state.h"
- #include "gromacs/mdtypes/state_propagator_data_gpu.h"
-@@ -167,6 +168,8 @@
- #include "gromacs/utility/smalloc.h"
- #include "gromacs/utility/stringutil.h"
-
-+#include "colvarproxy_gromacs.h"
-+
- #include "isimulator.h"
- #include "membedholder.h"
- #include "replicaexchange.h"
-@@ -1691,6 +1694,51 @@ int Mdrunner::mdrunner()
-                                MASTER(cr) ? globalState->x.rvec_array() : nullptr, filenames.size(),
-                                filenames.data(), oenv, mdrunOptions.imdOptions, startingBehavior);
-
-+        /* COLVARS */
-+        if (opt2bSet("-colvars",filenames.size(), filenames.data()))
-+        {
-+
-+            gmx::ArrayRef<const std::string> filenames_colvars;
-+            std::string filename_restart;
-+            std::string prefix;
-+
-+            inputrec->bColvars = TRUE;
-+
-+            /* Retrieve filenames */
-+            filenames_colvars = opt2fns("-colvars", filenames.size(), filenames.data());
-+            if (opt2bSet("-colvars_restart",filenames.size(), filenames.data()))
-+            {
-+                filename_restart = opt2fn("-colvars_restart",filenames.size(), filenames.data());
-+            }
-+
-+            /* Determine the prefix for the colvars output files, based on the logfile name. */
-+            std::string logfile = ftp2fn(efLOG, filenames.size(), filenames.data());
-+            /* 4 = ".log".length() */
-+            if(logfile.length() > 4)
-+            {
-+                prefix = logfile.substr(0,logfile.length()-4);
-+            }
-+
-+            inputrec->colvars_proxy =  new colvarproxy_gromacs();
-+            inputrec->colvars_proxy->init(inputrec.get(),inputrec->init_step,&mtop, &observablesHistory, prefix, filenames_colvars,filename_restart, cr, MASTER(cr) ? globalState->x.rvec_array() : nullptr,
-+                                          MASTER(cr) ? &globalState->xa_old_whole_colvars : nullptr, MASTER(cr) ? &globalState->n_colvars_atoms : nullptr);
-+            fr->forceProviders->addForceProvider(inputrec->colvars_proxy);
-+        }
-+        else
-+        {
-+            inputrec->bColvars = FALSE;
-+            if (opt2bSet("-colvars_restart",filenames.size(), filenames.data()))
-+            {
-+                gmx_fatal(FARGS, "-colvars_restart can only be used together with the -colvars option.");
-+            }
-+            if(observablesHistory.colvarsHistory) {
-+                gmx_fatal(FARGS,
-+                  "The checkpoint is from a run with colvars, "
-+                  "but the current run did not specify the -colvars option. "
-+                  "Either specify the -colvars option to mdrun, or do not use this checkpoint file.");
-+            }
-+        }
-+
-         if (DOMAINDECOMP(cr))
-         {
-             GMX_RELEASE_ASSERT(fr, "fr was NULL while cr->duty was DUTY_PP");
-@@ -1839,6 +1887,16 @@ int Mdrunner::mdrunner()
-     }
-     releaseDevice(deviceInfo);
-
-+    /* COLVARS */
-+    if (inputrec->bColvars)
-+    {
-+        GMX_RELEASE_ASSERT(inputrec->colvars_proxy, "inputrec->colvars_proxy was NULL while colvars module was enabled.");
-+
-+        inputrec->colvars_proxy->finish(cr);
-+        delete inputrec->colvars_proxy;
-+        inputrec->colvars_proxy = nullptr;
-+    }
-+
-     /* Does what it says */
-     print_date_and_time(fplog, cr->nodeid, "Finished mdrun", gmx_gettime());
-     walltime_accounting_destroy(walltime_accounting);
-diff --git a/src/gromacs/mdtypes/colvarshistory.h b/src/gromacs/mdtypes/colvarshistory.h
-new file mode 100644
-index 0000000000..6605e6fce2
---- /dev/null
-+++ b/src/gromacs/mdtypes/colvarshistory.h
-@@ -0,0 +1,20 @@
-+#ifndef GMX_MDLIB_COLVARSHISTORY_H
-+#define GMX_MDLIB_COLVARSHISTORY_H
-+
-+#include "gromacs/math/vectypes.h"
-+#include "gromacs/utility/basedefinitions.h"
-+
-+/* Helper structure to be able to make colvars group(s) whole
-+ *
-+ * To also make colvars group(s) whole, we save the last whole configuration
-+ * of the atoms in the checkpoint file.
-+ */
-+typedef struct colvarshistory_t
-+{
-+    gmx_bool         bFromCpt;     // Did we start from a checkpoint file?
-+    int              n_atoms; // Number of colvars atoms
-+    rvec*            xa_old_whole; // Last known whole positions of the colvars atoms
-+    rvec*            xa_old_whole_p; // Pointer to these positions
-+} colvarshistory_t;
-+
-+#endif
-diff --git a/src/gromacs/mdtypes/inputrec.h b/src/gromacs/mdtypes/inputrec.h
-index 6e4ee727ab..042acdc01b 100644
---- a/src/gromacs/mdtypes/inputrec.h
-+++ b/src/gromacs/mdtypes/inputrec.h
-@@ -55,6 +55,8 @@ struct gmx_enfrot;
- struct gmx_enfrotgrp;
- struct pull_params_t;
-
-+class colvarproxy_gromacs;
-+
- namespace gmx
- {
- class Awh;
-@@ -570,6 +572,10 @@ struct t_inputrec // NOLINT (clang-analyzer-optin.performance.Padding)
-
-     //! KVT for storing simulation parameters that are not part of the mdp file.
-     std::unique_ptr<gmx::KeyValueTreeObject> internalParameters;
-+
-+    /* COLVARS */
-+    gmx_bool                bColvars = false;       /* Do we do colvars calculations ? */
-+    colvarproxy_gromacs     *colvars_proxy = nullptr; /* The object for the colvars calculations */
- };
-
- int ir_optimal_nstcalcenergy(const t_inputrec* ir);
-diff --git a/src/gromacs/mdtypes/observableshistory.cpp b/src/gromacs/mdtypes/observableshistory.cpp
-index 0b5983a59c..57d851645a 100644
---- a/src/gromacs/mdtypes/observableshistory.cpp
-+++ b/src/gromacs/mdtypes/observableshistory.cpp
-@@ -41,6 +41,7 @@
- #include "gromacs/mdtypes/energyhistory.h"
- #include "gromacs/mdtypes/pullhistory.h"
- #include "gromacs/mdtypes/swaphistory.h"
-+#include "gromacs/mdtypes/colvarshistory.h"
-
- ObservablesHistory::ObservablesHistory()  = default;
- ObservablesHistory::~ObservablesHistory() = default;
-diff --git a/src/gromacs/mdtypes/observableshistory.h b/src/gromacs/mdtypes/observableshistory.h
-index d2ba1d820f..a5747139d7 100644
---- a/src/gromacs/mdtypes/observableshistory.h
-+++ b/src/gromacs/mdtypes/observableshistory.h
-@@ -59,6 +59,7 @@ class energyhistory_t;
- class PullHistory;
- struct edsamhistory_t;
- struct swaphistory_t;
-+struct colvarshistory_t;
-
- /*! \libinternal \brief Observables history, for writing/reading to/from checkpoint file
-  */
-@@ -76,6 +77,9 @@ struct ObservablesHistory
-     //! Ion/water position swapping history
-     std::unique_ptr<swaphistory_t> swapHistory;
-
-+    //! Colvars
-+    std::unique_ptr<colvarshistory_t> colvarsHistory;
-+
-     ObservablesHistory();
-
-     ~ObservablesHistory();
-diff --git a/src/gromacs/mdtypes/state.cpp b/src/gromacs/mdtypes/state.cpp
-index 0f36009513..b42ba3caf7 100644
---- a/src/gromacs/mdtypes/state.cpp
-+++ b/src/gromacs/mdtypes/state.cpp
-@@ -302,7 +302,9 @@ t_state::t_state() :
-     dfhist(nullptr),
-     awhHistory(nullptr),
-     ddp_count(0),
--    ddp_count_cg_gl(0)
-+    ddp_count_cg_gl(0),
-+    xa_old_whole_colvars(nullptr),
-+    n_colvars_atoms(0)
-
- {
-     // It would be nicer to initialize these with {} or {{0}} in the
-diff --git a/src/gromacs/mdtypes/state.h b/src/gromacs/mdtypes/state.h
-index e38f3f7dbc..06a1cd8484 100644
---- a/src/gromacs/mdtypes/state.h
-+++ b/src/gromacs/mdtypes/state.h
-@@ -269,6 +269,9 @@ public:
-     std::vector<int> cg_gl;           //!< The global cg number of the local cgs
-
-     std::vector<double> pull_com_prev_step; //!< The COM of the previous step of each pull group
-+
-+    int      n_colvars_atoms; //!< number of colvars atoms
-+    rvec*    xa_old_whole_colvars; //!< last whole positions of colvars atoms
- };
-
- #ifndef DOXYGEN
-diff --git a/src/programs/mdrun/tests/refdata/MdrunTest_WritesHelp.xml b/src/programs/mdrun/tests/refdata/MdrunTest_WritesHelp.xml
-index c2973bb1af..cb4d1da254 100644
---- a/src/programs/mdrun/tests/refdata/MdrunTest_WritesHelp.xml
-+++ b/src/programs/mdrun/tests/refdata/MdrunTest_WritesHelp.xml
-@@ -6,7 +6,8 @@
- gmx [-s [&lt;.tpr&gt;]] [-cpi [&lt;.cpt&gt;]] [-table [&lt;.xvg&gt;]] [-tablep [&lt;.xvg&gt;]]
-     [-tableb [&lt;.xvg&gt; [...]]] [-rerun [&lt;.xtc/.trr/...&gt;]] [-ei [&lt;.edi&gt;]]
-     [-multidir [&lt;dir&gt; [...]]] [-awh [&lt;.xvg&gt;]] [-membed [&lt;.dat&gt;]]
--    [-mp [&lt;.top&gt;]] [-mn [&lt;.ndx&gt;]] [-o [&lt;.trr/.cpt/...&gt;]] [-x [&lt;.xtc/.tng&gt;]]
-+    [-mp [&lt;.top&gt;]] [-mn [&lt;.ndx&gt;]] [-colvars [&lt;.dat&gt; [...]]]
-+    [-colvars_restart [&lt;.dat&gt;]] [-o [&lt;.trr/.cpt/...&gt;]] [-x [&lt;.xtc/.tng&gt;]]
-     [-cpo [&lt;.cpt&gt;]] [-c [&lt;.gro/.g96/...&gt;]] [-e [&lt;.edr&gt;]] [-g [&lt;.log&gt;]]
-     [-dhdl [&lt;.xvg&gt;]] [-field [&lt;.xvg&gt;]] [-tpi [&lt;.xvg&gt;]] [-tpid [&lt;.xvg&gt;]]
-     [-eo [&lt;.xvg&gt;]] [-px [&lt;.xvg&gt;]] [-pf [&lt;.xvg&gt;]] [-ro [&lt;.xvg&gt;]]
-@@ -163,6 +164,10 @@ Options to specify input files:
-            Topology file
-  -mn     [&lt;.ndx&gt;]           (membed.ndx)     (Opt.)
-            Index file
-+ -colvars [&lt;.dat&gt; [...]]    (colvars.dat)    (Opt.)
-+           Generic data file
-+ -colvars_restart [&lt;.dat&gt;]  (colvars.dat)    (Opt.)
-+           Generic data file
-
- Options to specify output files:
diff --git a/gromacs/gromacs-2021.x/colvarproxy_gromacs.cpp b/gromacs/gromacs-2021.x/colvarproxy_gromacs.cpp
deleted file mode 100644
index 0dfaac12a..000000000
--- a/gromacs/gromacs-2021.x/colvarproxy_gromacs.cpp
+++ /dev/null
@@ -1,580 +0,0 @@
-/// -*- c++ -*-
-
-#include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cerrno>
-
-
-#include "gromacs/math/units.h"
-#include "gromacs/mdtypes/inputrec.h"
-#include "gromacs/mdtypes/forceoutput.h"
-#include "gromacs/mdtypes/enerdata.h"
-#include "gromacs/pbcutil/pbc.h"
-#include "gromacs/utility/fatalerror.h"
-#include "gromacs/utility/futil.h"
-#include "gromacs/mdtypes/commrec.h"
-#include "gromacs/domdec/domdec_struct.h"
-#include "gromacs/gmxlib/network.h"
-#include "gromacs/domdec/ga2la.h"
-#include "gromacs/mdtypes/colvarshistory.h"
-#include "gromacs/topology/ifunc.h"
-#include "gromacs/topology/mtop_util.h"
-#include "gromacs/mdlib/broadcaststructs.h"
-
-
-#include "colvarproxy_gromacs.h"
-
-
-//************************************************************
-// colvarproxy_gromacs
-colvarproxy_gromacs::colvarproxy_gromacs() : colvarproxy() {}
-
-// Colvars Initialization
-void colvarproxy_gromacs::init(t_inputrec *ir, int64_t step,gmx_mtop_t *mtop,
-                               ObservablesHistory* oh,
-                               const std::string &prefix,
-                               gmx::ArrayRef<const std::string> filenames_config,
-                               const std::string &filename_restart,
-                               const t_commrec *cr,
-                               const rvec x[],
-                               rvec **xa_old_whole_colvars_state_p,
-                               int *n_colvars_atoms_state_p) {
-
-
-  // Initialize colvars.
-  first_timestep = true;
-  restart_frequency_s = 0;
-
-  // User-scripted forces are not available in GROMACS
-  have_scripts = false;
-
-  angstrom_value_ = 0.1;
-
-  boltzmann_ = BOLTZ;
-
-  // Get the thermostat temperature.
-  // NOTE: Considers only the first temperature coupling group!
-  set_target_temperature(ir->opts.ref_t[0]);
-
-  // GROMACS random number generation.
-  // Seed with the mdp parameter ld_seed, the Langevin dynamics seed.
-  rng.seed(ir->ld_seed);
-
-  /// Handle input filenames and prefix/suffix for colvars files.
-  ///
-  /// filename_config is the colvars configuration file collected from "-colvars" option.
-  /// The output prefix will be the prefix of Gromacs log filename.
-  /// or "output" otherwise.
-  ///
-  /// For restart, 'filename_restart' is the colvars input file for restart,
-  /// set by the "-cv_restart" option. It will be NULL otherwise.
-  ///
-
-  if(!prefix.empty())
-  {
-    output_prefix_str = prefix;
-  }
-  else {
-    output_prefix_str = "output";
-  }
-
-  restart_output_prefix_str = prefix + ".restart";
-
-  colvars_restart = false;
-
-  if(!filename_restart.empty())
-  {
-    colvars_restart = true;
-    input_prefix_str = filename_restart;
-    // Don't strip the input_prefix_str because colvarmodule.cpp doesn't know that restart file from GROMACS needs the .dat extension.
-  }
-
-  // Retrieve masses and charges from input file
-  updated_masses_ = updated_charges_ = true;
-
-  // Get GROMACS timestep (picosecond to femtosecond)
-  set_integration_timestep(ir->delta_t * 1000.0);
-  // Retrieve the topology of all atoms
-  gmx_atoms = gmx_mtop_global_atoms(mtop);
-
-  // Read configuration file and set up the proxy only on the master node.
-  if (MASTER(cr))
-  {
-
-    // initiate module: this object will be the communication proxy
-    // colvarmodule pointer is only defined on the Master due to the static pointer to colvarproxy.
-    colvars = new colvarmodule(this);
-
-    version_int = get_version_from_string(COLVARPROXY_VERSION);
-
-    colvars->cite_feature("GROMACS engine");
-    colvars->cite_feature("Colvars-GROMACS interface");
-
-    if (cvm::debug()) {
-      log("Initializing the colvars proxy object.\n");
-    }
-
-    cvm::log("Using GROMACS interface, version "+
-      cvm::to_str(COLVARPROXY_VERSION)+".\n");
-
-    auto i = filenames_config.begin();
-    for(; i != filenames_config.end(); ++i) {
-        add_config("configfile", i->c_str());
-    }
-
-    colvarproxy::parse_module_config();
-    colvars->update_engine_parameters();
-    colvars->setup_input();
-
-    // Citation Reporter
-    cvm::log(std::string("\n")+colvars->feature_report(0)+std::string("\n"));
-
-    colvars->setup_output();
-
-    if (step != 0) {
-      cvm::log("Initializing step number to "+cvm::to_str(step)+".\n");
-    }
-
-    colvars->it = colvars->it_restart = step;
-
-
-  } // end master
-
-
-  // MPI initialisation
-
-  // Initialise attributs for the MPI communication
-  if(MASTER(cr)) {
-    // Retrieve the number of colvar atoms
-    n_colvars_atoms = atoms_ids.size();
-    // Copy their global indices
-    ind = atoms_ids.data(); // This has to be updated if the vector is reallocated
-  }
-
-
-  if(PAR(cr)) {
-    // Let the other nodes know the number of colvar atoms.
-    block_bc(cr->mpi_comm_mygroup, n_colvars_atoms);
-
-    // Initialise atoms_new_colvar_forces on non-master nodes
-    if(!MASTER(cr)) {
-      atoms_new_colvar_forces.reserve(n_colvars_atoms);
-    }
-  }
-
-  snew(x_colvars_unwrapped,         n_colvars_atoms);
-  snew(xa_ind,       n_colvars_atoms);
-  snew(xa_shifts,    n_colvars_atoms);
-  snew(xa_eshifts,   n_colvars_atoms);
-  snew(xa_old_whole, n_colvars_atoms);
-  snew(f_colvars,    n_colvars_atoms);
-
-  // Prepare data
-
-  // Manage restart with .cpt
-  if (MASTER(cr))
-  {
-      /* colvarsHistory is the struct holding the data saved in the cpt
-
-       If we dont start with from a .cpt, prepare the colvarsHistory struct for proper .cpt writing,
-       If we did start from .cpt, we copy over the last whole structures from .cpt,
-       In any case, for subsequent checkpoint writing, we set the pointers (xa_old_whole_p) in
-       the xa_old_whole arrays, which contain the correct PBC representation of
-       colvars atoms at the last time step.
-      */
-
-      if (oh->colvarsHistory == nullptr)
-      {
-          oh->colvarsHistory = std::make_unique<colvarshistory_t>(colvarshistory_t{});
-      }
-      colvarshistory_t *colvarshist = oh->colvarsHistory.get();
-
-
-      snew(colvarshist->xa_old_whole_p, n_colvars_atoms);
-
-      /* We always need the last whole positions such that
-      * in the next time step we can make the colvars atoms whole again in PBC */
-      if (colvarshist->bFromCpt)
-      {
-          for (int i = 0; i < n_colvars_atoms; i++)
-            {
-                copy_rvec(colvarshist->xa_old_whole[i], xa_old_whole[i]);
-            }
-      }
-      else
-      {
-          colvarshist->n_atoms = n_colvars_atoms;
-          for (int i = 0; i < n_colvars_atoms; i++)
-          {
-              int ii = ind[i];
-              copy_rvec(x[ii], xa_old_whole[i]);
-          }
-      }
-
-      /* For subsequent checkpoint writing, set the pointers (xa_old_whole_p) to the xa_old_whole
-      * arrays that get updated at every NS step */
-      colvarshist->xa_old_whole_p = xa_old_whole;
-      //Initialize number of colvars atoms from the global state
-      *n_colvars_atoms_state_p = n_colvars_atoms;
-      // Point the shifts array from the  global state to the local shifts array
-      *xa_old_whole_colvars_state_p = xa_old_whole;
-  }
-
-
-  // Communicate initial coordinates and global indices to all processes
-  if (PAR(cr))
-  {
-    nblock_bc(cr->mpi_comm_mygroup, n_colvars_atoms, xa_old_whole);
-    snew_bc(MASTER(cr), ind, n_colvars_atoms);
-    nblock_bc(cr->mpi_comm_mygroup, n_colvars_atoms, ind);
-  }
-
-  // Serial Run
-  if (!PAR(cr))
-  {
-    nat_loc = n_colvars_atoms;
-    nalloc_loc = n_colvars_atoms;
-    ind_loc = ind;
-
-    // xa_ind[i] needs to be set to i for serial runs
-    for (int i = 0; i < n_colvars_atoms; i++)
-    {
-        xa_ind[i] = i;
-    }
-  }
-
-  if (MASTER(cr) && cvm::debug()) {
-    cvm::log ("atoms_ids = "+cvm::to_str (atoms_ids)+"\n");
-    cvm::log ("atoms_refcount = "+cvm::to_str (atoms_refcount)+"\n");
-    cvm::log ("positions = "+cvm::to_str (atoms_positions)+"\n");
-    cvm::log ("atoms_new_colvar_forces = "+cvm::to_str (atoms_new_colvar_forces)+"\n");
-    cvm::log (cvm::line_marker);
-    log("done initializing the colvars proxy object.\n");
-  }
-
-
-} // End colvars initialization.
-
-
-colvarproxy_gromacs::~colvarproxy_gromacs()
-{}
-
-void colvarproxy_gromacs::finish(const t_commrec *cr)
-{
-  if(MASTER(cr)) {
-    colvars->write_restart_file(output_prefix_str+".colvars.state");
-    colvars->write_output_files();
-  }
-}
-
-cvm::real colvarproxy_gromacs::rand_gaussian()
-{
-  return  normal_distribution(rng);
-}
-
-size_t colvarproxy_gromacs::restart_frequency()
-{
-  return restart_frequency_s;
-}
-
-// **************** PERIODIC BOUNDARY CONDITIONS ****************
-//  Get the PBC-aware distance vector between two positions
-cvm::rvector colvarproxy_gromacs::position_distance (cvm::atom_pos const &pos1,
-                                                     cvm::atom_pos const &pos2) const
-{
-  rvec r1, r2, dr;
-  r1[0] = pos1.x;
-  r1[1] = pos1.y;
-  r1[2] = pos1.z;
-  r2[0] = pos2.x;
-  r2[1] = pos2.y;
-  r2[2] = pos2.z;
-
-  pbc_dx(&gmx_pbc, r2, r1, dr);
-  return cvm::atom_pos( dr[0], dr[1], dr[2] );
-}
-
-
-void colvarproxy_gromacs::log (std::string const &message)
-{
-  std::istringstream is(message);
-  std::string line;
-  while (std::getline(is, line))
-    // Gromacs prints messages on the stderr FILE
-    fprintf(stderr, "colvars: %s\n", line.c_str());
-}
-
-void colvarproxy_gromacs::error (std::string const &message)
-{
-  // In GROMACS, all errors are fatal.
-  fatal_error (message);
-}
-
-void colvarproxy_gromacs::fatal_error (std::string const &message)
-{
-  log(message);
-  if (!cvm::debug())
-    log("If this error message is unclear, "
-	"try recompiling with -DCOLVARS_DEBUG.\n");
-  gmx_fatal(FARGS,"Error in collective variables module.\n");
-}
-
-void colvarproxy_gromacs::exit (std::string const gmx_unused &message)
-{
-  gmx_fatal(FARGS,"SUCCESS: %s\n", message.c_str());
-}
-
-int colvarproxy_gromacs::load_atoms (char const gmx_unused *filename, std::vector<cvm::atom> gmx_unused &atoms,
-                                     std::string const gmx_unused &pdb_field, double const gmx_unused pdb_field_value)
-{
-  cvm::error("Selecting collective variable atoms "
-		   "from a PDB file is currently not supported.\n");
-  return COLVARS_NOT_IMPLEMENTED;
-}
-
-int colvarproxy_gromacs::load_coords (char const gmx_unused *filename, std::vector<cvm::atom_pos> gmx_unused &pos,
-                                      const std::vector<int> gmx_unused &indices, std::string const gmx_unused &pdb_field_str,
-                                      double const gmx_unused pdb_field_value)
-{
-  cvm::error("Loading atoms coordinates from a PDB or GRO file is currently not supported."
-             "Please use an XYZ file.\n");
-  return COLVARS_NOT_IMPLEMENTED;
-}
-
-int colvarproxy_gromacs::set_unit_system(std::string const &units_in, bool /*colvars_defined*/)
-{
-  if (units_in != "gromacs") {
-    cvm::error("Specified unit system \"" + units_in + "\" is unsupported in Gromacs. Supported units are \"gromacs\" (nm, kJ/mol).\n");
-    return COLVARS_ERROR;
-  }
-  return COLVARS_OK;
-}
-
-int colvarproxy_gromacs::backup_file (char const *filename)
-{
-  // Incremental gromacs backup system will be use only for those file
-  if (std::string(filename).rfind(std::string(".colvars.traj")) != std::string::npos) {
-
-    // GROMACS function
-    make_backup(filename);
-
-  // Otherwise, just keep one backup.
-  } else {
-
-    //Handle filename of the backup file
-    const char *extension = ".old";
-    char *backup = new char[strlen(filename)+strlen(extension)+1];
-    strcpy(backup, filename);
-    strcat(backup, extension);
-
-    gmx_file_copy(filename, backup, FALSE);
-
-    delete [] backup;
-
-  }
-  return COLVARS_OK;
-}
-
-
-void colvarproxy_gromacs::update_data(const t_commrec *cr, int64_t const step, t_pbc const &pbc, const matrix box, bool bNS)
-{
-
-  if (MASTER(cr)) {
-
-    if(cvm::debug()) {
-      cvm::log(cvm::line_marker);
-      cvm::log("colvarproxy_gromacs, step no. "+cvm::to_str(colvars->it)+"\n"+
-              "Updating internal data.\n");
-    }
-
-    // step update on master only due to the call of colvars pointer.
-    if (first_timestep) {
-      first_timestep = false;
-    } else {
-      if ( step - previous_gmx_step == 1 )
-        colvars->it++;
-      // Other cases?
-    }
-  } // end master
-
-  gmx_pbc = pbc;
-  gmx_box = box;
-  gmx_bNS = bNS;
-
-  previous_gmx_step = step;
-
-  // Prepare data for MPI communication
-  if(PAR(cr) && bNS) {
-    dd_make_local_group_indices(cr->dd->ga2la, n_colvars_atoms, ind, &nat_loc, &ind_loc, &nalloc_loc, xa_ind);
-  }
-}
-
-
-void colvarproxy_gromacs::calculateForces(
-                    const gmx::ForceProviderInput &forceProviderInput,
-                    gmx::ForceProviderOutput      *forceProviderOutput)
-{
-
-  const t_commrec *cr           = &(forceProviderInput.cr_);
-  // Local atom coords
-  const gmx::ArrayRef<const gmx::RVec> x  = forceProviderInput.x_;
-  // Local atom coords (coerced into into old gmx type)
-  const rvec *x_pointer          = &(x.data()->as_vec());
-
-
-  // Eventually there needs to be an interface to update local data upon neighbor search
-  // We could check if by chance all atoms are in one node, and skip communication
-  communicate_group_positions(cr, x_colvars_unwrapped, xa_shifts, xa_eshifts,
-                              gmx_bNS, x_pointer, n_colvars_atoms, nat_loc,
-                              ind_loc, xa_ind, xa_old_whole, gmx_box);
-
-  // Communicate_group_positions takes care of removing shifts (unwrapping)
-  // in single node jobs, communicate_group_positions() is efficient and adds no overhead
-
-  if (MASTER(cr))
-  {
-    // On non-master nodes, jump directly to applying the forces
-
-    // Zero the forces on the atoms, so that they can be accumulated by the colvars.
-    for (size_t i = 0; i < atoms_new_colvar_forces.size(); i++) {
-      atoms_new_colvar_forces[i].x = atoms_new_colvar_forces[i].y = atoms_new_colvar_forces[i].z = 0.0;
-    }
-
-    // Get the atom positions from the Gromacs array.
-    for (size_t i = 0; i < atoms_ids.size(); i++) {
-      atoms_positions[i] = cvm::rvector(x_colvars_unwrapped[i][0], x_colvars_unwrapped[i][1], x_colvars_unwrapped[i][2]);
-    }
-
-    bias_energy = 0.0;
-    // Call the collective variable module to fill atoms_new_colvar_forces
-    if (colvars->calc() != COLVARS_OK) {
-      cvm::error("Error calling colvars->calc()\n");
-    }
-
-    // Copy the forces to C array for broadcasting
-    for (int i = 0; i < n_colvars_atoms; i++)
-    {
-      f_colvars[i][0] = atoms_new_colvar_forces[i].x;
-      f_colvars[i][1] = atoms_new_colvar_forces[i].y;
-      f_colvars[i][2] = atoms_new_colvar_forces[i].z;
-    }
-
-    forceProviderOutput->enerd_.term[F_COM_PULL] += bias_energy;
-  } // master node
-
-  //Broadcast the forces to all the nodes
-  if (PAR(cr))
-  {
-    nblock_bc(cr->mpi_comm_mygroup, n_colvars_atoms, f_colvars);
-  }
-
-  const gmx::ArrayRef<gmx::RVec> &f_out = forceProviderOutput->forceWithVirial_.force_;
-  matrix local_colvars_virial = { { 0 } };
-  const bool computeVirial = forceProviderOutput->forceWithVirial_.computeVirial_;
-
-  // Pass the applied forces back to GROMACS
-  for (int i = 0; i < n_colvars_atoms; i++)
-  {
-    int i_global = ind[i];
-
-    // check if this is a local atom and find out locndx
-    if (PAR(cr)) {
-      const int *locndx = cr->dd->ga2la->findHome(i_global);
-      if (locndx) {
-        f_out[*locndx] += f_colvars[i];
-        if (computeVirial) {
-          add_virial_term(local_colvars_virial, f_colvars[i], x_colvars_unwrapped[i]);
-        }
-      }
-      // Do nothing if atom is not local
-    } else { // Non MPI-parallel
-      f_out[i_global] += f_colvars[i];
-      if (computeVirial) {
-        add_virial_term(local_colvars_virial, f_colvars[i], x_colvars_unwrapped[i]);
-      }
-    }
-  }
-
-  if (computeVirial) {
-    forceProviderOutput->forceWithVirial_.addVirialContribution(local_colvars_virial);
-  }
-  return;
-}
-
-
-void colvarproxy_gromacs::add_virial_term(matrix vir, rvec const f, gmx::RVec const x)
-{
-  for (int j = 0; j < DIM; j++) {
-    for (int m = 0; m < DIM; m++) {
-      vir[j][m] -= 0.5 * f[j] * x[m];
-    }
-  }
-}
-
-
-// Pass restraint energy value for current timestep to MD engine
-void colvarproxy_gromacs::add_energy (cvm::real energy)
-{
-  bias_energy += energy;
-}
-
-// **************** ATOMS ****************
-
-int colvarproxy_gromacs::check_atom_id(int atom_number)
-{
-  // GROMACS uses zero-based arrays.
-  int const aid = (atom_number-1);
-
-  if (cvm::debug())
-    log("Adding atom "+cvm::to_str(atom_number)+
-        " for collective variables calculation.\n");
-
-  if ( (aid < 0) || (aid >= gmx_atoms.nr) ) {
-    cvm::error("Error: invalid atom number specified, "+
-               cvm::to_str(atom_number)+"\n", COLVARS_INPUT_ERROR);
-    return COLVARS_INPUT_ERROR;
-  }
-
-  return aid;
-}
-
-
-int colvarproxy_gromacs::init_atom(int atom_number)
-{
-  // GROMACS uses zero-based arrays.
-  int aid = atom_number-1;
-
-  for (size_t i = 0; i < atoms_ids.size(); i++) {
-    if (atoms_ids[i] == aid) {
-      // this atom id was already recorded
-      atoms_refcount[i] += 1;
-      return i;
-    }
-  }
-
-  aid = check_atom_id(atom_number);
-
-  if(aid < 0) {
-    return COLVARS_INPUT_ERROR;
-  }
-
-  int const index = add_atom_slot(aid);
-  update_atom_properties(index);
-  return index;
-}
-
-void colvarproxy_gromacs::update_atom_properties(int index)
-{
-
-  // update mass
-  double const mass = gmx_atoms.atom[atoms_ids[index]].m;
-  if (mass <= 0.001) {
-    this->log("Warning: near-zero mass for atom "+
-              cvm::to_str(atoms_ids[index]+1)+
-              "; expect unstable dynamics if you apply forces to it.\n");
-  }
-  atoms_masses[index] = mass;
-  // update charge
-  atoms_charges[index] = gmx_atoms.atom[atoms_ids[index]].q;
-}
diff --git a/gromacs/gromacs-2021.x/colvarproxy_gromacs.h b/gromacs/gromacs-2021.x/colvarproxy_gromacs.h
deleted file mode 100644
index 186dd0fa3..000000000
--- a/gromacs/gromacs-2021.x/colvarproxy_gromacs.h
+++ /dev/null
@@ -1,144 +0,0 @@
-/// -*- c++ -*-
-/* Based on Jeff Comer's old code */
-#ifndef GMX_COLVARS_COLVARPROXY_GROMACS_H
-#define GMX_COLVARS_COLVARPROXY_GROMACS_H
-
-#include "colvarmodule.h"
-#include "colvaratoms.h"
-#include "colvarproxy.h"
-#include "gromacs/random/tabulatednormaldistribution.h"
-#include "gromacs/random/threefry.h"
-#include "gromacs/mdtypes/forceoutput.h"
-#include "gromacs/mdlib/groupcoord.h"
-#include "gromacs/mdtypes/iforceprovider.h"
-#include "gromacs/mdtypes/observableshistory.h"
-#include "gromacs/topology/atoms.h"
-#include "colvarproxy_gromacs_version.h"
-
-/// \brief Communication between colvars and Gromacs (implementation of
-/// \link colvarproxy \endlink)
-class colvarproxy_gromacs : public colvarproxy, public gmx::IForceProvider {
-public:
-  // GROMACS structures.
-  //PBC struct
-  t_pbc gmx_pbc;
-  //Box
-  const real (*gmx_box)[3];
-  //
-  t_atoms gmx_atoms;
-protected:
-  bool first_timestep;
-
-  bool colvars_restart;
-  std::string config_file;
-  size_t restart_frequency_s;
-  int64_t previous_gmx_step;
-  double bias_energy;
-
-  bool gmx_bNS; // Is this a neighbor-search step? Eventually will become unnecessary
-
-  // GROMACS random number generation.
-  gmx::DefaultRandomEngine           rng;   // gromacs random number generator
-  gmx::TabulatedNormalDistribution<> normal_distribution;
-
-
-  // Node-local bookkepping data
-  //! Total number of Colvars atoms
-  int        n_colvars_atoms = 0;
-  //! Part of the atoms that are local.
-  int        nat_loc = 0;
-  //! Global indices of the Colvars atoms.
-  int       *ind = nullptr;
-  //! Local indices of the Colvars atoms.
-  int       *ind_loc = nullptr;
-  //! Allocation size for ind_loc.
-  int        nalloc_loc = 0;
-  //! Unwrapped positions for all Colvars atoms, communicated to all nodes.
-  rvec      *x_colvars_unwrapped = nullptr;
-  //! Shifts for all Colvars atoms, to make molecule(s) whole.
-  ivec      *xa_shifts = nullptr;
-  //! Extra shifts since last DD step.
-  ivec      *xa_eshifts = nullptr;
-  //! Old positions for all Colvars atoms on master.
-  rvec      *xa_old_whole = nullptr;
-  //! Position of each local atom in the collective array.
-  int       *xa_ind = nullptr;
-  //! Bias forces on all Colvars atoms
-  rvec      *f_colvars = nullptr;
-public:
-  friend class cvm::atom;
-  colvarproxy_gromacs();
-  ~colvarproxy_gromacs();
-
-  // Initialize colvars.
-  void init(t_inputrec *gmx_inp, int64_t step, gmx_mtop_t *mtop, ObservablesHistory* oh,
-            const std::string &prefix, gmx::ArrayRef<const std::string> filenames_config,
-            const std::string &filename_restart, const t_commrec *cr,
-            const rvec x[], rvec **xa_old_whole_colvars_state_p, int *n_colvars_atoms_state_p);
-
-  void dd_make_local_atoms(const t_commrec *cr);
-  // Called each step before evaluating the force provider
-  // Should eventually be replaced by the MDmodule interface?
-  void update_data(const t_commrec *cr, int64_t const step, t_pbc const &pbc, const matrix box, bool bNS);
-  /*! \brief
-    * Computes forces.
-    *
-    * \param[in]    forceProviderInput    struct that collects input data for the force providers
-    * \param[in,out] forceProviderOutput   struct that collects output data of the force providers
-    */
-  virtual void calculateForces(const gmx::ForceProviderInput &forceProviderInput,
-                                gmx::ForceProviderOutput      *forceProviderOutput);
-
-  // Compute virial tensor for position r and force f, and add to matrix vir
-  void add_virial_term(matrix vir, rvec const f, gmx::RVec const r);
-
-  void add_energy (cvm::real energy);
-  void finish(const t_commrec *cr);
-
-  // **************** SYSTEM-WIDE PHYSICAL QUANTITIES ****************
-  cvm::real rand_gaussian();
-  // **************** SIMULATION PARAMETERS ****************
-  size_t restart_frequency();
-  std::string restart_output_prefix();
-  std::string output_prefix();
-  // **************** PERIODIC BOUNDARY CONDITIONS ****************
-  cvm::rvector position_distance (cvm::atom_pos const &pos1,
-                                  cvm::atom_pos const &pos2) const;
-
-  // **************** INPUT/OUTPUT ****************
-  /// Print a message to the main log
-  void log (std::string const &message);
-  /// Print a message to the main log and let the rest of the program handle the error
-  void error (std::string const &message);
-  /// Print a message to the main log and exit with error code
-  void fatal_error (std::string const &message);
-  /// Print a message to the main log and exit normally
-  void exit (std::string const &message);
-  /// Request to set the units used internally by Colvars
-  int set_unit_system(std::string const &units_in, bool colvars_defined);
-  int backup_file (char const *filename);
-  /// Read atom identifiers from a file \param filename name of
-  /// the file (usually a PDB) \param atoms array to which atoms read
-  /// from "filename" will be appended \param pdb_field (optiona) if
-  /// "filename" is a PDB file, use this field to determine which are
-  /// the atoms to be set
-  int load_atoms (char const *filename,
-                           std::vector<cvm::atom> &atoms,
-                           std::string const &pdb_field,
-                           double const pdb_field_value = 0.0);
-  /// Load the coordinates for a group of atoms from a file
-  /// (usually a PDB); if "pos" is already allocated, the number of its
-  /// elements must match the number of atoms in "filename"
-  int load_coords (char const *filename,
-                            std::vector<cvm::atom_pos> &pos,
-                            const std::vector<int> &indices,
-                            std::string const &pdb_field,
-                            double const pdb_field_value = 0.0);
-
-  int init_atom(int atom_number);
-
-  int check_atom_id(int atom_number);
-  void update_atom_properties(int index);
-};
-
-#endif
diff --git a/gromacs/gromacs-2022.x.patch b/gromacs/gromacs-2022.x.patch
deleted file mode 100644
index c4cf77ab2..000000000
--- a/gromacs/gromacs-2022.x.patch
+++ /dev/null
@@ -1,521 +0,0 @@
-diff --git a/CMakeLists.txt b/CMakeLists.txt
-index cd748c9..31e3b62 100644
---- a/CMakeLists.txt
-+++ b/CMakeLists.txt
-@@ -588,6 +588,10 @@ include(gmxManageLmfit)
-
- include(gmxManageMuparser)
-
-+include(gmxManageColvars)
-+
-+include(gmxManageLepton)
-+
- ##################################################
- # Process SIMD instruction settings
- ##################################################
-diff --git a/src/gromacs/CMakeLists.txt b/src/gromacs/CMakeLists.txt
-index 99cc804..40fbe29 100644
---- a/src/gromacs/CMakeLists.txt
-+++ b/src/gromacs/CMakeLists.txt
-@@ -139,6 +139,11 @@ if (WIN32)
- endif()
- list(APPEND libgromacs_object_library_dependencies thread_mpi)
-
-+gmx_manage_colvars()
-+gmx_manage_lepton()
-+list(APPEND libgromacs_object_library_dependencies colvars)
-+list(APPEND libgromacs_object_library_dependencies lepton)
-+
- if(GMX_INSTALL_LEGACY_API)
-   install(FILES
- 	  analysisdata.h
-@@ -184,6 +189,8 @@ else()
-     add_library(libgromacs ${LIBGROMACS_SOURCES})
- endif()
-
-+gmx_include_colvars_headers()
-+
- if (TARGET Heffte::Heffte)
-     target_link_libraries(libgromacs PRIVATE Heffte::Heffte)
- endif()
-diff --git a/src/gromacs/applied_forces/CMakeLists.txt b/src/gromacs/applied_forces/CMakeLists.txt
-index 34114cd..b469541 100644
---- a/src/gromacs/applied_forces/CMakeLists.txt
-+++ b/src/gromacs/applied_forces/CMakeLists.txt
-@@ -73,6 +73,7 @@ gmx_add_libgromacs_sources(
- add_subdirectory(awh)
- add_subdirectory(densityfitting)
- add_subdirectory(qmmm)
-+add_subdirectory(colvars)
-
- if (BUILD_TESTING)
-     add_subdirectory(tests)
-diff --git a/src/gromacs/fileio/checkpoint.cpp b/src/gromacs/fileio/checkpoint.cpp
-index f6764a1..279953d 100644
---- a/src/gromacs/fileio/checkpoint.cpp
-+++ b/src/gromacs/fileio/checkpoint.cpp
-@@ -69,6 +69,7 @@
- #include "gromacs/mdtypes/pullhistory.h"
- #include "gromacs/mdtypes/state.h"
- #include "gromacs/mdtypes/swaphistory.h"
-+#include "gromacs/mdtypes/colvarshistory.h"
- #include "gromacs/modularsimulator/modularsimulator.h"
- #include "gromacs/trajectory/trajectoryframe.h"
- #include "gromacs/utility/arrayref.h"
-@@ -1287,6 +1293,14 @@ static void do_cpt_header(XDR* xd, gmx_bool bRead, FILE* list, CheckpointHeaderC
-     {
-         contents->isModularSimulatorCheckpoint = false;
-     }
-+    if (contents->file_version >= CheckPointVersion::Colvars)
-+    {
-+        do_cpt_int_err(xd, "colvars atoms", &contents->ecolvars, list);
-+    }
-+    else
-+    {
-+        contents->ecolvars = 0;
-+    }
- }
-
- static int do_cpt_footer(XDR* xd, CheckPointVersion file_version)
-@@ -2035,6 +2049,36 @@ static int do_cpt_EDstate(XDR* xd, gmx_bool bRead, int nED, edsamhistory_t* EDst
-     return 0;
- }
-
-+/* This function stores the last whole configuration of the colvars atoms in the .cpt file */
-+static int do_cpt_colvars(XDR* xd, gmx_bool bRead, int ecolvars, colvarshistory_t* colvarsstate, FILE* list)
-+{
-+
-+    if (ecolvars == 0)
-+    {
-+        return 0;
-+    }
-+
-+    colvarsstate->bFromCpt = bRead;
-+    colvarsstate->n_atoms  = ecolvars;
-+
-+    /* Write data */
-+    char buf[STRLEN];
-+    sprintf(buf, "Colvars atoms in reference structure : %d", ecolvars);
-+    sprintf(buf, "Colvars xa_old");
-+    if (bRead)
-+    {
-+        snew(colvarsstate->xa_old_whole, colvarsstate->n_atoms);
-+        do_cpt_n_rvecs_err(xd, buf, colvarsstate->n_atoms, colvarsstate->xa_old_whole, list);
-+    }
-+    else
-+    {
-+        do_cpt_n_rvecs_err(xd, buf, colvarsstate->n_atoms, colvarsstate->xa_old_whole_p, list);
-+    }
-+
-+    return 0;
-+}
-+
-+
- static int do_cpt_correlation_grid(XDR*                         xd,
-                                    gmx_bool                     bRead,
-                                    gmx_unused int               fflags,
-@@ -2432,6 +2476,7 @@ void write_checkpoint_data(t_fileio*                         fp,
-                              observablesHistory->swapHistory.get(),
-                              nullptr)
-             < 0)
-+        || (do_cpt_colvars(gmx_fio_getxdr(fp), FALSE, headerContents.ecolvars, observablesHistory->colvarsHistory.get(), nullptr) < 0)
-         || (do_cpt_files(gmx_fio_getxdr(fp), FALSE, outputfiles, nullptr, headerContents.file_version) < 0))
-     {
-         gmx_file("Cannot read/write checkpoint; corrupt file, or maybe you are out of disk space?");
-@@ -2825,6 +2870,17 @@ static void read_checkpoint(const char*                    fn,
-         cp_error();
-     }
-
-+    if (headerContents->ecolvars != 0 && observablesHistory->colvarsHistory == nullptr)
-+    {
-+        observablesHistory->colvarsHistory = std::make_unique<colvarshistory_t>(colvarshistory_t{});
-+    }
-+    ret = do_cpt_colvars(gmx_fio_getxdr(fp), TRUE, headerContents->ecolvars,
-+                           observablesHistory->colvarsHistory.get(), nullptr);
-+    if (ret)
-+    {
-+        cp_error();
-+    }
-+
-     std::vector<gmx_file_position_t> outputfiles;
-     ret = do_cpt_files(gmx_fio_getxdr(fp), TRUE, &outputfiles, nullptr, headerContents->file_version);
-     if (ret)
-@@ -3000,6 +3056,13 @@ static CheckpointHeaderContents read_checkpoint_data(t_fileio*
-         cp_error();
-     }
-
-+    colvarshistory_t colvarshist = {};
-+    ret = do_cpt_colvars(gmx_fio_getxdr(fp), TRUE, headerContents.ecolvars, &colvarshist, nullptr);
-+    if (ret)
-+    {
-+        cp_error();
-+    }
-+
-     ret = do_cpt_files(gmx_fio_getxdr(fp), TRUE, outputfiles, nullptr, headerContents.file_version);
-
-     if (ret)
-@@ -3120,6 +3183,12 @@ void list_checkpoint(const char* fn, FILE* out)
-         ret = do_cpt_swapstate(gmx_fio_getxdr(fp), TRUE, headerContents.eSwapCoords, &swaphist, out);
-     }
-
-+    if (ret == 0)
-+    {
-+        colvarshistory_t colvarshist = {};
-+        ret = do_cpt_colvars(gmx_fio_getxdr(fp), TRUE, headerContents.ecolvars, &colvarshist, out);
-+    }
-+
-     if (ret == 0)
-     {
-         std::vector<gmx_file_position_t> outputfiles;
-diff --git a/src/gromacs/fileio/checkpoint.h b/src/gromacs/fileio/checkpoint.h
-index 5145e1d..3054462 100644
---- a/src/gromacs/fileio/checkpoint.h
-+++ b/src/gromacs/fileio/checkpoint.h
-@@ -220,6 +220,8 @@ enum class CheckPointVersion : int
-     MDModules,
-     //! Added checkpointing for modular simulator.
-     ModularSimulator,
-+    //! Added Colvars
-+    Colvars,
-     //! The total number of checkpoint versions.
-     Count,
-     //! Current version
-@@ -302,6 +304,8 @@ struct CheckpointHeaderContents
-     int nED;
-     //! Enum for coordinate swapping.
-     SwapType eSwapCoords;
-+    //! Colvars
-+    int ecolvars;
-     //! Whether the checkpoint was written by modular simulator.
-     bool isModularSimulatorCheckpoint = false;
- };
-diff --git a/src/gromacs/mdlib/energyoutput.cpp b/src/gromacs/mdlib/energyoutput.cpp
-index 6c0fca5..e06e511 100644
---- a/src/gromacs/mdlib/energyoutput.cpp
-+++ b/src/gromacs/mdlib/energyoutput.cpp
-@@ -254,7 +254,7 @@ EnergyOutput::EnergyOutput(ener_file*                fp_ene,
-     bEner_[F_DISPCORR]   = (inputrec.eDispCorr != DispersionCorrectionType::No);
-     bEner_[F_DISRESVIOL] = (gmx_mtop_ftype_count(mtop, F_DISRES) > 0);
-     bEner_[F_ORIRESDEV]  = (gmx_mtop_ftype_count(mtop, F_ORIRES) > 0);
--    bEner_[F_COM_PULL]   = ((inputrec.bPull && pull_have_potential(*pull_work)) || inputrec.bRot);
-+    bEner_[F_COM_PULL]   = ((inputrec.bPull && pull_have_potential(*pull_work)) || inputrec.bRot || inputrec.bColvars);
-
-     // Check MDModules for any energy output
-     MDModulesEnergyOutputToDensityFittingRequestChecker mdModulesAddOutputToDensityFittingFieldRequest;
-diff --git a/src/gromacs/mdlib/mdoutf.cpp b/src/gromacs/mdlib/mdoutf.cpp
-index 0a8653a..b75c8b1 100644
---- a/src/gromacs/mdlib/mdoutf.cpp
-+++ b/src/gromacs/mdlib/mdoutf.cpp
-@@ -60,6 +60,7 @@
- #include "gromacs/mdtypes/observableshistory.h"
- #include "gromacs/mdtypes/state.h"
- #include "gromacs/mdtypes/swaphistory.h"
-+#include "gromacs/mdtypes/colvarshistory.h"
- #include "gromacs/timing/wallcycle.h"
- #include "gromacs/topology/topology.h"
- #include "gromacs/utility/baseversion.h"
-@@ -353,6 +354,10 @@ static void write_checkpoint(const char*                     fn,
-     swaphistory_t* swaphist    = observablesHistory->swapHistory.get();
-     SwapType       eSwapCoords = (swaphist ? swaphist->eSwapCoords : SwapType::No);
-
-+    /* COLVARS */
-+    colvarshistory_t* colvarshist = observablesHistory->colvarsHistory.get();
-+    int               ecolvars    = (colvarshist ? colvarshist->n_atoms : 0);
-+
-     CheckpointHeaderContents headerContents = { CheckPointVersion::UnknownVersion0,
-                                                 { 0 },
-                                                 { 0 },
-@@ -381,6 +386,7 @@ static void write_checkpoint(const char*                     fn,
-                                                 0,
-                                                 nED,
-                                                 eSwapCoords,
-+                                                ecolvars,
-                                                 false };
-     std::strcpy(headerContents.version, gmx_version());
-     std::strcpy(headerContents.fprog, gmx::getProgramContext().fullBinaryPath());
-diff --git a/src/gromacs/mdlib/sim_util.cpp b/src/gromacs/mdlib/sim_util.cpp
-index 5551227..a104775 100644
---- a/src/gromacs/mdlib/sim_util.cpp
-+++ b/src/gromacs/mdlib/sim_util.cpp
-@@ -122,6 +122,8 @@
- #include "gromacs/utility/stringutil.h"
- #include "gromacs/utility/sysinfo.h"
-
-+#include "gromacs/applied_forces/colvars/colvarproxy_gromacs.h"
-+
- #include "gpuforcereduction.h"
-
- using gmx::ArrayRef;
-@@ -648,6 +650,16 @@ static void computeSpecialForces(FILE*                          fplog,
-      */
-     if (stepWork.computeForces)
-     {
-+
-+        /* COLVARS */
-+        /* Colvars Module needs some updated data - just PBC & step number - before calling its ForceProvider */
-+        if (inputrec.bColvars)
-+        {
-+            t_pbc pbc;
-+            set_pbc(&pbc, inputrec.pbcType, box);
-+            inputrec.colvars_proxy->update_data(cr, step, pbc, box, didNeighborSearch);
-+        }
-+
-         gmx::ForceProviderInput forceProviderInput(
-                 x,
-                 mdatoms->homenr,
-diff --git a/src/gromacs/mdrun/legacymdrunoptions.h b/src/gromacs/mdrun/legacymdrunoptions.h
-index 20d793e..b37d822 100644
---- a/src/gromacs/mdrun/legacymdrunoptions.h
-+++ b/src/gromacs/mdrun/legacymdrunoptions.h
-@@ -124,7 +124,9 @@ public:
-                                           { efTOP, "-mp", "membed", ffOPTRD },
-                                           { efNDX, "-mn", "membed", ffOPTRD },
-                                           { efXVG, "-if", "imdforces", ffOPTWR },
--                                          { efXVG, "-swap", "swapions", ffOPTWR } } };
-+                                          { efXVG, "-swap", "swapions", ffOPTWR },
-+                                          { efDAT, "-colvars",  "colvars",   ffOPTRDMULT },     /* COLVARS */
-+                                          { efDAT, "-colvars_restart", "colvars",  ffOPTRD },   /* COLVARS */}};
-
-     //! Print a warning if any force is larger than this (in kJ/mol nm).
-     real pforce = -1;
-diff --git a/src/gromacs/mdrun/replicaexchange.cpp b/src/gromacs/mdrun/replicaexchange.cpp
-index 9fa553c..9c5be82 100644
---- a/src/gromacs/mdrun/replicaexchange.cpp
-+++ b/src/gromacs/mdrun/replicaexchange.cpp
-@@ -617,6 +617,7 @@ static void exchange_state(const gmx_multisim_t* ms, int b, t_state* state)
-     exchange_doubles(ms, b, &state->baros_integral, 1);
-     exchange_rvecs(ms, b, state->x.rvec_array(), state->natoms);
-     exchange_rvecs(ms, b, state->v.rvec_array(), state->natoms);
-+    exchange_rvecs(ms, b, state->xa_old_whole_colvars, state->n_colvars_atoms);
- }
-
- static void copy_state_serial(const t_state* src, t_state* dest)
-diff --git a/src/gromacs/mdrun/runner.cpp b/src/gromacs/mdrun/runner.cpp
-index ea7f402..d3ffd59 100644
---- a/src/gromacs/mdrun/runner.cpp
-+++ b/src/gromacs/mdrun/runner.cpp
-@@ -126,6 +126,7 @@
- #include "gromacs/mdtypes/mdrunoptions.h"
- #include "gromacs/mdtypes/multipletimestepping.h"
- #include "gromacs/mdtypes/observableshistory.h"
-+#include "gromacs/mdtypes/colvarshistory.h"
- #include "gromacs/mdtypes/observablesreducer.h"
- #include "gromacs/mdtypes/simulation_workload.h"
- #include "gromacs/mdtypes/state.h"
-@@ -170,6 +171,8 @@
- #include "gromacs/utility/stringutil.h"
- #include "gromacs/utility/mpiinfo.h"
-
-+#include "gromacs/applied_forces/colvars/colvarproxy_gromacs.h"
-+
- #include "isimulator.h"
- #include "membedholder.h"
- #include "replicaexchange.h"
-@@ -2055,6 +2058,52 @@ int Mdrunner::mdrunner()
-                                          mdrunOptions.imdOptions,
-                                          startingBehavior);
-
-+        /* COLVARS */
-+        if (opt2bSet("-colvars",filenames.size(), filenames.data()))
-+        {
-+
-+            gmx::ArrayRef<const std::string> filenames_colvars;
-+            std::string filename_restart;
-+            std::string prefix;
-+
-+            inputrec->bColvars = TRUE;
-+
-+            /* Retrieve filenames */
-+            filenames_colvars = opt2fns("-colvars", filenames.size(), filenames.data());
-+            if (opt2bSet("-colvars_restart",filenames.size(), filenames.data()))
-+            {
-+                filename_restart = opt2fn("-colvars_restart",filenames.size(), filenames.data());
-+            }
-+
-+            /* Determine the prefix for the colvars output files, based on the logfile name. */
-+            std::string logfile = ftp2fn(efLOG, filenames.size(), filenames.data());
-+            /* 4 = ".log".length() */
-+            if(logfile.length() > 4)
-+            {
-+                prefix = logfile.substr(0,logfile.length()-4);
-+            }
-+
-+            inputrec->colvars_proxy =  new colvarproxy_gromacs();
-+            inputrec->colvars_proxy->init(inputrec.get(),inputrec->init_step,mtop, &observablesHistory, prefix, filenames_colvars,filename_restart, cr, MASTER(cr) ? globalState->x.rvec_array() : nullptr,
-+                                          MASTER(cr) ? &globalState->xa_old_whole_colvars : nullptr, MASTER(cr) ? &globalState->n_colvars_atoms : nullptr);
-+            fr->forceProviders->addForceProvider(inputrec->colvars_proxy);
-+        }
-+        else
-+        {
-+            inputrec->bColvars = FALSE;
-+            if (opt2bSet("-colvars_restart",filenames.size(), filenames.data()))
-+            {
-+                gmx_fatal(FARGS, "-colvars_restart can only be used together with the -colvars option.");
-+            }
-+            if(observablesHistory.colvarsHistory) {
-+                gmx_fatal(FARGS,
-+                  "The checkpoint is from a run with colvars, "
-+                  "but the current run did not specify the -colvars option. "
-+                  "Either specify the -colvars option to mdrun, or do not use this checkpoint file.");
-+            }
-+        }
-+
-+
-         if (haveDDAtomOrdering(*cr))
-         {
-             GMX_RELEASE_ASSERT(fr, "fr was NULL while cr->duty was DUTY_PP");
-@@ -2225,6 +2274,16 @@ int Mdrunner::mdrunner()
-         releaseDevice(deviceInfo);
-     }
-
-+    /* COLVARS */
-+    if (inputrec->bColvars)
-+    {
-+        GMX_RELEASE_ASSERT(inputrec->colvars_proxy, "inputrec->colvars_proxy was NULL while colvars module was enabled.");
-+
-+        inputrec->colvars_proxy->finish(cr);
-+        delete inputrec->colvars_proxy;
-+        inputrec->colvars_proxy = nullptr;
-+    }
-+
-     /* Does what it says */
-     print_date_and_time(fplog, cr->nodeid, "Finished mdrun", gmx_gettime());
-     walltime_accounting_destroy(walltime_accounting);
-diff --git a/src/gromacs/mdtypes/colvarshistory.h b/src/gromacs/mdtypes/colvarshistory.h
-new file mode 100644
-index 0000000000..6605e6fce2
---- /dev/null
-+++ b/src/gromacs/mdtypes/colvarshistory.h
-@@ -0,0 +1,20 @@
-+#ifndef GMX_MDLIB_COLVARSHISTORY_H
-+#define GMX_MDLIB_COLVARSHISTORY_H
-+
-+#include "gromacs/math/vectypes.h"
-+#include "gromacs/utility/basedefinitions.h"
-+
-+/* Helper structure to be able to make colvars group(s) whole
-+ *
-+ * To also make colvars group(s) whole, we save the last whole configuration
-+ * of the atoms in the checkpoint file.
-+ */
-+typedef struct colvarshistory_t
-+{
-+    gmx_bool         bFromCpt;     // Did we start from a checkpoint file?
-+    int              n_atoms; // Number of colvars atoms
-+    rvec*            xa_old_whole; // Last known whole positions of the colvars atoms
-+    rvec*            xa_old_whole_p; // Pointer to these positions
-+} colvarshistory_t;
-+
-+#endif
-diff --git a/src/gromacs/mdtypes/inputrec.h b/src/gromacs/mdtypes/inputrec.h
-index 922a22e..9d981ff 100644
---- a/src/gromacs/mdtypes/inputrec.h
-+++ b/src/gromacs/mdtypes/inputrec.h
-@@ -51,6 +51,8 @@ struct gmx_enfrot;
- struct gmx_enfrotgrp;
- struct pull_params_t;
-
-+class colvarproxy_gromacs;
-+
- namespace gmx
- {
- class Awh;
-@@ -577,6 +579,10 @@ struct t_inputrec // NOLINT (clang-analyzer-optin.performance.Padding)
-
-     //! KVT for storing simulation parameters that are not part of the mdp file.
-     std::unique_ptr<gmx::KeyValueTreeObject> internalParameters;
-+
-+    /* COLVARS */
-+    bool                bColvars = false;       /* Do we do colvars calculations ? */
-+    colvarproxy_gromacs     *colvars_proxy = nullptr; /* The object for the colvars calculations */
- };
-
- int ir_optimal_nstcalcenergy(const t_inputrec* ir);
-diff --git a/src/gromacs/mdtypes/observableshistory.cpp b/src/gromacs/mdtypes/observableshistory.cpp
-index 12230ee..13f5df1 100644
---- a/src/gromacs/mdtypes/observableshistory.cpp
-+++ b/src/gromacs/mdtypes/observableshistory.cpp
-@@ -40,6 +40,7 @@
- #include "gromacs/mdtypes/energyhistory.h"
- #include "gromacs/mdtypes/pullhistory.h"
- #include "gromacs/mdtypes/swaphistory.h"
-+#include "gromacs/mdtypes/colvarshistory.h"
-
- ObservablesHistory::ObservablesHistory()  = default;
- ObservablesHistory::~ObservablesHistory() = default;
-diff --git a/src/gromacs/mdtypes/observableshistory.h b/src/gromacs/mdtypes/observableshistory.h
-index 6ed0e3f..172ead0 100644
---- a/src/gromacs/mdtypes/observableshistory.h
-+++ b/src/gromacs/mdtypes/observableshistory.h
-@@ -58,6 +58,7 @@ class energyhistory_t;
- class PullHistory;
- struct edsamhistory_t;
- struct swaphistory_t;
-+struct colvarshistory_t;
-
- /*! \libinternal \brief Observables history, for writing/reading to/from checkpoint file
-  */
-@@ -75,6 +76,9 @@ struct ObservablesHistory
-     //! Ion/water position swapping history
-     std::unique_ptr<swaphistory_t> swapHistory;
-
-+    //! Colvars
-+    std::unique_ptr<colvarshistory_t> colvarsHistory;
-+
-     ObservablesHistory();
-
-     ~ObservablesHistory();
-diff --git a/src/gromacs/mdtypes/state.cpp b/src/gromacs/mdtypes/state.cpp
-index 99b315e..d49a386 100644
---- a/src/gromacs/mdtypes/state.cpp
-+++ b/src/gromacs/mdtypes/state.cpp
-@@ -369,7 +369,9 @@ t_state::t_state() :
-     dfhist(nullptr),
-     awhHistory(nullptr),
-     ddp_count(0),
--    ddp_count_cg_gl(0)
-+    ddp_count_cg_gl(0),
-+    xa_old_whole_colvars(nullptr),
-+    n_colvars_atoms(0)
-
- {
-     // It would be nicer to initialize these with {} or {{0}} in the
-diff --git a/src/gromacs/mdtypes/state.h b/src/gromacs/mdtypes/state.h
-index 579e343..725e841 100644
---- a/src/gromacs/mdtypes/state.h
-+++ b/src/gromacs/mdtypes/state.h
-@@ -282,6 +282,9 @@ public:
-     std::vector<int> cg_gl;           //!< The global cg number of the local cgs
-
-     std::vector<double> pull_com_prev_step; //!< The COM of the previous step of each pull group
-+
-+    int      n_colvars_atoms; //!< number of colvars atoms
-+    rvec*    xa_old_whole_colvars; //!< last whole positions of colvars atoms
- };
-
- #ifndef DOXYGEN
-diff --git a/src/programs/mdrun/tests/refdata/MdrunTest_WritesHelp.xml b/src/programs/mdrun/tests/refdata/MdrunTest_WritesHelp.xml
-index c2973bb..cb4d1da 100644
---- a/src/programs/mdrun/tests/refdata/MdrunTest_WritesHelp.xml
-+++ b/src/programs/mdrun/tests/refdata/MdrunTest_WritesHelp.xml
-@@ -6,7 +6,8 @@
- gmx [-s [&lt;.tpr&gt;]] [-cpi [&lt;.cpt&gt;]] [-table [&lt;.xvg&gt;]] [-tablep [&lt;.xvg&gt;]]
-     [-tableb [&lt;.xvg&gt; [...]]] [-rerun [&lt;.xtc/.trr/...&gt;]] [-ei [&lt;.edi&gt;]]
-     [-multidir [&lt;dir&gt; [...]]] [-awh [&lt;.xvg&gt;]] [-membed [&lt;.dat&gt;]]
--    [-mp [&lt;.top&gt;]] [-mn [&lt;.ndx&gt;]] [-o [&lt;.trr/.cpt/...&gt;]] [-x [&lt;.xtc/.tng&gt;]]
-+    [-mp [&lt;.top&gt;]] [-mn [&lt;.ndx&gt;]] [-colvars [&lt;.dat&gt; [...]]]
-+    [-colvars_restart [&lt;.dat&gt;]] [-o [&lt;.trr/.cpt/...&gt;]] [-x [&lt;.xtc/.tng&gt;]]
-     [-cpo [&lt;.cpt&gt;]] [-c [&lt;.gro/.g96/...&gt;]] [-e [&lt;.edr&gt;]] [-g [&lt;.log&gt;]]
-     [-dhdl [&lt;.xvg&gt;]] [-field [&lt;.xvg&gt;]] [-tpi [&lt;.xvg&gt;]] [-tpid [&lt;.xvg&gt;]]
-     [-eo [&lt;.xvg&gt;]] [-px [&lt;.xvg&gt;]] [-pf [&lt;.xvg&gt;]] [-ro [&lt;.xvg&gt;]]
-@@ -163,6 +164,10 @@ Options to specify input files:
-            Topology file
-  -mn     [&lt;.ndx&gt;]           (membed.ndx)     (Opt.)
-            Index file
-+ -colvars [&lt;.dat&gt; [...]]    (colvars.dat)    (Opt.)
-+           Generic data file
-+ -colvars_restart [&lt;.dat&gt;]  (colvars.dat)    (Opt.)
-+           Generic data file
-
- Options to specify output files:
-
diff --git a/gromacs/gromacs-2022.x/CMakeLists.txt b/gromacs/gromacs-2022.x/CMakeLists.txt
deleted file mode 100644
index 551c252d3..000000000
--- a/gromacs/gromacs-2022.x/CMakeLists.txt
+++ /dev/null
@@ -1,35 +0,0 @@
-#
-# This file is part of the GROMACS molecular simulation package.
-#
-# Copyright 2014- The GROMACS Authors
-# and the project initiators Erik Lindahl, Berk Hess and David van der Spoel.
-# Consult the AUTHORS/COPYING files and https://www.gromacs.org for details.
-#
-# GROMACS is free software; you can redistribute it and/or
-# modify it under the terms of the GNU Lesser General Public License
-# as published by the Free Software Foundation; either version 2.1
-# of the License, or (at your option) any later version.
-#
-# GROMACS is distributed in the hope that it will be useful,
-# but WITHOUT ANY WARRANTY; without even the implied warranty of
-# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
-# Lesser General Public License for more details.
-#
-# You should have received a copy of the GNU Lesser General Public
-# License along with GROMACS; if not, see
-# https://www.gnu.org/licenses, or write to the Free Software Foundation,
-# Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
-#
-# If you want to redistribute modifications to GROMACS, please
-# consider that scientific software is very special. Version
-# control is crucial - bugs must be traceable. We will be happy to
-# consider code for inclusion in the official distribution, but
-# derived work must not be called official GROMACS. Details are found
-# in the README & COPYING files - if they are missing, get the
-# official version at https://www.gromacs.org.
-#
-# To help us fund GROMACS development, we humbly ask that you cite
-# the research papers on the package. Check out https://www.gromacs.org.
-
-gmx_add_libgromacs_sources(colvarproxy_gromacs.cpp)
-
diff --git a/gromacs/gromacs-2022.x/colvarproxy_gromacs.cpp b/gromacs/gromacs-2022.x/colvarproxy_gromacs.cpp
deleted file mode 100644
index 07cc387a9..000000000
--- a/gromacs/gromacs-2022.x/colvarproxy_gromacs.cpp
+++ /dev/null
@@ -1,580 +0,0 @@
-/// -*- c++ -*-
-
-#include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cerrno>
-
-
-#include "gromacs/math/units.h"
-#include "gromacs/mdtypes/inputrec.h"
-#include "gromacs/mdtypes/forceoutput.h"
-#include "gromacs/mdtypes/enerdata.h"
-#include "gromacs/pbcutil/pbc.h"
-#include "gromacs/utility/fatalerror.h"
-#include "gromacs/utility/futil.h"
-#include "gromacs/mdtypes/commrec.h"
-#include "gromacs/domdec/domdec_struct.h"
-#include "gromacs/gmxlib/network.h"
-#include "gromacs/domdec/ga2la.h"
-#include "gromacs/mdtypes/colvarshistory.h"
-#include "gromacs/topology/ifunc.h"
-#include "gromacs/topology/mtop_util.h"
-#include "gromacs/mdlib/broadcaststructs.h"
-
-
-#include "colvarproxy_gromacs.h"
-
-
-//************************************************************
-// colvarproxy_gromacs
-colvarproxy_gromacs::colvarproxy_gromacs() : colvarproxy() {}
-
-// Colvars Initialization
-void colvarproxy_gromacs::init(t_inputrec *ir, int64_t step, const gmx_mtop_t &mtop,
-                               ObservablesHistory* oh,
-                               const std::string &prefix,
-                               gmx::ArrayRef<const std::string> filenames_config,
-                               const std::string &filename_restart,
-                               const t_commrec *cr,
-                               const rvec x[],
-                               rvec **xa_old_whole_colvars_state_p,
-                               int *n_colvars_atoms_state_p) {
-
-
-  // Initialize colvars.
-  first_timestep = true;
-  restart_frequency_s = 0;
-
-  // User-scripted forces are not available in GROMACS
-  have_scripts = false;
-
-  angstrom_value_ = 0.1;
-
-  boltzmann_ = gmx::c_boltz;
-
-  // Get the thermostat temperature.
-  // NOTE: Considers only the first temperature coupling group!
-  set_target_temperature(ir->opts.ref_t[0]);
-
-  // GROMACS random number generation.
-  // Seed with the mdp parameter ld_seed, the Langevin dynamics seed.
-  rng.seed(ir->ld_seed);
-
-  /// Handle input filenames and prefix/suffix for colvars files.
-  ///
-  /// filename_config is the colvars configuration file collected from "-colvars" option.
-  /// The output prefix will be the prefix of Gromacs log filename.
-  /// or "output" otherwise.
-  ///
-  /// For restart, 'filename_restart' is the colvars input file for restart,
-  /// set by the "-cv_restart" option. It will be NULL otherwise.
-  ///
-
-  if(!prefix.empty())
-  {
-    output_prefix_str = prefix;
-  }
-  else {
-    output_prefix_str = "output";
-  }
-
-  restart_output_prefix_str = prefix + ".restart";
-
-  colvars_restart = false;
-
-  if(!filename_restart.empty())
-  {
-    colvars_restart = true;
-    input_prefix_str = filename_restart;
-    // Don't strip the input_prefix_str because colvarmodule.cpp doesn't know that restart file from GROMACS needs the .dat extension.
-  }
-
-  // Retrieve masses and charges from input file
-  updated_masses_ = updated_charges_ = true;
-
-  // Get GROMACS timestep (picosecond to femtosecond)
-  set_integration_timestep(ir->delta_t * 1000.0);
-  // Retrieve the topology of all atoms
-  gmx_atoms = gmx_mtop_global_atoms(mtop);
-
-  // Read configuration file and set up the proxy only on the master node.
-  if (MASTER(cr))
-  {
-
-    // initiate module: this object will be the communication proxy
-    // colvarmodule pointer is only defined on the Master due to the static pointer to colvarproxy.
-    colvars = new colvarmodule(this);
-
-    version_int = get_version_from_string(COLVARPROXY_VERSION);
-
-    colvars->cite_feature("GROMACS engine");
-    colvars->cite_feature("Colvars-GROMACS interface");
-
-    if (cvm::debug()) {
-      log("Initializing the colvars proxy object.\n");
-    }
-
-    cvm::log("Using GROMACS interface, version "+
-      cvm::to_str(COLVARPROXY_VERSION)+".\n");
-
-    auto i = filenames_config.begin();
-    for(; i != filenames_config.end(); ++i) {
-        add_config("configfile", i->c_str());
-    }
-
-    colvarproxy::parse_module_config();
-    colvars->update_engine_parameters();
-    colvars->setup_input();
-
-    // Citation Reporter
-    cvm::log(std::string("\n")+colvars->feature_report(0)+std::string("\n"));
-
-    colvars->setup_output();
-
-    if (step != 0) {
-      cvm::log("Initializing step number to "+cvm::to_str(step)+".\n");
-    }
-
-    colvars->it = colvars->it_restart = step;
-
-
-  } // end master
-
-
-  // MPI initialisation
-
-  // Initialise attributs for the MPI communication
-  if(MASTER(cr)) {
-    // Retrieve the number of colvar atoms
-    n_colvars_atoms = atoms_ids.size();
-    // Copy their global indices
-    ind = atoms_ids.data(); // This has to be updated if the vector is reallocated
-  }
-
-
-  if(PAR(cr)) {
-    // Let the other nodes know the number of colvar atoms.
-    block_bc(cr->mpi_comm_mygroup, n_colvars_atoms);
-
-    // Initialise atoms_new_colvar_forces on non-master nodes
-    if(!MASTER(cr)) {
-      atoms_new_colvar_forces.reserve(n_colvars_atoms);
-    }
-  }
-
-  snew(x_colvars_unwrapped,         n_colvars_atoms);
-  snew(xa_ind,       n_colvars_atoms);
-  snew(xa_shifts,    n_colvars_atoms);
-  snew(xa_eshifts,   n_colvars_atoms);
-  snew(xa_old_whole, n_colvars_atoms);
-  snew(f_colvars,    n_colvars_atoms);
-
-  // Prepare data
-
-  // Manage restart with .cpt
-  if (MASTER(cr))
-  {
-      /* colvarsHistory is the struct holding the data saved in the cpt
-
-       If we dont start with from a .cpt, prepare the colvarsHistory struct for proper .cpt writing,
-       If we did start from .cpt, we copy over the last whole structures from .cpt,
-       In any case, for subsequent checkpoint writing, we set the pointers (xa_old_whole_p) in
-       the xa_old_whole arrays, which contain the correct PBC representation of
-       colvars atoms at the last time step.
-      */
-
-      if (oh->colvarsHistory == nullptr)
-      {
-          oh->colvarsHistory = std::make_unique<colvarshistory_t>(colvarshistory_t{});
-      }
-      colvarshistory_t *colvarshist = oh->colvarsHistory.get();
-
-
-      snew(colvarshist->xa_old_whole_p, n_colvars_atoms);
-
-      /* We always need the last whole positions such that
-      * in the next time step we can make the colvars atoms whole again in PBC */
-      if (colvarshist->bFromCpt)
-      {
-          for (int i = 0; i < n_colvars_atoms; i++)
-            {
-                copy_rvec(colvarshist->xa_old_whole[i], xa_old_whole[i]);
-            }
-      }
-      else
-      {
-          colvarshist->n_atoms = n_colvars_atoms;
-          for (int i = 0; i < n_colvars_atoms; i++)
-          {
-              int ii = ind[i];
-              copy_rvec(x[ii], xa_old_whole[i]);
-          }
-      }
-
-      /* For subsequent checkpoint writing, set the pointers (xa_old_whole_p) to the xa_old_whole
-      * arrays that get updated at every NS step */
-      colvarshist->xa_old_whole_p = xa_old_whole;
-      //Initialize number of colvars atoms from the global state
-      *n_colvars_atoms_state_p = n_colvars_atoms;
-      // Point the shifts array from the  global state to the local shifts array
-      *xa_old_whole_colvars_state_p = xa_old_whole;
-  }
-
-
-  // Communicate initial coordinates and global indices to all processes
-  if (PAR(cr))
-  {
-    nblock_bc(cr->mpi_comm_mygroup, n_colvars_atoms, xa_old_whole);
-    snew_bc(MASTER(cr), ind, n_colvars_atoms);
-    nblock_bc(cr->mpi_comm_mygroup, n_colvars_atoms, ind);
-  }
-
-  // Serial Run
-  if (!PAR(cr))
-  {
-    nat_loc = n_colvars_atoms;
-    nalloc_loc = n_colvars_atoms;
-    ind_loc = ind;
-
-    // xa_ind[i] needs to be set to i for serial runs
-    for (int i = 0; i < n_colvars_atoms; i++)
-    {
-        xa_ind[i] = i;
-    }
-  }
-
-  if (MASTER(cr) && cvm::debug()) {
-    cvm::log ("atoms_ids = "+cvm::to_str (atoms_ids)+"\n");
-    cvm::log ("atoms_refcount = "+cvm::to_str (atoms_refcount)+"\n");
-    cvm::log ("positions = "+cvm::to_str (atoms_positions)+"\n");
-    cvm::log ("atoms_new_colvar_forces = "+cvm::to_str (atoms_new_colvar_forces)+"\n");
-    cvm::log (cvm::line_marker);
-    log("done initializing the colvars proxy object.\n");
-  }
-
-
-} // End colvars initialization.
-
-
-colvarproxy_gromacs::~colvarproxy_gromacs()
-{}
-
-void colvarproxy_gromacs::finish(const t_commrec *cr)
-{
-  if(MASTER(cr)) {
-    colvars->write_restart_file(output_prefix_str+".colvars.state");
-    colvars->write_output_files();
-  }
-}
-
-cvm::real colvarproxy_gromacs::rand_gaussian()
-{
-  return  normal_distribution(rng);
-}
-
-size_t colvarproxy_gromacs::restart_frequency()
-{
-  return restart_frequency_s;
-}
-
-// **************** PERIODIC BOUNDARY CONDITIONS ****************
-//  Get the PBC-aware distance vector between two positions
-cvm::rvector colvarproxy_gromacs::position_distance (cvm::atom_pos const &pos1,
-                                                     cvm::atom_pos const &pos2) const
-{
-  rvec r1, r2, dr;
-  r1[0] = pos1.x;
-  r1[1] = pos1.y;
-  r1[2] = pos1.z;
-  r2[0] = pos2.x;
-  r2[1] = pos2.y;
-  r2[2] = pos2.z;
-
-  pbc_dx(&gmx_pbc, r2, r1, dr);
-  return cvm::atom_pos( dr[0], dr[1], dr[2] );
-}
-
-
-void colvarproxy_gromacs::log (std::string const &message)
-{
-  std::istringstream is(message);
-  std::string line;
-  while (std::getline(is, line))
-    // Gromacs prints messages on the stderr FILE
-    fprintf(stderr, "colvars: %s\n", line.c_str());
-}
-
-void colvarproxy_gromacs::error (std::string const &message)
-{
-  // In GROMACS, all errors are fatal.
-  fatal_error (message);
-}
-
-void colvarproxy_gromacs::fatal_error (std::string const &message)
-{
-  log(message);
-  if (!cvm::debug())
-    log("If this error message is unclear, "
-	"try recompiling with -DCOLVARS_DEBUG.\n");
-  gmx_fatal(FARGS,"Error in collective variables module.\n");
-}
-
-void colvarproxy_gromacs::exit (std::string const gmx_unused &message)
-{
-  gmx_fatal(FARGS,"SUCCESS: %s\n", message.c_str());
-}
-
-int colvarproxy_gromacs::load_atoms (char const gmx_unused *filename, std::vector<cvm::atom> gmx_unused &atoms,
-                                     std::string const gmx_unused &pdb_field, double const gmx_unused pdb_field_value)
-{
-  cvm::error("Selecting collective variable atoms "
-		   "from a PDB file is currently not supported.\n");
-  return COLVARS_NOT_IMPLEMENTED;
-}
-
-int colvarproxy_gromacs::load_coords (char const gmx_unused *filename, std::vector<cvm::atom_pos> gmx_unused &pos,
-                                      const std::vector<int> gmx_unused &indices, std::string const gmx_unused &pdb_field_str,
-                                      double const gmx_unused pdb_field_value)
-{
-  cvm::error("Loading atoms coordinates from a PDB or GRO file is currently not supported."
-             "Please use an XYZ file.\n");
-  return COLVARS_NOT_IMPLEMENTED;
-}
-
-int colvarproxy_gromacs::set_unit_system(std::string const &units_in, bool /*colvars_defined*/)
-{
-  if (units_in != "gromacs") {
-    cvm::error("Specified unit system \"" + units_in + "\" is unsupported in Gromacs. Supported units are \"gromacs\" (nm, kJ/mol).\n");
-    return COLVARS_ERROR;
-  }
-  return COLVARS_OK;
-}
-
-int colvarproxy_gromacs::backup_file (char const *filename)
-{
-  // Incremental gromacs backup system will be use only for those file
-  if (std::string(filename).rfind(std::string(".colvars.traj")) != std::string::npos) {
-
-    // GROMACS function
-    make_backup(filename);
-
-  // Otherwise, just keep one backup.
-  } else {
-
-    //Handle filename of the backup file
-    const char *extension = ".old";
-    char *backup = new char[strlen(filename)+strlen(extension)+1];
-    strcpy(backup, filename);
-    strcat(backup, extension);
-
-    gmx_file_copy(filename, backup, FALSE);
-
-    delete [] backup;
-
-  }
-  return COLVARS_OK;
-}
-
-
-void colvarproxy_gromacs::update_data(const t_commrec *cr, int64_t const step, t_pbc const &pbc, const matrix box, bool bNS)
-{
-
-  if (MASTER(cr)) {
-
-    if(cvm::debug()) {
-      cvm::log(cvm::line_marker);
-      cvm::log("colvarproxy_gromacs, step no. "+cvm::to_str(colvars->it)+"\n"+
-              "Updating internal data.\n");
-    }
-
-    // step update on master only due to the call of colvars pointer.
-    if (first_timestep) {
-      first_timestep = false;
-    } else {
-      if ( step - previous_gmx_step == 1 )
-        colvars->it++;
-      // Other cases?
-    }
-  } // end master
-
-  gmx_pbc = pbc;
-  gmx_box = box;
-  gmx_bNS = bNS;
-
-  previous_gmx_step = step;
-
-  // Prepare data for MPI communication
-  if(PAR(cr) && bNS) {
-    dd_make_local_group_indices(cr->dd->ga2la, n_colvars_atoms, ind, &nat_loc, &ind_loc, &nalloc_loc, xa_ind);
-  }
-}
-
-
-void colvarproxy_gromacs::calculateForces(
-                    const gmx::ForceProviderInput &forceProviderInput,
-                    gmx::ForceProviderOutput      *forceProviderOutput)
-{
-
-  const t_commrec *cr           = &(forceProviderInput.cr_);
-  // Local atom coords
-  const gmx::ArrayRef<const gmx::RVec> x  = forceProviderInput.x_;
-  // Local atom coords (coerced into into old gmx type)
-  const rvec *x_pointer          = &(x.data()->as_vec());
-
-
-  // Eventually there needs to be an interface to update local data upon neighbor search
-  // We could check if by chance all atoms are in one node, and skip communication
-  communicate_group_positions(cr, x_colvars_unwrapped, xa_shifts, xa_eshifts,
-                              gmx_bNS, x_pointer, n_colvars_atoms, nat_loc,
-                              ind_loc, xa_ind, xa_old_whole, gmx_box);
-
-  // Communicate_group_positions takes care of removing shifts (unwrapping)
-  // in single node jobs, communicate_group_positions() is efficient and adds no overhead
-
-  if (MASTER(cr))
-  {
-    // On non-master nodes, jump directly to applying the forces
-
-    // Zero the forces on the atoms, so that they can be accumulated by the colvars.
-    for (size_t i = 0; i < atoms_new_colvar_forces.size(); i++) {
-      atoms_new_colvar_forces[i].x = atoms_new_colvar_forces[i].y = atoms_new_colvar_forces[i].z = 0.0;
-    }
-
-    // Get the atom positions from the Gromacs array.
-    for (size_t i = 0; i < atoms_ids.size(); i++) {
-      atoms_positions[i] = cvm::rvector(x_colvars_unwrapped[i][0], x_colvars_unwrapped[i][1], x_colvars_unwrapped[i][2]);
-    }
-
-    bias_energy = 0.0;
-    // Call the collective variable module to fill atoms_new_colvar_forces
-    if (colvars->calc() != COLVARS_OK) {
-      cvm::error("Error calling colvars->calc()\n");
-    }
-
-    // Copy the forces to C array for broadcasting
-    for (int i = 0; i < n_colvars_atoms; i++)
-    {
-      f_colvars[i][0] = atoms_new_colvar_forces[i].x;
-      f_colvars[i][1] = atoms_new_colvar_forces[i].y;
-      f_colvars[i][2] = atoms_new_colvar_forces[i].z;
-    }
-
-    forceProviderOutput->enerd_.term[F_COM_PULL] += bias_energy;
-  } // master node
-
-  //Broadcast the forces to all the nodes
-  if (PAR(cr))
-  {
-    nblock_bc(cr->mpi_comm_mygroup, n_colvars_atoms, f_colvars);
-  }
-
-  const gmx::ArrayRef<gmx::RVec> &f_out = forceProviderOutput->forceWithVirial_.force_;
-  matrix local_colvars_virial = { { 0 } };
-  const bool computeVirial = forceProviderOutput->forceWithVirial_.computeVirial_;
-
-  // Pass the applied forces back to GROMACS
-  for (int i = 0; i < n_colvars_atoms; i++)
-  {
-    int i_global = ind[i];
-
-    // check if this is a local atom and find out locndx
-    if (PAR(cr)) {
-      const int *locndx = cr->dd->ga2la->findHome(i_global);
-      if (locndx) {
-        f_out[*locndx] += f_colvars[i];
-        if (computeVirial) {
-          add_virial_term(local_colvars_virial, f_colvars[i], x_colvars_unwrapped[i]);
-        }
-      }
-      // Do nothing if atom is not local
-    } else { // Non MPI-parallel
-      f_out[i_global] += f_colvars[i];
-      if (computeVirial) {
-        add_virial_term(local_colvars_virial, f_colvars[i], x_colvars_unwrapped[i]);
-      }
-    }
-  }
-
-  if (computeVirial) {
-    forceProviderOutput->forceWithVirial_.addVirialContribution(local_colvars_virial);
-  }
-  return;
-}
-
-
-void colvarproxy_gromacs::add_virial_term(matrix vir, rvec const f, gmx::RVec const x)
-{
-  for (int j = 0; j < DIM; j++) {
-    for (int m = 0; m < DIM; m++) {
-      vir[j][m] -= 0.5 * f[j] * x[m];
-    }
-  }
-}
-
-
-// Pass restraint energy value for current timestep to MD engine
-void colvarproxy_gromacs::add_energy (cvm::real energy)
-{
-  bias_energy += energy;
-}
-
-// **************** ATOMS ****************
-
-int colvarproxy_gromacs::check_atom_id(int atom_number)
-{
-  // GROMACS uses zero-based arrays.
-  int const aid = (atom_number-1);
-
-  if (cvm::debug())
-    log("Adding atom "+cvm::to_str(atom_number)+
-        " for collective variables calculation.\n");
-
-  if ( (aid < 0) || (aid >= gmx_atoms.nr) ) {
-    cvm::error("Error: invalid atom number specified, "+
-               cvm::to_str(atom_number)+"\n", COLVARS_INPUT_ERROR);
-    return COLVARS_INPUT_ERROR;
-  }
-
-  return aid;
-}
-
-
-int colvarproxy_gromacs::init_atom(int atom_number)
-{
-  // GROMACS uses zero-based arrays.
-  int aid = atom_number-1;
-
-  for (size_t i = 0; i < atoms_ids.size(); i++) {
-    if (atoms_ids[i] == aid) {
-      // this atom id was already recorded
-      atoms_refcount[i] += 1;
-      return i;
-    }
-  }
-
-  aid = check_atom_id(atom_number);
-
-  if(aid < 0) {
-    return COLVARS_INPUT_ERROR;
-  }
-
-  int const index = add_atom_slot(aid);
-  update_atom_properties(index);
-  return index;
-}
-
-void colvarproxy_gromacs::update_atom_properties(int index)
-{
-
-  // update mass
-  double const mass = gmx_atoms.atom[atoms_ids[index]].m;
-  if (mass <= 0.001) {
-    this->log("Warning: near-zero mass for atom "+
-              cvm::to_str(atoms_ids[index]+1)+
-              "; expect unstable dynamics if you apply forces to it.\n");
-  }
-  atoms_masses[index] = mass;
-  // update charge
-  atoms_charges[index] = gmx_atoms.atom[atoms_ids[index]].q;
-}
diff --git a/gromacs/gromacs-2022.x/colvarproxy_gromacs.h b/gromacs/gromacs-2022.x/colvarproxy_gromacs.h
deleted file mode 100644
index 4aeb7bc5e..000000000
--- a/gromacs/gromacs-2022.x/colvarproxy_gromacs.h
+++ /dev/null
@@ -1,144 +0,0 @@
-/// -*- c++ -*-
-/* Based on Jeff Comer's old code */
-#ifndef GMX_COLVARS_COLVARPROXY_GROMACS_H
-#define GMX_COLVARS_COLVARPROXY_GROMACS_H
-
-#include "colvarmodule.h"
-#include "colvaratoms.h"
-#include "colvarproxy.h"
-#include "gromacs/random/tabulatednormaldistribution.h"
-#include "gromacs/random/threefry.h"
-#include "gromacs/mdtypes/forceoutput.h"
-#include "gromacs/mdlib/groupcoord.h"
-#include "gromacs/mdtypes/iforceprovider.h"
-#include "gromacs/mdtypes/observableshistory.h"
-#include "gromacs/topology/atoms.h"
-#include "colvarproxy_gromacs_version.h"
-
-/// \brief Communication between colvars and Gromacs (implementation of
-/// \link colvarproxy \endlink)
-class colvarproxy_gromacs : public colvarproxy, public gmx::IForceProvider {
-public:
-  // GROMACS structures.
-  //PBC struct
-  t_pbc gmx_pbc;
-  //Box
-  const real (*gmx_box)[3];
-  //
-  t_atoms gmx_atoms;
-protected:
-  bool first_timestep;
-
-  bool colvars_restart;
-  std::string config_file;
-  size_t restart_frequency_s;
-  int64_t previous_gmx_step;
-  double bias_energy;
-
-  bool gmx_bNS; // Is this a neighbor-search step? Eventually will become unnecessary
-
-  // GROMACS random number generation.
-  gmx::DefaultRandomEngine           rng;   // gromacs random number generator
-  gmx::TabulatedNormalDistribution<> normal_distribution;
-
-
-  // Node-local bookkepping data
-  //! Total number of Colvars atoms
-  int        n_colvars_atoms = 0;
-  //! Part of the atoms that are local.
-  int        nat_loc = 0;
-  //! Global indices of the Colvars atoms.
-  int       *ind = nullptr;
-  //! Local indices of the Colvars atoms.
-  int       *ind_loc = nullptr;
-  //! Allocation size for ind_loc.
-  int        nalloc_loc = 0;
-  //! Unwrapped positions for all Colvars atoms, communicated to all nodes.
-  rvec      *x_colvars_unwrapped = nullptr;
-  //! Shifts for all Colvars atoms, to make molecule(s) whole.
-  ivec      *xa_shifts = nullptr;
-  //! Extra shifts since last DD step.
-  ivec      *xa_eshifts = nullptr;
-  //! Old positions for all Colvars atoms on master.
-  rvec      *xa_old_whole = nullptr;
-  //! Position of each local atom in the collective array.
-  int       *xa_ind = nullptr;
-  //! Bias forces on all Colvars atoms
-  rvec      *f_colvars = nullptr;
-public:
-  friend class cvm::atom;
-  colvarproxy_gromacs();
-  ~colvarproxy_gromacs();
-
-  // Initialize colvars.
-  void init(t_inputrec *gmx_inp, int64_t step, const gmx_mtop_t &mtop, ObservablesHistory* oh,
-            const std::string &prefix, gmx::ArrayRef<const std::string> filenames_config,
-            const std::string &filename_restart, const t_commrec *cr,
-            const rvec x[], rvec **xa_old_whole_colvars_state_p, int *n_colvars_atoms_state_p);
-
-  void dd_make_local_atoms(const t_commrec *cr);
-  // Called each step before evaluating the force provider
-  // Should eventually be replaced by the MDmodule interface?
-  void update_data(const t_commrec *cr, int64_t const step, t_pbc const &pbc, const matrix box, bool bNS);
-  /*! \brief
-    * Computes forces.
-    *
-    * \param[in]    forceProviderInput    struct that collects input data for the force providers
-    * \param[in,out] forceProviderOutput   struct that collects output data of the force providers
-    */
-  virtual void calculateForces(const gmx::ForceProviderInput &forceProviderInput,
-                                gmx::ForceProviderOutput      *forceProviderOutput);
-
-  // Compute virial tensor for position r and force f, and add to matrix vir
-  void add_virial_term(matrix vir, rvec const f, gmx::RVec const r);
-
-  void add_energy (cvm::real energy);
-  void finish(const t_commrec *cr);
-
-  // **************** SYSTEM-WIDE PHYSICAL QUANTITIES ****************
-  cvm::real rand_gaussian();
-  // **************** SIMULATION PARAMETERS ****************
-  size_t restart_frequency();
-  std::string restart_output_prefix();
-  std::string output_prefix();
-  // **************** PERIODIC BOUNDARY CONDITIONS ****************
-  cvm::rvector position_distance (cvm::atom_pos const &pos1,
-                                  cvm::atom_pos const &pos2) const;
-
-  // **************** INPUT/OUTPUT ****************
-  /// Print a message to the main log
-  void log (std::string const &message);
-  /// Print a message to the main log and let the rest of the program handle the error
-  void error (std::string const &message);
-  /// Print a message to the main log and exit with error code
-  void fatal_error (std::string const &message);
-  /// Print a message to the main log and exit normally
-  void exit (std::string const &message);
-  /// Request to set the units used internally by Colvars
-  int set_unit_system(std::string const &units_in, bool colvars_defined);
-  int backup_file (char const *filename);
-  /// Read atom identifiers from a file \param filename name of
-  /// the file (usually a PDB) \param atoms array to which atoms read
-  /// from "filename" will be appended \param pdb_field (optiona) if
-  /// "filename" is a PDB file, use this field to determine which are
-  /// the atoms to be set
-  int load_atoms (char const *filename,
-                           std::vector<cvm::atom> &atoms,
-                           std::string const &pdb_field,
-                           double const pdb_field_value = 0.0);
-  /// Load the coordinates for a group of atoms from a file
-  /// (usually a PDB); if "pos" is already allocated, the number of its
-  /// elements must match the number of atoms in "filename"
-  int load_coords (char const *filename,
-                            std::vector<cvm::atom_pos> &pos,
-                            const std::vector<int> &indices,
-                            std::string const &pdb_field,
-                            double const pdb_field_value = 0.0);
-
-  int init_atom(int atom_number);
-
-  int check_atom_id(int atom_number);
-  void update_atom_properties(int index);
-};
-
-#endif
diff --git a/gromacs/gromacs-2023.x.patch b/gromacs/gromacs-2023.x.patch
deleted file mode 100644
index 2b1cfecb2..000000000
--- a/gromacs/gromacs-2023.x.patch
+++ /dev/null
@@ -1,513 +0,0 @@
-diff --git a/CMakeLists.txt b/CMakeLists.txt
-index 294258d59d..dac9691eff 100644
---- a/CMakeLists.txt
-+++ b/CMakeLists.txt
-@@ -638,6 +638,10 @@ include(gmxManageLmfit)
- 
- include(gmxManageMuparser)
- 
-+include(gmxManageColvars)
-+
-+include(gmxManageLepton)
-+
- ##################################################
- # Process SIMD instruction settings
- ##################################################
-diff --git a/api/legacy/include/gromacs/mdtypes/inputrec.h b/api/legacy/include/gromacs/mdtypes/inputrec.h
-index 8ddc9c19ad..21b32212c9 100644
---- a/api/legacy/include/gromacs/mdtypes/inputrec.h
-+++ b/api/legacy/include/gromacs/mdtypes/inputrec.h
-@@ -51,6 +51,8 @@ struct gmx_enfrot;
- struct gmx_enfrotgrp;
- struct pull_params_t;
- 
-+class colvarproxy_gromacs;
-+
- namespace gmx
- {
- class Awh;
-@@ -587,6 +589,10 @@ struct t_inputrec // NOLINT (clang-analyzer-optin.performance.Padding)
- 
-     //! KVT for storing simulation parameters that are not part of the mdp file.
-     std::unique_ptr<gmx::KeyValueTreeObject> internalParameters;
-+
-+    /* COLVARS */
-+    bool                bColvars = false;       /* Do we do colvars calculations ? */
-+    colvarproxy_gromacs     *colvars_proxy = nullptr; /* The object for the colvars calculations */
- };
- 
- int tcouple_min_integration_steps(TemperatureCoupling etc);
-diff --git a/src/gromacs/CMakeLists.txt b/src/gromacs/CMakeLists.txt
-index 114bfd9834..ba8a3e8dbd 100644
---- a/src/gromacs/CMakeLists.txt
-+++ b/src/gromacs/CMakeLists.txt
-@@ -411,6 +411,11 @@ gmx_manage_lmfit()
- target_link_libraries(libgromacs PRIVATE lmfit)
- target_link_libraries(libgromacs PRIVATE muparser::muparser)
- 
-+gmx_manage_colvars()
-+target_link_libraries(libgromacs PRIVATE colvars)
-+gmx_manage_lepton()
-+target_link_libraries(libgromacs PRIVATE lepton)
-+
- # Make sure we fix "everything" found by compilers that support that
- gmx_warn_on_everything(libgromacs)
- if (CMAKE_CXX_COMPILER_ID STREQUAL "MSVC")
-diff --git a/src/gromacs/applied_forces/CMakeLists.txt b/src/gromacs/applied_forces/CMakeLists.txt
-index 3c4987f892..53e6b91d70 100644
---- a/src/gromacs/applied_forces/CMakeLists.txt
-+++ b/src/gromacs/applied_forces/CMakeLists.txt
-@@ -67,6 +67,7 @@ gmx_add_libgromacs_sources(
- add_subdirectory(awh)
- add_subdirectory(densityfitting)
- add_subdirectory(qmmm)
-+add_subdirectory(colvars)
- 
- if (BUILD_TESTING)
-     add_subdirectory(tests)
-diff --git a/src/gromacs/fileio/checkpoint.cpp b/src/gromacs/fileio/checkpoint.cpp
-index 29bb86bf07..fb279dd0ea 100644
---- a/src/gromacs/fileio/checkpoint.cpp
-+++ b/src/gromacs/fileio/checkpoint.cpp
-@@ -69,6 +69,7 @@
- #include "gromacs/mdtypes/pullhistory.h"
- #include "gromacs/mdtypes/state.h"
- #include "gromacs/mdtypes/swaphistory.h"
-+#include "gromacs/mdtypes/colvarshistory.h"
- #include "gromacs/modularsimulator/modularsimulator.h"
- #include "gromacs/trajectory/trajectoryframe.h"
- #include "gromacs/utility/arrayref.h"
-@@ -1289,6 +1290,14 @@ static void do_cpt_header(XDR* xd, gmx_bool bRead, FILE* list, CheckpointHeaderC
-     {
-         contents->isModularSimulatorCheckpoint = false;
-     }
-+    if (contents->file_version >= CheckPointVersion::Colvars)
-+    {
-+        do_cpt_int_err(xd, "colvars atoms", &contents->ecolvars, list);
-+    }
-+    else
-+    {
-+        contents->ecolvars = 0;
-+    }
- }
- 
- static int do_cpt_footer(XDR* xd, CheckPointVersion file_version)
-@@ -2041,6 +2050,36 @@ static int do_cpt_EDstate(XDR* xd, gmx_bool bRead, int nED, edsamhistory_t* EDst
-     return 0;
- }
- 
-+/* This function stores the last whole configuration of the colvars atoms in the .cpt file */
-+static int do_cpt_colvars(XDR* xd, gmx_bool bRead, int ecolvars, colvarshistory_t* colvarsstate, FILE* list)
-+{
-+
-+    if (ecolvars == 0)
-+    {
-+        return 0;
-+    }
-+
-+    colvarsstate->bFromCpt = bRead;
-+    colvarsstate->n_atoms  = ecolvars;
-+
-+    /* Write data */
-+    char buf[STRLEN];
-+    sprintf(buf, "Colvars atoms in reference structure : %d", ecolvars);
-+    sprintf(buf, "Colvars xa_old");
-+    if (bRead)
-+    {
-+        snew(colvarsstate->xa_old_whole, colvarsstate->n_atoms);
-+        do_cpt_n_rvecs_err(xd, buf, colvarsstate->n_atoms, colvarsstate->xa_old_whole, list);
-+    }
-+    else
-+    {
-+        do_cpt_n_rvecs_err(xd, buf, colvarsstate->n_atoms, colvarsstate->xa_old_whole_p, list);
-+    }
-+
-+    return 0;
-+}
-+
-+
- static int do_cpt_correlation_grid(XDR*                         xd,
-                                    gmx_bool                     bRead,
-                                    gmx_unused int               fflags,
-@@ -2453,6 +2492,7 @@ void write_checkpoint_data(t_fileio*                         fp,
-                              observablesHistory->swapHistory.get(),
-                              nullptr)
-             < 0)
-+        || (do_cpt_colvars(gmx_fio_getxdr(fp), FALSE, headerContents.ecolvars, observablesHistory->colvarsHistory.get(), nullptr) < 0)
-         || (do_cpt_files(gmx_fio_getxdr(fp), FALSE, outputfiles, nullptr, headerContents.file_version) < 0))
-     {
-         gmx_file("Cannot read/write checkpoint; corrupt file, or maybe you are out of disk space?");
-@@ -2853,6 +2893,18 @@ static void read_checkpoint(const std::filesystem::path&   fn,
-         cp_error();
-     }
- 
-+    if (headerContents->ecolvars != 0 && observablesHistory->colvarsHistory == nullptr)
-+    {
-+        observablesHistory->colvarsHistory = std::make_unique<colvarshistory_t>(colvarshistory_t{});
-+    }
-+    ret = do_cpt_colvars(gmx_fio_getxdr(fp), TRUE, headerContents->ecolvars,
-+                           observablesHistory->colvarsHistory.get(), nullptr);
-+    if (ret)
-+    {
-+        cp_error();
-+    }
-+
-+
-     std::vector<gmx_file_position_t> outputfiles;
-     ret = do_cpt_files(gmx_fio_getxdr(fp), TRUE, &outputfiles, nullptr, headerContents->file_version);
-     if (ret)
-@@ -3032,6 +3084,13 @@ static CheckpointHeaderContents read_checkpoint_data(t_fileio*
-         cp_error();
-     }
- 
-+    colvarshistory_t colvarshist = {};
-+    ret = do_cpt_colvars(gmx_fio_getxdr(fp), TRUE, headerContents.ecolvars, &colvarshist, nullptr);
-+    if (ret)
-+    {
-+        cp_error();
-+    }
-+
-     ret = do_cpt_files(gmx_fio_getxdr(fp), TRUE, outputfiles, nullptr, headerContents.file_version);
- 
-     if (ret)
-@@ -3157,6 +3216,12 @@ void list_checkpoint(const std::filesystem::path& fn, FILE* out)
-         ret = do_cpt_swapstate(gmx_fio_getxdr(fp), TRUE, headerContents.eSwapCoords, &swaphist, out);
-     }
- 
-+    if (ret == 0)
-+    {
-+        colvarshistory_t colvarshist = {};
-+        ret = do_cpt_colvars(gmx_fio_getxdr(fp), TRUE, headerContents.ecolvars, &colvarshist, out);
-+    }
-+
-     if (ret == 0)
-     {
-         std::vector<gmx_file_position_t> outputfiles;
-diff --git a/src/gromacs/fileio/checkpoint.h b/src/gromacs/fileio/checkpoint.h
-index 4811cb883a..d2a32d01d4 100644
---- a/src/gromacs/fileio/checkpoint.h
-+++ b/src/gromacs/fileio/checkpoint.h
-@@ -220,6 +220,8 @@ enum class CheckPointVersion : int
-     ModularSimulator,
-     //! Added local (per walker) weight contribution to each point in AWH.
-     AwhLocalWeightSum,
-+    //! Added Colvars
-+    Colvars,
-     //! The total number of checkpoint versions.
-     Count,
-     //! Current version
-@@ -302,6 +304,8 @@ struct CheckpointHeaderContents
-     int nED;
-     //! Enum for coordinate swapping.
-     SwapType eSwapCoords;
-+    //! Colvars
-+    int ecolvars;
-     //! Whether the checkpoint was written by modular simulator.
-     bool isModularSimulatorCheckpoint = false;
- };
-diff --git a/src/gromacs/mdlib/energyoutput.cpp b/src/gromacs/mdlib/energyoutput.cpp
-index 6fbd4238b0..c57b4dbefe 100644
---- a/src/gromacs/mdlib/energyoutput.cpp
-+++ b/src/gromacs/mdlib/energyoutput.cpp
-@@ -255,7 +255,7 @@ EnergyOutput::EnergyOutput(ener_file*                fp_ene,
-     bEner_[F_DISPCORR]   = (inputrec.eDispCorr != DispersionCorrectionType::No);
-     bEner_[F_DISRESVIOL] = (gmx_mtop_ftype_count(mtop, F_DISRES) > 0);
-     bEner_[F_ORIRESDEV]  = (gmx_mtop_ftype_count(mtop, F_ORIRES) > 0);
--    bEner_[F_COM_PULL]   = ((inputrec.bPull && pull_have_potential(*pull_work)) || inputrec.bRot);
-+    bEner_[F_COM_PULL]   = ((inputrec.bPull && pull_have_potential(*pull_work)) || inputrec.bRot || inputrec.bColvars);
- 
-     // Check MDModules for any energy output
-     MDModulesEnergyOutputToDensityFittingRequestChecker mdModulesAddOutputToDensityFittingFieldRequest;
-diff --git a/src/gromacs/mdlib/mdoutf.cpp b/src/gromacs/mdlib/mdoutf.cpp
-index 3ea5b7322c..1a2a51be9f 100644
---- a/src/gromacs/mdlib/mdoutf.cpp
-+++ b/src/gromacs/mdlib/mdoutf.cpp
-@@ -60,6 +60,7 @@
- #include "gromacs/mdtypes/observableshistory.h"
- #include "gromacs/mdtypes/state.h"
- #include "gromacs/mdtypes/swaphistory.h"
-+#include "gromacs/mdtypes/colvarshistory.h"
- #include "gromacs/timing/wallcycle.h"
- #include "gromacs/topology/topology.h"
- #include "gromacs/utility/baseversion.h"
-@@ -353,6 +354,10 @@ static void write_checkpoint(const char*                     fn,
-     swaphistory_t* swaphist    = observablesHistory->swapHistory.get();
-     SwapType       eSwapCoords = (swaphist ? swaphist->eSwapCoords : SwapType::No);
- 
-+    /* COLVARS */
-+    colvarshistory_t* colvarshist = observablesHistory->colvarsHistory.get();
-+    int               ecolvars    = (colvarshist ? colvarshist->n_atoms : 0);
-+
-     CheckpointHeaderContents headerContents = { CheckPointVersion::UnknownVersion0,
-                                                 { 0 },
-                                                 { 0 },
-@@ -381,6 +386,7 @@ static void write_checkpoint(const char*                     fn,
-                                                 0,
-                                                 nED,
-                                                 eSwapCoords,
-+                                                ecolvars,
-                                                 false };
-     std::strcpy(headerContents.version, gmx_version());
-     std::strcpy(headerContents.fprog, gmx::getProgramContext().fullBinaryPath().u8string().c_str());
-diff --git a/src/gromacs/mdlib/sim_util.cpp b/src/gromacs/mdlib/sim_util.cpp
-index 5ef0f97f96..112db78878 100644
---- a/src/gromacs/mdlib/sim_util.cpp
-+++ b/src/gromacs/mdlib/sim_util.cpp
-@@ -122,6 +122,8 @@
- #include "gromacs/utility/stringutil.h"
- #include "gromacs/utility/sysinfo.h"
- 
-+#include "gromacs/applied_forces/colvars/colvarproxy_gromacs.h"
-+
- #include "gpuforcereduction.h"
- 
- using gmx::ArrayRef;
-@@ -647,6 +649,16 @@ static void computeSpecialForces(FILE*                          fplog,
-      */
-     if (stepWork.computeForces)
-     {
-+
-+        /* COLVARS */
-+        /* Colvars Module needs some updated data - just PBC & step number - before calling its ForceProvider */
-+        if (inputrec.bColvars)
-+        {
-+            t_pbc pbc;
-+            set_pbc(&pbc, inputrec.pbcType, box);
-+            inputrec.colvars_proxy->update_data(cr, step, pbc, box, didNeighborSearch);
-+        }
-+
-         gmx::ForceProviderInput forceProviderInput(
-                 x,
-                 mdatoms->homenr,
-diff --git a/src/gromacs/mdrun/legacymdrunoptions.h b/src/gromacs/mdrun/legacymdrunoptions.h
-index 2b6079950e..05606a2cdf 100644
---- a/src/gromacs/mdrun/legacymdrunoptions.h
-+++ b/src/gromacs/mdrun/legacymdrunoptions.h
-@@ -124,7 +124,10 @@ public:
-                                           { efTOP, "-mp", "membed", ffOPTRD },
-                                           { efNDX, "-mn", "membed", ffOPTRD },
-                                           { efXVG, "-if", "imdforces", ffOPTWR },
--                                          { efXVG, "-swap", "swapions", ffOPTWR } } };
-+                                          { efXVG, "-swap", "swapions", ffOPTWR },
-+                                          { efDAT, "-colvars",  "colvars",   ffOPTRDMULT },     /* COLVARS */
-+                                          { efDAT, "-colvars_restart", "colvars",  ffOPTRD },   /* COLVARS */}};
-+
- 
-     //! Print a warning if any force is larger than this (in kJ/mol nm).
-     real pforce = -1;
-diff --git a/src/gromacs/mdrun/replicaexchange.cpp b/src/gromacs/mdrun/replicaexchange.cpp
-index 6da922e0ef..89088f3c1d 100644
---- a/src/gromacs/mdrun/replicaexchange.cpp
-+++ b/src/gromacs/mdrun/replicaexchange.cpp
-@@ -624,6 +624,7 @@ static void exchange_state(const gmx_multisim_t* ms, int b, t_state* state)
-     exchange_doubles(ms, b, &state->baros_integral, 1);
-     exchange_rvecs(ms, b, state->x.rvec_array(), state->natoms);
-     exchange_rvecs(ms, b, state->v.rvec_array(), state->natoms);
-+    exchange_rvecs(ms, b, state->xa_old_whole_colvars, state->n_colvars_atoms);
- }
- 
- static void copy_state_serial(const t_state* src, t_state* dest)
-diff --git a/src/gromacs/mdrun/runner.cpp b/src/gromacs/mdrun/runner.cpp
-index 387b5fff47..e18423ef8a 100644
---- a/src/gromacs/mdrun/runner.cpp
-+++ b/src/gromacs/mdrun/runner.cpp
-@@ -131,6 +131,7 @@
- #include "gromacs/mdtypes/mdrunoptions.h"
- #include "gromacs/mdtypes/multipletimestepping.h"
- #include "gromacs/mdtypes/observableshistory.h"
-+#include "gromacs/mdtypes/colvarshistory.h"
- #include "gromacs/mdtypes/observablesreducer.h"
- #include "gromacs/mdtypes/simulation_workload.h"
- #include "gromacs/mdtypes/state.h"
-@@ -175,6 +176,8 @@
- #include "gromacs/utility/smalloc.h"
- #include "gromacs/utility/stringutil.h"
- 
-+#include "gromacs/applied_forces/colvars/colvarproxy_gromacs.h"
-+
- #include "isimulator.h"
- #include "membedholder.h"
- #include "replicaexchange.h"
-@@ -2142,6 +2145,51 @@ int Mdrunner::mdrunner()
-                                          mdrunOptions.imdOptions,
-                                          startingBehavior);
- 
-+        /* COLVARS */
-+        if (opt2bSet("-colvars",filenames.size(), filenames.data()))
-+        {
-+
-+            gmx::ArrayRef<const std::string> filenames_colvars;
-+            std::string filename_restart;
-+            std::string prefix;
-+
-+            inputrec->bColvars = TRUE;
-+
-+            /* Retrieve filenames */
-+            filenames_colvars = opt2fns("-colvars", filenames.size(), filenames.data());
-+            if (opt2bSet("-colvars_restart",filenames.size(), filenames.data()))
-+            {
-+                filename_restart = opt2fn("-colvars_restart",filenames.size(), filenames.data());
-+            }
-+
-+            /* Determine the prefix for the colvars output files, based on the logfile name. */
-+            std::string logfile = ftp2fn(efLOG, filenames.size(), filenames.data());
-+            /* 4 = ".log".length() */
-+            if(logfile.length() > 4)
-+            {
-+                prefix = logfile.substr(0,logfile.length()-4);
-+            }
-+
-+            inputrec->colvars_proxy =  new colvarproxy_gromacs();
-+            inputrec->colvars_proxy->init(inputrec.get(),inputrec->init_step,mtop, &observablesHistory, prefix, filenames_colvars,filename_restart, cr, MAIN(cr) ? globalState->x.rvec_array() : nullptr,
-+                                          MAIN(cr) ? &globalState->xa_old_whole_colvars : nullptr, MAIN(cr) ? &globalState->n_colvars_atoms : nullptr);
-+            fr->forceProviders->addForceProvider(inputrec->colvars_proxy);
-+        }
-+        else
-+        {
-+            inputrec->bColvars = FALSE;
-+            if (opt2bSet("-colvars_restart",filenames.size(), filenames.data()))
-+            {
-+                gmx_fatal(FARGS, "-colvars_restart can only be used together with the -colvars option.");
-+            }
-+            if(observablesHistory.colvarsHistory) {
-+                gmx_fatal(FARGS,
-+                  "The checkpoint is from a run with colvars, "
-+                  "but the current run did not specify the -colvars option. "
-+                  "Either specify the -colvars option to mdrun, or do not use this checkpoint file.");
-+            }
-+        }
-+
-         if (haveDDAtomOrdering(*cr))
-         {
-             GMX_RELEASE_ASSERT(fr, "fr was NULL while cr->duty was DUTY_PP");
-@@ -2336,6 +2384,16 @@ int Mdrunner::mdrunner()
-         releaseDevice(deviceInfo);
-     }
- 
-+    /* COLVARS */
-+    if (inputrec->bColvars)
-+    {
-+        GMX_RELEASE_ASSERT(inputrec->colvars_proxy, "inputrec->colvars_proxy was NULL while colvars module was enabled.");
-+
-+        inputrec->colvars_proxy->finish(cr);
-+        delete inputrec->colvars_proxy;
-+        inputrec->colvars_proxy = nullptr;
-+    }
-+
-     /* Does what it says */
-     print_date_and_time(fplog, cr->nodeid, "Finished mdrun", gmx_gettime());
-     walltime_accounting_destroy(walltime_accounting);
-diff --git a/src/gromacs/mdtypes/colvarshistory.h b/src/gromacs/mdtypes/colvarshistory.h
-new file mode 100644
-index 0000000000..6605e6fce2
---- /dev/null
-+++ b/src/gromacs/mdtypes/colvarshistory.h
-@@ -0,0 +1,20 @@
-+#ifndef GMX_MDLIB_COLVARSHISTORY_H
-+#define GMX_MDLIB_COLVARSHISTORY_H
-+
-+#include "gromacs/math/vectypes.h"
-+#include "gromacs/utility/basedefinitions.h"
-+
-+/* Helper structure to be able to make colvars group(s) whole
-+ *
-+ * To also make colvars group(s) whole, we save the last whole configuration
-+ * of the atoms in the checkpoint file.
-+ */
-+typedef struct colvarshistory_t
-+{
-+    gmx_bool         bFromCpt;     // Did we start from a checkpoint file?
-+    int              n_atoms; // Number of colvars atoms
-+    rvec*            xa_old_whole; // Last known whole positions of the colvars atoms
-+    rvec*            xa_old_whole_p; // Pointer to these positions
-+} colvarshistory_t;
-+
-+#endif
-diff --git a/src/gromacs/mdtypes/observableshistory.cpp b/src/gromacs/mdtypes/observableshistory.cpp
-index 12230eed9c..13f5df1030 100644
---- a/src/gromacs/mdtypes/observableshistory.cpp
-+++ b/src/gromacs/mdtypes/observableshistory.cpp
-@@ -40,6 +40,7 @@
- #include "gromacs/mdtypes/energyhistory.h"
- #include "gromacs/mdtypes/pullhistory.h"
- #include "gromacs/mdtypes/swaphistory.h"
-+#include "gromacs/mdtypes/colvarshistory.h"
- 
- ObservablesHistory::ObservablesHistory()  = default;
- ObservablesHistory::~ObservablesHistory() = default;
-diff --git a/src/gromacs/mdtypes/observableshistory.h b/src/gromacs/mdtypes/observableshistory.h
-index 6ed0e3fc00..172ead081f 100644
---- a/src/gromacs/mdtypes/observableshistory.h
-+++ b/src/gromacs/mdtypes/observableshistory.h
-@@ -58,6 +58,7 @@ class energyhistory_t;
- class PullHistory;
- struct edsamhistory_t;
- struct swaphistory_t;
-+struct colvarshistory_t;
- 
- /*! \libinternal \brief Observables history, for writing/reading to/from checkpoint file
-  */
-@@ -75,6 +76,9 @@ struct ObservablesHistory
-     //! Ion/water position swapping history
-     std::unique_ptr<swaphistory_t> swapHistory;
- 
-+    //! Colvars
-+    std::unique_ptr<colvarshistory_t> colvarsHistory;
-+
-     ObservablesHistory();
- 
-     ~ObservablesHistory();
-diff --git a/src/gromacs/mdtypes/state.cpp b/src/gromacs/mdtypes/state.cpp
-index 6a38311e1d..872673f624 100644
---- a/src/gromacs/mdtypes/state.cpp
-+++ b/src/gromacs/mdtypes/state.cpp
-@@ -370,7 +370,9 @@ t_state::t_state() :
-     dfhist(nullptr),
-     awhHistory(nullptr),
-     ddp_count(0),
--    ddp_count_cg_gl(0)
-+    ddp_count_cg_gl(0),
-+    xa_old_whole_colvars(nullptr),
-+    n_colvars_atoms(0)
- 
- {
-     clear_mat(box);
-diff --git a/src/gromacs/mdtypes/state.h b/src/gromacs/mdtypes/state.h
-index c8c05e83f0..2026f26186 100644
---- a/src/gromacs/mdtypes/state.h
-+++ b/src/gromacs/mdtypes/state.h
-@@ -285,6 +285,9 @@ public:
-     std::vector<int> cg_gl;           //!< The global cg number of the local cgs
- 
-     std::vector<double> pull_com_prev_step; //!< The COM of the previous step of each pull group
-+
-+    int      n_colvars_atoms; //!< number of colvars atoms
-+    rvec*    xa_old_whole_colvars; //!< last whole positions of colvars atoms
- };
- 
- #ifndef DOXYGEN
-diff --git a/src/programs/mdrun/tests/refdata/MdrunTest_WritesHelp.xml b/src/programs/mdrun/tests/refdata/MdrunTest_WritesHelp.xml
-index d86e4871c9..9285e7d6be 100644
---- a/src/programs/mdrun/tests/refdata/MdrunTest_WritesHelp.xml
-+++ b/src/programs/mdrun/tests/refdata/MdrunTest_WritesHelp.xml
-@@ -6,7 +6,8 @@
- gmx [-s [&lt;.tpr&gt;]] [-cpi [&lt;.cpt&gt;]] [-table [&lt;.xvg&gt;]] [-tablep [&lt;.xvg&gt;]]
-     [-tableb [&lt;.xvg&gt; [...]]] [-rerun [&lt;.xtc/.trr/...&gt;]] [-ei [&lt;.edi&gt;]]
-     [-multidir [&lt;dir&gt; [...]]] [-awh [&lt;.xvg&gt;]] [-membed [&lt;.dat&gt;]]
--    [-mp [&lt;.top&gt;]] [-mn [&lt;.ndx&gt;]] [-o [&lt;.trr/.cpt/...&gt;]] [-x [&lt;.xtc/.tng&gt;]]
-+    [-mp [&lt;.top&gt;]] [-mn [&lt;.ndx&gt;]] [-colvars [&lt;.dat&gt; [...]]]
-+    [-colvars_restart [&lt;.dat&gt;]] [-o [&lt;.trr/.cpt/...&gt;]] [-x [&lt;.xtc/.tng&gt;]]
-     [-cpo [&lt;.cpt&gt;]] [-c [&lt;.gro/.g96/...&gt;]] [-e [&lt;.edr&gt;]] [-g [&lt;.log&gt;]]
-     [-dhdl [&lt;.xvg&gt;]] [-field [&lt;.xvg&gt;]] [-tpi [&lt;.xvg&gt;]] [-tpid [&lt;.xvg&gt;]]
-     [-eo [&lt;.xvg&gt;]] [-px [&lt;.xvg&gt;]] [-pf [&lt;.xvg&gt;]] [-ro [&lt;.xvg&gt;]]
-@@ -163,6 +164,10 @@ Options to specify input files:
-            Topology file
-  -mn     [&lt;.ndx&gt;]           (membed.ndx)     (Opt.)
-            Index file
-+ -colvars [&lt;.dat&gt; [...]]    (colvars.dat)    (Opt.)
-+           Generic data file
-+ -colvars_restart [&lt;.dat&gt;]  (colvars.dat)    (Opt.)
-+           Generic data file
- 
- Options to specify output files:
- 
diff --git a/gromacs/gromacs-2023.x/CMakeLists.txt b/gromacs/gromacs-2023.x/CMakeLists.txt
deleted file mode 100644
index 551c252d3..000000000
--- a/gromacs/gromacs-2023.x/CMakeLists.txt
+++ /dev/null
@@ -1,35 +0,0 @@
-#
-# This file is part of the GROMACS molecular simulation package.
-#
-# Copyright 2014- The GROMACS Authors
-# and the project initiators Erik Lindahl, Berk Hess and David van der Spoel.
-# Consult the AUTHORS/COPYING files and https://www.gromacs.org for details.
-#
-# GROMACS is free software; you can redistribute it and/or
-# modify it under the terms of the GNU Lesser General Public License
-# as published by the Free Software Foundation; either version 2.1
-# of the License, or (at your option) any later version.
-#
-# GROMACS is distributed in the hope that it will be useful,
-# but WITHOUT ANY WARRANTY; without even the implied warranty of
-# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
-# Lesser General Public License for more details.
-#
-# You should have received a copy of the GNU Lesser General Public
-# License along with GROMACS; if not, see
-# https://www.gnu.org/licenses, or write to the Free Software Foundation,
-# Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
-#
-# If you want to redistribute modifications to GROMACS, please
-# consider that scientific software is very special. Version
-# control is crucial - bugs must be traceable. We will be happy to
-# consider code for inclusion in the official distribution, but
-# derived work must not be called official GROMACS. Details are found
-# in the README & COPYING files - if they are missing, get the
-# official version at https://www.gromacs.org.
-#
-# To help us fund GROMACS development, we humbly ask that you cite
-# the research papers on the package. Check out https://www.gromacs.org.
-
-gmx_add_libgromacs_sources(colvarproxy_gromacs.cpp)
-
diff --git a/gromacs/gromacs-2023.x/colvarproxy_gromacs.cpp b/gromacs/gromacs-2023.x/colvarproxy_gromacs.cpp
deleted file mode 100644
index 3a3cd1d08..000000000
--- a/gromacs/gromacs-2023.x/colvarproxy_gromacs.cpp
+++ /dev/null
@@ -1,580 +0,0 @@
-/// -*- c++ -*-
-
-#include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cerrno>
-
-
-#include "gromacs/math/units.h"
-#include "gromacs/mdtypes/inputrec.h"
-#include "gromacs/mdtypes/forceoutput.h"
-#include "gromacs/mdtypes/enerdata.h"
-#include "gromacs/pbcutil/pbc.h"
-#include "gromacs/utility/fatalerror.h"
-#include "gromacs/utility/futil.h"
-#include "gromacs/mdtypes/commrec.h"
-#include "gromacs/domdec/domdec_struct.h"
-#include "gromacs/gmxlib/network.h"
-#include "gromacs/domdec/ga2la.h"
-#include "gromacs/mdtypes/colvarshistory.h"
-#include "gromacs/topology/ifunc.h"
-#include "gromacs/topology/mtop_util.h"
-#include "gromacs/mdlib/broadcaststructs.h"
-
-
-#include "colvarproxy_gromacs.h"
-
-
-//************************************************************
-// colvarproxy_gromacs
-colvarproxy_gromacs::colvarproxy_gromacs() : colvarproxy() {}
-
-// Colvars Initialization
-void colvarproxy_gromacs::init(t_inputrec *ir, int64_t step, const gmx_mtop_t &mtop,
-                               ObservablesHistory* oh,
-                               const std::string &prefix,
-                               gmx::ArrayRef<const std::string> filenames_config,
-                               const std::string &filename_restart,
-                               const t_commrec *cr,
-                               const rvec x[],
-                               rvec **xa_old_whole_colvars_state_p,
-                               int *n_colvars_atoms_state_p) {
-
-
-  // Initialize colvars.
-  first_timestep = true;
-  restart_frequency_s = 0;
-
-  // User-scripted forces are not available in GROMACS
-  have_scripts = false;
-
-  angstrom_value_ = 0.1;
-
-  boltzmann_ = gmx::c_boltz;
-
-  // Get the thermostat temperature.
-  // NOTE: Considers only the first temperature coupling group!
-  set_target_temperature(ir->opts.ref_t[0]);
-
-  // GROMACS random number generation.
-  // Seed with the mdp parameter ld_seed, the Langevin dynamics seed.
-  rng.seed(ir->ld_seed);
-
-  /// Handle input filenames and prefix/suffix for colvars files.
-  ///
-  /// filename_config is the colvars configuration file collected from "-colvars" option.
-  /// The output prefix will be the prefix of Gromacs log filename.
-  /// or "output" otherwise.
-  ///
-  /// For restart, 'filename_restart' is the colvars input file for restart,
-  /// set by the "-cv_restart" option. It will be NULL otherwise.
-  ///
-
-  if(!prefix.empty())
-  {
-    output_prefix_str = prefix;
-  }
-  else {
-    output_prefix_str = "output";
-  }
-
-  restart_output_prefix_str = prefix + ".restart";
-
-  colvars_restart = false;
-
-  if(!filename_restart.empty())
-  {
-    colvars_restart = true;
-    input_prefix_str = filename_restart;
-    // Don't strip the input_prefix_str because colvarmodule.cpp doesn't know that restart file from GROMACS needs the .dat extension.
-  }
-
-  // Retrieve masses and charges from input file
-  updated_masses_ = updated_charges_ = true;
-
-  // Get GROMACS timestep (picosecond to femtosecond)
-  set_integration_timestep(ir->delta_t * 1000.0);
-  // Retrieve the topology of all atoms
-  gmx_atoms = gmx_mtop_global_atoms(mtop);
-
-  // Read configuration file and set up the proxy only on the MAIN node.
-  if (MAIN(cr))
-  {
-
-    // initiate module: this object will be the communication proxy
-    // colvarmodule pointer is only defined on the MAIN due to the static pointer to colvarproxy.
-    colvars = new colvarmodule(this);
-
-    version_int = get_version_from_string(COLVARPROXY_VERSION);
-
-    colvars->cite_feature("GROMACS engine");
-    colvars->cite_feature("Colvars-GROMACS interface");
-
-    if (cvm::debug()) {
-      log("Initializing the colvars proxy object.\n");
-    }
-
-    cvm::log("Using GROMACS interface, version "+
-      cvm::to_str(COLVARPROXY_VERSION)+".\n");
-
-    auto i = filenames_config.begin();
-    for(; i != filenames_config.end(); ++i) {
-        add_config("configfile", i->c_str());
-    }
-
-    colvarproxy::parse_module_config();
-    colvars->update_engine_parameters();
-    colvars->setup_input();
-
-    // Citation Reporter
-    cvm::log(std::string("\n")+colvars->feature_report(0)+std::string("\n"));
-
-    colvars->setup_output();
-
-    if (step != 0) {
-      cvm::log("Initializing step number to "+cvm::to_str(step)+".\n");
-    }
-
-    colvars->it = colvars->it_restart = step;
-
-
-  } // end MAIN
-
-
-  // MPI initialisation
-
-  // Initialise attributs for the MPI communication
-  if(MAIN(cr)) {
-    // Retrieve the number of colvar atoms
-    n_colvars_atoms = atoms_ids.size();
-    // Copy their global indices
-    ind = atoms_ids.data(); // This has to be updated if the vector is reallocated
-  }
-
-
-  if(PAR(cr)) {
-    // Let the other nodes know the number of colvar atoms.
-    block_bc(cr->mpi_comm_mygroup, n_colvars_atoms);
-
-    // Initialise atoms_new_colvar_forces on non-MAIN nodes
-    if(!MAIN(cr)) {
-      atoms_new_colvar_forces.reserve(n_colvars_atoms);
-    }
-  }
-
-  snew(x_colvars_unwrapped,         n_colvars_atoms);
-  snew(xa_ind,       n_colvars_atoms);
-  snew(xa_shifts,    n_colvars_atoms);
-  snew(xa_eshifts,   n_colvars_atoms);
-  snew(xa_old_whole, n_colvars_atoms);
-  snew(f_colvars,    n_colvars_atoms);
-
-  // Prepare data
-
-  // Manage restart with .cpt
-  if (MAIN(cr))
-  {
-      /* colvarsHistory is the struct holding the data saved in the cpt
-
-       If we dont start with from a .cpt, prepare the colvarsHistory struct for proper .cpt writing,
-       If we did start from .cpt, we copy over the last whole structures from .cpt,
-       In any case, for subsequent checkpoint writing, we set the pointers (xa_old_whole_p) in
-       the xa_old_whole arrays, which contain the correct PBC representation of
-       colvars atoms at the last time step.
-      */
-
-      if (oh->colvarsHistory == nullptr)
-      {
-          oh->colvarsHistory = std::make_unique<colvarshistory_t>(colvarshistory_t{});
-      }
-      colvarshistory_t *colvarshist = oh->colvarsHistory.get();
-
-
-      snew(colvarshist->xa_old_whole_p, n_colvars_atoms);
-
-      /* We always need the last whole positions such that
-      * in the next time step we can make the colvars atoms whole again in PBC */
-      if (colvarshist->bFromCpt)
-      {
-          for (int i = 0; i < n_colvars_atoms; i++)
-            {
-                copy_rvec(colvarshist->xa_old_whole[i], xa_old_whole[i]);
-            }
-      }
-      else
-      {
-          colvarshist->n_atoms = n_colvars_atoms;
-          for (int i = 0; i < n_colvars_atoms; i++)
-          {
-              int ii = ind[i];
-              copy_rvec(x[ii], xa_old_whole[i]);
-          }
-      }
-
-      /* For subsequent checkpoint writing, set the pointers (xa_old_whole_p) to the xa_old_whole
-      * arrays that get updated at every NS step */
-      colvarshist->xa_old_whole_p = xa_old_whole;
-      //Initialize number of colvars atoms from the global state
-      *n_colvars_atoms_state_p = n_colvars_atoms;
-      // Point the shifts array from the  global state to the local shifts array
-      *xa_old_whole_colvars_state_p = xa_old_whole;
-  }
-
-
-  // Communicate initial coordinates and global indices to all processes
-  if (PAR(cr))
-  {
-    nblock_bc(cr->mpi_comm_mygroup, n_colvars_atoms, xa_old_whole);
-    snew_bc(MAIN(cr), ind, n_colvars_atoms);
-    nblock_bc(cr->mpi_comm_mygroup, n_colvars_atoms, ind);
-  }
-
-  // Serial Run
-  if (!PAR(cr))
-  {
-    nat_loc = n_colvars_atoms;
-    nalloc_loc = n_colvars_atoms;
-    ind_loc = ind;
-
-    // xa_ind[i] needs to be set to i for serial runs
-    for (int i = 0; i < n_colvars_atoms; i++)
-    {
-        xa_ind[i] = i;
-    }
-  }
-
-  if (MAIN(cr) && cvm::debug()) {
-    cvm::log ("atoms_ids = "+cvm::to_str (atoms_ids)+"\n");
-    cvm::log ("atoms_refcount = "+cvm::to_str (atoms_refcount)+"\n");
-    cvm::log ("positions = "+cvm::to_str (atoms_positions)+"\n");
-    cvm::log ("atoms_new_colvar_forces = "+cvm::to_str (atoms_new_colvar_forces)+"\n");
-    cvm::log (cvm::line_marker);
-    log("done initializing the colvars proxy object.\n");
-  }
-
-
-} // End colvars initialization.
-
-
-colvarproxy_gromacs::~colvarproxy_gromacs()
-{}
-
-void colvarproxy_gromacs::finish(const t_commrec *cr)
-{
-  if(MAIN(cr)) {
-    colvars->write_restart_file(output_prefix_str+".colvars.state");
-    colvars->write_output_files();
-  }
-}
-
-cvm::real colvarproxy_gromacs::rand_gaussian()
-{
-  return  normal_distribution(rng);
-}
-
-size_t colvarproxy_gromacs::restart_frequency()
-{
-  return restart_frequency_s;
-}
-
-// **************** PERIODIC BOUNDARY CONDITIONS ****************
-//  Get the PBC-aware distance vector between two positions
-cvm::rvector colvarproxy_gromacs::position_distance (cvm::atom_pos const &pos1,
-                                                     cvm::atom_pos const &pos2) const
-{
-  rvec r1, r2, dr;
-  r1[0] = pos1.x;
-  r1[1] = pos1.y;
-  r1[2] = pos1.z;
-  r2[0] = pos2.x;
-  r2[1] = pos2.y;
-  r2[2] = pos2.z;
-
-  pbc_dx(&gmx_pbc, r2, r1, dr);
-  return cvm::atom_pos( dr[0], dr[1], dr[2] );
-}
-
-
-void colvarproxy_gromacs::log (std::string const &message)
-{
-  std::istringstream is(message);
-  std::string line;
-  while (std::getline(is, line))
-    // Gromacs prints messages on the stderr FILE
-    fprintf(stderr, "colvars: %s\n", line.c_str());
-}
-
-void colvarproxy_gromacs::error (std::string const &message)
-{
-  // In GROMACS, all errors are fatal.
-  fatal_error (message);
-}
-
-void colvarproxy_gromacs::fatal_error (std::string const &message)
-{
-  log(message);
-  if (!cvm::debug())
-    log("If this error message is unclear, "
-	"try recompiling with -DCOLVARS_DEBUG.\n");
-  gmx_fatal(FARGS,"Error in collective variables module.\n");
-}
-
-void colvarproxy_gromacs::exit (std::string const gmx_unused &message)
-{
-  gmx_fatal(FARGS,"SUCCESS: %s\n", message.c_str());
-}
-
-int colvarproxy_gromacs::load_atoms (char const gmx_unused *filename, std::vector<cvm::atom> gmx_unused &atoms,
-                                     std::string const gmx_unused &pdb_field, double const gmx_unused pdb_field_value)
-{
-  cvm::error("Selecting collective variable atoms "
-		   "from a PDB file is currently not supported.\n");
-  return COLVARS_NOT_IMPLEMENTED;
-}
-
-int colvarproxy_gromacs::load_coords (char const gmx_unused *filename, std::vector<cvm::atom_pos> gmx_unused &pos,
-                                      const std::vector<int> gmx_unused &indices, std::string const gmx_unused &pdb_field_str,
-                                      double const gmx_unused pdb_field_value)
-{
-  cvm::error("Loading atoms coordinates from a PDB or GRO file is currently not supported."
-             "Please use an XYZ file.\n");
-  return COLVARS_NOT_IMPLEMENTED;
-}
-
-int colvarproxy_gromacs::set_unit_system(std::string const &units_in, bool /*colvars_defined*/)
-{
-  if (units_in != "gromacs") {
-    cvm::error("Specified unit system \"" + units_in + "\" is unsupported in Gromacs. Supported units are \"gromacs\" (nm, kJ/mol).\n");
-    return COLVARS_ERROR;
-  }
-  return COLVARS_OK;
-}
-
-int colvarproxy_gromacs::backup_file (char const *filename)
-{
-  // Incremental gromacs backup system will be use only for those file
-  if (std::string(filename).rfind(std::string(".colvars.traj")) != std::string::npos) {
-
-    // GROMACS function
-    make_backup(filename);
-
-  // Otherwise, just keep one backup.
-  } else {
-
-    //Handle filename of the backup file
-    const char *extension = ".old";
-    char *backup = new char[strlen(filename)+strlen(extension)+1];
-    strcpy(backup, filename);
-    strcat(backup, extension);
-
-    gmx_file_copy(filename, backup, FALSE);
-
-    delete [] backup;
-
-  }
-  return COLVARS_OK;
-}
-
-
-void colvarproxy_gromacs::update_data(const t_commrec *cr, int64_t const step, t_pbc const &pbc, const matrix box, bool bNS)
-{
-
-  if (MAIN(cr)) {
-
-    if(cvm::debug()) {
-      cvm::log(cvm::line_marker);
-      cvm::log("colvarproxy_gromacs, step no. "+cvm::to_str(colvars->it)+"\n"+
-              "Updating internal data.\n");
-    }
-
-    // step update on MAIN only due to the call of colvars pointer.
-    if (first_timestep) {
-      first_timestep = false;
-    } else {
-      if ( step - previous_gmx_step == 1 )
-        colvars->it++;
-      // Other cases?
-    }
-  } // end MAIN
-
-  gmx_pbc = pbc;
-  gmx_box = box;
-  gmx_bNS = bNS;
-
-  previous_gmx_step = step;
-
-  // Prepare data for MPI communication
-  if(PAR(cr) && bNS) {
-    dd_make_local_group_indices(cr->dd->ga2la.get(), n_colvars_atoms, ind, &nat_loc, &ind_loc, &nalloc_loc, xa_ind);
-  }
-}
-
-
-void colvarproxy_gromacs::calculateForces(
-                    const gmx::ForceProviderInput &forceProviderInput,
-                    gmx::ForceProviderOutput      *forceProviderOutput)
-{
-
-  const t_commrec *cr           = &(forceProviderInput.cr_);
-  // Local atom coords
-  const gmx::ArrayRef<const gmx::RVec> x  = forceProviderInput.x_;
-  // Local atom coords (coerced into into old gmx type)
-  const rvec *x_pointer          = &(x.data()->as_vec());
-
-
-  // Eventually there needs to be an interface to update local data upon neighbor search
-  // We could check if by chance all atoms are in one node, and skip communication
-  communicate_group_positions(cr, x_colvars_unwrapped, xa_shifts, xa_eshifts,
-                              gmx_bNS, x_pointer, n_colvars_atoms, nat_loc,
-                              ind_loc, xa_ind, xa_old_whole, gmx_box);
-
-  // Communicate_group_positions takes care of removing shifts (unwrapping)
-  // in single node jobs, communicate_group_positions() is efficient and adds no overhead
-
-  if (MAIN(cr))
-  {
-    // On non-MAIN nodes, jump directly to applying the forces
-
-    // Zero the forces on the atoms, so that they can be accumulated by the colvars.
-    for (size_t i = 0; i < atoms_new_colvar_forces.size(); i++) {
-      atoms_new_colvar_forces[i].x = atoms_new_colvar_forces[i].y = atoms_new_colvar_forces[i].z = 0.0;
-    }
-
-    // Get the atom positions from the Gromacs array.
-    for (size_t i = 0; i < atoms_ids.size(); i++) {
-      atoms_positions[i] = cvm::rvector(x_colvars_unwrapped[i][0], x_colvars_unwrapped[i][1], x_colvars_unwrapped[i][2]);
-    }
-
-    bias_energy = 0.0;
-    // Call the collective variable module to fill atoms_new_colvar_forces
-    if (colvars->calc() != COLVARS_OK) {
-      cvm::error("Error calling colvars->calc()\n");
-    }
-
-    // Copy the forces to C array for broadcasting
-    for (int i = 0; i < n_colvars_atoms; i++)
-    {
-      f_colvars[i][0] = atoms_new_colvar_forces[i].x;
-      f_colvars[i][1] = atoms_new_colvar_forces[i].y;
-      f_colvars[i][2] = atoms_new_colvar_forces[i].z;
-    }
-
-    forceProviderOutput->enerd_.term[F_COM_PULL] += bias_energy;
-  } // MAIN node
-
-  //Broadcast the forces to all the nodes
-  if (PAR(cr))
-  {
-    nblock_bc(cr->mpi_comm_mygroup, n_colvars_atoms, f_colvars);
-  }
-
-  const gmx::ArrayRef<gmx::RVec> &f_out = forceProviderOutput->forceWithVirial_.force_;
-  matrix local_colvars_virial = { { 0 } };
-  const bool computeVirial = forceProviderOutput->forceWithVirial_.computeVirial_;
-
-  // Pass the applied forces back to GROMACS
-  for (int i = 0; i < n_colvars_atoms; i++)
-  {
-    int i_global = ind[i];
-
-    // check if this is a local atom and find out locndx
-    if (PAR(cr)) {
-      const int *locndx = cr->dd->ga2la->findHome(i_global);
-      if (locndx) {
-        f_out[*locndx] += f_colvars[i];
-        if (computeVirial) {
-          add_virial_term(local_colvars_virial, f_colvars[i], x_colvars_unwrapped[i]);
-        }
-      }
-      // Do nothing if atom is not local
-    } else { // Non MPI-parallel
-      f_out[i_global] += f_colvars[i];
-      if (computeVirial) {
-        add_virial_term(local_colvars_virial, f_colvars[i], x_colvars_unwrapped[i]);
-      }
-    }
-  }
-
-  if (computeVirial) {
-    forceProviderOutput->forceWithVirial_.addVirialContribution(local_colvars_virial);
-  }
-  return;
-}
-
-
-void colvarproxy_gromacs::add_virial_term(matrix vir, rvec const f, gmx::RVec const x)
-{
-  for (int j = 0; j < DIM; j++) {
-    for (int m = 0; m < DIM; m++) {
-      vir[j][m] -= 0.5 * f[j] * x[m];
-    }
-  }
-}
-
-
-// Pass restraint energy value for current timestep to MD engine
-void colvarproxy_gromacs::add_energy (cvm::real energy)
-{
-  bias_energy += energy;
-}
-
-// **************** ATOMS ****************
-
-int colvarproxy_gromacs::check_atom_id(int atom_number)
-{
-  // GROMACS uses zero-based arrays.
-  int const aid = (atom_number-1);
-
-  if (cvm::debug())
-    log("Adding atom "+cvm::to_str(atom_number)+
-        " for collective variables calculation.\n");
-
-  if ( (aid < 0) || (aid >= gmx_atoms.nr) ) {
-    cvm::error("Error: invalid atom number specified, "+
-               cvm::to_str(atom_number)+"\n", COLVARS_INPUT_ERROR);
-    return COLVARS_INPUT_ERROR;
-  }
-
-  return aid;
-}
-
-
-int colvarproxy_gromacs::init_atom(int atom_number)
-{
-  // GROMACS uses zero-based arrays.
-  int aid = atom_number-1;
-
-  for (size_t i = 0; i < atoms_ids.size(); i++) {
-    if (atoms_ids[i] == aid) {
-      // this atom id was already recorded
-      atoms_refcount[i] += 1;
-      return i;
-    }
-  }
-
-  aid = check_atom_id(atom_number);
-
-  if(aid < 0) {
-    return COLVARS_INPUT_ERROR;
-  }
-
-  int const index = add_atom_slot(aid);
-  update_atom_properties(index);
-  return index;
-}
-
-void colvarproxy_gromacs::update_atom_properties(int index)
-{
-
-  // update mass
-  double const mass = gmx_atoms.atom[atoms_ids[index]].m;
-  if (mass <= 0.001) {
-    this->log("Warning: near-zero mass for atom "+
-              cvm::to_str(atoms_ids[index]+1)+
-              "; expect unstable dynamics if you apply forces to it.\n");
-  }
-  atoms_masses[index] = mass;
-  // update charge
-  atoms_charges[index] = gmx_atoms.atom[atoms_ids[index]].q;
-}
diff --git a/gromacs/gromacs-2023.x/colvarproxy_gromacs.h b/gromacs/gromacs-2023.x/colvarproxy_gromacs.h
deleted file mode 100644
index 4aeb7bc5e..000000000
--- a/gromacs/gromacs-2023.x/colvarproxy_gromacs.h
+++ /dev/null
@@ -1,144 +0,0 @@
-/// -*- c++ -*-
-/* Based on Jeff Comer's old code */
-#ifndef GMX_COLVARS_COLVARPROXY_GROMACS_H
-#define GMX_COLVARS_COLVARPROXY_GROMACS_H
-
-#include "colvarmodule.h"
-#include "colvaratoms.h"
-#include "colvarproxy.h"
-#include "gromacs/random/tabulatednormaldistribution.h"
-#include "gromacs/random/threefry.h"
-#include "gromacs/mdtypes/forceoutput.h"
-#include "gromacs/mdlib/groupcoord.h"
-#include "gromacs/mdtypes/iforceprovider.h"
-#include "gromacs/mdtypes/observableshistory.h"
-#include "gromacs/topology/atoms.h"
-#include "colvarproxy_gromacs_version.h"
-
-/// \brief Communication between colvars and Gromacs (implementation of
-/// \link colvarproxy \endlink)
-class colvarproxy_gromacs : public colvarproxy, public gmx::IForceProvider {
-public:
-  // GROMACS structures.
-  //PBC struct
-  t_pbc gmx_pbc;
-  //Box
-  const real (*gmx_box)[3];
-  //
-  t_atoms gmx_atoms;
-protected:
-  bool first_timestep;
-
-  bool colvars_restart;
-  std::string config_file;
-  size_t restart_frequency_s;
-  int64_t previous_gmx_step;
-  double bias_energy;
-
-  bool gmx_bNS; // Is this a neighbor-search step? Eventually will become unnecessary
-
-  // GROMACS random number generation.
-  gmx::DefaultRandomEngine           rng;   // gromacs random number generator
-  gmx::TabulatedNormalDistribution<> normal_distribution;
-
-
-  // Node-local bookkepping data
-  //! Total number of Colvars atoms
-  int        n_colvars_atoms = 0;
-  //! Part of the atoms that are local.
-  int        nat_loc = 0;
-  //! Global indices of the Colvars atoms.
-  int       *ind = nullptr;
-  //! Local indices of the Colvars atoms.
-  int       *ind_loc = nullptr;
-  //! Allocation size for ind_loc.
-  int        nalloc_loc = 0;
-  //! Unwrapped positions for all Colvars atoms, communicated to all nodes.
-  rvec      *x_colvars_unwrapped = nullptr;
-  //! Shifts for all Colvars atoms, to make molecule(s) whole.
-  ivec      *xa_shifts = nullptr;
-  //! Extra shifts since last DD step.
-  ivec      *xa_eshifts = nullptr;
-  //! Old positions for all Colvars atoms on master.
-  rvec      *xa_old_whole = nullptr;
-  //! Position of each local atom in the collective array.
-  int       *xa_ind = nullptr;
-  //! Bias forces on all Colvars atoms
-  rvec      *f_colvars = nullptr;
-public:
-  friend class cvm::atom;
-  colvarproxy_gromacs();
-  ~colvarproxy_gromacs();
-
-  // Initialize colvars.
-  void init(t_inputrec *gmx_inp, int64_t step, const gmx_mtop_t &mtop, ObservablesHistory* oh,
-            const std::string &prefix, gmx::ArrayRef<const std::string> filenames_config,
-            const std::string &filename_restart, const t_commrec *cr,
-            const rvec x[], rvec **xa_old_whole_colvars_state_p, int *n_colvars_atoms_state_p);
-
-  void dd_make_local_atoms(const t_commrec *cr);
-  // Called each step before evaluating the force provider
-  // Should eventually be replaced by the MDmodule interface?
-  void update_data(const t_commrec *cr, int64_t const step, t_pbc const &pbc, const matrix box, bool bNS);
-  /*! \brief
-    * Computes forces.
-    *
-    * \param[in]    forceProviderInput    struct that collects input data for the force providers
-    * \param[in,out] forceProviderOutput   struct that collects output data of the force providers
-    */
-  virtual void calculateForces(const gmx::ForceProviderInput &forceProviderInput,
-                                gmx::ForceProviderOutput      *forceProviderOutput);
-
-  // Compute virial tensor for position r and force f, and add to matrix vir
-  void add_virial_term(matrix vir, rvec const f, gmx::RVec const r);
-
-  void add_energy (cvm::real energy);
-  void finish(const t_commrec *cr);
-
-  // **************** SYSTEM-WIDE PHYSICAL QUANTITIES ****************
-  cvm::real rand_gaussian();
-  // **************** SIMULATION PARAMETERS ****************
-  size_t restart_frequency();
-  std::string restart_output_prefix();
-  std::string output_prefix();
-  // **************** PERIODIC BOUNDARY CONDITIONS ****************
-  cvm::rvector position_distance (cvm::atom_pos const &pos1,
-                                  cvm::atom_pos const &pos2) const;
-
-  // **************** INPUT/OUTPUT ****************
-  /// Print a message to the main log
-  void log (std::string const &message);
-  /// Print a message to the main log and let the rest of the program handle the error
-  void error (std::string const &message);
-  /// Print a message to the main log and exit with error code
-  void fatal_error (std::string const &message);
-  /// Print a message to the main log and exit normally
-  void exit (std::string const &message);
-  /// Request to set the units used internally by Colvars
-  int set_unit_system(std::string const &units_in, bool colvars_defined);
-  int backup_file (char const *filename);
-  /// Read atom identifiers from a file \param filename name of
-  /// the file (usually a PDB) \param atoms array to which atoms read
-  /// from "filename" will be appended \param pdb_field (optiona) if
-  /// "filename" is a PDB file, use this field to determine which are
-  /// the atoms to be set
-  int load_atoms (char const *filename,
-                           std::vector<cvm::atom> &atoms,
-                           std::string const &pdb_field,
-                           double const pdb_field_value = 0.0);
-  /// Load the coordinates for a group of atoms from a file
-  /// (usually a PDB); if "pos" is already allocated, the number of its
-  /// elements must match the number of atoms in "filename"
-  int load_coords (char const *filename,
-                            std::vector<cvm::atom_pos> &pos,
-                            const std::vector<int> &indices,
-                            std::string const &pdb_field,
-                            double const pdb_field_value = 0.0);
-
-  int init_atom(int atom_number);
-
-  int check_atom_id(int atom_number);
-  void update_atom_properties(int index);
-};
-
-#endif
diff --git a/gromacs/gromacs-mdmodules.patch b/gromacs/gromacs-mdmodules.patch
new file mode 100644
index 000000000..e69de29bb
diff --git a/gromacs/gromacs-mdmodules/CMakeLists2.txt.diff b/gromacs/gromacs-mdmodules/CMakeLists2.txt.diff
deleted file mode 100644
index 84b281819..000000000
--- a/gromacs/gromacs-mdmodules/CMakeLists2.txt.diff
+++ /dev/null
@@ -1,13 +0,0 @@
-diff --git a/CMakeLists.txt b/CMakeLists.txt
-index 3681e50c8c..108c35e8f5 100644
---- a/CMakeLists.txt
-+++ b/CMakeLists.txt
-@@ -684,6 +684,8 @@ include(gmxManageLmfit)
- 
- include(gmxManageMuparser)
- 
-+include(gmxManageLepton)
-+
- include(gmxManageColvars)
- 
- include(gmxManagePlumed)
diff --git a/gromacs/gromacs-mdmodules/gmxManageColvars.cmake.diff b/gromacs/gromacs-mdmodules/gmxManageColvars.cmake.diff
deleted file mode 100644
index 98240e806..000000000
--- a/gromacs/gromacs-mdmodules/gmxManageColvars.cmake.diff
+++ /dev/null
@@ -1,31 +0,0 @@
-diff --git a/cmake/gmxManageColvars.cmake b/cmake/gmxManageColvars.cmake
-index 4f8b1eba98..735d9e752b 100644
---- a/cmake/gmxManageColvars.cmake
-+++ b/cmake/gmxManageColvars.cmake
-@@ -38,6 +38,19 @@ gmx_option_multichoice(GMX_USE_COLVARS
-     INTERNAL NONE)
- mark_as_advanced(GMX_USE_COLVARS)
- 
-+function(gmx_set_colvars_torch)
-+  find_package(Torch)
-+  if (Torch_FOUND)
-+    message(STATUS "Torch found, enabling for Colvars")
-+    set_property(TARGET colvars_objlib PROPERTY CXX_STANDARD 17)
-+    target_compile_definitions(colvars_objlib PRIVATE -DTORCH)
-+    target_compile_options(colvars_objlib PRIVATE ${CMAKE_CXX_FLAGS} ${TORCH_CXX_FLAGS})
-+    target_include_directories(colvars_objlib PRIVATE ${TORCH_INCLUDE_DIRS})
-+    target_link_libraries(libgromacs PRIVATE "${TORCH_LIBRARIES}")
-+  endif()
-+endfunction()
-+
-+
- function(gmx_manage_colvars)
-     if(GMX_USE_COLVARS STREQUAL "INTERNAL")
-         # Create an object library for the colvars sources
-@@ -68,5 +81,6 @@ function(gmx_manage_colvars)
- 
-         set(GMX_HAVE_COLVARS 0 CACHE INTERNAL "Is colvars found?")
-     endif()
-+    gmx_set_colvars_torch()
-     mark_as_advanced(GMX_HAVE_COLVARS)
- endfunction()
diff --git a/gromacs/gromacs-mdmodules/applied_forces/colvars/CMakeLists.txt b/gromacs/src/applied_forces/colvars/CMakeLists.txt
similarity index 100%
rename from gromacs/gromacs-mdmodules/applied_forces/colvars/CMakeLists.txt
rename to gromacs/src/applied_forces/colvars/CMakeLists.txt
diff --git a/gromacs/gromacs-mdmodules/applied_forces/colvars/colvarproxygromacs.cpp b/gromacs/src/applied_forces/colvars/colvarproxygromacs.cpp
similarity index 100%
rename from gromacs/gromacs-mdmodules/applied_forces/colvars/colvarproxygromacs.cpp
rename to gromacs/src/applied_forces/colvars/colvarproxygromacs.cpp
diff --git a/gromacs/gromacs-mdmodules/applied_forces/colvars/colvarproxygromacs.h b/gromacs/src/applied_forces/colvars/colvarproxygromacs.h
similarity index 100%
rename from gromacs/gromacs-mdmodules/applied_forces/colvars/colvarproxygromacs.h
rename to gromacs/src/applied_forces/colvars/colvarproxygromacs.h
diff --git a/gromacs/gromacs-mdmodules/applied_forces/colvars/colvarsMDModule.cpp b/gromacs/src/applied_forces/colvars/colvarsMDModule.cpp
similarity index 83%
rename from gromacs/gromacs-mdmodules/applied_forces/colvars/colvarsMDModule.cpp
rename to gromacs/src/applied_forces/colvars/colvarsMDModule.cpp
index 8d0625289..ed77fae55 100644
--- a/gromacs/gromacs-mdmodules/applied_forces/colvars/colvarsMDModule.cpp
+++ b/gromacs/src/applied_forces/colvars/colvarsMDModule.cpp
@@ -49,6 +49,7 @@
 #include "gromacs/domdec/localatomsetmanager.h"
 #include "gromacs/fileio/checkpoint.h"
 #include "gromacs/mdrunutility/mdmodulesnotifiers.h"
+#include "gromacs/mdrunutility/multisim.h"
 #include "gromacs/mdtypes/commrec.h"
 #include "gromacs/mdtypes/iforceprovider.h"
 #include "gromacs/mdtypes/imdmodule.h"
@@ -97,7 +98,7 @@ class ColvarsMDModule final : public IMDModule
      *     KeyValueTreeObjectBuilder as parameter
      *   - Acess topology using gmx_mtop_t notification
      *   - Access MDLogger for notifications output
-     *   - Access warninp for for grompp warnings output
+     *   - Access warning for for grompp warnings output
      *   - Coordinates, PBC and box for setting up the proxy
      */
     void subscribeToPreProcessingNotifications(MDModulesNotifiers* notifier) override
@@ -109,33 +110,28 @@ class ColvarsMDModule final : public IMDModule
         }
 
         // Writing internal parameters during pre-processing
-        const auto writeInternalParametersFunction = [this](KeyValueTreeObjectBuilder treeBuilder) {
-            colvarsOptions_.writeInternalParametersToKvt(treeBuilder);
-        };
+        const auto writeInternalParametersFunction = [this](KeyValueTreeObjectBuilder treeBuilder)
+        { colvarsOptions_.writeInternalParametersToKvt(treeBuilder); };
         notifier->preProcessingNotifier_.subscribe(writeInternalParametersFunction);
 
         // Access of the topology during pre-processing
-        const auto processTopologyFunction = [this](gmx_mtop_t* mtop) {
-            colvarsOptions_.processTopology(mtop);
-        };
+        const auto processTopologyFunction = [this](gmx_mtop_t* mtop)
+        { colvarsOptions_.processTopology(mtop); };
         notifier->preProcessingNotifier_.subscribe(processTopologyFunction);
 
         // Set Logger during pre-processing
-        const auto setLoggerFunction = [this](const MDLogger& logger) {
-            colvarsOptions_.setLogger(logger);
-        };
+        const auto setLoggerFunction = [this](const MDLogger& logger)
+        { colvarsOptions_.setLogger(logger); };
         notifier->preProcessingNotifier_.subscribe(setLoggerFunction);
 
         //  Notification of the Coordinates, box and pbc during pre-processing
-        const auto processCoordinatesFunction = [this](const CoordinatesAndBoxPreprocessed& coord) {
-            colvarsOptions_.processCoordinates(coord);
-        };
+        const auto processCoordinatesFunction = [this](const CoordinatesAndBoxPreprocessed& coord)
+        { colvarsOptions_.processCoordinates(coord); };
         notifier->preProcessingNotifier_.subscribe(processCoordinatesFunction);
 
         //  Notification for the temperature
-        const auto processTemperatureFunction = [this](const EnsembleTemperature& temp) {
-            colvarsOptions_.processTemperature(temp);
-        };
+        const auto processTemperatureFunction = [this](const EnsembleTemperature& temp)
+        { colvarsOptions_.processTemperature(temp); };
         notifier->preProcessingNotifier_.subscribe(processTemperatureFunction);
     }
 
@@ -164,67 +160,61 @@ class ColvarsMDModule final : public IMDModule
         }
 
         // Reading internal parameters during simulation setup
-        const auto readInternalParametersFunction = [this](const KeyValueTreeObject& tree) {
-            colvarsOptions_.readInternalParametersFromKvt(tree);
-        };
+        const auto readInternalParametersFunction = [this](const KeyValueTreeObject& tree)
+        { colvarsOptions_.readInternalParametersFromKvt(tree); };
         notifier->simulationSetupNotifier_.subscribe(readInternalParametersFunction);
         // Retrieve the LocalAtomSetManager during simulation setup
-        const auto setLocalAtomManagerFunction = [this](LocalAtomSetManager* localAtomSetManager) {
-            this->ColvarsSimulationsParameters_.setLocalAtomSetManager(localAtomSetManager);
-        };
+        const auto setLocalAtomManagerFunction = [this](LocalAtomSetManager* localAtomSetManager)
+        { this->ColvarsSimulationsParameters_.setLocalAtomSetManager(localAtomSetManager); };
         notifier->simulationSetupNotifier_.subscribe(setLocalAtomManagerFunction);
 
         // constructing PBC during simulation setup
-        const auto setPeriodicBoundaryContionsFunction = [this](const PbcType& pbc) {
-            this->ColvarsSimulationsParameters_.setPeriodicBoundaryConditionType(pbc);
-        };
+        const auto setPeriodicBoundaryContionsFunction = [this](const PbcType& pbc)
+        { this->ColvarsSimulationsParameters_.setPeriodicBoundaryConditionType(pbc); };
         notifier->simulationSetupNotifier_.subscribe(setPeriodicBoundaryContionsFunction);
 
         // Retrieve the topology during simulation setup
-        const auto setTopologyFunction = [this](const gmx_mtop_t& mtop) {
-            this->ColvarsSimulationsParameters_.setTopology(mtop);
-        };
+        const auto setTopologyFunction = [this](const gmx_mtop_t& mtop)
+        { this->ColvarsSimulationsParameters_.setTopology(mtop); };
         notifier->simulationSetupNotifier_.subscribe(setTopologyFunction);
 
         // Retrieve the Communication Record during simulations setup
-        const auto setCommFunction = [this](const t_commrec& cr) {
-            this->ColvarsSimulationsParameters_.setComm(cr);
-        };
+        const auto setCommFunction = [this](const t_commrec& cr)
+        { this->ColvarsSimulationsParameters_.setComm(cr); };
         notifier->simulationSetupNotifier_.subscribe(setCommFunction);
 
+        // Retrieve the Multisim Record during simulations setup
+        const auto setMultisimFunction = [this](const gmx_multisim_t* ms)
+        { this->ColvarsSimulationsParameters_.setMultisim(ms); };
+        notifier->simulationSetupNotifier_.subscribe(setMultisimFunction);
+
         // setting the simulation time step
-        const auto setSimulationTimeStepFunction = [this](const SimulationTimeStep& simulationTimeStep) {
-            this->ColvarsSimulationsParameters_.setSimulationTimeStep(simulationTimeStep.delta_t);
-        };
+        const auto setSimulationTimeStepFunction = [this](const SimulationTimeStep& simulationTimeStep)
+        { this->ColvarsSimulationsParameters_.setSimulationTimeStep(simulationTimeStep.delta_t); };
         notifier->simulationSetupNotifier_.subscribe(setSimulationTimeStepFunction);
         // Saving MDLogger during simulation setup
-        const auto setLoggerFunction = [this](const MDLogger& logger) {
-            this->ColvarsSimulationsParameters_.setLogger(logger);
-        };
+        const auto setLoggerFunction = [this](const MDLogger& logger)
+        { this->ColvarsSimulationsParameters_.setLogger(logger); };
         notifier->simulationSetupNotifier_.subscribe(setLoggerFunction);
 
-        const auto setEdrFileNameFunction = [this](const EdrOutputFilename& filename) {
-            colvarsOptions_.processEdrFilename(filename);
-        };
+        const auto setEdrFileNameFunction = [this](const EdrOutputFilename& filename)
+        { colvarsOptions_.processEdrFilename(filename); };
         notifier->simulationSetupNotifier_.subscribe(setEdrFileNameFunction);
 
         // writing checkpoint data
-        const auto checkpointDataWriting = [this](MDModulesWriteCheckpointData checkpointData) {
-            colvarsForceProvider_->writeCheckpointData(checkpointData, ColvarsModuleInfo::name_);
-        };
+        const auto checkpointDataWriting = [this](MDModulesWriteCheckpointData checkpointData)
+        { colvarsForceProvider_->writeCheckpointData(checkpointData, ColvarsModuleInfo::name_); };
         notifier->checkpointingNotifier_.subscribe(checkpointDataWriting);
 
         // reading checkpoint data
-        const auto checkpointDataReading = [this](MDModulesCheckpointReadingDataOnMain checkpointData) {
-            colvarsState_.readState(checkpointData.checkpointedData_, ColvarsModuleInfo::name_);
-        };
+        const auto checkpointDataReading = [this](MDModulesCheckpointReadingDataOnMain checkpointData)
+        { colvarsState_.readState(checkpointData.checkpointedData_, ColvarsModuleInfo::name_); };
         notifier->checkpointingNotifier_.subscribe(checkpointDataReading);
 
         // Handle the atoms redistributed signal
         const auto handleAtomsRedistributedSignal =
-                [this](const MDModulesAtomsRedistributedSignal& atomsRedistributedSignal) {
-                    colvarsForceProvider_->processAtomsRedistributedSignal(atomsRedistributedSignal);
-                };
+                [this](const MDModulesAtomsRedistributedSignal& atomsRedistributedSignal)
+        { colvarsForceProvider_->processAtomsRedistributedSignal(atomsRedistributedSignal); };
         notifier->simulationSetupNotifier_.subscribe(handleAtomsRedistributedSignal);
     }
 
@@ -251,11 +241,12 @@ class ColvarsMDModule final : public IMDModule
                     colvarsOptions_.colvarsSeed(),
                     ColvarsSimulationsParameters_.localAtomSetManager(),
                     ColvarsSimulationsParameters_.comm(),
+                    ColvarsSimulationsParameters_.ms(),
                     ColvarsSimulationsParameters_.simulationTimeStep(),
                     colvarsOptions_.colvarsAtomCoords(),
                     colvarsOptions_.colvarsOutputPrefix(),
                     colvarsState_);
-            forceProviders->addForceProvider(colvarsForceProvider_.get());
+            forceProviders->addForceProvider(colvarsForceProvider_.get(), "Colvars");
         }
     }
 
diff --git a/gromacs/gromacs-mdmodules/applied_forces/colvars/colvarsMDModule.h b/gromacs/src/applied_forces/colvars/colvarsMDModule.h
similarity index 100%
rename from gromacs/gromacs-mdmodules/applied_forces/colvars/colvarsMDModule.h
rename to gromacs/src/applied_forces/colvars/colvarsMDModule.h
diff --git a/gromacs/gromacs-mdmodules/applied_forces/colvars/colvarsMDModule_stub.cpp b/gromacs/src/applied_forces/colvars/colvarsMDModule_stub.cpp
similarity index 100%
rename from gromacs/gromacs-mdmodules/applied_forces/colvars/colvarsMDModule_stub.cpp
rename to gromacs/src/applied_forces/colvars/colvarsMDModule_stub.cpp
diff --git a/gromacs/gromacs-mdmodules/applied_forces/colvars/colvarsforceprovider.cpp b/gromacs/src/applied_forces/colvars/colvarsforceprovider.cpp
similarity index 97%
rename from gromacs/gromacs-mdmodules/applied_forces/colvars/colvarsforceprovider.cpp
rename to gromacs/src/applied_forces/colvars/colvarsforceprovider.cpp
index be8434572..6b94d9a43 100644
--- a/gromacs/gromacs-mdmodules/applied_forces/colvars/colvarsforceprovider.cpp
+++ b/gromacs/src/applied_forces/colvars/colvarsforceprovider.cpp
@@ -57,6 +57,7 @@
 #include "gromacs/math/vec.h"
 #include "gromacs/mdlib/broadcaststructs.h"
 #include "gromacs/mdlib/groupcoord.h"
+#include "gromacs/mdrunutility/multisim.h"
 #include "gromacs/mdtypes/commrec.h"
 #include "gromacs/mdtypes/enerdata.h"
 #include "gromacs/mdtypes/forceoutput.h"
@@ -65,6 +66,7 @@
 #include "gromacs/utility/arrayref.h"
 #include "gromacs/utility/basedefinitions.h"
 #include "gromacs/utility/exceptions.h"
+#include "gromacs/utility/gmxmpi.h"
 #include "gromacs/utility/keyvaluetree.h"
 #include "gromacs/utility/keyvaluetreebuilder.h"
 #include "gromacs/utility/smalloc.h"
@@ -173,6 +175,7 @@ ColvarsForceProvider::ColvarsForceProvider(const std::string& colvarsConfigStrin
                                            int                              seed,
                                            LocalAtomSetManager*             localAtomSetManager,
                                            const t_commrec*                 cr,
+                                           const gmx_multisim_t*            ms,
                                            double                           simulationTimeStep,
                                            const std::vector<RVec>&         colvarsCoords,
                                            const std::string&               outputPrefix,
@@ -236,6 +239,17 @@ ColvarsForceProvider::ColvarsForceProvider(const std::string& colvarsConfigStrin
     snew(fColvars, nColvarsAtoms);
     snew(xColvarsOldWhole, nColvarsAtoms);
 
+#if GMX_MPI
+    if (MAIN(cr))
+    {
+        if (isMultiSim(ms))
+        {
+            colvarproxy::set_replicas_mpi_communicator(ms->mainRanksComm_);
+        }
+    }
+#else
+    GMX_UNUSED_VALUE(ms);
+#endif
 
     // Check state status (did we read a cpt file?)
     if (MAIN(cr))
diff --git a/gromacs/gromacs-mdmodules/applied_forces/colvars/colvarsforceprovider.h b/gromacs/src/applied_forces/colvars/colvarsforceprovider.h
similarity index 98%
rename from gromacs/gromacs-mdmodules/applied_forces/colvars/colvarsforceprovider.h
rename to gromacs/src/applied_forces/colvars/colvarsforceprovider.h
index eb7666cba..028c17764 100644
--- a/gromacs/gromacs-mdmodules/applied_forces/colvars/colvarsforceprovider.h
+++ b/gromacs/src/applied_forces/colvars/colvarsforceprovider.h
@@ -61,6 +61,7 @@
 
 enum class PbcType : int;
 struct t_commrec;
+struct gmx_multisim_t;
 
 
 namespace gmx
@@ -182,6 +183,7 @@ class ColvarsForceProvider final : public ColvarProxyGromacs, public IForceProvi
      * \param[in] seed The colvars seed for random number generator
      * \param[in] localAtomSetManager Atom Manager to retrieve Colvars index atoms
      * \param[in] cr Communication Record
+     * \param[in] ms Multi-simulation record
      * \param[in] simulationTimeStep The simulation time step
      * \param[in] colvarsCoords The colvars atoms coordinates retrived from the TPR's KVT
      * \param[in] outputPrefix The prefix for output colvars files
@@ -196,6 +198,7 @@ class ColvarsForceProvider final : public ColvarProxyGromacs, public IForceProvi
                          int                                       seed,
                          LocalAtomSetManager*                      localAtomSetManager,
                          const t_commrec*                          cr,
+                         const gmx_multisim_t*                     ms,
                          double                                    simulationTimeStep,
                          const std::vector<RVec>&                  colvarsCoords,
                          const std::string&                        outputPrefix,
diff --git a/gromacs/gromacs-mdmodules/applied_forces/colvars/colvarsoptions.cpp b/gromacs/src/applied_forces/colvars/colvarsoptions.cpp
similarity index 100%
rename from gromacs/gromacs-mdmodules/applied_forces/colvars/colvarsoptions.cpp
rename to gromacs/src/applied_forces/colvars/colvarsoptions.cpp
diff --git a/gromacs/gromacs-mdmodules/applied_forces/colvars/colvarsoptions.h b/gromacs/src/applied_forces/colvars/colvarsoptions.h
similarity index 100%
rename from gromacs/gromacs-mdmodules/applied_forces/colvars/colvarsoptions.h
rename to gromacs/src/applied_forces/colvars/colvarsoptions.h
diff --git a/gromacs/gromacs-mdmodules/applied_forces/colvars/colvarspreprocessor.cpp b/gromacs/src/applied_forces/colvars/colvarspreprocessor.cpp
similarity index 100%
rename from gromacs/gromacs-mdmodules/applied_forces/colvars/colvarspreprocessor.cpp
rename to gromacs/src/applied_forces/colvars/colvarspreprocessor.cpp
diff --git a/gromacs/gromacs-mdmodules/applied_forces/colvars/colvarspreprocessor.h b/gromacs/src/applied_forces/colvars/colvarspreprocessor.h
similarity index 100%
rename from gromacs/gromacs-mdmodules/applied_forces/colvars/colvarspreprocessor.h
rename to gromacs/src/applied_forces/colvars/colvarspreprocessor.h
diff --git a/gromacs/gromacs-mdmodules/applied_forces/colvars/colvarssimulationsparameters.cpp b/gromacs/src/applied_forces/colvars/colvarssimulationsparameters.cpp
similarity index 95%
rename from gromacs/gromacs-mdmodules/applied_forces/colvars/colvarssimulationsparameters.cpp
rename to gromacs/src/applied_forces/colvars/colvarssimulationsparameters.cpp
index f0e5e825a..52ec1a104 100644
--- a/gromacs/gromacs-mdmodules/applied_forces/colvars/colvarssimulationsparameters.cpp
+++ b/gromacs/src/applied_forces/colvars/colvarssimulationsparameters.cpp
@@ -114,6 +114,16 @@ const t_commrec* ColvarsSimulationsParameters::comm() const
     return cr_;
 }
 
+void ColvarsSimulationsParameters::setMultisim(const gmx_multisim_t* ms)
+{
+    ms_ = ms;
+}
+
+const gmx_multisim_t* ColvarsSimulationsParameters::ms() const
+{
+    return ms_;
+}
+
 
 void ColvarsSimulationsParameters::setLogger(const MDLogger& logger)
 {
diff --git a/gromacs/gromacs-mdmodules/applied_forces/colvars/colvarssimulationsparameters.h b/gromacs/src/applied_forces/colvars/colvarssimulationsparameters.h
similarity index 94%
rename from gromacs/gromacs-mdmodules/applied_forces/colvars/colvarssimulationsparameters.h
rename to gromacs/src/applied_forces/colvars/colvarssimulationsparameters.h
index 8d6a227d7..8ae9823b0 100644
--- a/gromacs/gromacs-mdmodules/applied_forces/colvars/colvarssimulationsparameters.h
+++ b/gromacs/src/applied_forces/colvars/colvarssimulationsparameters.h
@@ -50,6 +50,7 @@
 #include "gromacs/pbcutil/pbc.h"
 #include "gromacs/topology/atoms.h"
 #include "gromacs/utility/logger.h"
+struct gmx_multisim_t;
 
 struct gmx_mtop_t;
 
@@ -109,7 +110,12 @@ class ColvarsSimulationsParameters
     //! Return the communicator
     const t_commrec* comm() const;
 
-    /*! \brief Set the logger for QMMM during mdrun
+    //! Set the Multisim record
+    void setMultisim(const gmx_multisim_t* ms);
+    //! Return Multisim record
+    const gmx_multisim_t* ms() const;
+
+    /*! \brief Set the logger for Colvars during mdrun
      * \param[in] logger Logger instance to be used for output
      */
     void setLogger(const MDLogger& logger);
@@ -128,6 +134,8 @@ class ColvarsSimulationsParameters
     t_atoms gmxAtoms_;
     //! The communicator
     const t_commrec* cr_;
+    //! The multisim record
+    const gmx_multisim_t* ms_;
     //! MDLogger for notifications during mdrun
     const MDLogger* logger_ = nullptr;
 
diff --git a/gromacs/gromacs-mdmodules/applied_forces/colvars/tests/.clang-tidy b/gromacs/src/applied_forces/colvars/tests/.clang-tidy
similarity index 100%
rename from gromacs/gromacs-mdmodules/applied_forces/colvars/tests/.clang-tidy
rename to gromacs/src/applied_forces/colvars/tests/.clang-tidy
diff --git a/gromacs/gromacs-mdmodules/applied_forces/colvars/tests/CMakeLists.txt b/gromacs/src/applied_forces/colvars/tests/CMakeLists.txt
similarity index 92%
rename from gromacs/gromacs-mdmodules/applied_forces/colvars/tests/CMakeLists.txt
rename to gromacs/src/applied_forces/colvars/tests/CMakeLists.txt
index c47edb16e..1d7198d79 100644
--- a/gromacs/gromacs-mdmodules/applied_forces/colvars/tests/CMakeLists.txt
+++ b/gromacs/src/applied_forces/colvars/tests/CMakeLists.txt
@@ -48,6 +48,11 @@ else()
         )
 endif()
 
+if(GMX_LIB_MPI)
+    # THis target does not link the library directly, must add the flag again
+    target_compile_definitions(colvars_applied_forces-test PRIVATE -DCOLVARS_MPI)
+endif()
+
 target_link_libraries(colvars_applied_forces-test PRIVATE applied_forces math topology mdlib
     mdtypes)
 
diff --git a/gromacs/gromacs-mdmodules/applied_forces/colvars/tests/colvars.cpp b/gromacs/src/applied_forces/colvars/tests/colvars.cpp
similarity index 100%
rename from gromacs/gromacs-mdmodules/applied_forces/colvars/tests/colvars.cpp
rename to gromacs/src/applied_forces/colvars/tests/colvars.cpp
diff --git a/gromacs/gromacs-mdmodules/applied_forces/colvars/tests/colvars_sample.dat b/gromacs/src/applied_forces/colvars/tests/colvars_sample.dat
similarity index 100%
rename from gromacs/gromacs-mdmodules/applied_forces/colvars/tests/colvars_sample.dat
rename to gromacs/src/applied_forces/colvars/tests/colvars_sample.dat
diff --git a/gromacs/gromacs-mdmodules/applied_forces/colvars/tests/colvars_sample_alanine.dat b/gromacs/src/applied_forces/colvars/tests/colvars_sample_alanine.dat
similarity index 100%
rename from gromacs/gromacs-mdmodules/applied_forces/colvars/tests/colvars_sample_alanine.dat
rename to gromacs/src/applied_forces/colvars/tests/colvars_sample_alanine.dat
diff --git a/gromacs/gromacs-mdmodules/applied_forces/colvars/tests/colvarsforceprovider.cpp b/gromacs/src/applied_forces/colvars/tests/colvarsforceprovider.cpp
similarity index 97%
rename from gromacs/gromacs-mdmodules/applied_forces/colvars/tests/colvarsforceprovider.cpp
rename to gromacs/src/applied_forces/colvars/tests/colvarsforceprovider.cpp
index fbf3452d2..f51684413 100644
--- a/gromacs/gromacs-mdmodules/applied_forces/colvars/tests/colvarsforceprovider.cpp
+++ b/gromacs/src/applied_forces/colvars/tests/colvarsforceprovider.cpp
@@ -58,6 +58,7 @@
 #include "gromacs/math/vec.h"
 #include "gromacs/math/vectypes.h"
 #include "gromacs/mdlib/forcerec.h"
+#include "gromacs/mdrunutility/multisim.h"
 #include "gromacs/mdtypes/commrec.h"
 #include "gromacs/mdtypes/enerdata.h"
 #include "gromacs/mdtypes/forceoutput.h"
@@ -202,6 +203,7 @@ TEST_F(ColvarsForceProviderTest, CanConstructOrNot)
                                                        seed_,
                                                        &atomSetManager_,
                                                        &cr_,
+                                                       nullptr,
                                                        simulationTimeStep_,
                                                        atomCoords_,
                                                        prefixOutput_,
@@ -227,6 +229,7 @@ TEST_F(ColvarsForceProviderTest, SimpleInputs)
                                        seed_,
                                        &atomSetManager_,
                                        &cr_,
+                                       nullptr,
                                        simulationTimeStep_,
                                        atomCoords_,
                                        prefixOutput_,
@@ -289,6 +292,7 @@ TEST_F(ColvarsForceProviderTest, WrongColvarsInput)
                                                         seed_,
                                                         &atomSetManager_,
                                                         &cr_,
+                                                        nullptr,
                                                         simulationTimeStep_,
                                                         atomCoords_,
                                                         prefixOutput_,
@@ -328,6 +332,7 @@ TEST_F(ColvarsForceProviderTest, CalculateForces4water)
                                        seed_,
                                        &atomSetManager_,
                                        &cr_,
+                                       nullptr,
                                        simulationTimeStep_,
                                        atomCoords_,
                                        prefixOutput_,
@@ -372,6 +377,7 @@ TEST_F(ColvarsForceProviderTest, CalculateForcesAlanine)
                                        seed_,
                                        &atomSetManager_,
                                        &cr_,
+                                       nullptr,
                                        simulationTimeStep_,
                                        atomCoords_,
                                        prefixOutput_,
diff --git a/gromacs/gromacs-mdmodules/applied_forces/colvars/tests/colvarsoptions.cpp b/gromacs/src/applied_forces/colvars/tests/colvarsoptions.cpp
similarity index 100%
rename from gromacs/gromacs-mdmodules/applied_forces/colvars/tests/colvarsoptions.cpp
rename to gromacs/src/applied_forces/colvars/tests/colvarsoptions.cpp
diff --git a/gromacs/gromacs-mdmodules/applied_forces/colvars/tests/colvarspreprocessor.cpp b/gromacs/src/applied_forces/colvars/tests/colvarspreprocessor.cpp
similarity index 100%
rename from gromacs/gromacs-mdmodules/applied_forces/colvars/tests/colvarspreprocessor.cpp
rename to gromacs/src/applied_forces/colvars/tests/colvarspreprocessor.cpp
diff --git a/gromacs/gromacs-mdmodules/applied_forces/colvars/tests/index.ndx b/gromacs/src/applied_forces/colvars/tests/index.ndx
similarity index 100%
rename from gromacs/gromacs-mdmodules/applied_forces/colvars/tests/index.ndx
rename to gromacs/src/applied_forces/colvars/tests/index.ndx
diff --git a/gromacs/gromacs-mdmodules/applied_forces/colvars/tests/refdata/ColvarsForceProviderTest_CalculateForces4water.xml b/gromacs/src/applied_forces/colvars/tests/refdata/ColvarsForceProviderTest_CalculateForces4water.xml
similarity index 100%
rename from gromacs/gromacs-mdmodules/applied_forces/colvars/tests/refdata/ColvarsForceProviderTest_CalculateForces4water.xml
rename to gromacs/src/applied_forces/colvars/tests/refdata/ColvarsForceProviderTest_CalculateForces4water.xml
diff --git a/gromacs/gromacs-mdmodules/applied_forces/colvars/tests/refdata/ColvarsForceProviderTest_CalculateForcesAlanine.xml b/gromacs/src/applied_forces/colvars/tests/refdata/ColvarsForceProviderTest_CalculateForcesAlanine.xml
similarity index 100%
rename from gromacs/gromacs-mdmodules/applied_forces/colvars/tests/refdata/ColvarsForceProviderTest_CalculateForcesAlanine.xml
rename to gromacs/src/applied_forces/colvars/tests/refdata/ColvarsForceProviderTest_CalculateForcesAlanine.xml
diff --git a/gromacs/gromacs-mdmodules/applied_forces/colvars/tests/refdata/ColvarsOptionsTest_OutputDefaultValuesWhenActive.xml b/gromacs/src/applied_forces/colvars/tests/refdata/ColvarsOptionsTest_OutputDefaultValuesWhenActive.xml
similarity index 100%
rename from gromacs/gromacs-mdmodules/applied_forces/colvars/tests/refdata/ColvarsOptionsTest_OutputDefaultValuesWhenActive.xml
rename to gromacs/src/applied_forces/colvars/tests/refdata/ColvarsOptionsTest_OutputDefaultValuesWhenActive.xml
diff --git a/gromacs/gromacs-mdmodules/applied_forces/colvars/tests/refdata/ColvarsOptionsTest_OutputNoDefaultValuesWhenInactive.xml b/gromacs/src/applied_forces/colvars/tests/refdata/ColvarsOptionsTest_OutputNoDefaultValuesWhenInactive.xml
similarity index 100%
rename from gromacs/gromacs-mdmodules/applied_forces/colvars/tests/refdata/ColvarsOptionsTest_OutputNoDefaultValuesWhenInactive.xml
rename to gromacs/src/applied_forces/colvars/tests/refdata/ColvarsOptionsTest_OutputNoDefaultValuesWhenInactive.xml
diff --git a/gromacs/gromacs-mdmodules/applied_forces/colvars/tests/refdata/ColvarsOptionsTest_OutputValuesWhenActive.xml b/gromacs/src/applied_forces/colvars/tests/refdata/ColvarsOptionsTest_OutputValuesWhenActive.xml
similarity index 100%
rename from gromacs/gromacs-mdmodules/applied_forces/colvars/tests/refdata/ColvarsOptionsTest_OutputValuesWhenActive.xml
rename to gromacs/src/applied_forces/colvars/tests/refdata/ColvarsOptionsTest_OutputValuesWhenActive.xml
diff --git a/gromacs/gromacs-mdmodules/applied_forces/colvars/tests/refdata/ColvarsPreProcessorTest_CheckValuesFourWaters.xml b/gromacs/src/applied_forces/colvars/tests/refdata/ColvarsPreProcessorTest_CheckValuesFourWaters.xml
similarity index 100%
rename from gromacs/gromacs-mdmodules/applied_forces/colvars/tests/refdata/ColvarsPreProcessorTest_CheckValuesFourWaters.xml
rename to gromacs/src/applied_forces/colvars/tests/refdata/ColvarsPreProcessorTest_CheckValuesFourWaters.xml
diff --git a/gromacs/src/colvarproxy_gromacs_version.h b/gromacs/src/colvarproxy_gromacs_version.h
index 21077698c..98fd8f2b4 100644
--- a/gromacs/src/colvarproxy_gromacs_version.h
+++ b/gromacs/src/colvarproxy_gromacs_version.h
@@ -1,3 +1,3 @@
 #ifndef COLVARPROXY_VERSION
-#define COLVARPROXY_VERSION "2023-12-05"
+#define COLVARPROXY_VERSION "2024-10-05"
 #endif
diff --git a/gromacs/tests/interface/010_MPI_multi-sim/run.sh b/gromacs/tests/interface/010_MPI_multi-sim/run.sh
index 680354eb1..106ef96c3 100755
--- a/gromacs/tests/interface/010_MPI_multi-sim/run.sh
+++ b/gromacs/tests/interface/010_MPI_multi-sim/run.sh
@@ -5,17 +5,42 @@
 # It's best to have Gromacs compiled in double precision
 # Reference files have been generated with Gromacs version 2024-dev
 
+echo -n "Running $(basename $PWD)..."
+
+set -e
+
 # if script called from `run_tests.sh` in the parent folder, retrieve the correct command binary from the argument
-if [ "$1" ]
+if [ -x "$1" ]
 then
     BINARY=$1
 else
     BINARY="gmx_mpi_d"
 fi
 
-mpirun -np 16 -oversubscribe $BINARY mdrun -multidir a b c d -s test.tpr -deffnm test -replex 10 -reseed 376 2>&1 | tee test.out
+mpirun -np 16 -oversubscribe $BINARY mdrun -multidir a b c d -s test.tpr -deffnm test -replex 10 -reseed 376 >& test.out
+
+labels=(a b c d)
+for number in $(seq 1 ${#labels[@]}) ; do
+  index=$((${number} - 1))
+  label=${labels[${index}]}
+  replica_msg=$(grep -s "colvars: Enabling multiple replicas: this is replica number" ${label}/test.log)
+  if [ -z "${replica_msg}" ] ; then
+    echo "Error: missing replica initialization message." >& 2
+    exit 1
+  fi
+  replica_num=$(echo ${replica_msg} | cut -d' ' -f 9)
+  replicas_count=$(echo ${replica_msg} | cut -d' ' -f 11)
+  replicas_count=${replicas_count%.}
+  if [ ${replicas_count} != 4 ] || [ ${replica_num} != ${number} ] ; then
+    echo -e "Error: wrong initialization for replica number ${number}; got the following message:\n\n${replica_msg}\n" >& 2
+    exit 1
+  fi
+done
+
+# # TODO actually test these against the reference
+# # Copy result files to be tested in the main folder
+# cp -f a/test.colvars.traj a/test.colvars.state .
+# cp -f a/test.log ./test.out
 
-# Copy result files to be tested in the main folder
-cp a/test.colvars.traj a/test.colvars.state .
-cp a/test.log ./test.out
+echo " Done."
 
diff --git a/gromacs/tests/interface/011_MPI_mwABF/README.md b/gromacs/tests/interface/011_MPI_mwABF/README.md
new file mode 100644
index 000000000..7212426ed
--- /dev/null
+++ b/gromacs/tests/interface/011_MPI_mwABF/README.md
@@ -0,0 +1,20 @@
+## Gromacs mwABF regression test
+
+This directory contains a test for multiple-walker ABF in Colvars/Gromacs.
+
+
+### Version tested
+
+The tests are valid against Gromacs version 2024.3 and following.
+
+
+### Files tested
+
+Only the traj files of the simulation **a** is being tested.
+
+
+### Scripts
+
+  - `create_tpr.sh` is used to generate the .tpr
+  - `run.sh` is called by a `run_tests.sh` script to run the REMD simulation
+  - `cleanup.sh` is called by a `run_tests.sh` to clean the simulations files in the subfolders.
diff --git a/gromacs/tests/interface/011_MPI_mwABF/a/system.mdp b/gromacs/tests/interface/011_MPI_mwABF/a/system.mdp
new file mode 100644
index 000000000..3ddc96919
--- /dev/null
+++ b/gromacs/tests/interface/011_MPI_mwABF/a/system.mdp
@@ -0,0 +1,56 @@
+;Run control
+integrator               = md-vv
+;time step in picoseconds
+dt                       = 0.002
+;number of steps
+nsteps                   = 50
+;no trr
+nstxout                  = 0
+nstvout                  = 0
+nstfout                  = 0
+;frequency to write energies to log file
+nstlog                   = 1
+;frequency to write energies to energy file
+nstenergy                = 1
+nstcalcenergy            = 1
+;frequency to write coordinates to xtc trajectory
+nstxout-compressed     = 1
+
+cutoff-scheme            = verlet
+
+
+; Periodic boundary conditions
+pbc                     = xyz       ; 3-D PBC
+
+; Bond parameters
+constraint_algorithm    = lincs
+constraints             = h-bonds
+
+
+
+;treatment of van der waals interactions
+vdwtype = cut-off
+vdw-modifier = Potential-switch
+rvdw = 1.2
+rvdw-switch = 1.0
+
+coulombtype              = PME
+rcoulomb                = 1.2
+pme_order               = 4         ; cubic interpolation
+fourierspacing          = 0.12      ; grid spacing for FFT
+
+;Temperature coupling
+tcoupl                   = v-rescale
+tc-grps                  = System
+ref-t                    = 300
+tau-t                    = 1
+ld-seed                  = 1
+
+; pressure coupling
+pcoupl                   = no
+
+gen-vel                  = no
+
+colvars-active           = yes
+colvars-configfile       = test.colvars
+
diff --git a/gromacs/tests/interface/011_MPI_mwABF/a/test.colvars b/gromacs/tests/interface/011_MPI_mwABF/a/test.colvars
new file mode 120000
index 000000000..a3d39cf89
--- /dev/null
+++ b/gromacs/tests/interface/011_MPI_mwABF/a/test.colvars
@@ -0,0 +1 @@
+../test.colvars
\ No newline at end of file
diff --git a/gromacs/tests/interface/011_MPI_mwABF/a/test.tpr b/gromacs/tests/interface/011_MPI_mwABF/a/test.tpr
new file mode 100644
index 000000000..38bc5dfa7
Binary files /dev/null and b/gromacs/tests/interface/011_MPI_mwABF/a/test.tpr differ
diff --git a/gromacs/tests/interface/011_MPI_mwABF/b/system.mdp b/gromacs/tests/interface/011_MPI_mwABF/b/system.mdp
new file mode 100644
index 000000000..ef67b7d5e
--- /dev/null
+++ b/gromacs/tests/interface/011_MPI_mwABF/b/system.mdp
@@ -0,0 +1,56 @@
+;Run control
+integrator               = md-vv
+;time step in picoseconds
+dt                       = 0.002
+;number of steps
+nsteps                   = 50
+;no trr
+nstxout                  = 0
+nstvout                  = 0
+nstfout                  = 0
+;frequency to write energies to log file
+nstlog                   = 1
+;frequency to write energies to energy file
+nstenergy                = 1
+nstcalcenergy            = 1
+;frequency to write coordinates to xtc trajectory
+nstxout-compressed     = 1
+
+cutoff-scheme            = verlet
+
+
+; Periodic boundary conditions
+pbc                     = xyz       ; 3-D PBC
+
+; Bond parameters
+constraint_algorithm    = lincs
+constraints             = h-bonds
+
+
+
+;treatment of van der waals interactions
+vdwtype = cut-off
+vdw-modifier = Potential-switch
+rvdw = 1.2
+rvdw-switch = 1.0
+
+coulombtype              = PME
+rcoulomb                = 1.2
+pme_order               = 4         ; cubic interpolation
+fourierspacing          = 0.12      ; grid spacing for FFT
+
+;Temperature coupling
+tcoupl                   = v-rescale
+tc-grps                  = System
+ref-t                    = 300
+tau-t                    = 1
+ld-seed                  = 2
+
+; pressure coupling
+pcoupl                   = no
+
+gen-vel                  = no
+
+colvars-active           = yes
+colvars-configfile       = test.colvars
+
diff --git a/gromacs/tests/interface/011_MPI_mwABF/b/test.colvars b/gromacs/tests/interface/011_MPI_mwABF/b/test.colvars
new file mode 120000
index 000000000..a3d39cf89
--- /dev/null
+++ b/gromacs/tests/interface/011_MPI_mwABF/b/test.colvars
@@ -0,0 +1 @@
+../test.colvars
\ No newline at end of file
diff --git a/gromacs/tests/interface/011_MPI_mwABF/b/test.tpr b/gromacs/tests/interface/011_MPI_mwABF/b/test.tpr
new file mode 100644
index 000000000..1c8e5f347
Binary files /dev/null and b/gromacs/tests/interface/011_MPI_mwABF/b/test.tpr differ
diff --git a/gromacs/tests/interface/011_MPI_mwABF/c/system.mdp b/gromacs/tests/interface/011_MPI_mwABF/c/system.mdp
new file mode 100644
index 000000000..cc848237c
--- /dev/null
+++ b/gromacs/tests/interface/011_MPI_mwABF/c/system.mdp
@@ -0,0 +1,56 @@
+;Run control
+integrator               = md-vv
+;time step in picoseconds
+dt                       = 0.002
+;number of steps
+nsteps                   = 50
+;no trr
+nstxout                  = 0
+nstvout                  = 0
+nstfout                  = 0
+;frequency to write energies to log file
+nstlog                   = 1
+;frequency to write energies to energy file
+nstenergy                = 1
+nstcalcenergy            = 1
+;frequency to write coordinates to xtc trajectory
+nstxout-compressed     = 1
+
+cutoff-scheme            = verlet
+
+
+; Periodic boundary conditions
+pbc                     = xyz       ; 3-D PBC
+
+; Bond parameters
+constraint_algorithm    = lincs
+constraints             = h-bonds
+
+
+
+;treatment of van der waals interactions
+vdwtype = cut-off
+vdw-modifier = Potential-switch
+rvdw = 1.2
+rvdw-switch = 1.0
+
+coulombtype              = PME
+rcoulomb                = 1.2
+pme_order               = 4         ; cubic interpolation
+fourierspacing          = 0.12      ; grid spacing for FFT
+
+;Temperature coupling
+tcoupl                   = v-rescale
+tc-grps                  = System
+ref-t                    = 300
+tau-t                    = 1
+ld-seed                  = 3
+
+; pressure coupling
+pcoupl                   = no
+
+gen-vel                  = no
+
+colvars-active           = yes
+colvars-configfile       = test.colvars
+
diff --git a/gromacs/tests/interface/011_MPI_mwABF/c/test.colvars b/gromacs/tests/interface/011_MPI_mwABF/c/test.colvars
new file mode 120000
index 000000000..a3d39cf89
--- /dev/null
+++ b/gromacs/tests/interface/011_MPI_mwABF/c/test.colvars
@@ -0,0 +1 @@
+../test.colvars
\ No newline at end of file
diff --git a/gromacs/tests/interface/011_MPI_mwABF/c/test.tpr b/gromacs/tests/interface/011_MPI_mwABF/c/test.tpr
new file mode 100644
index 000000000..47aaa0031
Binary files /dev/null and b/gromacs/tests/interface/011_MPI_mwABF/c/test.tpr differ
diff --git a/gromacs/tests/interface/011_MPI_mwABF/cleanup.sh b/gromacs/tests/interface/011_MPI_mwABF/cleanup.sh
new file mode 100755
index 000000000..3d409bb4b
--- /dev/null
+++ b/gromacs/tests/interface/011_MPI_mwABF/cleanup.sh
@@ -0,0 +1,14 @@
+#!/bin/bash
+# -*- sh-basic-offset: 2; sh-indentation: 2; -*-
+
+# Script to remove simulations files
+# Called by `run_tests.sh` scripts
+
+echo "Cleaning up output files"
+for i in a b c d
+do
+    cd $i
+    rm -f *.xtc *.trr *.edr *.cpt *.gro *.log *~ \#*\# mdout.mdp
+    rm -f *.state *.old *.traj *.zcount
+    cd ..
+done
diff --git a/gromacs/tests/interface/011_MPI_mwABF/d/system.mdp b/gromacs/tests/interface/011_MPI_mwABF/d/system.mdp
new file mode 100644
index 000000000..393774992
--- /dev/null
+++ b/gromacs/tests/interface/011_MPI_mwABF/d/system.mdp
@@ -0,0 +1,56 @@
+;Run control
+integrator               = md-vv
+;time step in picoseconds
+dt                       = 0.002
+;number of steps
+nsteps                   = 50
+;no trr
+nstxout                  = 0
+nstvout                  = 0
+nstfout                  = 0
+;frequency to write energies to log file
+nstlog                   = 1
+;frequency to write energies to energy file
+nstenergy                = 1
+nstcalcenergy            = 1
+;frequency to write coordinates to xtc trajectory
+nstxout-compressed     = 1
+
+cutoff-scheme            = verlet
+
+
+; Periodic boundary conditions
+pbc                     = xyz       ; 3-D PBC
+
+; Bond parameters
+constraint_algorithm    = lincs
+constraints             = h-bonds
+
+
+
+;treatment of van der waals interactions
+vdwtype = cut-off
+vdw-modifier = Potential-switch
+rvdw = 1.2
+rvdw-switch = 1.0
+
+coulombtype              = PME
+rcoulomb                = 1.2
+pme_order               = 4         ; cubic interpolation
+fourierspacing          = 0.12      ; grid spacing for FFT
+
+;Temperature coupling
+tcoupl                   = v-rescale
+tc-grps                  = System
+ref-t                    = 300
+tau-t                    = 1
+ld-seed                  = 4
+
+; pressure coupling
+pcoupl                   = no
+
+gen-vel                  = no
+
+colvars-active           = yes
+colvars-configfile       = test.colvars
+
diff --git a/gromacs/tests/interface/011_MPI_mwABF/d/test.colvars b/gromacs/tests/interface/011_MPI_mwABF/d/test.colvars
new file mode 120000
index 000000000..a3d39cf89
--- /dev/null
+++ b/gromacs/tests/interface/011_MPI_mwABF/d/test.colvars
@@ -0,0 +1 @@
+../test.colvars
\ No newline at end of file
diff --git a/gromacs/tests/interface/011_MPI_mwABF/d/test.tpr b/gromacs/tests/interface/011_MPI_mwABF/d/test.tpr
new file mode 100644
index 000000000..69445dc58
Binary files /dev/null and b/gromacs/tests/interface/011_MPI_mwABF/d/test.tpr differ
diff --git a/gromacs/tests/interface/011_MPI_mwABF/run.sh b/gromacs/tests/interface/011_MPI_mwABF/run.sh
new file mode 100755
index 000000000..8c3170106
--- /dev/null
+++ b/gromacs/tests/interface/011_MPI_mwABF/run.sh
@@ -0,0 +1,53 @@
+#!/bin/bash
+# -*- sh-basic-offset: 2; sh-indentation: 2; -*-
+
+# Script to launch the REMD regression tests
+# It's best to have Gromacs compiled in double precision
+# Reference files have been generated with Gromacs version 2024-dev
+
+echo -n "Running $(basename $PWD)..."
+
+#set -e
+
+# if script called from `run_tests.sh` in the parent folder, retrieve the correct command binary from the argument
+if [ -x "$1" ]
+then
+    BINARY=$1
+else
+    BINARY="gmx_mpi_d"
+fi
+
+for i in a b c d
+do
+  cd $i
+  $BINARY grompp -f system.mdp -p ../../Common/system.top -c ../../Common/system.gro -o test.tpr &> grompp.log
+  cd ..
+done
+
+mpirun -np 16 -oversubscribe $BINARY mdrun -multidir a b c d -s test.tpr -deffnm test -reseed 376 >& test.out
+
+labels=(a b c d)
+for number in $(seq 1 ${#labels[@]}) ; do
+  index=$((${number} - 1))
+  label=${labels[${index}]}
+  replica_msg=$(grep -s "colvars: Enabling multiple replicas: this is replica number" ${label}/test.log)
+  if [ -z "${replica_msg}" ] ; then
+    echo "Error: missing replica initialization message." >& 2
+    exit 1
+  fi
+  replica_num=$(echo ${replica_msg} | cut -d' ' -f 9)
+  replicas_count=$(echo ${replica_msg} | cut -d' ' -f 11)
+  replicas_count=${replicas_count%.}
+  if [ ${replicas_count} != 4 ] || [ ${replica_num} != ${number} ] ; then
+    echo -e "Error: wrong initialization for replica number ${number}; got the following message:\n\n${replica_msg}\n" >& 2
+    exit 1
+  fi
+done
+
+# Copy result files to be tested in the main folder
+cp a/test.colvars.traj a/test.colvars.state .
+cp a/test.log ./test.out
+cp a/test.all.czar.pmf ./test.all.czar.pmf
+
+echo " Done."
+
diff --git a/gromacs/tests/interface/run_tests.sh b/gromacs/tests/interface/run_tests.sh
index 5988dae79..bd1053902 100755
--- a/gromacs/tests/interface/run_tests.sh
+++ b/gromacs/tests/interface/run_tests.sh
@@ -6,11 +6,19 @@ if [ ! -d ${TOPDIR} ] ; then
     exit 1
 fi
 
+MPI_TESTS=[0-9][0-9][0-9]_MPI_*
+
 tests=([0-9][0-9][0-9]_*)
-tests=(${tests[@]/010_MPI_multi-sim})
+
+for DIR in $MPI_TESTS
+do
+  tests=(${tests[@]/$DIR})
+done
 
 ALL_SUCCESS=1
 
+echo "Running tests ${tests[@]}"
+
 ../library/run_tests.sh $1 ${tests[@]}
 
 if [ $? -ne 0 ]
@@ -20,14 +28,17 @@ fi
 
 # Run tests that depend on an MPI build
 if source ${TOPDIR}/devel-tools/load-openmpi.sh ; then
-    if cd 010_MPI_multi-sim ; then
-        ./run.sh $1
-        if [ $? -ne 0 ]
-        then
-            ALL_SUCCESS=0
-        fi
-        cd -
-    fi
+    for DIR in $MPI_TESTS
+    do
+      if pushd $DIR > /dev/null ; then
+          ./run.sh $1
+          if [ $? -ne 0 ]
+          then
+              ALL_SUCCESS=0
+          fi
+          popd > /dev/null
+      fi
+    done
 fi
 
 
diff --git a/gromacs/tests/library/000_distancedir_harmonic-ddir-fixed/AutoDiff/test.colvars.out b/gromacs/tests/library/000_distancedir_harmonic-ddir-fixed/AutoDiff/test.colvars.out
index 202bd8fc2..a900d0ece 100644
--- a/gromacs/tests/library/000_distancedir_harmonic-ddir-fixed/AutoDiff/test.colvars.out
+++ b/gromacs/tests/library/000_distancedir_harmonic-ddir-fixed/AutoDiff/test.colvars.out
@@ -1,8 +1,17 @@
 colvars: ----------------------------------------------------------------------
 colvars: Please cite Fiorin et al, Mol Phys 2013:
-colvars: SMP parallelism is enabled; if needed, use "smp off" to override this.
+colvars:   https://doi.org/10.1080/00268976.2013.813594
+colvars: as well as all other papers listed below for individual features used.
+colvars: This version was built with the C++11 standard or higher.
+colvars: Summary of compile-time features available in this build:
+colvars:   - SMP parallelism: enabled (num. threads = 2)
+colvars:   - Multiple replicas: available, but not (yet) enabled
+colvars:   - Lepton custom functions: available
+colvars:   - Tcl interpreter: not available
 colvars: ----------------------------------------------------------------------
-colvars: Reading new configuration from file "test.dat":
+colvars: Start colvars Initialization.
+colvars: ----------------------------------------------------------------------
+colvars: Reading new configuration:
 colvars: # units = "" [default]
 colvars: # indexFile = "index.ndx"
 colvars: The following index groups are currently defined:
@@ -39,6 +48,7 @@ colvars: # colvarsTrajFrequency = 1
 colvars: # colvarsRestartFrequency = 10
 colvars: # scriptedColvarForces = off [default]
 colvars: # scriptingAfterBiases = off [default]
+colvars: # defaultInputStateFile = "" [default]
 colvars: ----------------------------------------------------------------------
 colvars:   Initializing a new collective variable.
 colvars:   # name = "one"
@@ -52,27 +62,27 @@ colvars:     # forceNoPBC = off [default]
 colvars:     # scalable = on [default]
 colvars:       Initializing atom group "group1".
 colvars:       # name = "" [default]
-colvars:       # centerReference = off [default]
-colvars:       # rotateReference = off [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
 colvars:       # atomsOfGroup = "" [default]
 colvars:       # indexGroup = "group1"
 colvars:       # psfSegID =  [default]
 colvars:       # atomsFile = "" [default]
 colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
-colvars:       # enableForces = on [default]
 colvars:       # enableFitGradients = on [default]
 colvars:       # printAtomIDs = off [default]
 colvars:       Atom group "group1" defined with 4 atoms requested: total mass = 54.028, total charge = -0.72.
 colvars:       Initializing atom group "group2".
 colvars:       # name = "" [default]
-colvars:       # centerReference = off [default]
-colvars:       # rotateReference = off [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
 colvars:       # atomsOfGroup = "" [default]
 colvars:       # indexGroup = "group2"
 colvars:       # psfSegID =  [default]
 colvars:       # atomsFile = "" [default]
 colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
-colvars:       # enableForces = on [default]
 colvars:       # enableFitGradients = on [default]
 colvars:       # printAtomIDs = off [default]
 colvars:       Atom group "group2" defined with 4 atoms requested: total mass = 54.028, total charge = -0.4.
@@ -81,6 +91,8 @@ colvars:     # oneSiteTotalForce = off [default]
 colvars:   All components initialized.
 colvars:   # timeStepFactor = 1 [default]
 colvars:   # width = 0.05
+colvars:   # hardLowerBoundary = off [default]
+colvars:   # hardUpperBoundary = off [default]
 colvars:   # expandBoundaries = off [default]
 colvars:   # extendedLagrangian = off [default]
 colvars:   # outputValue = on [default]
@@ -96,7 +108,9 @@ colvars: ----------------------------------------------------------------------
 colvars:   Initializing a new "harmonic" instance.
 colvars:   # name = "harmonic1" [default]
 colvars:   # colvars = { one }
+colvars:   # stepZeroData = off [default]
 colvars:   # outputEnergy = off [default]
+colvars:   # outputFreq = 10 [default]
 colvars:   # timeStepFactor = 1 [default]
 colvars:   # writeTISamples = off [default]
 colvars:   # writeTIPMF = off [default]
@@ -104,6 +118,7 @@ colvars:   # centers = { ( 1 , 0 , 0 ) }
 colvars:   # targetCenters = { ( 1 , 0 , 0 ) } [default]
 colvars:   # outputCenters = off [default]
 colvars:   # forceConstant = 0.004184
+colvars:   # decoupling = off [default]
 colvars:   # targetForceConstant = -1 [default]
 colvars:   The force constant for colvar "one" will be rescaled to 1.6736 according to the specified width (0.05).
 colvars: ----------------------------------------------------------------------
@@ -111,14 +126,33 @@ colvars: Collective variables biases initialized, 1 in total.
 colvars: ----------------------------------------------------------------------
 colvars: Collective variables module (re)initialized.
 colvars: ----------------------------------------------------------------------
+colvars: Current simulation parameters: initial step = 0, integration timestep = 1
+colvars: Updating atomic parameters (masses, charges, etc).
 colvars: Re-initialized atom group for variable "one":0/0. 4 atoms: total mass = 54.028, total charge = -0.72.
 colvars: Re-initialized atom group for variable "one":0/1. 4 atoms: total mass = 54.028, total charge = -0.4.
-colvars: The restart output state file will be "test.restart.colvars.state".
+colvars: 
+colvars: SUMMARY OF COLVARS FEATURES USED SO FAR AND THEIR CITATIONS:
+colvars: 
+colvars: - GROMACS engine:
+colvars:   Abraham2015 https://doi.org/10.1016/j.softx.2015.06.001
+colvars: 
+colvars: - Colvars module:
+colvars: - Harmonic colvar bias implementation:
+colvars: - Optimal rotation via flexible fitting:
+colvars: - distance colvar component:
+colvars: - distanceDir colvar component (derived from distance):
+colvars:   Fiorin2013 https://doi.org/10.1080/00268976.2013.813594
+colvars: 
+colvars: - Colvars-GROMACS interface:
+colvars:   n/a 
+colvars: 
 colvars: The final output state file will be "test.colvars.state".
-colvars: Writing to colvar trajectory file "test.colvars.traj".
+colvars: ----------------------------------------------------------------------
+colvars: End colvars Initialization.
+colvars: 
 colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
-colvars: Saving collective variables state to "test.restart.colvars.state".
 colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
-colvars: Saving collective variables state to "test.restart.colvars.state".
 colvars: Saving collective variables state to "test.colvars.state".
-colvars: Resetting the Collective Variables module.
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
+colvars: Saving collective variables state to "test.colvars.state".
+colvars: Saving collective variables state to "test.colvars.state".
diff --git a/gromacs/tests/library/000_distancedir_harmonic-ddir-fixed/AutoDiff/test.colvars.state.stripped b/gromacs/tests/library/000_distancedir_harmonic-ddir-fixed/AutoDiff/test.colvars.state.stripped
index 5ac29d230..aa39775bc 100644
--- a/gromacs/tests/library/000_distancedir_harmonic-ddir-fixed/AutoDiff/test.colvars.state.stripped
+++ b/gromacs/tests/library/000_distancedir_harmonic-ddir-fixed/AutoDiff/test.colvars.state.stripped
@@ -5,7 +5,7 @@ configuration {
 
 colvar {
   name one
-  x ( -3.10873900278629e-01 ,  2.11404356508760e-01 ,  9.26642118713945e-01 )
+  x (     -0.31072415075366 ,      0.21141910170627 ,      0.92668897995613 )
 }
 
 restraint {
diff --git a/gromacs/tests/library/000_distancedir_harmonic-ddir-fixed/AutoDiff/test.colvars.traj b/gromacs/tests/library/000_distancedir_harmonic-ddir-fixed/AutoDiff/test.colvars.traj
index e3f559e6e..0ce14deb0 100644
--- a/gromacs/tests/library/000_distancedir_harmonic-ddir-fixed/AutoDiff/test.colvars.traj
+++ b/gromacs/tests/library/000_distancedir_harmonic-ddir-fixed/AutoDiff/test.colvars.traj
@@ -1,22 +1,22 @@
 # step         one                                                                       fa_one                                                                    
-           0   ( -3.30999991751307e-01 ,  2.15045331613065e-01 ,  9.18800582722966e-01 ) (  1.11378079309749e+00 , -1.79949933493813e-01 , -7.68852327622578e-01 ) 
-           1   ( -3.30676782623034e-01 ,  2.14698535143340e-01 ,  9.18998043763632e-01 ) (  1.11351033169895e+00 , -1.79659734207947e-01 , -7.69017563021407e-01 ) 
-           2   ( -3.30191403005998e-01 ,  2.14462736921122e-01 ,  9.19227595241370e-01 ) (  1.11310416603542e+00 , -1.79462418255595e-01 , -7.69209651697978e-01 ) 
-           3   ( -3.29533211726495e-01 ,  2.14332340128698e-01 ,  9.19494160038103e-01 ) (  1.11255339157273e+00 , -1.79353302219695e-01 , -7.69432713119884e-01 ) 
-           4   ( -3.28699065044950e-01 ,  2.14296691491131e-01 ,  9.19800985352011e-01 ) (  1.11185537762961e+00 , -1.79323471439779e-01 , -7.69689464542563e-01 ) 
-           5   ( -3.27691809220709e-01 ,  2.14340183139530e-01 ,  9.20150185600900e-01 ) (  1.11101250595589e+00 , -1.79359865251159e-01 , -7.69981675310833e-01 ) 
-           6   ( -3.26525129028752e-01 ,  2.14443440602006e-01 ,  9.20540792629816e-01 ) (  1.11003622797126e+00 , -1.79446271095758e-01 , -7.70308535272630e-01 ) 
-           7   ( -3.25217572887825e-01 ,  2.14582843113291e-01 ,  9.20971081916457e-01 ) (  1.10894206499253e+00 , -1.79562923117202e-01 , -7.70668601347691e-01 ) 
-           8   ( -3.23796263922000e-01 ,  2.14733052597090e-01 ,  9.21436756154480e-01 ) (  1.10775271364993e+00 , -1.79688618413245e-01 , -7.71058277550068e-01 ) 
-           9   ( -3.22293975019040e-01 ,  2.14868365689500e-01 ,  9.21931764878697e-01 ) (  1.10649559829593e+00 , -1.79801848408974e-01 , -7.71472500850494e-01 ) 
-          10   ( -3.20748009323535e-01 ,  2.14964773113452e-01 ,  9.22448297106820e-01 ) (  1.10520193420193e+00 , -1.79882522141337e-01 , -7.71904735018987e-01 ) 
-          11   ( -3.19198435198377e-01 ,  2.15001638188676e-01 ,  9.22977060680867e-01 ) (  1.10390525057400e+00 , -1.79913370836284e-01 , -7.72347204377750e-01 ) 
-          12   ( -3.17687450297880e-01 ,  2.14963188528407e-01 ,  9.23507179994250e-01 ) (  1.10264085840927e+00 , -1.79881196160571e-01 , -7.72790808219188e-01 ) 
-          13   ( -3.16255639572676e-01 ,  2.14838833224103e-01 ,  9.24027405533723e-01 ) (  1.10144271919442e+00 , -1.79777135641929e-01 , -7.73226132950619e-01 ) 
-          14   ( -3.14940757321082e-01 ,  2.14622576848283e-01 ,  9.24526618808256e-01 ) (  1.10034242572628e+00 , -1.79596172306643e-01 , -7.73643874618749e-01 ) 
-          15   ( -3.13776600500665e-01 ,  2.14312729450493e-01 ,  9.24994215643387e-01 ) (  1.09936825929896e+00 , -1.79336892004173e-01 , -7.74035159650386e-01 ) 
-          16   ( -3.12790221304842e-01 ,  2.13909196084839e-01 ,  9.25421597590204e-01 ) (  1.09854285718789e+00 , -1.78999215283794e-01 , -7.74392792863483e-01 ) 
-          17   ( -3.12001315008454e-01 ,  2.13413876158312e-01 ,  9.25802191019269e-01 ) (  1.09788270039907e+00 , -1.78584731569276e-01 , -7.74711273444924e-01 ) 
-          18   ( -3.11419714960486e-01 ,  2.12830151072677e-01 ,  9.26132327439395e-01 ) (  1.09739601747894e+00 , -1.78096270417616e-01 , -7.74987531601286e-01 ) 
-          19   ( -3.11047010203215e-01 ,  2.12159472204629e-01 ,  9.26411418214119e-01 ) (  1.09708413813805e+00 , -1.77535046340834e-01 , -7.75221074761574e-01 ) 
-          20   ( -3.10873900278629e-01 ,  2.11404356508760e-01 ,  9.26642118713945e-01 ) (  1.09693927975316e+00 , -1.76903165526531e-01 , -7.75414124939829e-01 ) 
+           0   ( -3.30999991751309e-01 ,  2.15045331613065e-01 ,  9.18800582722965e-01 ) (  3.38426402875894e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+           1   ( -3.30675795098964e-01 ,  2.14698617732066e-01 ,  9.18998379802493e-01 ) (  3.38324723101736e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+           2   ( -3.30188451860992e-01 ,  2.14462983804546e-01 ,  9.19228597703146e-01 ) (  3.38172018810604e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+           3   ( -3.29527387032144e-01 ,  2.14332839495249e-01 ,  9.19496131100980e-01 ) (  3.37965156710645e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+           4   ( -3.28689451157889e-01 ,  2.14297521833692e-01 ,  9.19804227449224e-01 ) (  3.37703403459308e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+           5   ( -3.27677536797495e-01 ,  2.14341420707726e-01 ,  9.20154980015497e-01 ) (  3.37387980157688e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+           6   ( -3.26505348637980e-01 ,  2.14445150909860e-01 ,  9.20547410273930e-01 ) (  3.37023520560286e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+           7   ( -3.25191560545378e-01 ,  2.14585104624817e-01 ,  9.20979740180650e-01 ) (  3.36616206137160e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+           8   ( -3.23763332951352e-01 ,  2.14735934351762e-01 ,  9.21447655992628e-01 ) (  3.36174810134456e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+           9   ( -3.22253503391576e-01 ,  2.14871933826910e-01 ,  9.21945080579825e-01 ) (  3.35709770231332e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          10   ( -3.20699438120479e-01 ,  2.14969090747406e-01 ,  9.22464178389840e-01 ) (  3.35232786829431e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          11   ( -3.19141265367702e-01 ,  2.15006765357427e-01 ,  9.22995635737265e-01 ) (  3.34756245411490e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          12   ( -3.17621238055519e-01 ,  2.14969182199493e-01 ,  9.23528559298823e-01 ) (  3.34293003545057e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          13   ( -3.16179990781952e-01 ,  2.14845747479523e-01 ,  9.24051685902412e-01 ) (  3.33855252183575e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          14   ( -3.14855323489180e-01 ,  2.14630463673023e-01 ,  9.24553886657791e-01 ) (  3.33454174945745e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          15   ( -3.13681063673994e-01 ,  2.14321640725317e-01 ,  9.25024553516911e-01 ) (  3.33099645805029e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          16   ( -3.12684301431285e-01 ,  2.13919183582479e-01 ,  9.25455082936949e-01 ) (  3.32799446637915e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          17   ( -3.11884757522437e-01 ,  2.13424990715836e-01 ,  9.25838901409482e-01 ) (  3.32559134179721e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          18   ( -3.11292307607676e-01 ,  2.12842414436210e-01 ,  9.26172341328142e-01 ) (  3.32381346606555e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          19   ( -3.10908528232233e-01 ,  2.12172951215445e-01 ,  9.26454815867992e-01 ) (  3.32266305791510e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          20   ( -3.10724150753660e-01 ,  2.11419101706274e-01 ,  9.26688979956128e-01 ) (  3.32211072705070e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
diff --git a/gromacs/tests/library/000_distancedir_harmonic-ddir-fixed/AutoDiff/test.restart.colvars.out b/gromacs/tests/library/000_distancedir_harmonic-ddir-fixed/AutoDiff/test.restart.colvars.out
index 0290bbafc..785277a9f 100644
--- a/gromacs/tests/library/000_distancedir_harmonic-ddir-fixed/AutoDiff/test.restart.colvars.out
+++ b/gromacs/tests/library/000_distancedir_harmonic-ddir-fixed/AutoDiff/test.restart.colvars.out
@@ -1,8 +1,17 @@
 colvars: ----------------------------------------------------------------------
 colvars: Please cite Fiorin et al, Mol Phys 2013:
-colvars: SMP parallelism is enabled; if needed, use "smp off" to override this.
+colvars:   https://doi.org/10.1080/00268976.2013.813594
+colvars: as well as all other papers listed below for individual features used.
+colvars: This version was built with the C++11 standard or higher.
+colvars: Summary of compile-time features available in this build:
+colvars:   - SMP parallelism: enabled (num. threads = 2)
+colvars:   - Multiple replicas: available, but not (yet) enabled
+colvars:   - Lepton custom functions: available
+colvars:   - Tcl interpreter: not available
 colvars: ----------------------------------------------------------------------
-colvars: Reading new configuration from file "test.dat":
+colvars: Start colvars Initialization.
+colvars: ----------------------------------------------------------------------
+colvars: Reading new configuration:
 colvars: # units = "" [default]
 colvars: # indexFile = "index.ndx"
 colvars: The following index groups are currently defined:
@@ -39,6 +48,7 @@ colvars: # colvarsTrajFrequency = 1
 colvars: # colvarsRestartFrequency = 10
 colvars: # scriptedColvarForces = off [default]
 colvars: # scriptingAfterBiases = off [default]
+colvars: # defaultInputStateFile = "" [default]
 colvars: ----------------------------------------------------------------------
 colvars:   Initializing a new collective variable.
 colvars:   # name = "one"
@@ -52,27 +62,27 @@ colvars:     # forceNoPBC = off [default]
 colvars:     # scalable = on [default]
 colvars:       Initializing atom group "group1".
 colvars:       # name = "" [default]
-colvars:       # centerReference = off [default]
-colvars:       # rotateReference = off [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
 colvars:       # atomsOfGroup = "" [default]
 colvars:       # indexGroup = "group1"
 colvars:       # psfSegID =  [default]
 colvars:       # atomsFile = "" [default]
 colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
-colvars:       # enableForces = on [default]
 colvars:       # enableFitGradients = on [default]
 colvars:       # printAtomIDs = off [default]
 colvars:       Atom group "group1" defined with 4 atoms requested: total mass = 54.028, total charge = -0.72.
 colvars:       Initializing atom group "group2".
 colvars:       # name = "" [default]
-colvars:       # centerReference = off [default]
-colvars:       # rotateReference = off [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
 colvars:       # atomsOfGroup = "" [default]
 colvars:       # indexGroup = "group2"
 colvars:       # psfSegID =  [default]
 colvars:       # atomsFile = "" [default]
 colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
-colvars:       # enableForces = on [default]
 colvars:       # enableFitGradients = on [default]
 colvars:       # printAtomIDs = off [default]
 colvars:       Atom group "group2" defined with 4 atoms requested: total mass = 54.028, total charge = -0.4.
@@ -81,6 +91,8 @@ colvars:     # oneSiteTotalForce = off [default]
 colvars:   All components initialized.
 colvars:   # timeStepFactor = 1 [default]
 colvars:   # width = 0.05
+colvars:   # hardLowerBoundary = off [default]
+colvars:   # hardUpperBoundary = off [default]
 colvars:   # expandBoundaries = off [default]
 colvars:   # extendedLagrangian = off [default]
 colvars:   # outputValue = on [default]
@@ -96,7 +108,9 @@ colvars: ----------------------------------------------------------------------
 colvars:   Initializing a new "harmonic" instance.
 colvars:   # name = "harmonic1" [default]
 colvars:   # colvars = { one }
+colvars:   # stepZeroData = off [default]
 colvars:   # outputEnergy = off [default]
+colvars:   # outputFreq = 10 [default]
 colvars:   # timeStepFactor = 1 [default]
 colvars:   # writeTISamples = off [default]
 colvars:   # writeTIPMF = off [default]
@@ -104,6 +118,7 @@ colvars:   # centers = { ( 1 , 0 , 0 ) }
 colvars:   # targetCenters = { ( 1 , 0 , 0 ) } [default]
 colvars:   # outputCenters = off [default]
 colvars:   # forceConstant = 0.004184
+colvars:   # decoupling = off [default]
 colvars:   # targetForceConstant = -1 [default]
 colvars:   The force constant for colvar "one" will be rescaled to 1.6736 according to the specified width (0.05).
 colvars: ----------------------------------------------------------------------
@@ -111,19 +126,38 @@ colvars: Collective variables biases initialized, 1 in total.
 colvars: ----------------------------------------------------------------------
 colvars: Collective variables module (re)initialized.
 colvars: ----------------------------------------------------------------------
+colvars: Current simulation parameters: initial step = 0, integration timestep = 1
+colvars: Updating atomic parameters (masses, charges, etc).
 colvars: Re-initialized atom group for variable "one":0/0. 4 atoms: total mass = 54.028, total charge = -0.72.
 colvars: Re-initialized atom group for variable "one":0/1. 4 atoms: total mass = 54.028, total charge = -0.4.
+colvars: 
+colvars: SUMMARY OF COLVARS FEATURES USED SO FAR AND THEIR CITATIONS:
+colvars: 
+colvars: - GROMACS engine:
+colvars:   Abraham2015 https://doi.org/10.1016/j.softx.2015.06.001
+colvars: 
+colvars: - Colvars module:
+colvars: - Harmonic colvar bias implementation:
+colvars: - Optimal rotation via flexible fitting:
+colvars: - distance colvar component:
+colvars: - distanceDir colvar component (derived from distance):
+colvars:   Fiorin2013 https://doi.org/10.1080/00268976.2013.813594
+colvars: 
+colvars: - Colvars-GROMACS interface:
+colvars:   n/a 
+colvars: 
+colvars: The final output state file will be "test.restart.part0002.colvars.state".
 colvars: ----------------------------------------------------------------------
-colvars: Restarting from file "test.colvars.state.dat".
-colvars:   Restarting collective variable "one" from value: ( -0.310874 , 0.211404 , 0.926642 )
+colvars: Loading state from unformatted memory.
+colvars:   Restarting collective variable "one" from value: ( -0.310724 , 0.211419 , 0.926689 )
+colvars:   Restarted harmonic bias "harmonic1" with step number 20.
 colvars: ----------------------------------------------------------------------
-colvars: The restart output state file will be "test.restart.part0002.restart.colvars.state".
-colvars: The final output state file will be "test.restart.part0002.colvars.state".
-colvars: Writing to colvar trajectory file "test.restart.part0002.colvars.traj".
-colvars: Initializing step number to 20.
+colvars: ----------------------------------------------------------------------
+colvars: End colvars Initialization.
+colvars: 
 colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.part0002.colvars.traj".
-colvars: Saving collective variables state to "test.restart.part0002.restart.colvars.state".
 colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.part0002.colvars.traj".
-colvars: Saving collective variables state to "test.restart.part0002.restart.colvars.state".
 colvars: Saving collective variables state to "test.restart.part0002.colvars.state".
-colvars: Resetting the Collective Variables module.
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.part0002.colvars.traj".
+colvars: Saving collective variables state to "test.restart.part0002.colvars.state".
+colvars: Saving collective variables state to "test.restart.part0002.colvars.state".
diff --git a/gromacs/tests/library/000_distancedir_harmonic-ddir-fixed/AutoDiff/test.restart.colvars.state.stripped b/gromacs/tests/library/000_distancedir_harmonic-ddir-fixed/AutoDiff/test.restart.colvars.state.stripped
index a9643ab56..6e0b95ce8 100644
--- a/gromacs/tests/library/000_distancedir_harmonic-ddir-fixed/AutoDiff/test.restart.colvars.state.stripped
+++ b/gromacs/tests/library/000_distancedir_harmonic-ddir-fixed/AutoDiff/test.restart.colvars.state.stripped
@@ -5,7 +5,7 @@ configuration {
 
 colvar {
   name one
-  x ( -3.08593864856337e-01 ,  1.95821811443888e-01 ,  9.30818803385419e-01 )
+  x (     -0.30817666194887 ,       0.1958681474458 ,      0.93094726695243 )
 }
 
 restraint {
diff --git a/gromacs/tests/library/000_distancedir_harmonic-ddir-fixed/AutoDiff/test.restart.colvars.traj b/gromacs/tests/library/000_distancedir_harmonic-ddir-fixed/AutoDiff/test.restart.colvars.traj
index dfb54c4bd..5284c8d56 100644
--- a/gromacs/tests/library/000_distancedir_harmonic-ddir-fixed/AutoDiff/test.restart.colvars.traj
+++ b/gromacs/tests/library/000_distancedir_harmonic-ddir-fixed/AutoDiff/test.restart.colvars.traj
@@ -1,22 +1,22 @@
 # step         one                                                                       fa_one                                                                    
-          20   ( -3.10873900278629e-01 ,  2.11404356508760e-01 ,  9.26642118713945e-01 ) (  1.09693927975316e+00 , -1.76903165526531e-01 , -7.75414124939829e-01 ) 
-          21   ( -3.10883853126719e-01 ,  2.10567919487789e-01 ,  9.26829208186529e-01 ) (  1.09694760829644e+00 , -1.76203235027382e-01 , -7.75570681410487e-01 ) 
-          22   ( -3.11049991351596e-01 ,  2.09654548979040e-01 ,  9.26980513804129e-01 ) (  1.09708663276302e+00 , -1.75438926585661e-01 , -7.75697293951295e-01 ) 
-          23   ( -3.11341443297634e-01 ,  2.08671214998594e-01 ,  9.27104540877865e-01 ) (  1.09733051975146e+00 , -1.74616072710824e-01 , -7.75801079806597e-01 ) 
-          24   ( -3.11723074231696e-01 ,  2.07627794106425e-01 ,  9.27210560825339e-01 ) (  1.09764986851708e+00 , -1.73742938108257e-01 , -7.75889797298644e-01 ) 
-          25   ( -3.12158273431782e-01 ,  2.06537342469155e-01 ,  9.27307682753609e-01 ) (  1.09801404320771e+00 , -1.72830448178189e-01 , -7.75971068928220e-01 ) 
-          26   ( -3.12609997183346e-01 ,  2.05415663605210e-01 ,  9.27404655372540e-01 ) (  1.09839204564302e+00 , -1.71891827304840e-01 , -7.76052215615741e-01 ) 
-          27   ( -3.13043637307834e-01 ,  2.04280658881946e-01 ,  9.27509080035252e-01 ) (  1.09875491569920e+00 , -1.70942055352412e-01 , -7.76139598173499e-01 ) 
-          28   ( -3.13427537160295e-01 ,  2.03151611859531e-01 ,  9.27627404483344e-01 ) (  1.09907616309573e+00 , -1.69997268804055e-01 , -7.76238612071663e-01 ) 
-          29   ( -3.13734134816361e-01 ,  2.02047600274335e-01 ,  9.27764873162598e-01 ) (  1.09933272401433e+00 , -1.69073431909563e-01 , -7.76353645862462e-01 ) 
-          30   ( -3.13941154495898e-01 ,  2.00987177816775e-01 ,  9.27925161781397e-01 ) (  1.09950595808217e+00 , -1.68186070397077e-01 , -7.76487775378673e-01 ) 
-          31   ( -3.14030994670674e-01 ,  1.99987700405082e-01 ,  9.28110690636001e-01 ) (  1.09958113634042e+00 , -1.67349707698973e-01 , -7.76643025924205e-01 ) 
-          32   ( -3.13990535521189e-01 ,  1.99065199194795e-01 ,  9.28322675621281e-01 ) (  1.09954728012413e+00 , -1.66577758686204e-01 , -7.76820414959888e-01 ) 
-          33   ( -3.13811179751699e-01 ,  1.98234215093668e-01 ,  9.28561112382510e-01 ) (  1.09939719521622e+00 , -1.65882391190381e-01 , -7.77019938841684e-01 ) 
-          34   ( -3.13488342086411e-01 ,  1.97508066400127e-01 ,  9.28824861361277e-01 ) (  1.09912704465791e+00 , -1.65274749963627e-01 , -7.77240643987117e-01 ) 
-          35   ( -3.13019919852056e-01 ,  1.96898397632424e-01 ,  9.29112237991512e-01 ) (  1.09873506893220e+00 , -1.64764579138812e-01 , -7.77481120751297e-01 ) 
-          36   ( -3.12407184423245e-01 ,  1.96414771631671e-01 ,  9.29420781242608e-01 ) (  1.09822233192537e+00 , -1.64359880901382e-01 , -7.77739309743814e-01 ) 
-          37   ( -3.11652773450002e-01 ,  1.96063917381024e-01 ,  9.29748078299777e-01 ) (  1.09759104082296e+00 , -1.64066286064441e-01 , -7.78013191921254e-01 ) 
-          38   ( -3.10761279956207e-01 ,  1.95849238240613e-01 ,  9.30091663633511e-01 ) (  1.09684503906735e+00 , -1.63886642559745e-01 , -7.78300704128522e-01 ) 
-          39   ( -3.09739056531641e-01 ,  1.95770115568982e-01 ,  9.30449234890865e-01 ) (  1.09598964250568e+00 , -1.63820432708124e-01 , -7.78599919756676e-01 ) 
-          40   ( -3.08593864856337e-01 ,  1.95821811443888e-01 ,  9.30818803385419e-01 ) (  1.09503134611178e+00 , -1.63863691816245e-01 , -7.78909174672918e-01 ) 
+          20   ( -3.10724150753660e-01 ,  2.11419101706274e-01 ,  9.26688979956128e-01 ) (  3.32211072705070e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          21   ( -3.10722637481973e-01 ,  2.10583980160159e-01 ,  9.26879619937860e-01 ) (  3.32210619476656e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          22   ( -3.10877135088908e-01 ,  2.09671975774600e-01 ,  9.27034556774281e-01 ) (  3.32256899870771e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          23   ( -3.11156771498279e-01 ,  2.08690057256423e-01 ,  9.27162296231398e-01 ) (  3.32340707215601e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          24   ( -3.11526414791607e-01 ,  2.07648099145394e-01 ,  9.27272106670093e-01 ) (  3.32451571071889e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          25   ( -3.11949455095936e-01 ,  2.06559154362725e-01 ,  9.27373092781058e-01 ) (  3.32578563634033e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          26   ( -3.12388847434885e-01 ,  2.05439021980326e-01 ,  9.27473997611831e-01 ) (  3.32710593723229e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          27   ( -3.12809980850511e-01 ,  2.04305597836951e-01 ,  9.27582416054115e-01 ) (  3.32837260684817e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          28   ( -3.13181194024425e-01 ,  2.03178159237175e-01 ,  9.27704788884066e-01 ) (  3.32949013105527e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          29   ( -3.13474918339783e-01 ,  2.02075777359962e-01 ,  9.27846353539331e-01 ) (  3.33037504458960e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          30   ( -3.13668869410699e-01 ,  2.01016999575102e-01 ,  9.28010779163926e-01 ) (  3.33095969104440e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          31   ( -3.13745434737153e-01 ,  2.00019176206034e-01 ,  9.28200480139638e-01 ) (  3.33119056053970e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          32   ( -3.13691480974416e-01 ,  1.99098333881233e-01 ,  9.28416667348123e-01 ) (  3.33102786812914e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          33   ( -3.13498394796557e-01 ,  1.98269010145880e-01 ,  9.28659332627286e-01 ) (  3.33044579837917e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          34   ( -3.13161572624239e-01 ,  1.97544521088611e-01 ,  9.28927333874606e-01 ) (  3.32943103797579e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          35   ( -3.12678891449374e-01 ,  1.96936509818729e-01 ,  9.29218984923580e-01 ) (  3.32797819140519e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          36   ( -3.12051601211012e-01 ,  1.96454538216848e-01 ,  9.29531824412510e-01 ) (  3.32609245125784e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          37   ( -3.11282317383170e-01 ,  1.96105334367771e-01 ,  9.29863439821713e-01 ) (  3.32378350694454e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          38   ( -3.10375610877295e-01 ,  1.95892300700812e-01 ,  9.30211366678933e-01 ) (  3.32106725105046e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          39   ( -3.09337813221428e-01 ,  1.95814817676749e-01 ,  9.30573304199947e-01 ) (  3.31796509876705e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          40   ( -3.08176661948874e-01 ,  1.95868147445796e-01 ,  9.30947266952431e-01 ) (  3.31450281613893e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
diff --git a/gromacs/tests/library/000_distancedir_harmonic-ddir-fixed/gromacs-version.txt b/gromacs/tests/library/000_distancedir_harmonic-ddir-fixed/gromacs-version.txt
index 30e5ca48b..e69de29bb 100644
--- a/gromacs/tests/library/000_distancedir_harmonic-ddir-fixed/gromacs-version.txt
+++ b/gromacs/tests/library/000_distancedir_harmonic-ddir-fixed/gromacs-version.txt
@@ -1,3 +0,0 @@
-        :-) GROMACS - gmx mdrun, 2020.3-MODIFIED (double precision) (-:
-colvars: Initializing the collective variables module, version "2019-12-05".
-colvars: This version was built with the C++11 standard or higher.colvars: Using GROMACS interface, version "2019-05-06".
diff --git a/gromacs/tests/library/000_distancedir_harmonic-ddir-moving/AutoDiff/test.colvars.out b/gromacs/tests/library/000_distancedir_harmonic-ddir-moving/AutoDiff/test.colvars.out
index e69de29bb..a765c9e43 100644
--- a/gromacs/tests/library/000_distancedir_harmonic-ddir-moving/AutoDiff/test.colvars.out
+++ b/gromacs/tests/library/000_distancedir_harmonic-ddir-moving/AutoDiff/test.colvars.out
@@ -0,0 +1,162 @@
+colvars: ----------------------------------------------------------------------
+colvars: Please cite Fiorin et al, Mol Phys 2013:
+colvars:   https://doi.org/10.1080/00268976.2013.813594
+colvars: as well as all other papers listed below for individual features used.
+colvars: This version was built with the C++11 standard or higher.
+colvars: Summary of compile-time features available in this build:
+colvars:   - SMP parallelism: enabled (num. threads = 2)
+colvars:   - Multiple replicas: available, but not (yet) enabled
+colvars:   - Lepton custom functions: available
+colvars:   - Tcl interpreter: not available
+colvars: ----------------------------------------------------------------------
+colvars: Start colvars Initialization.
+colvars: ----------------------------------------------------------------------
+colvars: Reading new configuration:
+colvars: # units = "" [default]
+colvars: # indexFile = "index.ndx"
+colvars: The following index groups are currently defined:
+colvars:   Protein (104 atoms)
+colvars:   Protein_noH (51 atoms)
+colvars:   Protein_Backbone (40 atoms)
+colvars:   Protein_C-alpha (10 atoms)
+colvars:   RMSD_atoms (10 atoms)
+colvars:   Protein_C-alpha_1_2 (2 atoms)
+colvars:   Protein_C-alpha_9_10 (2 atoms)
+colvars:   Protein_C-alpha_1 (1 atoms)
+colvars:   group1 (4 atoms)
+colvars:   Protein_C-alpha_2 (1 atoms)
+colvars:   group2 (4 atoms)
+colvars:   Protein_C-alpha_3 (1 atoms)
+colvars:   group3 (4 atoms)
+colvars:   Protein_C-alpha_4 (1 atoms)
+colvars:   group4 (4 atoms)
+colvars:   Protein_C-alpha_5 (1 atoms)
+colvars:   group5 (4 atoms)
+colvars:   Protein_C-alpha_6 (1 atoms)
+colvars:   group6 (4 atoms)
+colvars:   Protein_C-alpha_7 (1 atoms)
+colvars:   group7 (4 atoms)
+colvars:   Protein_C-alpha_8 (1 atoms)
+colvars:   group8 (4 atoms)
+colvars:   Protein_C-alpha_9 (1 atoms)
+colvars:   group9 (4 atoms)
+colvars:   Protein_C-alpha_10 (1 atoms)
+colvars:   group10 (4 atoms)
+colvars:   heavy_atoms (51 atoms)
+colvars: # smp = on [default]
+colvars: # colvarsTrajFrequency = 1
+colvars: # colvarsRestartFrequency = 10
+colvars: # scriptedColvarForces = off [default]
+colvars: # scriptingAfterBiases = off [default]
+colvars: # defaultInputStateFile = "" [default]
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new collective variable.
+colvars:   # name = "one"
+colvars:   Initializing a new "distanceDir" component.
+colvars:     # name = "" [default]
+colvars:     # componentCoeff = 1 [default]
+colvars:     # componentExp = 1 [default]
+colvars:     # period = 0 [default]
+colvars:     # wrapAround = 0 [default]
+colvars:     # forceNoPBC = off [default]
+colvars:     # scalable = on [default]
+colvars:       Initializing atom group "group1".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "group1"
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group1" defined with 4 atoms requested: total mass = 54.028, total charge = -0.72.
+colvars:       Initializing atom group "group2".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "group2"
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group2" defined with 4 atoms requested: total mass = 54.028, total charge = -0.4.
+colvars:     # oneSiteSystemForce = off [default]
+colvars:     # oneSiteTotalForce = off [default]
+colvars:   All components initialized.
+colvars:   # timeStepFactor = 1 [default]
+colvars:   # width = 0.05
+colvars:   # hardLowerBoundary = off [default]
+colvars:   # hardUpperBoundary = off [default]
+colvars:   # expandBoundaries = off [default]
+colvars:   # extendedLagrangian = off [default]
+colvars:   # outputValue = on [default]
+colvars:   # outputVelocity = off [default]
+colvars:   # outputTotalForce = off [default]
+colvars:   # outputAppliedForce = on
+colvars:   # subtractAppliedForce = off [default]
+colvars:   # runAve = off [default]
+colvars:   # corrFunc = off [default]
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables initialized, 1 in total.
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new "harmonic" instance.
+colvars:   # name = "harmonic1" [default]
+colvars:   # colvars = { one }
+colvars:   # stepZeroData = off [default]
+colvars:   # outputEnergy = on
+colvars:   # outputFreq = 10 [default]
+colvars:   # timeStepFactor = 1 [default]
+colvars:   # writeTISamples = off [default]
+colvars:   # writeTIPMF = off [default]
+colvars:   # centers = { ( 1 , 0 , 0 ) }
+colvars:   # targetCenters = { ( -0.707107 , 0.707107 , 0 ) }
+colvars:   Initial step for restraint change: 0
+colvars:   # targetNumSteps = 10
+colvars:   # targetNumStages = 0 [default]
+colvars:   # outputAccumulatedWork = on
+colvars:   # outputCenters = on
+colvars:   # forceConstant = 0.004184
+colvars:   # decoupling = off [default]
+colvars:   # targetForceConstant = -1 [default]
+colvars:   The force constant for colvar "one" will be rescaled to 1.6736 according to the specified width (0.05).
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables biases initialized, 1 in total.
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module (re)initialized.
+colvars: ----------------------------------------------------------------------
+colvars: Current simulation parameters: initial step = 0, integration timestep = 1
+colvars: Updating atomic parameters (masses, charges, etc).
+colvars: Re-initialized atom group for variable "one":0/0. 4 atoms: total mass = 54.028, total charge = -0.72.
+colvars: Re-initialized atom group for variable "one":0/1. 4 atoms: total mass = 54.028, total charge = -0.4.
+colvars: 
+colvars: SUMMARY OF COLVARS FEATURES USED SO FAR AND THEIR CITATIONS:
+colvars: 
+colvars: - GROMACS engine:
+colvars:   Abraham2015 https://doi.org/10.1016/j.softx.2015.06.001
+colvars: 
+colvars: - Colvars module:
+colvars: - Harmonic colvar bias implementation:
+colvars: - Optimal rotation via flexible fitting:
+colvars: - distance colvar component:
+colvars: - distanceDir colvar component (derived from distance):
+colvars:   Fiorin2013 https://doi.org/10.1080/00268976.2013.813594
+colvars: 
+colvars: - Colvars-GROMACS interface:
+colvars:   n/a 
+colvars: 
+colvars: The final output state file will be "test.colvars.state".
+colvars: ----------------------------------------------------------------------
+colvars: End colvars Initialization.
+colvars: 
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
+colvars: Saving collective variables state to "test.colvars.state".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
+colvars: Saving collective variables state to "test.colvars.state".
+colvars: Saving collective variables state to "test.colvars.state".
diff --git a/gromacs/tests/library/000_distancedir_harmonic-ddir-moving/AutoDiff/test.colvars.state.stripped b/gromacs/tests/library/000_distancedir_harmonic-ddir-moving/AutoDiff/test.colvars.state.stripped
index 668eb79a8..279745a31 100644
--- a/gromacs/tests/library/000_distancedir_harmonic-ddir-moving/AutoDiff/test.colvars.state.stripped
+++ b/gromacs/tests/library/000_distancedir_harmonic-ddir-moving/AutoDiff/test.colvars.state.stripped
@@ -5,16 +5,16 @@ configuration {
 
 colvar {
   name one
-  x ( -3.10885706960921e-01 ,  2.11412551292752e-01 ,  9.26636288067383e-01 )
+  x (     -0.31085916407103 ,      0.21148785049618 ,      0.92662801015594 )
 }
 
 restraint {
   configuration {
     step 20
     name harmonic1
-    firstStep            0
-    centers  ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 )
-    accumulatedWork -5.55059495927072e-01
+firstStep            0
+centers  ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 )
+accumulatedWork -2.52812949338518e+01
   }
 }
 
diff --git a/gromacs/tests/library/000_distancedir_harmonic-ddir-moving/AutoDiff/test.colvars.traj b/gromacs/tests/library/000_distancedir_harmonic-ddir-moving/AutoDiff/test.colvars.traj
index a0e19b09e..c1c7d78ce 100644
--- a/gromacs/tests/library/000_distancedir_harmonic-ddir-moving/AutoDiff/test.colvars.traj
+++ b/gromacs/tests/library/000_distancedir_harmonic-ddir-moving/AutoDiff/test.colvars.traj
@@ -1,22 +1,22 @@
 # step         one                                                                       fa_one                                                                     E_harmonic1           x0_one                                                                    W_harmonic1          
-           0   ( -3.30999991751309e-01 ,  2.15045331613065e-01 ,  9.18800582722965e-01 ) (  1.11378079309750e+00 , -1.79949933493813e-01 , -7.68852327622577e-01 )   2.22756158619499e+00 (  1.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 )  0.00000000000000e+00
-           1   ( -3.30676782623035e-01 ,  2.14698535143340e-01 ,  9.18998043763632e-01 ) (  1.11048488664575e+00 , -1.08566615530599e-01 , -7.69017563021407e-01 )   2.19449259764792e+00 (  9.96384506389575e-01 ,  8.49583158190100e-02 ,  0.00000000000000e+00 ) -1.72056748042513e-02
-           2   ( -3.30191402709992e-01 ,  2.14462744628538e-01 ,  9.19227593549499e-01 ) (  1.09445346557288e+00 , -3.77530718922370e-03 , -7.69209650282220e-01 )   2.13853504700783e+00 (  9.77711878328341e-01 ,  2.09951144259006e-01 ,  0.00000000000000e+00 ) -4.66529868068846e-02
-           3   ( -3.29533211475485e-01 ,  2.14332374411399e-01 ,  9.19494152136829e-01 ) (  1.04314868322252e+00 ,  1.54321220161941e-01 , -7.69432706508098e-01 )   2.03632995237275e+00 (  9.17059383197694e-01 ,  3.98750658543737e-01 ,  0.00000000000000e+00 ) -1.00805936302149e-01
-           4   ( -3.28699069057470e-01 ,  2.14296787722334e-01 ,  9.19800961497998e-01 ) (  8.99582104322054e-01 ,  3.77633009931505e-01 , -7.69689444581524e-01 )   1.84545470089225e+00 (  7.46327346241351e-01 ,  6.65579065365146e-01 ,  0.00000000000000e+00 ) -1.99926587941052e-01
-           5   ( -3.27691834282163e-01 ,  2.14340399151662e-01 ,  9.20150126357812e-01 ) (  5.94442023130421e-01 ,  5.93742346795334e-01 , -7.69981625736217e-01 )   1.55205903108605e+00 (  3.82683432365090e-01 ,  9.23879532511287e-01 ,  0.00000000000000e+00 ) -3.39925761052374e-01
-           6   ( -3.26525219575073e-01 ,  2.14443853732057e-01 ,  9.20540664271815e-01 ) (  2.25456984382301e-01 ,  6.55988226043346e-01 , -7.70308427862655e-01 )   1.28408996002688e+00 ( -5.70976569767208e-02 ,  9.98368598047719e-01 ,  0.00000000000000e+00 ) -4.54082888609383e-01
-           7   ( -3.25217810308112e-01 ,  2.14583532852425e-01 ,  9.20970837370527e-01 ) ( -3.45446132883389e-02 ,  5.99010452204356e-01 , -7.70668396711657e-01 )   1.13998163222684e+00 ( -3.66499613950964e-01 ,  9.30418203268721e-01 ,  0.00000000000000e+00 ) -5.12696099304228e-01
-           8   ( -3.23796753972870e-01 ,  2.14734087750040e-01 ,  9.21436342714346e-01 ) ( -1.83336242013975e-01 ,  5.23058985434512e-01 , -7.71057931583365e-01 )   1.07759705274523e+00 ( -5.42888821389189e-01 ,  8.39804577036026e-01 ,  0.00000000000000e+00 ) -5.38347687996117e-01
-           9   ( -3.22294835838418e-01 ,  2.14869803103587e-01 ,  9.21931128938661e-01 ) ( -2.69600896841635e-01 ,  4.60035016859046e-01 , -7.71471968695871e-01 )   1.05101082552318e+00 ( -6.44475639903469e-01 ,  7.64624842371090e-01 ,  0.00000000000000e+00 ) -5.49741754293482e-01
-          10   ( -3.20749363670832e-01 ,  2.14966659531062e-01 ,  9.22447386572705e-01 ) ( -3.23303886977151e-01 ,  4.11822853801310e-01 , -7.71903973084039e-01 )   1.03962620687203e+00 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -5.55059495927072e-01
-          11   ( -3.19200405834927e-01 ,  2.15004012199105e-01 ,  9.22975826147741e-01 ) ( -3.24600054894236e-01 ,  4.11791597088692e-01 , -7.72346171320430e-01 )   1.04141506145259e+00 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -5.55059495927072e-01
-          12   ( -3.17690153264675e-01 ,  2.14966086384984e-01 ,  9.23505575631783e-01 ) ( -3.25863834245023e-01 ,  4.11823333409948e-01 , -7.72789465688676e-01 )   1.04324719728625e+00 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -5.55059495927072e-01
-          13   ( -3.16259183478589e-01 ,  2.14842289084984e-01 ,  9.24025389091761e-01 ) ( -3.27061269762020e-01 ,  4.11926926990588e-01 , -7.73224445591986e-01 )   1.04508713028118e+00 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -5.55059495927072e-01
-          14   ( -3.14945243314928e-01 ,  2.14626623157147e-01 ,  9.24524151304584e-01 ) ( -3.28160774890971e-01 ,  4.12107396239002e-01 , -7.73641809811676e-01 )   1.04689728740514e+00 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -5.55059495927072e-01
-          15   ( -3.13782120484417e-01 ,  2.14317396540321e-01 ,  9.24991261798987e-01 ) ( -3.29134076075543e-01 ,  4.12366157071962e-01 , -7.74032687873392e-01 )   1.04863968622001e+00 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -5.55059495927072e-01
-          16   ( -3.12796860422836e-01 ,  2.13914513281047e-01 ,  9.25418124480686e-01 ) ( -3.29958541695074e-01 ,  4.12703289783323e-01 , -7.74389886565438e-01 )   1.05028243433359e+00 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -5.55059495927072e-01
-          17   ( -3.12009150054690e-01 ,  2.13419871583257e-01 ,  9.25798168444686e-01 ) ( -3.30617697731138e-01 ,  4.13117205956034e-01 , -7.74707907354513e-01 )   1.05179998760465e+00 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -5.55059495927072e-01
-          18   ( -3.11428813565447e-01 ,  2.12836854235221e-01 ,  9.26127727454735e-01 ) ( -3.31103323305337e-01 ,  4.13605074872870e-01 , -7.74983682334123e-01 )   1.05317671671676e+00 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -5.55059495927072e-01
-          19   ( -3.11057435290019e-01 ,  2.12166908276454e-01 ,  9.26406214888051e-01 ) ( -3.31414092646215e-01 ,  4.14165685651166e-01 , -7.75216720618321e-01 )   1.05440903429928e+00 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -5.55059495927072e-01
-          20   ( -3.10885706960921e-01 ,  2.11412551292752e-01 ,  9.26636288067383e-01 ) ( -3.31557794912004e-01 ,  4.14796931575128e-01 , -7.75409245854786e-01 )   1.05550497653936e+00 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -5.55059495927072e-01
+           0   ( -3.30999991751309e-01 ,  2.15045331613065e-01 ,  9.18800582722965e-01 ) (  3.38426402875894e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 )   3.04684940271844e+00 (  1.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 )  0.00000000000000e+00
+           1   ( -3.30675795098964e-01 ,  2.14698617732066e-01 ,  9.18998379802493e-01 ) (  3.31163937209541e+00 ,  2.82372218605279e-01 ,  0.00000000000000e+00 )   2.98057905225948e+00 (  9.96384506389575e-01 ,  8.49583158190100e-02 ,  0.00000000000000e+00 ) -3.31563622325896e+00
+           2   ( -3.30188467095213e-01 ,  2.14463077754792e-01 ,  9.19228570311680e-01 ) (  3.15510994911585e+00 ,  6.77519582980243e-01 ,  0.00000000000000e+00 )   2.87107994832291e+00 (  9.77711878328341e-01 ,  2.09951144259006e-01 ,  0.00000000000000e+00 ) -6.52544882677179e+00
+           3   ( -3.29527469842356e-01 ,  2.14333250256405e-01 ,  9.19496005675838e-01 ) (  2.81300149062219e+00 ,  1.22313365679647e+00 ,  0.00000000000000e+00 )   2.67897652696889e+00 (  9.17059383197694e-01 ,  3.98750658543737e-01 ,  0.00000000000000e+00 ) -9.55241697586774e+00
+           4   ( -3.28689747860648e-01 ,  2.14298645630427e-01 ,  9.19803859598484e-01 ) (  2.10159215847126e+00 ,  1.87421210231479e+00 ,  0.00000000000000e+00 )   2.34397826661473e+00 (  7.46327346241351e-01 ,  6.65579065365146e-01 ,  0.00000000000000e+00 ) -1.22726943175312e+01
+           5   ( -3.27678398494208e-01 ,  2.14343848901894e-01 ,  9.20154107526665e-01 ) (  9.62013365533624e-01 ,  2.32250571425546e+00 ,  0.00000000000000e+00 )   1.87803706343684e+00 (  3.82683432365090e-01 ,  9.23879532511287e-01 ,  0.00000000000000e+00 ) -1.46146682920846e+01
+           6   ( -3.26507450158953e-01 ,  2.14449580466058e-01 ,  9.20545632996339e-01 ) ( -1.31261398356140e-01 ,  2.29514248383312e+00 ,  0.00000000000000e+00 )   1.49337652196477e+00 ( -5.70976569767208e-02 ,  9.98368598047719e-01 ,  0.00000000000000e+00 ) -1.67563718529002e+01
+           7   ( -3.25195922645399e-01 ,  2.14592181044706e-01 ,  9.20976551128900e-01 ) ( -8.06534629945617e-01 ,  2.04751784914132e+00 ,  0.00000000000000e+00 )   1.29974197963183e+00 ( -3.66499613950964e-01 ,  9.30418203268721e-01 ,  0.00000000000000e+00 ) -1.88822756004184e+01
+           8   ( -3.23771158873574e-01 ,  2.14746179117133e-01 ,  9.21442518682666e-01 ) ( -1.17328978667786e+00 ,  1.81498327875003e+00 ,  0.00000000000000e+00 )   1.21846032286028e+00 ( -5.42888821389189e-01 ,  8.39804577036026e-01 ,  0.00000000000000e+00 ) -2.10149754520754e+01
+           9   ( -3.22266073341863e-01 ,  2.14885757969215e-01 ,  9.21937464796183e-01 ) ( -1.38233911230013e+00 ,  1.64004775417763e+00 ,  0.00000000000000e+00 )   1.18426368897500e+00 ( -6.44475639903469e-01 ,  7.64624842371090e-01 ,  0.00000000000000e+00 ) -2.31484337646817e+01
+          10   ( -3.20718044577649e-01 ,  2.14986818712036e-01 ,  9.22453578052775e-01 ) ( -1.51180850991670e+00 ,  1.51180850991670e+00 ,  0.00000000000000e+00 )   1.16969980593972e+00 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -2.52812949338518e+01
+          11   ( -3.19167175358182e-01 ,  2.15028654363293e-01 ,  9.22981577268252e-01 ) ( -1.51256984177381e+00 ,  1.51256984177381e+00 ,  0.00000000000000e+00 )   1.17198175005017e+00 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -2.52812949338518e+01
+          12   ( -3.17655640337977e-01 ,  2.14995471205116e-01 ,  9.23510607152273e-01 ) ( -1.51335014487906e+00 ,  1.51335014487906e+00 ,  0.00000000000000e+00 )   1.17431884672886e+00 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -2.52812949338518e+01
+          13   ( -3.16223990212843e-01 ,  2.14876659918937e-01 ,  9.24029441649967e-01 ) ( -1.51413433568340e+00 ,  1.51413433568340e+00 ,  0.00000000000000e+00 )   1.17666584553126e+00 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -2.52812949338518e+01
+          14   ( -3.14909941889115e-01 ,  2.14666211292004e-01 ,  9.24526985127493e-01 ) ( -1.51490635984962e+00 ,  1.51490635984962e+00 ,  0.00000000000000e+00 )   1.17897472706138e+00 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -2.52812949338518e+01
+          15   ( -3.13747226460728e-01 ,  2.14362419073791e-01 ,  9.24992665472020e-01 ) ( -1.51564992286108e+00 ,  1.51564992286108e+00 ,  0.00000000000000e+00 )   1.18119689393380e+00 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -2.52812949338518e+01
+          16   ( -3.12762860405954e-01 ,  2.13965183257168e-01 ,  9.25417902087706e-01 ) ( -1.51635124986036e+00 ,  1.51635124986036e+00 ,  0.00000000000000e+00 )   1.18329140308997e+00 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -2.52812949338518e+01
+          17   ( -3.11976478680631e-01 ,  2.13476395624341e-01 ,  9.25796146709022e-01 ) ( -1.51699925158927e+00 ,  1.51699925158927e+00 ,  0.00000000000000e+00 )   1.18522542082430e+00 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -2.52812949338518e+01
+          18   ( -3.11397857391711e-01 ,  2.12899437008971e-01 ,  9.26123752061848e-01 ) ( -1.51758706455595e+00 ,  1.51758706455595e+00 ,  0.00000000000000e+00 )   1.18697877425327e+00 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -2.52812949338518e+01
+          19   ( -3.11028536021993e-01 ,  2.12235749785969e-01 ,  9.26400149121751e-01 ) ( -1.51811299861783e+00 ,  1.51811299861783e+00 ,  0.00000000000000e+00 )   1.18854672634015e+00 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -2.52812949338518e+01
+          20   ( -3.10859164071033e-01 ,  2.11487850496175e-01 ,  9.26628010155945e-01 ) ( -1.51858037981550e+00 ,  1.51858037981550e+00 ,  0.00000000000000e+00 )   1.18993946206487e+00 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -2.52812949338518e+01
diff --git a/gromacs/tests/library/000_distancedir_harmonic-ddir-moving/AutoDiff/test.restart.colvars.out b/gromacs/tests/library/000_distancedir_harmonic-ddir-moving/AutoDiff/test.restart.colvars.out
index e69de29bb..25fdd7aa4 100644
--- a/gromacs/tests/library/000_distancedir_harmonic-ddir-moving/AutoDiff/test.restart.colvars.out
+++ b/gromacs/tests/library/000_distancedir_harmonic-ddir-moving/AutoDiff/test.restart.colvars.out
@@ -0,0 +1,167 @@
+colvars: ----------------------------------------------------------------------
+colvars: Please cite Fiorin et al, Mol Phys 2013:
+colvars:   https://doi.org/10.1080/00268976.2013.813594
+colvars: as well as all other papers listed below for individual features used.
+colvars: This version was built with the C++11 standard or higher.
+colvars: Summary of compile-time features available in this build:
+colvars:   - SMP parallelism: enabled (num. threads = 2)
+colvars:   - Multiple replicas: available, but not (yet) enabled
+colvars:   - Lepton custom functions: available
+colvars:   - Tcl interpreter: not available
+colvars: ----------------------------------------------------------------------
+colvars: Start colvars Initialization.
+colvars: ----------------------------------------------------------------------
+colvars: Reading new configuration:
+colvars: # units = "" [default]
+colvars: # indexFile = "index.ndx"
+colvars: The following index groups are currently defined:
+colvars:   Protein (104 atoms)
+colvars:   Protein_noH (51 atoms)
+colvars:   Protein_Backbone (40 atoms)
+colvars:   Protein_C-alpha (10 atoms)
+colvars:   RMSD_atoms (10 atoms)
+colvars:   Protein_C-alpha_1_2 (2 atoms)
+colvars:   Protein_C-alpha_9_10 (2 atoms)
+colvars:   Protein_C-alpha_1 (1 atoms)
+colvars:   group1 (4 atoms)
+colvars:   Protein_C-alpha_2 (1 atoms)
+colvars:   group2 (4 atoms)
+colvars:   Protein_C-alpha_3 (1 atoms)
+colvars:   group3 (4 atoms)
+colvars:   Protein_C-alpha_4 (1 atoms)
+colvars:   group4 (4 atoms)
+colvars:   Protein_C-alpha_5 (1 atoms)
+colvars:   group5 (4 atoms)
+colvars:   Protein_C-alpha_6 (1 atoms)
+colvars:   group6 (4 atoms)
+colvars:   Protein_C-alpha_7 (1 atoms)
+colvars:   group7 (4 atoms)
+colvars:   Protein_C-alpha_8 (1 atoms)
+colvars:   group8 (4 atoms)
+colvars:   Protein_C-alpha_9 (1 atoms)
+colvars:   group9 (4 atoms)
+colvars:   Protein_C-alpha_10 (1 atoms)
+colvars:   group10 (4 atoms)
+colvars:   heavy_atoms (51 atoms)
+colvars: # smp = on [default]
+colvars: # colvarsTrajFrequency = 1
+colvars: # colvarsRestartFrequency = 10
+colvars: # scriptedColvarForces = off [default]
+colvars: # scriptingAfterBiases = off [default]
+colvars: # defaultInputStateFile = "" [default]
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new collective variable.
+colvars:   # name = "one"
+colvars:   Initializing a new "distanceDir" component.
+colvars:     # name = "" [default]
+colvars:     # componentCoeff = 1 [default]
+colvars:     # componentExp = 1 [default]
+colvars:     # period = 0 [default]
+colvars:     # wrapAround = 0 [default]
+colvars:     # forceNoPBC = off [default]
+colvars:     # scalable = on [default]
+colvars:       Initializing atom group "group1".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "group1"
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group1" defined with 4 atoms requested: total mass = 54.028, total charge = -0.72.
+colvars:       Initializing atom group "group2".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "group2"
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group2" defined with 4 atoms requested: total mass = 54.028, total charge = -0.4.
+colvars:     # oneSiteSystemForce = off [default]
+colvars:     # oneSiteTotalForce = off [default]
+colvars:   All components initialized.
+colvars:   # timeStepFactor = 1 [default]
+colvars:   # width = 0.05
+colvars:   # hardLowerBoundary = off [default]
+colvars:   # hardUpperBoundary = off [default]
+colvars:   # expandBoundaries = off [default]
+colvars:   # extendedLagrangian = off [default]
+colvars:   # outputValue = on [default]
+colvars:   # outputVelocity = off [default]
+colvars:   # outputTotalForce = off [default]
+colvars:   # outputAppliedForce = on
+colvars:   # subtractAppliedForce = off [default]
+colvars:   # runAve = off [default]
+colvars:   # corrFunc = off [default]
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables initialized, 1 in total.
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new "harmonic" instance.
+colvars:   # name = "harmonic1" [default]
+colvars:   # colvars = { one }
+colvars:   # stepZeroData = off [default]
+colvars:   # outputEnergy = on
+colvars:   # outputFreq = 10 [default]
+colvars:   # timeStepFactor = 1 [default]
+colvars:   # writeTISamples = off [default]
+colvars:   # writeTIPMF = off [default]
+colvars:   # centers = { ( 1 , 0 , 0 ) }
+colvars:   # targetCenters = { ( -0.707107 , 0.707107 , 0 ) }
+colvars:   Initial step for restraint change: 0
+colvars:   # targetNumSteps = 10
+colvars:   # targetNumStages = 0 [default]
+colvars:   # outputAccumulatedWork = on
+colvars:   # outputCenters = on
+colvars:   # forceConstant = 0.004184
+colvars:   # decoupling = off [default]
+colvars:   # targetForceConstant = -1 [default]
+colvars:   The force constant for colvar "one" will be rescaled to 1.6736 according to the specified width (0.05).
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables biases initialized, 1 in total.
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module (re)initialized.
+colvars: ----------------------------------------------------------------------
+colvars: Current simulation parameters: initial step = 0, integration timestep = 1
+colvars: Updating atomic parameters (masses, charges, etc).
+colvars: Re-initialized atom group for variable "one":0/0. 4 atoms: total mass = 54.028, total charge = -0.72.
+colvars: Re-initialized atom group for variable "one":0/1. 4 atoms: total mass = 54.028, total charge = -0.4.
+colvars: 
+colvars: SUMMARY OF COLVARS FEATURES USED SO FAR AND THEIR CITATIONS:
+colvars: 
+colvars: - GROMACS engine:
+colvars:   Abraham2015 https://doi.org/10.1016/j.softx.2015.06.001
+colvars: 
+colvars: - Colvars module:
+colvars: - Harmonic colvar bias implementation:
+colvars: - Optimal rotation via flexible fitting:
+colvars: - distance colvar component:
+colvars: - distanceDir colvar component (derived from distance):
+colvars:   Fiorin2013 https://doi.org/10.1080/00268976.2013.813594
+colvars: 
+colvars: - Colvars-GROMACS interface:
+colvars:   n/a 
+colvars: 
+colvars: The final output state file will be "test.restart.part0002.colvars.state".
+colvars: ----------------------------------------------------------------------
+colvars: Loading state from unformatted memory.
+colvars:   Restarting collective variable "one" from value: ( -0.310859 , 0.211488 , 0.926628 )
+colvars:   Restarted harmonic bias "harmonic1" with step number 20.
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: End colvars Initialization.
+colvars: 
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.part0002.colvars.traj".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.part0002.colvars.traj".
+colvars: Saving collective variables state to "test.restart.part0002.colvars.state".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.part0002.colvars.traj".
+colvars: Saving collective variables state to "test.restart.part0002.colvars.state".
+colvars: Saving collective variables state to "test.restart.part0002.colvars.state".
diff --git a/gromacs/tests/library/000_distancedir_harmonic-ddir-moving/AutoDiff/test.restart.colvars.state.stripped b/gromacs/tests/library/000_distancedir_harmonic-ddir-moving/AutoDiff/test.restart.colvars.state.stripped
index bdc922a18..dd33f8f2d 100644
--- a/gromacs/tests/library/000_distancedir_harmonic-ddir-moving/AutoDiff/test.restart.colvars.state.stripped
+++ b/gromacs/tests/library/000_distancedir_harmonic-ddir-moving/AutoDiff/test.restart.colvars.state.stripped
@@ -5,16 +5,16 @@ configuration {
 
 colvar {
   name one
-  x ( -3.08639969524265e-01 ,  1.95850147681302e-01 ,  9.30797555253167e-01 )
+  x (     -0.30868184678574 ,      0.19609201133499 ,      0.93073274389351 )
 }
 
 restraint {
   configuration {
     step 40
     name harmonic1
-    firstStep            0
-    centers  ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 )
-    accumulatedWork -5.55059495927072e-01
+firstStep            0
+centers  ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 )
+accumulatedWork -2.52812949338518e+01
   }
 }
 
diff --git a/gromacs/tests/library/000_distancedir_harmonic-ddir-moving/AutoDiff/test.restart.colvars.traj b/gromacs/tests/library/000_distancedir_harmonic-ddir-moving/AutoDiff/test.restart.colvars.traj
index fb24bade0..b44544892 100644
--- a/gromacs/tests/library/000_distancedir_harmonic-ddir-moving/AutoDiff/test.restart.colvars.traj
+++ b/gromacs/tests/library/000_distancedir_harmonic-ddir-moving/AutoDiff/test.restart.colvars.traj
@@ -1,22 +1,22 @@
 # step         one                                                                       fa_one                                                                     E_harmonic1           x0_one                                                                    W_harmonic1          
-          20   ( -3.10885706960921e-01 ,  2.11412551292752e-01 ,  9.26636288067383e-01 ) ( -3.31557794912004e-01 ,  4.14796931575128e-01 , -7.75409245854786e-01 )   1.05550497653936e+00 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -5.55059495927072e-01
-          21   ( -3.10897091374193e-01 ,  2.10576898213230e-01 ,  9.26822727663689e-01 ) ( -3.31548268434978e-01 ,  4.15496206072072e-01 , -7.75565258508975e-01 )   1.05648042754375e+00 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -5.55059495927072e-01
-          22   ( -3.11064705021948e-01 ,  2.09664336230821e-01 ,  9.26973362833311e-01 ) ( -3.31408009334537e-01 ,  4.16259837938952e-01 , -7.75691310018915e-01 )   1.05736200976446e+00 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -5.55059495927072e-01
-          23   ( -3.11357671914477e-01 ,  2.08681834875126e-01 ,  9.27096700421886e-01 ) ( -3.31162854638869e-01 ,  4.17081995073397e-01 , -7.75794518913034e-01 )   1.05817801443891e+00 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -5.55059495927072e-01
-          24   ( -3.11740853393812e-01 ,  2.07639270301561e-01 ,  9.27202013454421e-01 ) ( -3.30842208376961e-01 ,  4.17954413108557e-01 , -7.75882644858660e-01 )   1.05895833756397e+00 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -5.55059495927072e-01
-          25   ( -3.12177635464617e-01 ,  2.06549698371545e-01 ,  9.27298412604241e-01 ) ( -3.30476709140112e-01 ,  4.18866166899594e-01 , -7.75963311667228e-01 )   1.05973085816301e+00 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -5.55059495927072e-01
-          26   ( -3.12630971759631e-01 ,  2.05428922422296e-01 ,  9.27394648102437e-01 ) ( -3.30097357328444e-01 ,  4.19804032213926e-01 , -7.76043841532119e-01 )   1.06052071553325e+00 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -5.55059495927072e-01
-          27   ( -3.13066251934311e-01 ,  2.04294843741088e-01 ,  9.27498322758918e-01 ) ( -3.29733114878271e-01 ,  4.20753029254360e-01 , -7.76130596484663e-01 )   1.06134768340546e+00 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -5.55059495927072e-01
-          28   ( -3.13451817595270e-01 ,  2.03166745880829e-01 ,  9.27615885706156e-01 ) ( -3.29410473533181e-01 ,  4.21697021543826e-01 , -7.76228973158911e-01 )   1.06222640633799e+00 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -5.55059495927072e-01
-          29   ( -3.13760105408211e-01 ,  2.02063706631599e-01 ,  9.27752582705393e-01 ) ( -3.29152498291312e-01 ,  4.22620044787581e-01 , -7.76343361207873e-01 )   1.06316692624188e+00 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -5.55059495927072e-01
-          30   ( -3.13968838424589e-01 ,  2.01004279720987e-01 ,  9.27912090681096e-01 ) ( -3.28977830503207e-01 ,  4.23506573226381e-01 , -7.76476837481941e-01 )   1.06417364922862e+00 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -5.55059495927072e-01
-          31   ( -3.14060414173331e-01 ,  2.00005821063283e-01 ,  9.28096831041933e-01 ) ( -3.28901199916659e-01 ,  4.24342083431148e-01 , -7.76631428215889e-01 )   1.06524686707691e+00 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -5.55059495927072e-01
-          32   ( -3.14021712205281e-01 ,  1.99084361748090e-01 ,  9.28308020632710e-01 ) ( -3.28933585723524e-01 ,  4.25113160586101e-01 , -7.76808151665451e-01 )   1.06638313529438e+00 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -5.55059495927072e-01
-          33   ( -3.13844134973355e-01 ,  1.98254442559562e-01 ,  9.28545655823247e-01 ) ( -3.29082182351199e-01 ,  4.25807636963061e-01 , -7.77007004792893e-01 )   1.06757542057160e+00 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -5.55059495927072e-01
-          34   ( -3.13523097439585e-01 ,  1.97529381671397e-01 ,  9.28808597477653e-01 ) ( -3.29350826559459e-01 ,  4.26414367914278e-01 , -7.77227034369300e-01 )   1.06881338799430e+00 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -5.55059495927072e-01
-          35   ( -3.13056497779899e-01 ,  1.96920823570625e-01 ,  9.29095161133697e-01 ) ( -3.29741277154683e-01 ,  4.26923609333004e-01 , -7.77466830836678e-01 )   1.07008574464239e+00 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -5.55059495927072e-01
-          36   ( -3.12445608882840e-01 ,  1.96438331222221e-01 ,  9.29402885468116e-01 ) ( -3.30252468983742e-01 ,  4.27327358930148e-01 , -7.77724334559719e-01 )   1.07137966721610e+00 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -5.55059495927072e-01
-          37   ( -3.11693070648280e-01 ,  1.96088634007210e-01 ,  9.29729357029793e-01 ) ( -3.30882192978423e-01 ,  4.27619985559669e-01 , -7.77997525962531e-01 )   1.07268406797811e+00 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -5.55059495927072e-01
-          38   ( -3.10803479062424e-01 ,  1.95875135976297e-01 ,  9.30072109306026e-01 ) ( -3.31626603217466e-01 ,  4.27798640711938e-01 , -7.78284341067283e-01 )   1.07398947957346e+00 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -5.55059495927072e-01
-          39   ( -3.09783190290509e-01 ,  1.95797219440961e-01 ,  9.30428838693547e-01 ) ( -3.32480380861805e-01 ,  4.27863841268707e-01 , -7.78582852218760e-01 )   1.07528911100899e+00 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -5.55059495927072e-01
-          40   ( -3.08639969524265e-01 ,  1.95850147681302e-01 ,  9.30797555253167e-01 ) ( -3.33437027998998e-01 ,  4.27819550917190e-01 , -7.78891394235850e-01 )   1.07657937834902e+00 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -5.55059495927072e-01
+          20   ( -3.10859164071033e-01 ,  2.11487850496175e-01 ,  9.26628010155945e-01 ) ( -1.51858037981550e+00 ,  1.51858037981550e+00 ,  0.00000000000000e+00 )   1.18993946206487e+00 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -2.52812949338518e+01
+          21   ( -3.10873156229150e-01 ,  2.10658851322289e-01 ,  9.26812132579036e-01 ) ( -1.51899594806485e+00 ,  1.51899594806485e+00 ,  0.00000000000000e+00 )   1.19117728505514e+00 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -2.52812949338518e+01
+          22   ( -3.11043598699693e-01 ,  2.09753138106964e-01 ,  9.26960355550455e-01 ) ( -1.51937109694223e+00 ,  1.51937109694223e+00 ,  0.00000000000000e+00 )   1.19229429624137e+00 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -2.52812949338518e+01
+          23   ( -3.11339579734293e-01 ,  2.08777677821884e-01 ,  9.27081197810728e-01 ) ( -1.51971798067949e+00 ,  1.51971798067949e+00 ,  0.00000000000000e+00 )   1.19332679521474e+00 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -2.52812949338518e+01
+          24   ( -3.11725931375998e-01 ,  2.07742343911198e-01 ,  9.27183941973785e-01 ) ( -1.52004947546253e+00 ,  1.52004947546253e+00 ,  0.00000000000000e+00 )   1.19431317279565e+00 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -2.52812949338518e+01
+          25   ( -3.12166014183763e-01 ,  2.06660189079517e-01 ,  9.27277706967142e-01 ) ( -1.52037761394650e+00 ,  1.52037761394650e+00 ,  0.00000000000000e+00 )   1.19528925937385e+00 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -2.52812949338518e+01
+          26   ( -3.12622759629733e-01 ,  2.05547013264352e-01 ,  9.27371250093291e-01 ) ( -1.52071326888274e+00 ,  1.52071326888274e+00 ,  0.00000000000000e+00 )   1.19628739156946e+00 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -2.52812949338518e+01
+          27   ( -3.13061537722483e-01 ,  2.04420714035309e-01 ,  9.27472180322477e-01 ) ( -1.52106501518819e+00 ,  1.52106501518819e+00 ,  0.00000000000000e+00 )   1.19733303498922e+00 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -2.52812949338518e+01
+          28   ( -3.13450671971929e-01 ,  2.03300570960055e-01 ,  9.27586952305638e-01 ) ( -1.52143922794226e+00 ,  1.52143922794226e+00 ,  0.00000000000000e+00 )   1.19844508370270e+00 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -2.52812949338518e+01
+          29   ( -3.13762581736334e-01 ,  2.02205657844089e-01 ,  9.27720816969194e-01 ) ( -1.52184030623188e+00 ,  1.52184030623188e+00 ,  0.00000000000000e+00 )   1.19963653272339e+00 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -2.52812949338518e+01
+          30   ( -3.13974972903305e-01 ,  2.01154524301222e-01 ,  9.27877456210419e-01 ) ( -1.52227022161315e+00 ,  1.52227022161315e+00 ,  0.00000000000000e+00 )   1.20091314495102e+00 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -2.52812949338518e+01
+          31   ( -3.14070225590611e-01 ,  2.00164522246634e-01 ,  9.28059296290512e-01 ) ( -1.52272917089779e+00 ,  1.52272917089779e+00 ,  0.00000000000000e+00 )   1.20227540056580e+00 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -2.52812949338518e+01
+          32   ( -3.14035202418071e-01 ,  1.99251679043144e-01 ,  9.28267558433843e-01 ) ( -1.52321573370437e+00 ,  1.52321573370437e+00 ,  0.00000000000000e+00 )   1.20371897491504e+00 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -2.52812949338518e+01
+          33   ( -3.13861290095337e-01 ,  1.98430532171049e-01 ,  9.28502242583186e-01 ) ( -1.52372692947072e+00 ,  1.52372692947072e+00 ,  0.00000000000000e+00 )   1.20523491903694e+00 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -2.52812949338518e+01
+          34   ( -3.13543890241182e-01 ,  1.97714397379498e-01 ,  9.28762211742751e-01 ) ( -1.52425833414814e+00 ,  1.52425833414814e+00 ,  0.00000000000000e+00 )   1.20681001818284e+00 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -2.52812949338518e+01
+          35   ( -3.13080891364439e-01 ,  1.97114918049416e-01 ,  9.29045781727047e-01 ) ( -1.52480509144991e+00 ,  1.52480509144991e+00 ,  0.00000000000000e+00 )   1.20842979986100e+00 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -2.52812949338518e+01
+          36   ( -3.12473561584780e-01 ,  1.96641657535177e-01 ,  9.29350489230162e-01 ) ( -1.52536165973704e+00 ,  1.52536165973704e+00 ,  0.00000000000000e+00 )   1.21007779010948e+00 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -2.52812949338518e+01
+          37   ( -3.11724541801110e-01 ,  1.96301347659450e-01 ,  9.29673916459944e-01 ) ( -1.52592323059771e+00 ,  1.52592323059771e+00 ,  0.00000000000000e+00 )   1.21173971762892e+00 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -2.52812949338518e+01
+          38   ( -3.10838435200327e-01 ,  1.96097396988595e-01 ,  9.30013590275169e-01 ) ( -1.52648568108896e+00 ,  1.52648568108896e+00 ,  0.00000000000000e+00 )   1.21340336784814e+00 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -2.52812949338518e+01
+          39   ( -3.09821611288606e-01 ,  1.96029194202950e-01 ,  9.30367198582729e-01 ) ( -1.52704603783020e+00 ,  1.52704603783020e+00 ,  0.00000000000000e+00 )   1.21505994952097e+00 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -2.52812949338518e+01
+          40   ( -3.08681846785739e-01 ,  1.96092011334989e-01 ,  9.30732743893511e-01 ) ( -1.52760271795577e+00 ,  1.52760271795577e+00 ,  0.00000000000000e+00 )   1.21670479744977e+00 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -2.52812949338518e+01
diff --git a/gromacs/tests/library/000_distancedir_harmonic-ddir-moving/gromacs-version.txt b/gromacs/tests/library/000_distancedir_harmonic-ddir-moving/gromacs-version.txt
index 1fcba9718..e69de29bb 100644
--- a/gromacs/tests/library/000_distancedir_harmonic-ddir-moving/gromacs-version.txt
+++ b/gromacs/tests/library/000_distancedir_harmonic-ddir-moving/gromacs-version.txt
@@ -1,3 +0,0 @@
- :-) GROMACS - gmx mdrun, 2020.7-Colvars-2023-01-31-dev-20230405-4336830f69-unknown (double precision) (-:
-colvars: Initializing the collective variables module, version 2023-01-31.
-colvars: Using GROMACS interface, version "2023-01-31".
diff --git a/gromacs/tests/library/000_protein_cvs/AutoDiff/test.colvars.out b/gromacs/tests/library/000_protein_cvs/AutoDiff/test.colvars.out
new file mode 100644
index 000000000..115691b2f
--- /dev/null
+++ b/gromacs/tests/library/000_protein_cvs/AutoDiff/test.colvars.out
@@ -0,0 +1,257 @@
+colvars: ----------------------------------------------------------------------
+colvars: Please cite Fiorin et al, Mol Phys 2013:
+colvars:   https://doi.org/10.1080/00268976.2013.813594
+colvars: as well as all other papers listed below for individual features used.
+colvars: This version was built with the C++11 standard or higher.
+colvars: Summary of compile-time features available in this build:
+colvars:   - SMP parallelism: enabled (num. threads = 2)
+colvars:   - Multiple replicas: not available
+colvars:   - Lepton custom functions: available
+colvars:   - Tcl interpreter: not available
+colvars: ----------------------------------------------------------------------
+colvars: Start colvars Initialization.
+colvars: ----------------------------------------------------------------------
+colvars: Reading new configuration:
+colvars: # units = "" [default]
+colvars: # indexFile = "index.ndx"
+colvars: The following index groups are currently defined:
+colvars:   Protein (104 atoms)
+colvars:   Protein_noH (51 atoms)
+colvars:   Protein_Backbone (40 atoms)
+colvars:   Protein_C-alpha (10 atoms)
+colvars:   RMSD_atoms (10 atoms)
+colvars:   Protein_C-alpha_1_2 (2 atoms)
+colvars:   Protein_C-alpha_9_10 (2 atoms)
+colvars:   Protein_C-alpha_1 (1 atoms)
+colvars:   group1 (4 atoms)
+colvars:   Protein_C-alpha_2 (1 atoms)
+colvars:   group2 (4 atoms)
+colvars:   Protein_C-alpha_3 (1 atoms)
+colvars:   group3 (4 atoms)
+colvars:   Protein_C-alpha_4 (1 atoms)
+colvars:   group4 (4 atoms)
+colvars:   Protein_C-alpha_5 (1 atoms)
+colvars:   group5 (4 atoms)
+colvars:   Protein_C-alpha_6 (1 atoms)
+colvars:   group6 (4 atoms)
+colvars:   Protein_C-alpha_7 (1 atoms)
+colvars:   group7 (4 atoms)
+colvars:   Protein_C-alpha_8 (1 atoms)
+colvars:   group8 (4 atoms)
+colvars:   Protein_C-alpha_9 (1 atoms)
+colvars:   group9 (4 atoms)
+colvars:   Protein_C-alpha_10 (1 atoms)
+colvars:   group10 (4 atoms)
+colvars:   heavy_atoms (51 atoms)
+colvars:   prot_N (10 atoms)
+colvars:   prot_CA (10 atoms)
+colvars:   prot_C (10 atoms)
+colvars:   prot_O (10 atoms)
+colvars: # smp = on [default]
+colvars: # colvarsTrajFrequency = 1
+colvars: # colvarsRestartFrequency = 10
+colvars: # scriptedColvarForces = off [default]
+colvars: # scriptingAfterBiases = off [default]
+colvars: # defaultInputStateFile = "" [default]
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new collective variable.
+colvars:   # name = "alpha"
+colvars:   Initializing a new "alpha" component.
+colvars:     # name = "" [default]
+colvars:     # componentCoeff = 1 [default]
+colvars:     # componentExp = 1 [default]
+colvars:     # period = 0 [default]
+colvars:     # wrapAround = 0 [default]
+colvars:     # forceNoPBC = off [default]
+colvars:     # scalable = on [default]
+colvars:     # prefix = "prot_"
+colvars:     # hBondCoeff = 0.5 [default]
+colvars:     # angleRef = 88 [default]
+colvars:     # angleTol = 15 [default]
+colvars:     # hBondCutoff = 0.33 [default]
+colvars:     # hBondExpNumer = 6 [default]
+colvars:     # hBondExpDenom = 8 [default]
+colvars:   All components initialized.
+colvars:   # timeStepFactor = 1 [default]
+colvars:   # width = 1 [default]
+colvars:   # lowerBoundary = 0 [default]
+colvars:   # upperBoundary = 1 [default]
+colvars:   # hardLowerBoundary = off [default]
+colvars:   # hardUpperBoundary = off [default]
+colvars:   # expandBoundaries = off [default]
+colvars:   # extendedLagrangian = off [default]
+colvars:   # outputValue = on [default]
+colvars:   # outputVelocity = off [default]
+colvars:   # outputTotalForce = off [default]
+colvars:   # outputAppliedForce = off [default]
+colvars:   # subtractAppliedForce = off [default]
+colvars:   # runAve = off [default]
+colvars:   # corrFunc = off [default]
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new collective variable.
+colvars:   # name = "dihedPC"
+colvars:   Initializing a new "dihedralPC" component.
+colvars:   Warning: cannot cite unknown feature "dihedPC colvar component"
+colvars:     # name = "" [default]
+colvars:     # componentCoeff = 1 [default]
+colvars:     # componentExp = 1 [default]
+colvars:     # period = 0 [default]
+colvars:     # wrapAround = 0 [default]
+colvars:     # forceNoPBC = off [default]
+colvars:     # scalable = on [default]
+colvars:     # prefix = "prot_"
+colvars:     # vectorFile = "../Common/eigenvectors-localmin"
+colvars:     # vectorNumber = 2
+colvars:   All components initialized.
+colvars:   # timeStepFactor = 1 [default]
+colvars:   # width = 1 [default]
+colvars:   # lowerBoundary = 0 [default]
+colvars:   # upperBoundary = 1 [default]
+colvars:   # hardLowerBoundary = off [default]
+colvars:   # hardUpperBoundary = off [default]
+colvars:   # expandBoundaries = off [default]
+colvars:   # extendedLagrangian = off [default]
+colvars:   # outputValue = on [default]
+colvars:   # outputVelocity = off [default]
+colvars:   # outputTotalForce = off [default]
+colvars:   # outputAppliedForce = off [default]
+colvars:   # subtractAppliedForce = off [default]
+colvars:   # runAve = off [default]
+colvars:   # corrFunc = off [default]
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables initialized, 2 in total.
+colvars: No collective variables biases were defined.
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module (re)initialized.
+colvars: ----------------------------------------------------------------------
+colvars: Current simulation parameters: initial step = 0, integration timestep = 1
+colvars: Updating atomic parameters (masses, charges, etc).
+colvars: Re-initialized atom group for variable "alpha":0/0. 1 atoms: total mass = 12.011, total charge = -0.1.
+colvars: Re-initialized atom group for variable "alpha":0/1. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "alpha":0/2. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "alpha":0/3. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "alpha":0/4. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "alpha":0/5. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "alpha":0/6. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "alpha":0/7. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "alpha":0/8. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "alpha":0/9. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "alpha":0/10. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "alpha":0/11. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "alpha":0/12. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "alpha":0/13. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "alpha":0/14. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "alpha":0/15. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "alpha":0/16. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "alpha":0/17. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "alpha":0/18. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "alpha":0/19. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "alpha":0/20. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "alpha":0/21. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "alpha":0/22. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "alpha":0/23. 1 atoms: total mass = 1.008, total charge = 0.09.
+colvars: Re-initialized atom group for variable "alpha":0/24. 2 atoms: total mass = 30.006, total charge = -0.98.
+colvars: Re-initialized atom group for variable "alpha":0/25. 2 atoms: total mass = 30.006, total charge = -0.98.
+colvars: Re-initialized atom group for variable "alpha":0/26. 2 atoms: total mass = 30.006, total charge = -0.98.
+colvars: Re-initialized atom group for variable "alpha":0/27. 2 atoms: total mass = 30.006, total charge = -0.98.
+colvars: Re-initialized atom group for variable "alpha":0/28. 2 atoms: total mass = 30.006, total charge = -0.98.
+colvars: Re-initialized atom group for variable "alpha":0/29. 2 atoms: total mass = 17.007, total charge = -0.42.
+colvars: Re-initialized atom group for variable "dihedPC":0/0. 1 atoms: total mass = 14.007, total charge = -0.62.
+colvars: Re-initialized atom group for variable "dihedPC":0/1. 1 atoms: total mass = 12.011, total charge = -0.1.
+colvars: Re-initialized atom group for variable "dihedPC":0/2. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "dihedPC":0/3. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "dihedPC":0/4. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "dihedPC":0/5. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "dihedPC":0/6. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "dihedPC":0/7. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "dihedPC":0/8. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "dihedPC":0/9. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "dihedPC":0/10. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "dihedPC":0/11. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "dihedPC":0/12. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "dihedPC":0/13. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "dihedPC":0/14. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "dihedPC":0/15. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "dihedPC":0/16. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "dihedPC":0/17. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "dihedPC":0/18. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "dihedPC":0/19. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "dihedPC":0/20. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "dihedPC":0/21. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "dihedPC":0/22. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "dihedPC":0/23. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "dihedPC":0/24. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "dihedPC":0/25. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "dihedPC":0/26. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "dihedPC":0/27. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "dihedPC":0/28. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "dihedPC":0/29. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "dihedPC":0/30. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "dihedPC":0/31. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "dihedPC":0/32. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "dihedPC":0/33. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "dihedPC":0/34. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "dihedPC":0/35. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "dihedPC":0/36. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "dihedPC":0/37. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "dihedPC":0/38. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "dihedPC":0/39. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "dihedPC":0/40. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "dihedPC":0/41. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "dihedPC":0/42. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "dihedPC":0/43. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "dihedPC":0/44. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "dihedPC":0/45. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "dihedPC":0/46. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "dihedPC":0/47. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "dihedPC":0/48. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "dihedPC":0/49. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "dihedPC":0/50. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "dihedPC":0/51. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "dihedPC":0/52. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "dihedPC":0/53. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "dihedPC":0/54. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "dihedPC":0/55. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "dihedPC":0/56. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "dihedPC":0/57. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "dihedPC":0/58. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "dihedPC":0/59. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "dihedPC":0/60. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "dihedPC":0/61. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "dihedPC":0/62. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "dihedPC":0/63. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "dihedPC":0/64. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "dihedPC":0/65. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "dihedPC":0/66. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "dihedPC":0/67. 1 atoms: total mass = 1.008, total charge = 0.09.
+colvars: Re-initialized atom group for variable "dihedPC":0/68. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "dihedPC":0/69. 1 atoms: total mass = 1.008, total charge = 0.09.
+colvars: Re-initialized atom group for variable "dihedPC":0/70. 1 atoms: total mass = 1.008, total charge = 0.09.
+colvars: Re-initialized atom group for variable "dihedPC":0/71. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: 
+colvars: SUMMARY OF COLVARS FEATURES USED SO FAR AND THEIR CITATIONS:
+colvars: 
+colvars: - GROMACS engine:
+colvars:   Abraham2015 https://doi.org/10.1016/j.softx.2015.06.001
+colvars: 
+colvars: - Colvars module:
+colvars: - Optimal rotation via flexible fitting:
+colvars: - alpha colvar component:
+colvars: - angle colvar component:
+colvars: - dihedral colvar component:
+colvars: - hBond colvar component:
+colvars:   Fiorin2013 https://doi.org/10.1080/00268976.2013.813594
+colvars: 
+colvars: - Colvars-GROMACS interface:
+colvars:   n/a 
+colvars: 
+colvars: The final output state file will be "test.colvars.state".
+colvars: ----------------------------------------------------------------------
+colvars: End colvars Initialization.
+colvars: 
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
+colvars: Saving collective variables state to "test.colvars.state".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
+colvars: Saving collective variables state to "test.colvars.state".
+colvars: Saving collective variables state to "test.colvars.state".
diff --git a/gromacs/tests/library/000_protein_cvs/AutoDiff/test.colvars.state.stripped b/gromacs/tests/library/000_protein_cvs/AutoDiff/test.colvars.state.stripped
new file mode 100644
index 000000000..d8185b40b
--- /dev/null
+++ b/gromacs/tests/library/000_protein_cvs/AutoDiff/test.colvars.state.stripped
@@ -0,0 +1,15 @@
+configuration {
+  step           20
+  dt 1.000000e+00
+}
+
+colvar {
+  name alpha
+  x      0.83568207772304
+}
+
+colvar {
+  name dihedPC
+  x       -2.113966902052
+}
+
diff --git a/gromacs/tests/library/000_protein_cvs/AutoDiff/test.colvars.traj b/gromacs/tests/library/000_protein_cvs/AutoDiff/test.colvars.traj
new file mode 100644
index 000000000..c15e0285f
--- /dev/null
+++ b/gromacs/tests/library/000_protein_cvs/AutoDiff/test.colvars.traj
@@ -0,0 +1,22 @@
+# step         alpha                  dihedPC              
+           0    8.36517512054205e-01  -2.12766834807868e+00
+           1    8.36405766419679e-01  -2.12968264113607e+00
+           2    8.36303205720121e-01  -2.13167960318568e+00
+           3    8.36202390746981e-01  -2.13367244075261e+00
+           4    8.36092498129416e-01  -2.13570932765782e+00
+           5    8.35961382156574e-01  -2.13784366106170e+00
+           6    8.35795704781796e-01  -2.14011033033341e+00
+           7    8.35588169487745e-01  -2.14250224138509e+00
+           8    8.35341240201779e-01  -2.14495118133642e+00
+           9    8.35075646652295e-01  -2.14731571085274e+00
+          10    8.34827777768729e-01  -2.14938810487336e+00
+          11    8.34642161350716e-01  -2.15090786644107e+00
+          12    8.34556653334053e-01  -2.15159686737947e+00
+          13    8.34590388102958e-01  -2.15119434312355e+00
+          14    8.34737327530330e-01  -2.14950028143585e+00
+          15    8.34967741024785e-01  -2.14640394254280e+00
+          16    8.35236233864300e-01  -2.14191002556526e+00
+          17    8.35490078600560e-01  -2.13614501779765e+00
+          18    8.35676693813091e-01  -2.12934033057215e+00
+          19    8.35752538813196e-01  -2.12182504079626e+00
+          20    8.35682077723043e-01  -2.11396690205205e+00
diff --git a/gromacs/tests/library/000_protein_cvs/AutoDiff/test.restart.colvars.out b/gromacs/tests/library/000_protein_cvs/AutoDiff/test.restart.colvars.out
new file mode 100644
index 000000000..677f7f642
--- /dev/null
+++ b/gromacs/tests/library/000_protein_cvs/AutoDiff/test.restart.colvars.out
@@ -0,0 +1,262 @@
+colvars: ----------------------------------------------------------------------
+colvars: Please cite Fiorin et al, Mol Phys 2013:
+colvars:   https://doi.org/10.1080/00268976.2013.813594
+colvars: as well as all other papers listed below for individual features used.
+colvars: This version was built with the C++11 standard or higher.
+colvars: Summary of compile-time features available in this build:
+colvars:   - SMP parallelism: enabled (num. threads = 2)
+colvars:   - Multiple replicas: not available
+colvars:   - Lepton custom functions: available
+colvars:   - Tcl interpreter: not available
+colvars: ----------------------------------------------------------------------
+colvars: Start colvars Initialization.
+colvars: ----------------------------------------------------------------------
+colvars: Reading new configuration:
+colvars: # units = "" [default]
+colvars: # indexFile = "index.ndx"
+colvars: The following index groups are currently defined:
+colvars:   Protein (104 atoms)
+colvars:   Protein_noH (51 atoms)
+colvars:   Protein_Backbone (40 atoms)
+colvars:   Protein_C-alpha (10 atoms)
+colvars:   RMSD_atoms (10 atoms)
+colvars:   Protein_C-alpha_1_2 (2 atoms)
+colvars:   Protein_C-alpha_9_10 (2 atoms)
+colvars:   Protein_C-alpha_1 (1 atoms)
+colvars:   group1 (4 atoms)
+colvars:   Protein_C-alpha_2 (1 atoms)
+colvars:   group2 (4 atoms)
+colvars:   Protein_C-alpha_3 (1 atoms)
+colvars:   group3 (4 atoms)
+colvars:   Protein_C-alpha_4 (1 atoms)
+colvars:   group4 (4 atoms)
+colvars:   Protein_C-alpha_5 (1 atoms)
+colvars:   group5 (4 atoms)
+colvars:   Protein_C-alpha_6 (1 atoms)
+colvars:   group6 (4 atoms)
+colvars:   Protein_C-alpha_7 (1 atoms)
+colvars:   group7 (4 atoms)
+colvars:   Protein_C-alpha_8 (1 atoms)
+colvars:   group8 (4 atoms)
+colvars:   Protein_C-alpha_9 (1 atoms)
+colvars:   group9 (4 atoms)
+colvars:   Protein_C-alpha_10 (1 atoms)
+colvars:   group10 (4 atoms)
+colvars:   heavy_atoms (51 atoms)
+colvars:   prot_N (10 atoms)
+colvars:   prot_CA (10 atoms)
+colvars:   prot_C (10 atoms)
+colvars:   prot_O (10 atoms)
+colvars: # smp = on [default]
+colvars: # colvarsTrajFrequency = 1
+colvars: # colvarsRestartFrequency = 10
+colvars: # scriptedColvarForces = off [default]
+colvars: # scriptingAfterBiases = off [default]
+colvars: # defaultInputStateFile = "" [default]
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new collective variable.
+colvars:   # name = "alpha"
+colvars:   Initializing a new "alpha" component.
+colvars:     # name = "" [default]
+colvars:     # componentCoeff = 1 [default]
+colvars:     # componentExp = 1 [default]
+colvars:     # period = 0 [default]
+colvars:     # wrapAround = 0 [default]
+colvars:     # forceNoPBC = off [default]
+colvars:     # scalable = on [default]
+colvars:     # prefix = "prot_"
+colvars:     # hBondCoeff = 0.5 [default]
+colvars:     # angleRef = 88 [default]
+colvars:     # angleTol = 15 [default]
+colvars:     # hBondCutoff = 0.33 [default]
+colvars:     # hBondExpNumer = 6 [default]
+colvars:     # hBondExpDenom = 8 [default]
+colvars:   All components initialized.
+colvars:   # timeStepFactor = 1 [default]
+colvars:   # width = 1 [default]
+colvars:   # lowerBoundary = 0 [default]
+colvars:   # upperBoundary = 1 [default]
+colvars:   # hardLowerBoundary = off [default]
+colvars:   # hardUpperBoundary = off [default]
+colvars:   # expandBoundaries = off [default]
+colvars:   # extendedLagrangian = off [default]
+colvars:   # outputValue = on [default]
+colvars:   # outputVelocity = off [default]
+colvars:   # outputTotalForce = off [default]
+colvars:   # outputAppliedForce = off [default]
+colvars:   # subtractAppliedForce = off [default]
+colvars:   # runAve = off [default]
+colvars:   # corrFunc = off [default]
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new collective variable.
+colvars:   # name = "dihedPC"
+colvars:   Initializing a new "dihedralPC" component.
+colvars:   Warning: cannot cite unknown feature "dihedPC colvar component"
+colvars:     # name = "" [default]
+colvars:     # componentCoeff = 1 [default]
+colvars:     # componentExp = 1 [default]
+colvars:     # period = 0 [default]
+colvars:     # wrapAround = 0 [default]
+colvars:     # forceNoPBC = off [default]
+colvars:     # scalable = on [default]
+colvars:     # prefix = "prot_"
+colvars:     # vectorFile = "../Common/eigenvectors-localmin"
+colvars:     # vectorNumber = 2
+colvars:   All components initialized.
+colvars:   # timeStepFactor = 1 [default]
+colvars:   # width = 1 [default]
+colvars:   # lowerBoundary = 0 [default]
+colvars:   # upperBoundary = 1 [default]
+colvars:   # hardLowerBoundary = off [default]
+colvars:   # hardUpperBoundary = off [default]
+colvars:   # expandBoundaries = off [default]
+colvars:   # extendedLagrangian = off [default]
+colvars:   # outputValue = on [default]
+colvars:   # outputVelocity = off [default]
+colvars:   # outputTotalForce = off [default]
+colvars:   # outputAppliedForce = off [default]
+colvars:   # subtractAppliedForce = off [default]
+colvars:   # runAve = off [default]
+colvars:   # corrFunc = off [default]
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables initialized, 2 in total.
+colvars: No collective variables biases were defined.
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module (re)initialized.
+colvars: ----------------------------------------------------------------------
+colvars: Current simulation parameters: initial step = 0, integration timestep = 1
+colvars: Updating atomic parameters (masses, charges, etc).
+colvars: Re-initialized atom group for variable "alpha":0/0. 1 atoms: total mass = 12.011, total charge = -0.1.
+colvars: Re-initialized atom group for variable "alpha":0/1. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "alpha":0/2. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "alpha":0/3. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "alpha":0/4. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "alpha":0/5. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "alpha":0/6. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "alpha":0/7. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "alpha":0/8. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "alpha":0/9. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "alpha":0/10. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "alpha":0/11. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "alpha":0/12. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "alpha":0/13. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "alpha":0/14. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "alpha":0/15. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "alpha":0/16. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "alpha":0/17. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "alpha":0/18. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "alpha":0/19. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "alpha":0/20. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "alpha":0/21. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "alpha":0/22. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "alpha":0/23. 1 atoms: total mass = 1.008, total charge = 0.09.
+colvars: Re-initialized atom group for variable "alpha":0/24. 2 atoms: total mass = 30.006, total charge = -0.98.
+colvars: Re-initialized atom group for variable "alpha":0/25. 2 atoms: total mass = 30.006, total charge = -0.98.
+colvars: Re-initialized atom group for variable "alpha":0/26. 2 atoms: total mass = 30.006, total charge = -0.98.
+colvars: Re-initialized atom group for variable "alpha":0/27. 2 atoms: total mass = 30.006, total charge = -0.98.
+colvars: Re-initialized atom group for variable "alpha":0/28. 2 atoms: total mass = 30.006, total charge = -0.98.
+colvars: Re-initialized atom group for variable "alpha":0/29. 2 atoms: total mass = 17.007, total charge = -0.42.
+colvars: Re-initialized atom group for variable "dihedPC":0/0. 1 atoms: total mass = 14.007, total charge = -0.62.
+colvars: Re-initialized atom group for variable "dihedPC":0/1. 1 atoms: total mass = 12.011, total charge = -0.1.
+colvars: Re-initialized atom group for variable "dihedPC":0/2. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "dihedPC":0/3. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "dihedPC":0/4. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "dihedPC":0/5. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "dihedPC":0/6. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "dihedPC":0/7. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "dihedPC":0/8. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "dihedPC":0/9. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "dihedPC":0/10. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "dihedPC":0/11. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "dihedPC":0/12. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "dihedPC":0/13. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "dihedPC":0/14. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "dihedPC":0/15. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "dihedPC":0/16. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "dihedPC":0/17. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "dihedPC":0/18. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "dihedPC":0/19. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "dihedPC":0/20. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "dihedPC":0/21. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "dihedPC":0/22. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "dihedPC":0/23. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "dihedPC":0/24. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "dihedPC":0/25. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "dihedPC":0/26. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "dihedPC":0/27. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "dihedPC":0/28. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "dihedPC":0/29. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "dihedPC":0/30. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "dihedPC":0/31. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "dihedPC":0/32. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "dihedPC":0/33. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "dihedPC":0/34. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "dihedPC":0/35. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "dihedPC":0/36. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "dihedPC":0/37. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "dihedPC":0/38. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "dihedPC":0/39. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "dihedPC":0/40. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "dihedPC":0/41. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "dihedPC":0/42. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "dihedPC":0/43. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "dihedPC":0/44. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "dihedPC":0/45. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "dihedPC":0/46. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "dihedPC":0/47. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "dihedPC":0/48. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "dihedPC":0/49. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "dihedPC":0/50. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "dihedPC":0/51. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "dihedPC":0/52. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "dihedPC":0/53. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "dihedPC":0/54. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "dihedPC":0/55. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "dihedPC":0/56. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "dihedPC":0/57. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "dihedPC":0/58. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "dihedPC":0/59. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "dihedPC":0/60. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "dihedPC":0/61. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "dihedPC":0/62. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "dihedPC":0/63. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "dihedPC":0/64. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "dihedPC":0/65. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "dihedPC":0/66. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "dihedPC":0/67. 1 atoms: total mass = 1.008, total charge = 0.09.
+colvars: Re-initialized atom group for variable "dihedPC":0/68. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "dihedPC":0/69. 1 atoms: total mass = 1.008, total charge = 0.09.
+colvars: Re-initialized atom group for variable "dihedPC":0/70. 1 atoms: total mass = 1.008, total charge = 0.09.
+colvars: Re-initialized atom group for variable "dihedPC":0/71. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: 
+colvars: SUMMARY OF COLVARS FEATURES USED SO FAR AND THEIR CITATIONS:
+colvars: 
+colvars: - GROMACS engine:
+colvars:   Abraham2015 https://doi.org/10.1016/j.softx.2015.06.001
+colvars: 
+colvars: - Colvars module:
+colvars: - Optimal rotation via flexible fitting:
+colvars: - alpha colvar component:
+colvars: - angle colvar component:
+colvars: - dihedral colvar component:
+colvars: - hBond colvar component:
+colvars:   Fiorin2013 https://doi.org/10.1080/00268976.2013.813594
+colvars: 
+colvars: - Colvars-GROMACS interface:
+colvars:   n/a 
+colvars: 
+colvars: The final output state file will be "test.restart.part0002.colvars.state".
+colvars: ----------------------------------------------------------------------
+colvars: Loading state from unformatted memory.
+colvars:   Restarting collective variable "alpha" from value: 0.835682
+colvars:   Restarting collective variable "dihedPC" from value: -2.11397
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: End colvars Initialization.
+colvars: 
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.part0002.colvars.traj".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.part0002.colvars.traj".
+colvars: Saving collective variables state to "test.restart.part0002.colvars.state".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.part0002.colvars.traj".
+colvars: Saving collective variables state to "test.restart.part0002.colvars.state".
+colvars: Saving collective variables state to "test.restart.part0002.colvars.state".
diff --git a/gromacs/tests/library/000_protein_cvs/AutoDiff/test.restart.colvars.state.stripped b/gromacs/tests/library/000_protein_cvs/AutoDiff/test.restart.colvars.state.stripped
new file mode 100644
index 000000000..58daa2933
--- /dev/null
+++ b/gromacs/tests/library/000_protein_cvs/AutoDiff/test.restart.colvars.state.stripped
@@ -0,0 +1,15 @@
+configuration {
+  step           40
+  dt 1.000000e+00
+}
+
+colvar {
+  name alpha
+  x      0.82442460983544
+}
+
+colvar {
+  name dihedPC
+  x      -2.1016437078475
+}
+
diff --git a/gromacs/tests/library/000_protein_cvs/AutoDiff/test.restart.colvars.traj b/gromacs/tests/library/000_protein_cvs/AutoDiff/test.restart.colvars.traj
new file mode 100644
index 000000000..3665c81f8
--- /dev/null
+++ b/gromacs/tests/library/000_protein_cvs/AutoDiff/test.restart.colvars.traj
@@ -0,0 +1,22 @@
+# step         alpha                  dihedPC              
+          20    8.35682077723043e-01  -2.11396690205205e+00
+          21    8.35441124673917e-01  -2.10617838692520e+00
+          22    8.35014831862730e-01  -2.09884629089077e+00
+          23    8.34398599569839e-01  -2.09231367111144e+00
+          24    8.33598254528628e-01  -2.08684303411423e+00
+          25    8.32631200091484e-01  -2.08259888531193e+00
+          26    8.31528301383077e-01  -2.07963996484119e+00
+          27    8.30333382364812e-01  -2.07792787916857e+00
+          28    8.29100936034442e-01  -2.07733129351082e+00
+          29    8.27893888378592e-01  -2.07769032827990e+00
+          30    8.26775153938171e-01  -2.07880518634779e+00
+          31    8.25801736106288e-01  -2.08047777046639e+00
+          32    8.25016983700980e-01  -2.08254008462229e+00
+          33    8.24443967384918e-01  -2.08485038213689e+00
+          34    8.24082490205009e-01  -2.08730459823019e+00
+          35    8.23909700657452e-01  -2.08983103136512e+00
+          36    8.23886385091636e-01  -2.09237933029551e+00
+          37    8.23965055709031e-01  -2.09490380410388e+00
+          38    8.24101102187003e-01  -2.09734725825180e+00
+          39    8.24261235505411e-01  -2.09962897698378e+00
+          40    8.24424609835438e-01  -2.10164370784745e+00
diff --git a/gromacs/tests/library/000_protein_cvs/gromacs-version.txt b/gromacs/tests/library/000_protein_cvs/gromacs-version.txt
new file mode 100644
index 000000000..e69de29bb
diff --git a/gromacs/tests/library/000_protein_cvs/test.in b/gromacs/tests/library/000_protein_cvs/test.in
new file mode 100644
index 000000000..c99a2289d
--- /dev/null
+++ b/gromacs/tests/library/000_protein_cvs/test.in
@@ -0,0 +1,19 @@
+colvarsTrajFrequency 1
+colvarsRestartFrequency 10
+indexFile index.ndx
+
+colvar {
+    name alpha
+    alpha {
+        prefix prot_
+    }
+}
+
+colvar {
+    name dihedPC
+    dihedralPC {
+        prefix prot_
+        vectorFile ../Common/eigenvectors-localmin
+        vectorNumber 2
+    }
+}
\ No newline at end of file
diff --git a/gromacs/tests/library/000_torchann/AutoDiff/test.colvars.out b/gromacs/tests/library/000_torchann/AutoDiff/test.colvars.out
new file mode 100644
index 000000000..94e348144
--- /dev/null
+++ b/gromacs/tests/library/000_torchann/AutoDiff/test.colvars.out
@@ -0,0 +1,229 @@
+colvars: ----------------------------------------------------------------------
+colvars: Please cite Fiorin et al, Mol Phys 2013:
+colvars:   https://doi.org/10.1080/00268976.2013.813594
+colvars: as well as all other papers listed below for individual features used.
+colvars: This version was built with the C++11 standard or higher.
+colvars: Summary of compile-time features available in this build:
+colvars:   - SMP parallelism: enabled (num. threads = 2)
+colvars:   - Multiple replicas: not available
+colvars:   - Lepton custom functions: available
+colvars:   - Tcl interpreter: not available
+colvars: ----------------------------------------------------------------------
+colvars: Start colvars Initialization.
+colvars: ----------------------------------------------------------------------
+colvars: Reading new configuration:
+colvars: # units = "" [default]
+colvars: # indexFile = "index.ndx"
+colvars: The following index groups are currently defined:
+colvars:   Protein (104 atoms)
+colvars:   Protein_noH (51 atoms)
+colvars:   Protein_Backbone (40 atoms)
+colvars:   Protein_C-alpha (10 atoms)
+colvars:   RMSD_atoms (10 atoms)
+colvars:   Protein_C-alpha_1_2 (2 atoms)
+colvars:   Protein_C-alpha_9_10 (2 atoms)
+colvars:   Protein_C-alpha_1 (1 atoms)
+colvars:   group1 (4 atoms)
+colvars:   Protein_C-alpha_2 (1 atoms)
+colvars:   group2 (4 atoms)
+colvars:   Protein_C-alpha_3 (1 atoms)
+colvars:   group3 (4 atoms)
+colvars:   Protein_C-alpha_4 (1 atoms)
+colvars:   group4 (4 atoms)
+colvars:   Protein_C-alpha_5 (1 atoms)
+colvars:   group5 (4 atoms)
+colvars:   Protein_C-alpha_6 (1 atoms)
+colvars:   group6 (4 atoms)
+colvars:   Protein_C-alpha_7 (1 atoms)
+colvars:   group7 (4 atoms)
+colvars:   Protein_C-alpha_8 (1 atoms)
+colvars:   group8 (4 atoms)
+colvars:   Protein_C-alpha_9 (1 atoms)
+colvars:   group9 (4 atoms)
+colvars:   Protein_C-alpha_10 (1 atoms)
+colvars:   group10 (4 atoms)
+colvars:   heavy_atoms (51 atoms)
+colvars:   prot_N (10 atoms)
+colvars:   prot_CA (10 atoms)
+colvars:   prot_C (10 atoms)
+colvars:   prot_O (10 atoms)
+colvars: # smp = on [default]
+colvars: # colvarsTrajFrequency = 1
+colvars: # colvarsRestartFrequency = 10
+colvars: # scriptedColvarForces = off [default]
+colvars: # scriptingAfterBiases = off [default]
+colvars: # defaultInputStateFile = "" [default]
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new collective variable.
+colvars:   # name = "nn_0"
+colvars:   Initializing a new "torchANN" component.
+colvars:   Warning: cannot cite unknown feature "torchANN colvar component (derived from linearCombination)"
+colvars:     # name = "" [default]
+colvars:     # componentCoeff = 1 [default]
+colvars:     # componentExp = 1 [default]
+colvars:     # period = 360
+colvars:     # wrapAround = 0 [default]
+colvars:     # forceNoPBC = off [default]
+colvars:     # scalable = on [default]
+colvars:     # name = "" [default]
+colvars:     # componentCoeff = 1 [default]
+colvars:     # componentExp = 1 [default]
+colvars:     # period = 360 [default]
+colvars:     # wrapAround = 0 [default]
+colvars:     # forceNoPBC = off [default]
+colvars:     # scalable = on [default]
+colvars:       Initializing atom group "group1".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "group1"
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group1" defined with 4 atoms requested: total mass = 54.028, total charge = -0.72.
+colvars:       Initializing atom group "group2".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "group2"
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group2" defined with 4 atoms requested: total mass = 54.028, total charge = -0.4.
+colvars:       Initializing atom group "group3".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "group3"
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group3" defined with 4 atoms requested: total mass = 54.028, total charge = -0.4.
+colvars:       Initializing atom group "group4".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "group4"
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group4" defined with 4 atoms requested: total mass = 54.028, total charge = -0.4.
+colvars:     # oneSiteSystemForce = off [default]
+colvars:     # oneSiteTotalForce = off [default]
+colvars:     # modelFile = "identity.pt"
+colvars:     torch model loaded.
+colvars:     # m_output_index = 0
+colvars:     # doubleInputTensor = on
+colvars:     Input dimension of model: 1
+colvars:     Model's dtype: kFloat64.
+colvars:     Evaluating model with zero tensor succeeded.
+colvars:   All components initialized.
+colvars:   # timeStepFactor = 1 [default]
+colvars:   # width = 5
+colvars:   # lowerBoundary = -180
+colvars:   # upperBoundary = 180
+colvars:   # hardLowerBoundary = off [default]
+colvars:   # hardUpperBoundary = off [default]
+colvars:   # expandBoundaries = off [default]
+colvars:   # extendedLagrangian = on
+colvars:   Enabling the extended Lagrangian term for colvar "nn_0".
+colvars:   # extendedTemp = 300
+colvars:   # extendedFluctuation = 5
+colvars:   Computed extended system force constant: 0.0997735 [E]/U^2
+colvars:   # extendedTimeConstant = 200
+colvars:   Computed fictitious mass: 101.092 [E]/(U/fs)^2   (U: colvar unit)
+colvars:   # outputEnergy = off [default]
+colvars:   # extendedLangevinDamping = 0
+colvars:   # reflectingLowerBoundary = off [default]
+colvars:   # reflectingUpperBoundary = off [default]
+colvars:   # outputValue = on [default]
+colvars:   # outputVelocity = on
+colvars:   # outputTotalForce = on
+colvars:   # outputAppliedForce = on
+colvars:   # subtractAppliedForce = off [default]
+colvars:   # runAve = off [default]
+colvars:   # corrFunc = off [default]
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables initialized, 1 in total.
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new "abf" instance.
+colvars:   # name = "abf1" [default]
+colvars:   # colvars = { nn_0 }
+colvars:   # stepZeroData = off [default]
+colvars:   # outputEnergy = off [default]
+colvars:   # outputFreq = 10 [default]
+colvars:   # timeStepFactor = 1 [default]
+colvars:   # applyBias = on [default]
+colvars:   # hideJacobian = off [default]
+colvars:   Jacobian (geometric) forces will be included in reported free energy gradients.
+colvars:   # fullSamples = 0
+colvars:   # minSamples = 0 [default]
+colvars:   # inputPrefix =  [default]
+colvars:   # historyFreq = 0 [default]
+colvars:   # shared = off [default]
+colvars:   # updateBias = on [default]
+colvars:   # maxForce =  [default]
+colvars:   # CZARestimator = on [default]
+colvars:   # integrate = on [default]
+colvars:   # UIestimator = off [default]
+colvars:   Finished ABF setup.
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables biases initialized, 1 in total.
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module (re)initialized.
+colvars: ----------------------------------------------------------------------
+colvars: Current simulation parameters: initial step = 0, integration timestep = 1
+colvars: Updating atomic parameters (masses, charges, etc).
+colvars: Re-initialized atom group for variable "nn_0":0/0. 4 atoms: total mass = 54.028, total charge = -0.72.
+colvars: Re-initialized atom group for variable "nn_0":0/1. 4 atoms: total mass = 54.028, total charge = -0.4.
+colvars: Re-initialized atom group for variable "nn_0":0/2. 4 atoms: total mass = 54.028, total charge = -0.4.
+colvars: Re-initialized atom group for variable "nn_0":0/3. 4 atoms: total mass = 54.028, total charge = -0.4.
+colvars: 
+colvars: SUMMARY OF COLVARS FEATURES USED SO FAR AND THEIR CITATIONS:
+colvars: 
+colvars: - GROMACS engine:
+colvars:   Abraham2015 https://doi.org/10.1016/j.softx.2015.06.001
+colvars: 
+colvars: - Colvars module:
+colvars: - Optimal rotation via flexible fitting:
+colvars: - dihedral colvar component:
+colvars:   Fiorin2013 https://doi.org/10.1080/00268976.2013.813594
+colvars: 
+colvars: - ABF colvar bias implementation:
+colvars:   Henin2010 https://doi.org/10.1021/ct9004432
+colvars: 
+colvars: - CZAR eABF estimator:
+colvars: - eABF implementation:
+colvars:   Lesage2017 https://doi.org/10.1021/acs.jpcb.6b10055
+colvars: 
+colvars: - Colvars-GROMACS interface:
+colvars: - linearCombination colvar component:
+colvars:   n/a 
+colvars: 
+colvars: The final output state file will be "test.colvars.state".
+colvars: ----------------------------------------------------------------------
+colvars: End colvars Initialization.
+colvars: 
+colvars:   Initializing extended coordinate to colvar value.
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
+colvars: Saving collective variables state to "test.colvars.state".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
+colvars: Saving collective variables state to "test.colvars.state".
+colvars: Saving collective variables state to "test.colvars.state".
diff --git a/gromacs/tests/library/000_torchann/AutoDiff/test.colvars.state.stripped b/gromacs/tests/library/000_torchann/AutoDiff/test.colvars.state.stripped
new file mode 100644
index 000000000..f2ef68528
--- /dev/null
+++ b/gromacs/tests/library/000_torchann/AutoDiff/test.colvars.state.stripped
@@ -0,0 +1,64 @@
+configuration {
+  step           20
+  dt 1.000000e+00
+}
+
+colvar {
+  name nn_0
+  x       60.355698290262
+  v    -0.015706917477928
+  extended_x       63.006623393842
+  extended_v    -0.015706917477928
+}
+
+abf {
+  configuration {
+    step 20
+    name abf1
+  }
+
+samples
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 20 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+
+gradient
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0.12886246736985 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+
+z_samples
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 20 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+
+z_gradient
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0.12886246736985 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+}
+
diff --git a/gromacs/tests/library/000_torchann/AutoDiff/test.colvars.traj b/gromacs/tests/library/000_torchann/AutoDiff/test.colvars.traj
new file mode 100644
index 000000000..4f93f046b
--- /dev/null
+++ b/gromacs/tests/library/000_torchann/AutoDiff/test.colvars.traj
@@ -0,0 +1,22 @@
+# step         nn_0                  r_nn_0                v_nn_0                vr_nn_0               ft_nn_0               fa_nn_0               
+           0    6.31129742229546e+01  6.31129742229546e+01  0.00000000000000e+00  0.00000000000000e+00  0.00000000000000e+00  0.00000000000000e+00 
+           1    6.30691874446969e+01  6.31129742229546e+01 -4.37867782576902e-02  0.00000000000000e+00 -4.36876209965603e-03  0.00000000000000e+00 
+           2    6.30026268509518e+01  6.31129310071366e+01 -6.65605937450664e-02 -4.32158179401623e-05 -8.82105566302571e-03  2.18438104982801e-03 
+           3    6.29122391970703e+01  6.31128005333891e+01 -9.03876538815567e-02 -1.30473747504093e-04 -1.48859826170799e-02  5.12473293750325e-03 
+           4    6.27980201916868e+01  6.31125228074224e+01 -1.14219005383504e-01 -2.77725966774810e-04 -2.25328123548414e-02  8.84622859177323e-03 
+           5    6.26608705364834e+01  6.31120221867559e+01 -1.37149655203388e-01 -5.00620666507564e-04 -3.16602085077742e-02  1.33527910627415e-02 
+           6    6.25028988465855e+01  6.31112083831383e+01 -1.57971689897870e-01 -8.13803617560741e-04 -4.20637065601368e-02  1.86294924807039e-02 
+           7    6.23269353136299e+01  6.31099784851116e+01 -1.75963532955592e-01 -1.22989802671486e-03 -5.34883998455103e-02  2.46385934178663e-02 
+           8    6.21367031137968e+01  6.31082194795489e+01 -1.90232199833119e-01 -1.75900556264962e-03 -6.56069886323548e-02  3.13246433985551e-02 
+           9    6.19365098073803e+01  6.31058114893056e+01 -2.00193306416466e-01 -2.40799024335846e-03 -7.80510654118539e-02  3.86143088021500e-02 
+          10    6.17311065289538e+01  6.31026314175078e+01 -2.05403278426502e-01 -3.18007179779695e-03 -9.04224851177263e-02  4.64194153433354e-02 
+          11    6.15254648325149e+01  6.30985568860060e+01 -2.05641696438882e-01 -4.07453150180609e-03 -1.02313329839619e-01  5.46396412631287e-02 
+          12    6.13246356643899e+01  6.30934702705009e+01 -2.00829168125033e-01 -5.08661550508676e-03 -1.13317147441039e-01  6.31657520830970e-02 
+          13    6.11334444875817e+01  6.30872627211702e+01 -1.91191176808175e-01 -6.20754933064253e-03 -1.23056916109119e-01  7.18824557324077e-02 
+          14    6.09563439770599e+01  6.30798378921705e+01 -1.77100510521797e-01 -7.42482899969757e-03 -1.31196280666724e-01  8.06722354544876e-02 
+          15    6.07973256457293e+01  6.30711152688643e+01 -1.59018331330643e-01 -8.72262330627379e-03 -1.37445397573545e-01  8.94186541656025e-02 
+          16    6.06596211125729e+01  6.30610330349537e+01 -1.37704533156388e-01 -1.00822339105498e-02 -1.41588389467531e-01  9.80089915139491e-02 
+          17    6.05456409780450e+01  6.30495502079410e+01 -1.13980134527907e-01 -1.14828270126900e-02 -1.43486180419571e-01  1.06337720306157e-01 
+          18    6.04567498377801e+01  6.30366480148680e+01 -8.88911402649413e-02 -1.29021930730277e-02 -1.43096412609170e-01  1.14309174773911e-01 
+          19    6.03935912647340e+01  6.30223303113199e+01 -6.31585730460174e-02 -1.43177035481106e-02 -1.40438049172301e-01  1.21840564911235e-01 
+          20    6.03556982902622e+01  6.30066233938419e+01 -3.78929744718022e-02 -1.57069174779283e-02 -1.35629728273974e-01  1.28862467369851e-01 
diff --git a/gromacs/tests/library/000_torchann/AutoDiff/test.pmf b/gromacs/tests/library/000_torchann/AutoDiff/test.pmf
new file mode 100644
index 000000000..07f23b719
--- /dev/null
+++ b/gromacs/tests/library/000_torchann/AutoDiff/test.pmf
@@ -0,0 +1,76 @@
+# 1
+# -1.82500000000000e+02  5.00000000000000e+00         73  0
+
+ -1.80000000000000e+02   0.00000000000000e+00
+ -1.75000000000000e+02   0.00000000000000e+00
+ -1.70000000000000e+02   0.00000000000000e+00
+ -1.65000000000000e+02   0.00000000000000e+00
+ -1.60000000000000e+02   0.00000000000000e+00
+ -1.55000000000000e+02   0.00000000000000e+00
+ -1.50000000000000e+02   0.00000000000000e+00
+ -1.45000000000000e+02   0.00000000000000e+00
+ -1.40000000000000e+02   0.00000000000000e+00
+ -1.35000000000000e+02   0.00000000000000e+00
+ -1.30000000000000e+02   0.00000000000000e+00
+ -1.25000000000000e+02   0.00000000000000e+00
+ -1.20000000000000e+02   0.00000000000000e+00
+ -1.15000000000000e+02   0.00000000000000e+00
+ -1.10000000000000e+02   0.00000000000000e+00
+ -1.05000000000000e+02   0.00000000000000e+00
+ -1.00000000000000e+02   0.00000000000000e+00
+ -9.50000000000000e+01   0.00000000000000e+00
+ -9.00000000000000e+01   0.00000000000000e+00
+ -8.50000000000000e+01   0.00000000000000e+00
+ -8.00000000000000e+01   0.00000000000000e+00
+ -7.50000000000000e+01   0.00000000000000e+00
+ -7.00000000000000e+01   0.00000000000000e+00
+ -6.50000000000000e+01   0.00000000000000e+00
+ -6.00000000000000e+01   0.00000000000000e+00
+ -5.50000000000000e+01   0.00000000000000e+00
+ -5.00000000000000e+01   0.00000000000000e+00
+ -4.50000000000000e+01   0.00000000000000e+00
+ -4.00000000000000e+01   0.00000000000000e+00
+ -3.50000000000000e+01   0.00000000000000e+00
+ -3.00000000000000e+01   0.00000000000000e+00
+ -2.50000000000000e+01   0.00000000000000e+00
+ -2.00000000000000e+01   0.00000000000000e+00
+ -1.50000000000000e+01   0.00000000000000e+00
+ -1.00000000000000e+01   0.00000000000000e+00
+ -5.00000000000000e+00   0.00000000000000e+00
+  0.00000000000000e+00   0.00000000000000e+00
+  5.00000000000000e+00   0.00000000000000e+00
+  1.00000000000000e+01   0.00000000000000e+00
+  1.50000000000000e+01   0.00000000000000e+00
+  2.00000000000000e+01   0.00000000000000e+00
+  2.50000000000000e+01   0.00000000000000e+00
+  3.00000000000000e+01   0.00000000000000e+00
+  3.50000000000000e+01   0.00000000000000e+00
+  4.00000000000000e+01   0.00000000000000e+00
+  4.50000000000000e+01   0.00000000000000e+00
+  5.00000000000000e+01   0.00000000000000e+00
+  5.50000000000000e+01   0.00000000000000e+00
+  6.00000000000000e+01   0.00000000000000e+00
+  6.50000000000000e+01   6.44312336849253e-01
+  7.00000000000000e+01   6.44312336849253e-01
+  7.50000000000000e+01   6.44312336849253e-01
+  8.00000000000000e+01   6.44312336849253e-01
+  8.50000000000000e+01   6.44312336849253e-01
+  9.00000000000000e+01   6.44312336849253e-01
+  9.50000000000000e+01   6.44312336849253e-01
+  1.00000000000000e+02   6.44312336849253e-01
+  1.05000000000000e+02   6.44312336849253e-01
+  1.10000000000000e+02   6.44312336849253e-01
+  1.15000000000000e+02   6.44312336849253e-01
+  1.20000000000000e+02   6.44312336849253e-01
+  1.25000000000000e+02   6.44312336849253e-01
+  1.30000000000000e+02   6.44312336849253e-01
+  1.35000000000000e+02   6.44312336849253e-01
+  1.40000000000000e+02   6.44312336849253e-01
+  1.45000000000000e+02   6.44312336849253e-01
+  1.50000000000000e+02   6.44312336849253e-01
+  1.55000000000000e+02   6.44312336849253e-01
+  1.60000000000000e+02   6.44312336849253e-01
+  1.65000000000000e+02   6.44312336849253e-01
+  1.70000000000000e+02   6.44312336849253e-01
+  1.75000000000000e+02   6.44312336849253e-01
+  1.80000000000000e+02   6.44312336849253e-01
diff --git a/gromacs/tests/library/000_torchann/AutoDiff/test.restart.colvars.out b/gromacs/tests/library/000_torchann/AutoDiff/test.restart.colvars.out
new file mode 100644
index 000000000..97425d356
--- /dev/null
+++ b/gromacs/tests/library/000_torchann/AutoDiff/test.restart.colvars.out
@@ -0,0 +1,233 @@
+colvars: ----------------------------------------------------------------------
+colvars: Please cite Fiorin et al, Mol Phys 2013:
+colvars:   https://doi.org/10.1080/00268976.2013.813594
+colvars: as well as all other papers listed below for individual features used.
+colvars: This version was built with the C++11 standard or higher.
+colvars: Summary of compile-time features available in this build:
+colvars:   - SMP parallelism: enabled (num. threads = 2)
+colvars:   - Multiple replicas: not available
+colvars:   - Lepton custom functions: available
+colvars:   - Tcl interpreter: not available
+colvars: ----------------------------------------------------------------------
+colvars: Start colvars Initialization.
+colvars: ----------------------------------------------------------------------
+colvars: Reading new configuration:
+colvars: # units = "" [default]
+colvars: # indexFile = "index.ndx"
+colvars: The following index groups are currently defined:
+colvars:   Protein (104 atoms)
+colvars:   Protein_noH (51 atoms)
+colvars:   Protein_Backbone (40 atoms)
+colvars:   Protein_C-alpha (10 atoms)
+colvars:   RMSD_atoms (10 atoms)
+colvars:   Protein_C-alpha_1_2 (2 atoms)
+colvars:   Protein_C-alpha_9_10 (2 atoms)
+colvars:   Protein_C-alpha_1 (1 atoms)
+colvars:   group1 (4 atoms)
+colvars:   Protein_C-alpha_2 (1 atoms)
+colvars:   group2 (4 atoms)
+colvars:   Protein_C-alpha_3 (1 atoms)
+colvars:   group3 (4 atoms)
+colvars:   Protein_C-alpha_4 (1 atoms)
+colvars:   group4 (4 atoms)
+colvars:   Protein_C-alpha_5 (1 atoms)
+colvars:   group5 (4 atoms)
+colvars:   Protein_C-alpha_6 (1 atoms)
+colvars:   group6 (4 atoms)
+colvars:   Protein_C-alpha_7 (1 atoms)
+colvars:   group7 (4 atoms)
+colvars:   Protein_C-alpha_8 (1 atoms)
+colvars:   group8 (4 atoms)
+colvars:   Protein_C-alpha_9 (1 atoms)
+colvars:   group9 (4 atoms)
+colvars:   Protein_C-alpha_10 (1 atoms)
+colvars:   group10 (4 atoms)
+colvars:   heavy_atoms (51 atoms)
+colvars:   prot_N (10 atoms)
+colvars:   prot_CA (10 atoms)
+colvars:   prot_C (10 atoms)
+colvars:   prot_O (10 atoms)
+colvars: # smp = on [default]
+colvars: # colvarsTrajFrequency = 1
+colvars: # colvarsRestartFrequency = 10
+colvars: # scriptedColvarForces = off [default]
+colvars: # scriptingAfterBiases = off [default]
+colvars: # defaultInputStateFile = "" [default]
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new collective variable.
+colvars:   # name = "nn_0"
+colvars:   Initializing a new "torchANN" component.
+colvars:   Warning: cannot cite unknown feature "torchANN colvar component (derived from linearCombination)"
+colvars:     # name = "" [default]
+colvars:     # componentCoeff = 1 [default]
+colvars:     # componentExp = 1 [default]
+colvars:     # period = 360
+colvars:     # wrapAround = 0 [default]
+colvars:     # forceNoPBC = off [default]
+colvars:     # scalable = on [default]
+colvars:     # name = "" [default]
+colvars:     # componentCoeff = 1 [default]
+colvars:     # componentExp = 1 [default]
+colvars:     # period = 360 [default]
+colvars:     # wrapAround = 0 [default]
+colvars:     # forceNoPBC = off [default]
+colvars:     # scalable = on [default]
+colvars:       Initializing atom group "group1".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "group1"
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group1" defined with 4 atoms requested: total mass = 54.028, total charge = -0.72.
+colvars:       Initializing atom group "group2".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "group2"
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group2" defined with 4 atoms requested: total mass = 54.028, total charge = -0.4.
+colvars:       Initializing atom group "group3".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "group3"
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group3" defined with 4 atoms requested: total mass = 54.028, total charge = -0.4.
+colvars:       Initializing atom group "group4".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "group4"
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group4" defined with 4 atoms requested: total mass = 54.028, total charge = -0.4.
+colvars:     # oneSiteSystemForce = off [default]
+colvars:     # oneSiteTotalForce = off [default]
+colvars:     # modelFile = "identity.pt"
+colvars:     torch model loaded.
+colvars:     # m_output_index = 0
+colvars:     # doubleInputTensor = on
+colvars:     Input dimension of model: 1
+colvars:     Model's dtype: kFloat64.
+colvars:     Evaluating model with zero tensor succeeded.
+colvars:   All components initialized.
+colvars:   # timeStepFactor = 1 [default]
+colvars:   # width = 5
+colvars:   # lowerBoundary = -180
+colvars:   # upperBoundary = 180
+colvars:   # hardLowerBoundary = off [default]
+colvars:   # hardUpperBoundary = off [default]
+colvars:   # expandBoundaries = off [default]
+colvars:   # extendedLagrangian = on
+colvars:   Enabling the extended Lagrangian term for colvar "nn_0".
+colvars:   # extendedTemp = 300
+colvars:   # extendedFluctuation = 5
+colvars:   Computed extended system force constant: 0.0997735 [E]/U^2
+colvars:   # extendedTimeConstant = 200
+colvars:   Computed fictitious mass: 101.092 [E]/(U/fs)^2   (U: colvar unit)
+colvars:   # outputEnergy = off [default]
+colvars:   # extendedLangevinDamping = 0
+colvars:   # reflectingLowerBoundary = off [default]
+colvars:   # reflectingUpperBoundary = off [default]
+colvars:   # outputValue = on [default]
+colvars:   # outputVelocity = on
+colvars:   # outputTotalForce = on
+colvars:   # outputAppliedForce = on
+colvars:   # subtractAppliedForce = off [default]
+colvars:   # runAve = off [default]
+colvars:   # corrFunc = off [default]
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables initialized, 1 in total.
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new "abf" instance.
+colvars:   # name = "abf1" [default]
+colvars:   # colvars = { nn_0 }
+colvars:   # stepZeroData = off [default]
+colvars:   # outputEnergy = off [default]
+colvars:   # outputFreq = 10 [default]
+colvars:   # timeStepFactor = 1 [default]
+colvars:   # applyBias = on [default]
+colvars:   # hideJacobian = off [default]
+colvars:   Jacobian (geometric) forces will be included in reported free energy gradients.
+colvars:   # fullSamples = 0
+colvars:   # minSamples = 0 [default]
+colvars:   # inputPrefix =  [default]
+colvars:   # historyFreq = 0 [default]
+colvars:   # shared = off [default]
+colvars:   # updateBias = on [default]
+colvars:   # maxForce =  [default]
+colvars:   # CZARestimator = on [default]
+colvars:   # integrate = on [default]
+colvars:   # UIestimator = off [default]
+colvars:   Finished ABF setup.
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables biases initialized, 1 in total.
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module (re)initialized.
+colvars: ----------------------------------------------------------------------
+colvars: Current simulation parameters: initial step = 0, integration timestep = 1
+colvars: Updating atomic parameters (masses, charges, etc).
+colvars: Re-initialized atom group for variable "nn_0":0/0. 4 atoms: total mass = 54.028, total charge = -0.72.
+colvars: Re-initialized atom group for variable "nn_0":0/1. 4 atoms: total mass = 54.028, total charge = -0.4.
+colvars: Re-initialized atom group for variable "nn_0":0/2. 4 atoms: total mass = 54.028, total charge = -0.4.
+colvars: Re-initialized atom group for variable "nn_0":0/3. 4 atoms: total mass = 54.028, total charge = -0.4.
+colvars: 
+colvars: SUMMARY OF COLVARS FEATURES USED SO FAR AND THEIR CITATIONS:
+colvars: 
+colvars: - GROMACS engine:
+colvars:   Abraham2015 https://doi.org/10.1016/j.softx.2015.06.001
+colvars: 
+colvars: - Colvars module:
+colvars: - Optimal rotation via flexible fitting:
+colvars: - dihedral colvar component:
+colvars:   Fiorin2013 https://doi.org/10.1080/00268976.2013.813594
+colvars: 
+colvars: - ABF colvar bias implementation:
+colvars:   Henin2010 https://doi.org/10.1021/ct9004432
+colvars: 
+colvars: - CZAR eABF estimator:
+colvars: - eABF implementation:
+colvars:   Lesage2017 https://doi.org/10.1021/acs.jpcb.6b10055
+colvars: 
+colvars: - Colvars-GROMACS interface:
+colvars: - linearCombination colvar component:
+colvars:   n/a 
+colvars: 
+colvars: The final output state file will be "test.restart.part0002.colvars.state".
+colvars: ----------------------------------------------------------------------
+colvars: Loading state from unformatted memory.
+colvars:   Restarting collective variable "nn_0" from value: 60.3557
+colvars:   Restarted abf bias "abf1" with step number 20.
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: End colvars Initialization.
+colvars: 
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.part0002.colvars.traj".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.part0002.colvars.traj".
+colvars: Saving collective variables state to "test.restart.part0002.colvars.state".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.part0002.colvars.traj".
+colvars: Saving collective variables state to "test.restart.part0002.colvars.state".
+colvars: Saving collective variables state to "test.restart.part0002.colvars.state".
diff --git a/gromacs/tests/library/000_torchann/AutoDiff/test.restart.colvars.state.stripped b/gromacs/tests/library/000_torchann/AutoDiff/test.restart.colvars.state.stripped
new file mode 100644
index 000000000..73d87e481
--- /dev/null
+++ b/gromacs/tests/library/000_torchann/AutoDiff/test.restart.colvars.state.stripped
@@ -0,0 +1,64 @@
+configuration {
+  step           40
+  dt 1.000000e+00
+}
+
+colvar {
+  name nn_0
+  x       61.091270179413
+  v    -0.023937604269782
+  extended_x       62.543842332389
+  extended_v    -0.023937604269782
+}
+
+abf {
+  configuration {
+    step 40
+    name abf1
+  }
+
+samples
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 40 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+
+gradient
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0.16458374325651 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+
+z_samples
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 40 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+
+z_gradient
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0.16458374325651 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+}
+
diff --git a/gromacs/tests/library/000_torchann/AutoDiff/test.restart.colvars.traj b/gromacs/tests/library/000_torchann/AutoDiff/test.restart.colvars.traj
new file mode 100644
index 000000000..727b4fc76
--- /dev/null
+++ b/gromacs/tests/library/000_torchann/AutoDiff/test.restart.colvars.traj
@@ -0,0 +1,22 @@
+# step         nn_0                  r_nn_0                v_nn_0                vr_nn_0               ft_nn_0               fa_nn_0               
+          20    6.03556982902622e+01  6.30066233938420e+01  0.00000000000000e+00 -1.57069174779280e-02 -1.35629728273979e-01  1.28862467369851e-01 
+          21    6.03418730609519e+01  6.29895748263702e+01 -1.38252293103704e-02 -1.70485674718298e-02 -1.28849565908995e-01  1.35321025859088e-01 
+          22    6.03500651663749e+01  6.29712516783066e+01  8.19210542306337e-03 -1.83231480635335e-02 -1.20347246616352e-01  1.41177824309496e-01 
+          23    6.03776954677088e+01  6.29517380546391e+01  2.76303013338932e-02 -1.95136236675453e-02 -1.10411041100995e-01  1.46410313292816e-01 
+          24    6.04218817028334e+01  6.29311322443654e+01  4.41862351245632e-02 -2.06058102737192e-02 -9.93460489849742e-02  1.51010773338691e-01 
+          25    6.04795395481504e+01  6.29095437024464e+01  5.76578453170029e-02 -2.15885419189940e-02 -8.74655140267484e-02  1.54984615298090e-01 
+          26    6.05475148928954e+01  6.28870899511971e+01  6.79753447450366e-02 -2.24537512492343e-02 -7.50790242983713e-02  1.58348673529888e-01 
+          27    6.06227130017898e+01  6.28638935178400e+01  7.51981088943339e-02 -2.31964333571611e-02 -6.24811473859655e-02  1.61129378133531e-01 
+          28    6.07021734326250e+01  6.28400790206404e+01  7.94604308352689e-02 -2.38144971996251e-02 -4.99455721361506e-02  1.63360847683030e-01 
+          29    6.07830229161676e+01  6.28157704615754e+01  8.08494835425648e-02 -2.43085590650041e-02 -3.77313203107576e-02  1.65083108791173e-01 
+          30    6.08625950742698e+01  6.27910886640890e+01  7.95721581022093e-02 -2.46817974863226e-02 -2.60718228835410e-02  1.66340819468198e-01 
+          31    6.09383357545880e+01  6.27661489639920e+01  7.57406803181979e-02 -2.49397000970397e-02 -1.51855578527981e-02  1.67181846012829e-01 
+          32    6.10077490628933e+01  6.27410590482759e+01  6.94133083052790e-02 -2.50899157161364e-02 -5.28208747645170e-03  1.67656394695729e-01 
+          33    6.10684689018857e+01  6.27159168821223e+01  6.07198389924051e-02 -2.51421661535646e-02  3.44473243180521e-03  1.67816457952591e-01 
+          34    6.11182499551973e+01  6.26908087912803e+01  4.97810533116620e-02 -2.51080908420164e-02  1.08153721812520e-02  1.67715142292832e-01 
+          35    6.11549958276929e+01  6.26658076861574e+01  3.67458724955512e-02 -2.50011051228405e-02  1.66670764098739e-02  1.67406131659082e-01 
+          36    6.11768684735809e+01  6.26409714518431e+01  2.18726458880241e-02 -2.48362343142926e-02  2.08644126352624e-02  1.66943157314363e-01 
+          37    6.11824133132800e+01  6.26163416084097e+01  5.54483969911956e-03 -2.46298434334651e-02  2.33111447024902e-02  1.66379254270167e-01 
+          38    6.11704780647566e+01  6.25919423589437e+01 -1.19352485234003e-02 -2.43992494660071e-02  2.39412710875282e-02  1.65765803093786e-01 
+          39    6.11403005341279e+01  6.25677799366587e+01 -3.01775306287553e-02 -2.41624222849949e-02  2.27272436574744e-02  1.65151924347952e-01 
+          40    6.10912701794129e+01  6.25438423323889e+01 -4.90303547150148e-02 -2.39376042697817e-02  1.96554698952972e-02  1.64583743256515e-01 
diff --git a/gromacs/tests/library/000_torchann/AutoDiff/test.restart.pmf b/gromacs/tests/library/000_torchann/AutoDiff/test.restart.pmf
new file mode 100644
index 000000000..3984bd24a
--- /dev/null
+++ b/gromacs/tests/library/000_torchann/AutoDiff/test.restart.pmf
@@ -0,0 +1,76 @@
+# 1
+# -1.82500000000000e+02  5.00000000000000e+00         73  0
+
+ -1.80000000000000e+02   0.00000000000000e+00
+ -1.75000000000000e+02   0.00000000000000e+00
+ -1.70000000000000e+02   0.00000000000000e+00
+ -1.65000000000000e+02   0.00000000000000e+00
+ -1.60000000000000e+02   0.00000000000000e+00
+ -1.55000000000000e+02   0.00000000000000e+00
+ -1.50000000000000e+02   0.00000000000000e+00
+ -1.45000000000000e+02   0.00000000000000e+00
+ -1.40000000000000e+02   0.00000000000000e+00
+ -1.35000000000000e+02   0.00000000000000e+00
+ -1.30000000000000e+02   0.00000000000000e+00
+ -1.25000000000000e+02   0.00000000000000e+00
+ -1.20000000000000e+02   0.00000000000000e+00
+ -1.15000000000000e+02   0.00000000000000e+00
+ -1.10000000000000e+02   0.00000000000000e+00
+ -1.05000000000000e+02   0.00000000000000e+00
+ -1.00000000000000e+02   0.00000000000000e+00
+ -9.50000000000000e+01   0.00000000000000e+00
+ -9.00000000000000e+01   0.00000000000000e+00
+ -8.50000000000000e+01   0.00000000000000e+00
+ -8.00000000000000e+01   0.00000000000000e+00
+ -7.50000000000000e+01   0.00000000000000e+00
+ -7.00000000000000e+01   0.00000000000000e+00
+ -6.50000000000000e+01   0.00000000000000e+00
+ -6.00000000000000e+01   0.00000000000000e+00
+ -5.50000000000000e+01   0.00000000000000e+00
+ -5.00000000000000e+01   0.00000000000000e+00
+ -4.50000000000000e+01   0.00000000000000e+00
+ -4.00000000000000e+01   0.00000000000000e+00
+ -3.50000000000000e+01   0.00000000000000e+00
+ -3.00000000000000e+01   0.00000000000000e+00
+ -2.50000000000000e+01   0.00000000000000e+00
+ -2.00000000000000e+01   0.00000000000000e+00
+ -1.50000000000000e+01   0.00000000000000e+00
+ -1.00000000000000e+01   0.00000000000000e+00
+ -5.00000000000000e+00   0.00000000000000e+00
+  0.00000000000000e+00   0.00000000000000e+00
+  5.00000000000000e+00   0.00000000000000e+00
+  1.00000000000000e+01   0.00000000000000e+00
+  1.50000000000000e+01   0.00000000000000e+00
+  2.00000000000000e+01   0.00000000000000e+00
+  2.50000000000000e+01   0.00000000000000e+00
+  3.00000000000000e+01   0.00000000000000e+00
+  3.50000000000000e+01   0.00000000000000e+00
+  4.00000000000000e+01   0.00000000000000e+00
+  4.50000000000000e+01   0.00000000000000e+00
+  5.00000000000000e+01   0.00000000000000e+00
+  5.50000000000000e+01   0.00000000000000e+00
+  6.00000000000000e+01   0.00000000000000e+00
+  6.50000000000000e+01   8.22918716282573e-01
+  7.00000000000000e+01   8.22918716282573e-01
+  7.50000000000000e+01   8.22918716282573e-01
+  8.00000000000000e+01   8.22918716282573e-01
+  8.50000000000000e+01   8.22918716282573e-01
+  9.00000000000000e+01   8.22918716282573e-01
+  9.50000000000000e+01   8.22918716282573e-01
+  1.00000000000000e+02   8.22918716282573e-01
+  1.05000000000000e+02   8.22918716282573e-01
+  1.10000000000000e+02   8.22918716282573e-01
+  1.15000000000000e+02   8.22918716282573e-01
+  1.20000000000000e+02   8.22918716282573e-01
+  1.25000000000000e+02   8.22918716282573e-01
+  1.30000000000000e+02   8.22918716282573e-01
+  1.35000000000000e+02   8.22918716282573e-01
+  1.40000000000000e+02   8.22918716282573e-01
+  1.45000000000000e+02   8.22918716282573e-01
+  1.50000000000000e+02   8.22918716282573e-01
+  1.55000000000000e+02   8.22918716282573e-01
+  1.60000000000000e+02   8.22918716282573e-01
+  1.65000000000000e+02   8.22918716282573e-01
+  1.70000000000000e+02   8.22918716282573e-01
+  1.75000000000000e+02   8.22918716282573e-01
+  1.80000000000000e+02   8.22918716282573e-01
diff --git a/gromacs/tests/library/000_torchann/build_torch_model.py b/gromacs/tests/library/000_torchann/build_torch_model.py
new file mode 100644
index 000000000..ef7ac787a
--- /dev/null
+++ b/gromacs/tests/library/000_torchann/build_torch_model.py
@@ -0,0 +1,14 @@
+import torch
+
+class MyModel(torch.nn.Module):
+    def __init__(self):
+        super().__init__()
+    def forward(self, x):
+        return x
+
+print ("PyTorch Version:", torch.__version__)
+
+model = MyModel()
+scripted_cv_filename = f'./identity.pt'
+torch.jit.script(model).save(scripted_cv_filename)
+
diff --git a/gromacs/tests/library/000_torchann/identity.pt b/gromacs/tests/library/000_torchann/identity.pt
new file mode 100644
index 000000000..939bd6813
Binary files /dev/null and b/gromacs/tests/library/000_torchann/identity.pt differ
diff --git a/gromacs/tests/library/000_torchann/test.in b/gromacs/tests/library/000_torchann/test.in
new file mode 100755
index 000000000..c23a25d10
--- /dev/null
+++ b/gromacs/tests/library/000_torchann/test.in
@@ -0,0 +1,47 @@
+colvarsTrajFrequency    1
+colvarsRestartFrequency 10
+indexFile index.ndx
+
+colvar {
+  name nn_0
+  lowerBoundary -180.0
+  upperBoundary 180
+  width 5.0
+  extendedLagrangian on
+  extendedFluctuation 5.0
+  extendedTimeConstant 200
+  extendedTemp         300
+  extendedLangevinDamping 0.0 # suppress random friction term
+
+  outputAppliedForce on
+  outputTotalForce on
+  outputVelocity     on
+
+  torchann {
+    modelFile identity.pt
+    m_output_index 0
+    period 360
+    doubleInputTensor on
+
+    dihedral {
+      group1 { 
+	indexGroup group1
+      }
+      group2 { 
+	indexGroup group2
+      }
+      group3 { 
+	indexGroup group3
+      }
+      group4 { 
+	indexGroup group4
+      }
+    }
+  }
+}
+
+abf {
+  colvars nn_0 
+  fullSamples	0
+}
+
diff --git a/gromacs/tests/library/Common/da.ndx b/gromacs/tests/library/Common/da.ndx
index 9becc1f48..9f86a69ce 100644
--- a/gromacs/tests/library/Common/da.ndx
+++ b/gromacs/tests/library/Common/da.ndx
@@ -71,3 +71,19 @@
         66        70        71        72        74        76        80        81
         82        84        86        90        91        92        94        96
        100       101       104
+[ prot_N ]
+         1        12        22        32        42        52        62        72
+        82        97
+
+[ prot_CA ]
+         4        14        24        34        44        54        64        74
+        84        99
+
+[ prot_C ]
+        10        20        30        40        50        60        70        80
+        90        92
+
+[ prot_O ]
+        11        21        31        41        51        61        71        81
+        91        93
+
diff --git a/gromacs/tests/library/Common/eigenvectors-localmin b/gromacs/tests/library/Common/eigenvectors-localmin
new file mode 100644
index 000000000..a52cfad37
--- /dev/null
+++ b/gromacs/tests/library/Common/eigenvectors-localmin
@@ -0,0 +1,36 @@
+    0.1963747889   -0.2435375601    0.0873260051   -0.1756783277   -0.0781814829    0.1529948860   -0.0046450179    0.0444533490   -0.0327878706    0.0313097723   -0.3422568738   -0.0915000960    0.1381480247   -0.0271129422   -0.0298548546    0.2350906432   -0.3339620233    0.1851500422   -0.0712136999   -0.0301357936    0.0986777544   -0.0241017379   -0.0532906167    0.2673286796   -0.0116890622   -0.2393864393    0.1082869768   -0.1987102032    0.3660498559   -0.2005954832    0.1040820479   -0.0579174645   -0.2616380453    0.0163365677    0.1128014326    0.1167990863
+   -0.1424848437    0.1971974075   -0.0602119714    0.1929562241    0.5178769231    0.0176614709    0.0117100310   -0.0069723213    0.1448430717    0.0499432571    0.2142535895   -0.1834729761    0.0031120728   -0.0294575896    0.0377325006   -0.0596584901    0.0760354772   -0.1323078424   -0.0352616794    0.0630226731    0.2139619142    0.0477474965    0.0572128929    0.0282713696   -0.1030373499   -0.1879492402    0.2251853496   -0.1720441431    0.2067916393    0.1903077513   -0.0124809509   -0.0624537319   -0.4617202878   -0.0972508788   -0.0044818767   -0.0988701582
+   -0.1134843826   -0.1012863219   -0.0158918798    0.1131855920    0.1078289449    0.1208484545   -0.0107582081    0.0801827088   -0.1101046428    0.0648905486   -0.1123010144   -0.1384460777    0.0028897147   -0.0609198026   -0.2654257119   -0.0486529991    0.1596771926   -0.2154086530    0.0192722380   -0.1416650265   -0.3947016895    0.2070185840    0.4903787076    0.3707535565   -0.1495712101   -0.0755720735   -0.1845342815   -0.0528635383   -0.0526437461   -0.1494729370    0.1604003906    0.1144032329    0.0232437979    0.0060372935   -0.0415928401   -0.0793217495
+    0.0119315712    0.0334186517    0.0129355546    0.0136653259    0.0321741216   -0.0531486608   -0.0297898781   -0.0290574189    0.0446902625    0.1060369760    0.1181503013   -0.0148345474    0.1942492276   -0.1304881126    0.0647432283    0.2264241725    0.1193141639    0.2200187743   -0.5289052725   -0.2426463515   -0.1185886264    0.2724492550   -0.1064440683   -0.0639643669   -0.0128007056   -0.0174137112   -0.2614892423    0.2328933775    0.3166227937    0.2829177678    0.0645826310    0.1723310649    0.0736594573   -0.0300964341   -0.0802941993    0.0124873780
+   -0.0823182836   -0.0676044002   -0.1507277489    0.3607409596   -0.1822922677    0.1133485138    0.0101515707    0.0673003420   -0.0962753668    0.0928432047   -0.1237908900    0.1022697762    0.0817060545   -0.0621842705    0.0702517331    0.0791217610   -0.0014669780    0.0232550949    0.1086691320   -0.2195995003   -0.0882292986    0.0490508266   -0.0387918763   -0.0421041213    0.1011069790   -0.3628790379    0.1263769269   -0.2080720365   -0.1633885652    0.4612067938    0.0863092169   -0.3923322856    0.1814525872   -0.0073590782    0.0906988159    0.0497938059
+   -0.2808681726    0.2018277347   -0.0386574417   -0.3713387251   -0.1343932450    0.1147739366    0.0421167091   -0.0314806625    0.1028860807    0.4037163854    0.1395222098    0.0217211246    0.0493378453    0.1620172411   -0.2383957654   -0.1416361928   -0.0643637702    0.0724432245    0.1271459609    0.0082681337    0.0379964449    0.0229766443   -0.0516715460    0.1323519498   -0.1389470994   -0.0425567217   -0.1302608103    0.2232662737    0.1265081018    0.0175417513    0.0304618850   -0.3538453877    0.0649577305   -0.2818017304    0.2037722021   -0.0677262545
+   -0.2376934290   -0.1353695840    0.0674238726    0.0936840326    0.0154481679    0.3371547759   -0.0047519645   -0.1168295294   -0.1062216461    0.1025888771    0.0371397473   -0.0140769472    0.2364049852    0.1375914067    0.3919118047   -0.1755808592   -0.0512695387    0.0233411416   -0.0423511937    0.0012962795    0.1463378221   -0.1192852780    0.1300299764    0.0794609338    0.1877272725   -0.1690357924    0.2350907475    0.4345950484   -0.0780135989   -0.1058241725    0.2051555514    0.2384295613    0.0608889014    0.0527611002   -0.0078227744   -0.0841391161
+   -0.2213026881   -0.1102164611   -0.1766119003   -0.4316424131   -0.1809992343   -0.0297330655   -0.0114950342   -0.1062826514    0.1360193938   -0.2176792026    0.0433008224   -0.2394080609   -0.0188554805   -0.3732220232   -0.0729630515   -0.0724325553    0.0856374800   -0.0578087866   -0.0400508828    0.0750454888    0.1791851819   -0.1427901536    0.1543953717   -0.0475585088    0.1566753387   -0.3590101302   -0.1456062645   -0.1071618721   -0.0317152441    0.1831552833   -0.0853775665    0.1452077180    0.0609720312    0.1882001758    0.0391667783   -0.1215541363
+   -0.2897811234   -0.1854564548    0.1317410022    0.0791080296    0.0815366581    0.1070284843    0.1010360196    0.3624491990    0.2696509063    0.1067028344   -0.0912246108    0.0322734639    0.1253046393   -0.1293151081   -0.4470446706    0.2278086692   -0.0879030377   -0.0818882585    0.0273195673    0.1258587688   -0.0090098949   -0.1085683033   -0.1136641949   -0.1737892032    0.1925510317    0.1720922589    0.0784175992    0.1561978161   -0.1596665829    0.1306306273    0.1184844524    0.1762722433   -0.1309806854    0.0065978402    0.0117241582    0.1801510453
+    0.2585556209    0.1046129614    0.0489307567    0.1164874956   -0.0758840442   -0.0289687365   -0.0328674838    0.0096652284   -0.0288587790    0.2354134023   -0.0439941250   -0.4017923772    0.0497784503   -0.4548377395    0.0285931602   -0.3983007967   -0.0065039890   -0.1768592298   -0.0574359037   -0.0522795618   -0.1101831198   -0.2466015369   -0.2640601993   -0.0285742600    0.0602469668    0.0623863339   -0.0477967151    0.0721202716    0.0049261954   -0.0928124934    0.2460496724   -0.1209946871   -0.0275425296   -0.0844932571   -0.0909989700    0.1190534458
+    0.0115123345   -0.2053384632   -0.0200730916    0.0418662578    0.0132877203    0.1095561460   -0.0197598394   -0.0766518489   -0.1530949175   -0.1400177032    0.0036608649    0.1429294795    0.0294519942   -0.0961123854   -0.0564047508   -0.0424811542    0.1831959933   -0.2842011452    0.1286547333    0.3904968500    0.0325995535    0.4326119125   -0.5347281098    0.1796492934   -0.0235615410   -0.1713506728   -0.1027755663    0.1368023753    0.0542703085   -0.0238059722    0.0191541202    0.0066495091   -0.0060739839    0.0229720399    0.0178521238   -0.0687847063
+    0.3819521964   -0.0728246123   -0.1263830811    0.1119554564   -0.2336936593   -0.0258600321    0.0911225379   -0.1447022706    0.3089801371    0.1502652615   -0.0183429383   -0.1992215812    0.4607320428    0.1684671342   -0.0513488054    0.1325907409    0.1743434221   -0.1234578565    0.2119678259    0.0526837371    0.1543880105    0.0836736932    0.1731647402   -0.0595778860   -0.0953834280    0.1008910239   -0.0489637256    0.1432067156   -0.0328989588    0.0661427975   -0.0880568027   -0.0795106962   -0.1276398599    0.2425389737   -0.0405040197   -0.1436787546
+    0.0681864545   -0.2558588088    0.0527243204    0.0925553888   -0.0850496814    0.1703610271    0.0534913577    0.3179835081    0.0690876320   -0.0545097254    0.1610724181   -0.0853121504   -0.1284374595    0.0033392746    0.3585761786    0.0259728320   -0.1701649129   -0.0728340000   -0.1607442498    0.2039122134    0.0574144460   -0.1437990963    0.0956969336    0.1813575327   -0.2444174290    0.0642411336   -0.4156982899    0.0655589178   -0.1919515431    0.1885504574   -0.1838184595   -0.1004465148   -0.1398493499   -0.1730029881    0.1165303439    0.0597383827
+   -0.2249886096    0.3117672205   -0.1700923443   -0.1124182269   -0.3618689477    0.1696254909   -0.0491311252    0.0967852771   -0.1833513379    0.0378315970    0.1235240027   -0.0553877912    0.1936959475   -0.0826964900    0.1605731100    0.1735009849   -0.0125440778   -0.1056052893    0.0666554496   -0.0789207891    0.1365861148    0.2238652557   -0.0471123755    0.0421245433   -0.0951801166    0.1398054957    0.0454721414   -0.2443223894   -0.1580529213   -0.0949347168    0.0010545597    0.1772677749   -0.1944438368   -0.1161055714   -0.3240405321    0.2804790735
+   -0.1125288606   -0.2039076239    0.0077675926    0.1984601170   -0.0660677999    0.0415578671    0.0338165164    0.0144812632   -0.1231606603    0.1768241823   -0.0527869463    0.0969538763   -0.0580013804   -0.0418062769   -0.0302306246   -0.0117323147    0.2615632713    0.1510581076    0.1122984663    0.0600851774    0.2590099573   -0.1422644258    0.0445681587   -0.4665450454   -0.4141973555   -0.1459545940   -0.2318946421   -0.1561539620    0.1736496836   -0.2130571157    0.2063761801    0.1401076019    0.0425762795   -0.0945108011    0.0034234240   -0.0101841614
+   -0.1708253473    0.0722392872    0.1577059329    0.0835642889   -0.4797110558   -0.1343327612    0.0447313413   -0.0197978970    0.0561813936   -0.2093220502   -0.1663550287    0.0275875535   -0.1115228012    0.0807066560    0.0198830739   -0.2363268137    0.1209721863   -0.0099972067   -0.1523449868    0.2843715250   -0.1911426783    0.0220546257    0.1507615745    0.0034596897   -0.1789889634    0.1204345003    0.2832080722    0.0747517720    0.2844209373    0.2484348267    0.1598652005   -0.0023945051   -0.2042549700    0.0428319909    0.0621918626    0.0779223442
+   -0.1253045946   -0.1917041093   -0.0430826284    0.0092862267    0.1599046737   -0.2867772877    0.0167031791    0.0727747232    0.0840950161   -0.0155558577   -0.0641414970   -0.0746762678    0.3943374157    0.0371968448    0.0428604521   -0.4417092204   -0.2614108324    0.2827556133    0.0944553912    0.1145298481    0.0721109882    0.2310837507   -0.0271008257    0.1033117697   -0.0988823920    0.1663162410   -0.0367853865   -0.2795546949   -0.0511569567    0.1402690113    0.0419794768    0.1512510777    0.2250005156   -0.0673643202   -0.0283167474    0.0348352268
+   -0.0501173772    0.1080161557   -0.3521989286   -0.0239452012    0.1727203876    0.4806235135   -0.0125839263    0.0045034774   -0.1315335780   -0.1084563881   -0.0810514912   -0.0233511180    0.1867688596   -0.1173131987    0.0562121533   -0.0020515453   -0.0845404044    0.0956834704    0.0849599168    0.2472148538   -0.3579055369   -0.1539382339    0.0129278898   -0.2112721652   -0.0515393056    0.2503886521   -0.0300206933   -0.0371591114    0.2906271517    0.0464327298   -0.1868627369   -0.0752260312    0.0892231613    0.1526416391    0.0249930415   -0.0652618930
+   -0.0872564539    0.0243425481    0.1338341981    0.0145129459    0.0348117687   -0.1697105318   -0.0146319373   -0.1008014381    0.0582331941   -0.0721962005    0.1073118970   -0.1036507040    0.1401987523   -0.0680952445    0.0474639051    0.2868845165    0.1088585630    0.1026799455    0.2822225988   -0.0228695534   -0.2505819798   -0.4051531553   -0.2366576195    0.3044527173   -0.4087029994   -0.1459553391    0.1680843383    0.0842732266   -0.0094735241    0.0973781124   -0.1021796018    0.1902236789    0.1519235671   -0.0664147586   -0.0858099833    0.0248813108
+   -0.0035727273    0.0042023696    0.0163419712    0.0180375855   -0.0009765942    0.0042972052   -0.0793000609   -0.0016799540   -0.1398012489   -0.1188993827    0.0083405981   -0.1492017508   -0.2147635818    0.1097403690    0.0015360988    0.0662602484   -0.3263222873   -0.3065134585    0.3759700358   -0.2790607512    0.2096192390    0.0088276714   -0.0130511587   -0.0081791133   -0.0234287679    0.2003678679   -0.1578316242    0.1060987040    0.3393341899    0.3269199729    0.2422886491    0.1710233986    0.1145504192    0.0884852707    0.0129780537   -0.0511228628
+   -0.1309653223    0.1944082230    0.0547829159    0.2744348347   -0.0959336162   -0.1404089332    0.0229851808    0.0005319085    0.0877962187    0.0812901482   -0.0491917208   -0.2353446335   -0.1096245348    0.0511924513    0.1651066989    0.1631335318    0.0835407600    0.2619647086    0.3083030879    0.2659570575   -0.1038785800    0.0512391813    0.0414169617    0.0864542276    0.5053355098   -0.0706680417   -0.3038133681   -0.0425163731    0.1765003204   -0.1090115905   -0.0420643985    0.0911639556   -0.0315225720   -0.1473800838    0.0479318313    0.0081807515
+    0.3135237694   -0.2496372014    0.0607225560   -0.1307715923   -0.1150304452    0.0192733351   -0.0587593839    0.1286395192   -0.3224797845    0.0860211998    0.3922165930    0.0995159745    0.1364482939    0.0740349069   -0.1606153548   -0.1171343997    0.1224289984   -0.0179655440    0.1177947819    0.0282914694   -0.1381052881   -0.1038318723    0.1226655841   -0.0668654218    0.2544485927   -0.0431082584    0.1482318938   -0.1072731763    0.1619693190    0.1984768510   -0.1240299419    0.2083161175   -0.1061438024   -0.3603115380   -0.0046039587   -0.0358309485
+   -0.0975953937   -0.0158639885    0.0516230837    0.0533769652   -0.0865195617    0.2747492194    0.0142260222    0.0357731096   -0.0246272236   -0.0907660127   -0.0903096944   -0.2053732127   -0.0308515094    0.3692343235   -0.1475659758   -0.2158651203    0.3097785711    0.1667546332   -0.1094511822   -0.3047640622    0.0377532840   -0.1629900336   -0.3732764423    0.1453482658    0.0696141347    0.1335657984   -0.1380406171   -0.2211285532   -0.0847756714    0.0705246627   -0.0960571840    0.1264272630   -0.1730252057    0.1454089135    0.0963070765   -0.1731078476
+   -0.0175752304   -0.2033096999    0.1819676161   -0.4076113403    0.1924909502    0.0128934113    0.0246163569    0.1495099962   -0.0323598497    0.1720830351   -0.1698880345   -0.1879570037   -0.1054590866   -0.0694077983    0.3710309267    0.1464660317    0.4406459332    0.0285866112    0.1574844569   -0.0130594531   -0.0160966422    0.1642288566    0.0279384572   -0.0442493446    0.0280911904    0.2676147819    0.1800954044   -0.0691393539   -0.0256907903    0.1263072044    0.1299677044   -0.1558487862    0.0656020716    0.0165546034    0.0790812522    0.0289903861
+   -0.2567132413   -0.2546975017   -0.0688749552    0.1003460586   -0.0284931622   -0.2809740305   -0.1248626187   -0.1933056265   -0.5010789633    0.0196088981    0.1258212328   -0.3617976010    0.0190020371   -0.0253307875   -0.1350058466    0.1608515680   -0.1304747015    0.1396846622   -0.0683601648    0.0202747602   -0.0123388655    0.0515129343   -0.0040156934   -0.1073776856   -0.0376669019    0.1532874256    0.0546610355    0.1663077027   -0.1431432962   -0.0598794706   -0.1131371558   -0.2147751749   -0.2215751708    0.1017869115    0.1443072110   -0.0598763041
+    0.0947659612    0.0421869829   -0.4527548850    0.1034818739    0.0137911728   -0.0834380090   -0.0262774341    0.0327248350   -0.1215862185    0.0286672190    0.0165394004    0.1398163438   -0.0431676842   -0.0964682400   -0.1171856374    0.1377884150    0.2201426327    0.1062143967   -0.1596137583    0.1821483374    0.3412539661   -0.2356509715    0.0623004064    0.4252112508    0.0793027729    0.2756354809    0.0704099908   -0.0040073735    0.0209397040    0.0592108443    0.2851000130    0.0088731311    0.1466023177   -0.0414033048    0.1203984544   -0.0005115653
+   -0.1359866709   -0.0654151887   -0.1434412450   -0.0858661458    0.0243479609   -0.2098256499   -0.0165007971   -0.0195633452    0.0138517916    0.0884543136   -0.0565501563   -0.1413294971    0.1578877270    0.4372856319    0.1161675975    0.1666636467   -0.0324212983   -0.4941589534   -0.3060139716    0.1635867953   -0.1689962298   -0.1957986355   -0.1167476550   -0.1254428476    0.0824147984   -0.0714811906   -0.0444061793   -0.2479877472    0.0631934851   -0.0844743401    0.1437179148   -0.0130659780    0.1825024784   -0.1111519858    0.0109960027   -0.0194192175
+    0.0784952641   -0.0563215911   -0.5809748769   -0.0499587767    0.0009068039   -0.1685669720    0.0955139399    0.2080618292    0.0634073690    0.1107704937   -0.2193874121   -0.0772097334   -0.2088135034    0.0918779671    0.0978175923   -0.1127180010    0.0076408177    0.0123161040    0.0848710909   -0.1660488695   -0.1374271065    0.1075076237   -0.1020871624   -0.0865883455   -0.0887346938   -0.1591940373    0.1361180097    0.2653165162   -0.0292524919   -0.0342432894   -0.1578389257    0.3028195202   -0.1493722796   -0.1037234291    0.2137364745    0.1490906477
+   -0.2793548405   -0.2056565583    0.0106481165    0.1455072612   -0.0508008897   -0.1519782096    0.0266436059    0.0657815114    0.0605018884   -0.0318899639   -0.0758711994    0.2058726400    0.1652763933   -0.1813079417    0.0994561315   -0.1028154120    0.1572523564   -0.2604105473    0.0198362395   -0.3047916293    0.1431906223   -0.1040939167    0.0312704109    0.1283416003    0.1207272410    0.1684161127   -0.0026487834    0.0411393866    0.3581366241   -0.1991270036   -0.4523099065   -0.1669926047    0.0406698547   -0.0466507003    0.0061321543    0.1033646315
+    0.0962234735    0.1685899645    0.1822200865    0.1538205296   -0.0558282584    0.1844846308   -0.0292548165    0.1220852733   -0.0423693992   -0.0003878183    0.0154785411   -0.3811898232   -0.0458817221    0.0068311067   -0.1602355689    0.0466795340    0.0218561571   -0.0687931478   -0.1553969681    0.1020316482    0.2277569920    0.1808620393    0.0577450134   -0.0352253765   -0.0948149562   -0.0456437021    0.2611003220   -0.0206174050    0.0519294292   -0.0605326705   -0.3110633790    0.1254337281    0.4760060310   -0.0738868341    0.3109250963    0.1379290372
+   -0.0490867011   -0.2205537856   -0.0508352816    0.0577448867   -0.0790255442    0.0499165244    0.0180350058   -0.1067801490    0.0847704038    0.5612118244    0.1743686050    0.0162445232   -0.3666506708    0.0301398207   -0.0070977714   -0.0464286692   -0.1143564880    0.0178455953   -0.0620715283    0.1347611099   -0.0479794703    0.0168384816   -0.0506477691    0.1411809623   -0.0035322020    0.0257597696    0.1160409376   -0.1535292715    0.1163110584    0.0704148114   -0.1885488927    0.0925666839    0.0954708531    0.3931201398   -0.3220751584    0.0632707477
+    0.0122603998    0.1114120036    0.0557601564   -0.0317054354    0.0480776988   -0.0903210044    0.0078155342    0.1253697723   -0.0440352932    0.0196105763    0.3909061849    0.1199010983    0.1488123685    0.0362919904    0.0731542856   -0.0664216280    0.0650821924   -0.0278980825    0.0775393322   -0.0335631371   -0.1041010097   -0.0234105829   -0.0012736983    0.0220801048    0.0056676557   -0.0849590078   -0.1165497899   -0.0804976672    0.0467915758   -0.0983086899    0.1567831039    0.0190335158   -0.0565100573    0.5034879446    0.4740294516    0.4298912883
+   -0.0037918258   -0.3166097999   -0.1723117381    0.0362541005    0.0345088802    0.1973016262   -0.0077323504   -0.3070164621    0.2966904938   -0.3115707040    0.2597662210   -0.1926273853   -0.1296769381    0.1372960657   -0.0828024372   -0.0161769204    0.0836938620    0.1041713879    0.0349239632   -0.0892921910   -0.0483713634    0.0631724671    0.0146737266   -0.0315750204    0.0433125868    0.0461256281    0.0433526523    0.0230776537    0.0536411740   -0.0967682675    0.1608509570   -0.1785002947    0.0815036371   -0.2059147954   -0.1425377578    0.4706233740
+    0.0396235846    0.1059504822    0.0150647545   -0.0928744152    0.1558589041   -0.0960361511    0.0064751846    0.3151701093   -0.2774806619   -0.0898476690   -0.1632325202   -0.1060661972    0.0529618077    0.2583278120   -0.1272346228   -0.1054538563    0.1379968077    0.0780622661    0.0048608254    0.1178955063    0.1504602432   -0.1094022617    0.0726503134    0.0231349021    0.0141859530   -0.2381775975   -0.1202401519    0.2422870994    0.0769496039    0.1065277085   -0.0932057053   -0.2007680684    0.0537369102    0.1707278937   -0.4652236104    0.3183539808
+   -0.0295227151   -0.0614063963   -0.1084607318    0.0388087630   -0.1535164267   -0.0596667305    0.0477641933    0.5482348204    0.1326045692   -0.1860647947    0.3459784389   -0.1255793422   -0.0371747948   -0.0041297399    0.0365139246    0.0373678282   -0.0397448689    0.1139490902    0.0128879696   -0.0735306293   -0.0551533401    0.0867520571   -0.0899181068   -0.0181381516   -0.0124207754   -0.0475071035    0.1851563901    0.0244553369    0.1375900656   -0.2768158019    0.1777062565   -0.1756671667    0.1170190424    0.1231365874   -0.1570594162   -0.4151892662
+    0.0069332216    0.0233022701    0.0231027026   -0.0150853274    0.0195660237   -0.0098501025    0.9626339078   -0.1122514606   -0.1926022619   -0.0493766293    0.0637515709   -0.0476384573   -0.0066359187   -0.0394283049   -0.0091484636    0.0287480447   -0.0479422882   -0.0217609257   -0.0301152412   -0.0333705395    0.0046506207    0.0041666743   -0.0118440455    0.0218822230    0.0257040989    0.0197908245    0.0015174265   -0.0338557065    0.0165846255    0.0050449288    0.0189024024    0.0077903625    0.0376430713   -0.0181977842   -0.0200145394   -0.0029525198
diff --git a/gromacs/tests/library/run_tests.sh b/gromacs/tests/library/run_tests.sh
index 4f2d89745..d08e90bb1 100755
--- a/gromacs/tests/library/run_tests.sh
+++ b/gromacs/tests/library/run_tests.sh
@@ -96,7 +96,7 @@ cleanup_files() {
     done
     rm -f *.xtc *.trr *.edr *.cpt *.gro *.log \#*${script%.tpr}.*  #Gromacs files
     rm -f
-    rm -f *.out *.out.diff # Delete output files regardless
+    rm -f *.out *.out.diff *.err # Delete output files regardless
     rm -f *.ndx *.xyz
     rm -f test.dat
   done
@@ -172,8 +172,8 @@ for dir in ${DIRLIST} ; do
     if [ "x${MDMODULES_INTERFACE}" == "xyes" ] ; then
 
       if [ "${basename}" == "test" ] ; then
-        ${BINARY} grompp -f ../Common/test.mdp -c ../Common/da.pdb -p ../Common/da.top -t ../Common/da.trr -o ${basename}.tpr >& ${basename}.grompp.out
-        ${MPIRUN_CMD} ${BINARY} mdrun ${TMPI_TASKS} -s ${basename}.tpr -ntomp ${NUM_THREADS} -deffnm ${basename} >& ${basename}.out
+        ${BINARY} grompp -f ../Common/test.mdp -c ../Common/da.pdb -p ../Common/da.top -t ../Common/da.trr -o ${basename}.tpr 2> ${basename}.grompp.err 1> ${basename}.grompp.out
+        ${MPIRUN_CMD} ${BINARY} mdrun ${TMPI_TASKS} -s ${basename}.tpr -ntomp ${NUM_THREADS} -deffnm ${basename} 2> ${basename}.err 1> ${basename}.out
         RETVAL=$?
       fi
 
@@ -194,9 +194,9 @@ for dir in ${DIRLIST} ; do
           # Mimic the initial step of a job restarted from checkpoint, to be
           # consistent with reference outputs
           echo "init-step = 20" >> ${NEW_MDP}
-          ${BINARY} grompp -f ${NEW_MDP} -c ../Common/da.pdb -p ../Common/da.top -t ${basename%.restart}.cpt -o ${basename}.tpr >& ${basename}.grompp.out
+          ${BINARY} grompp -f ${NEW_MDP} -c ../Common/da.pdb -p ../Common/da.top -t ${basename%.restart}.cpt -o ${basename}.tpr 2> ${basename}.grompp.err 1> ${basename}.grompp.out
           rm -f ${NEW_MDP} ${NEW_CVCONF}
-          ${MPIRUN_CMD} ${BINARY} mdrun ${TMPI_TASKS} -s ${basename}.tpr -ntomp ${NUM_THREADS} -deffnm ${basename} -noappend >& ${basename}.out
+          ${MPIRUN_CMD} ${BINARY} mdrun ${TMPI_TASKS} -s ${basename}.tpr -ntomp ${NUM_THREADS} -deffnm ${basename} -noappend 2> ${basename}.err 1> ${basename}.out
           RETVAL=$?
 
           output=${basename}.part0001
@@ -208,8 +208,8 @@ for dir in ${DIRLIST} ; do
         else
 
           # Restart both GROMACS and Colvars using the GROMACS checkpoint file
-          ${BINARY} convert-tpr -s ${basename%.restart}.tpr -nsteps 40 -o ${basename}.tpr >& ${basename}.grompp.out
-          ${MPIRUN_CMD} ${BINARY} mdrun ${TMPI_TASKS} -s ${basename}.tpr -ntomp ${NUM_THREADS} -deffnm ${basename} -noappend -cpi ${basename%.restart}.cpt >& ${basename}.out
+          ${BINARY} convert-tpr -s ${basename%.restart}.tpr -nsteps 40 -o ${basename}.tpr 2> ${basename}.grompp.err 1> ${basename}.grompp.out
+          ${MPIRUN_CMD} ${BINARY} mdrun ${TMPI_TASKS} -s ${basename}.tpr -ntomp ${NUM_THREADS} -deffnm ${basename} -noappend -cpi ${basename%.restart}.cpt 2> ${basename}.err 1> ${basename}.out
 
           RETVAL=$?
           output=${basename}.part0002
@@ -306,7 +306,7 @@ for dir in ${DIRLIST} ; do
     then
       if [ ${base} == ${base%.out} ] # Ignore differences in stdout log
       then
-        echo -e "\n*** Failure for file $(${TPUT_RED})$base$(${TPUT_CLEAR}): see `pwd`/$base.diff "
+        echo -e "\n*** Failure for file $(${TPUT_RED})$base$(${TPUT_CLEAR}) (return code = $RETVAL): see also `pwd`/$base.diff "
         SUCCESS=0
         ALL_SUCCESS=0
         LOW_PREC=${DIFF_PREC}
diff --git a/lammps/COLVARS.cmake b/lammps/COLVARS.cmake
new file mode 100644
index 000000000..ddce71d11
--- /dev/null
+++ b/lammps/COLVARS.cmake
@@ -0,0 +1,48 @@
+set(COLVARS_SOURCE_DIR ${LAMMPS_LIB_SOURCE_DIR}/colvars)
+
+file(GLOB COLVARS_SOURCES CONFIGURE_DEPENDS ${COLVARS_SOURCE_DIR}/[^.]*.cpp)
+
+option(COLVARS_DEBUG "Enable debugging messages for Colvars (quite verbose)" OFF)
+
+option(COLVARS_LEPTON "Use the Lepton library for custom expressions" ON)
+
+option(COLVARS_TORCH "Enable torchann colvar components" OFF)
+
+if(COLVARS_LEPTON)
+  if(NOT LEPTON_SOURCE_DIR)
+    include(Packages/LEPTON)
+  endif()
+endif()
+
+
+add_library(colvars STATIC ${COLVARS_SOURCES})
+target_compile_definitions(colvars PRIVATE -DCOLVARS_LAMMPS)
+separate_arguments(CMAKE_TUNE_FLAGS)
+foreach(_FLAG ${CMAKE_TUNE_FLAGS})
+  target_compile_options(colvars PRIVATE ${_FLAG})
+endforeach()
+set_target_properties(colvars PROPERTIES OUTPUT_NAME lammps_colvars${LAMMPS_MACHINE})
+target_include_directories(colvars PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/colvars)
+# The line below is needed to locate math_eigen_impl.h
+target_include_directories(colvars PRIVATE ${LAMMPS_SOURCE_DIR})
+target_link_libraries(lammps PRIVATE colvars)
+
+if(COLVARS_DEBUG)
+  # Need to export the define publicly to be valid in interface code
+  target_compile_definitions(colvars PUBLIC -DCOLVARS_DEBUG)
+endif()
+
+if(COLVARS_LEPTON)
+  target_compile_definitions(colvars PRIVATE -DLEPTON)
+  target_link_libraries(colvars PUBLIC lepton)
+endif()
+
+if(COLVARS_TORCH)
+  find_package(Torch REQUIRED)
+  set_property(TARGET colvars PROPERTY CXX_STANDARD 17)
+  target_compile_definitions(colvars PRIVATE -DTORCH)
+  target_compile_options(colvars PRIVATE ${CMAKE_CXX_FLAGS} ${TORCH_CXX_FLAGS})
+  target_include_directories(colvars PRIVATE ${TORCH_INCLUDE_DIRS})
+  target_link_libraries(lmp PRIVATE ${TORCH_LIBRARIES})
+endif()
+
diff --git a/lammps/COLVARS.cmake.diff b/lammps/COLVARS.cmake.diff
index 7b989d4bf..daea8d459 100644
--- a/lammps/COLVARS.cmake.diff
+++ b/lammps/COLVARS.cmake.diff
@@ -1,15 +1,14 @@
 diff --git a/cmake/Modules/Packages/COLVARS.cmake b/cmake/Modules/Packages/COLVARS.cmake
-index 745c1de026..b943a0345e 100644
+index b943a0345e..ebee306f43 100644
 --- a/cmake/Modules/Packages/COLVARS.cmake
 +++ b/cmake/Modules/Packages/COLVARS.cmake
-@@ -24,6 +24,12 @@ target_include_directories(colvars PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/colvars)
- target_include_directories(colvars PRIVATE ${LAMMPS_SOURCE_DIR})
- target_link_libraries(lammps PRIVATE colvars)
+@@ -30,6 +30,11 @@ if(BUILD_OMP)
+   target_link_libraries(colvars PRIVATE OpenMP::OpenMP_CXX)
+ endif()
  
-+if(BUILD_OMP)
-+  # Enable OpenMP for Colvars as well
-+  target_compile_options(colvars PRIVATE ${OpenMP_CXX_FLAGS})
-+  target_link_libraries(colvars PRIVATE OpenMP::OpenMP_CXX)
++if(BUILD_MPI)
++  target_compile_definitions(colvars PUBLIC -DCOLVARS_MPI)
++  target_link_libraries(colvars PUBLIC MPI::MPI_CXX)
 +endif()
 +
  if(COLVARS_DEBUG)
diff --git a/lammps/lib/colvars/Makefile.common b/lammps/lib/colvars/Makefile.common
index f0282b8ca..9203f9d15 100644
--- a/lammps/lib/colvars/Makefile.common
+++ b/lammps/lib/colvars/Makefile.common
@@ -32,6 +32,7 @@ COLVARS_SRCS = \
         colvarbias_histogram_reweight_amd.cpp \
         colvarbias_meta.cpp \
         colvarbias_restraint.cpp \
+        colvarbias_opes.cpp \
         colvarcomp_alchlambda.cpp \
         colvarcomp_angles.cpp \
         colvarcomp_apath.cpp \
@@ -40,6 +41,7 @@ COLVARS_SRCS = \
         colvarcomp_distances.cpp \
         colvarcomp_gpath.cpp \
         colvarcomp_neuralnetwork.cpp \
+        colvarcomp_torchann.cpp \
         colvarcomp_combination.cpp \
         colvarcomp_protein.cpp \
         colvarcomp_rotations.cpp \
diff --git a/lammps/lib/colvars/Makefile.deps b/lammps/lib/colvars/Makefile.deps
index 61f0b1a33..82d36e53c 100644
--- a/lammps/lib/colvars/Makefile.deps
+++ b/lammps/lib/colvars/Makefile.deps
@@ -52,6 +52,12 @@ $(COLVARS_OBJ_DIR)colvarbias_restraint.o: colvarbias_restraint.cpp \
  colvarproxy_tcl.h colvarproxy_volmaps.h colvarvalue.h \
  colvarbias_restraint.h colvarbias.h colvar.h colvarparse.h \
  colvarparams.h colvardeps.h
+$(COLVARS_OBJ_DIR)colvarbias_opes.o: colvarbias_opes.cpp \
+ colvarmodule.h colvars_version.h colvarproxy.h colvartypes.h \
+ ../../src/math_eigen_impl.h colvarproxy_io.h colvarproxy_system.h \
+ colvarproxy_tcl.h colvarproxy_volmaps.h colvarvalue.h \
+ colvarbias_opes.h colvarbias.h colvar.h colvarparse.h \
+ colvarparams.h colvardeps.h
 $(COLVARS_OBJ_DIR)colvarcomp_alchlambda.o: colvarcomp_alchlambda.cpp \
  colvarmodule.h colvars_version.h colvarvalue.h colvartypes.h \
  ../../src/math_eigen_impl.h colvar.h colvarparse.h colvarparams.h \
@@ -101,6 +107,11 @@ $(COLVARS_OBJ_DIR)colvarcomp_neuralnetwork.o: \
  colvarproxy.h colvarproxy_io.h colvarproxy_system.h colvarproxy_tcl.h \
  colvarproxy_volmaps.h colvar_geometricpath.h \
  colvar_neuralnetworkcompute.h
+$(COLVARS_OBJ_DIR)colvarcomp_torchann.o: \
+ colvarcomp_torchann.cpp colvarmodule.h colvars_version.h \
+ colvarvalue.h colvartypes.h colvarparse.h colvarparams.h colvar.h \
+ colvardeps.h colvarcomp.h colvarcomp_torchann.h colvaratoms.h colvarproxy.h colvarproxy_io.h \
+ colvarproxy_system.h colvarproxy_tcl.h 
 $(COLVARS_OBJ_DIR)colvarcomp_combination.o: colvarcomp_combination.cpp \
  colvarcomp.h colvarmodule.h colvars_version.h colvaratoms.h \
  colvarproxy.h colvartypes.h ../../src/math_eigen_impl.h colvarproxy_io.h \
@@ -127,7 +138,7 @@ $(COLVARS_OBJ_DIR)colvarcomp_volmaps.o: colvarcomp_volmaps.cpp \
  colvar_geometricpath.h
 $(COLVARS_OBJ_DIR)colvar.o: colvar.cpp colvarmodule.h colvars_version.h \
  colvarvalue.h colvartypes.h ../../src/math_eigen_impl.h colvarparse.h \
- colvarparams.h colvarcomp.h colvaratoms.h colvarproxy.h colvarproxy_io.h \
+ colvarparams.h colvarcomp.h colvarcomp_torchann.h colvaratoms.h colvarproxy.h colvarproxy_io.h \
  colvarproxy_system.h colvarproxy_tcl.h colvarproxy_volmaps.h \
  colvardeps.h colvar.h colvar_geometricpath.h colvarbias.h \
  colvars_memstream.h
@@ -152,7 +163,8 @@ $(COLVARS_OBJ_DIR)colvarmodule.o: colvarmodule.cpp colvarmodule.h \
  colvarbias_histogram_reweight_amd.h colvarbias_meta.h colvarscript.h \
  colvarscript_commands.h colvarscript_commands_colvar.h \
  colvarscript_commands_bias.h colvaratoms.h colvarcomp.h \
- colvar_geometricpath.h colvars_memstream.h colvarmodule_refs.h
+ colvar_geometricpath.h colvars_memstream.h colvarmodule_refs.h \
+ colvarbias_opes.h
 $(COLVARS_OBJ_DIR)colvarparams.o: colvarparams.cpp colvarmodule.h \
  colvars_version.h colvarvalue.h colvartypes.h \
  ../../src/math_eigen_impl.h colvarparams.h
diff --git a/lammps/src/COLVARS/colvarproxy_lammps.cpp b/lammps/src/COLVARS/colvarproxy_lammps.cpp
index 37fe4ab0a..c34e2e0fd 100644
--- a/lammps/src/COLVARS/colvarproxy_lammps.cpp
+++ b/lammps/src/COLVARS/colvarproxy_lammps.cpp
@@ -41,9 +41,6 @@ colvarproxy_lammps::colvarproxy_lammps(LAMMPS_NS::LAMMPS *lmp)
   previous_step = -1;
   do_exit = false;
 
-  inter_me = 0;
-  inter_num = 1;
-
   engine_ready_ = false;
 }
 
@@ -91,17 +88,6 @@ void colvarproxy_lammps::set_random_seed(int seed)
 }
 
 
-void colvarproxy_lammps::set_replicas_communicator(MPI_Comm root2root)
-{
-  inter_comm = root2root;
-  // initialize multi-replica support, if available
-  if (replica_enabled() == COLVARS_OK) {
-    MPI_Comm_rank(inter_comm, &inter_me);
-    MPI_Comm_size(inter_comm, &inter_num);
-  }
-}
-
-
 // re-initialize data where needed
 int colvarproxy_lammps::setup()
 {
@@ -260,58 +246,6 @@ int colvarproxy_lammps::set_unit_system(std::string const &units_in, bool /*chec
 }
 
 
-// multi-replica support
-
-int colvarproxy_lammps::replica_enabled()
-{
-  return (inter_comm != MPI_COMM_NULL) ? COLVARS_OK : COLVARS_NOT_IMPLEMENTED;
-}
-
-
-int colvarproxy_lammps::replica_index()
-{
-  return inter_me;
-}
-
-
-int colvarproxy_lammps::num_replicas()
-{
-  return inter_num;
-}
-
-
-void colvarproxy_lammps::replica_comm_barrier()
-{
-  MPI_Barrier(inter_comm);
-}
-
-
-int colvarproxy_lammps::replica_comm_recv(char* msg_data,
-                                          int buf_len, int src_rep)
-{
-  MPI_Status status;
-  int retval;
-
-  retval = MPI_Recv(msg_data,buf_len,MPI_CHAR,src_rep,0,inter_comm,&status);
-  if (retval == MPI_SUCCESS) {
-    MPI_Get_count(&status, MPI_CHAR, &retval);
-  } else retval = 0;
-  return retval;
-}
-
-
-int colvarproxy_lammps::replica_comm_send(char* msg_data,
-                                          int msg_len, int dest_rep)
-{
-  int retval;
-  retval = MPI_Send(msg_data,msg_len,MPI_CHAR,dest_rep,0,inter_comm);
-  if (retval == MPI_SUCCESS) {
-    retval = msg_len;
-  } else retval = 0;
-  return retval;
-}
-
-
 
 int colvarproxy_lammps::check_atom_id(int atom_number)
 {
diff --git a/lammps/src/COLVARS/colvarproxy_lammps.h b/lammps/src/COLVARS/colvarproxy_lammps.h
index 80939a1c1..7ed469baa 100644
--- a/lammps/src/COLVARS/colvarproxy_lammps.h
+++ b/lammps/src/COLVARS/colvarproxy_lammps.h
@@ -41,9 +41,6 @@ class colvarproxy_lammps : public colvarproxy {
 
   std::vector<int> atoms_types;
 
-  MPI_Comm inter_comm;        // MPI comm with 1 root proc from each world
-  int inter_me, inter_num;    // rank for the inter replica comm
-
  public:
   friend class cvm::atom;
 
@@ -56,9 +53,6 @@ class colvarproxy_lammps : public colvarproxy {
   /// Set the internal seed used by \link rand_gaussian() \endlink
   void set_random_seed(int seed);
 
-  /// Set the multiple replicas communicator
-  void set_replicas_communicator(MPI_Comm root2root);
-
   int setup() override;
 
   // disable default and copy constructor
@@ -99,14 +93,6 @@ class colvarproxy_lammps : public colvarproxy {
   int check_atom_id(int atom_number) override;
 
   inline std::vector<int> *modify_atom_types() { return &atoms_types; }
-
-  int replica_enabled() override;
-  int replica_index() override;
-  int num_replicas() override;
-
-  void replica_comm_barrier() override;
-  int replica_comm_recv(char *msg_data, int buf_len, int src_rep) override;
-  int replica_comm_send(char *msg_data, int msg_len, int dest_rep) override;
 };
 
 #endif
diff --git a/lammps/src/COLVARS/colvarproxy_lammps_version.h b/lammps/src/COLVARS/colvarproxy_lammps_version.h
index 5901044b1..98fd8f2b4 100644
--- a/lammps/src/COLVARS/colvarproxy_lammps_version.h
+++ b/lammps/src/COLVARS/colvarproxy_lammps_version.h
@@ -1,3 +1,3 @@
 #ifndef COLVARPROXY_VERSION
-#define COLVARPROXY_VERSION "2024-07-05"
+#define COLVARPROXY_VERSION "2024-10-05"
 #endif
diff --git a/lammps/src/COLVARS/fix_colvars.cpp b/lammps/src/COLVARS/fix_colvars.cpp
index d2da1416d..b1ee0cbac 100644
--- a/lammps/src/COLVARS/fix_colvars.cpp
+++ b/lammps/src/COLVARS/fix_colvars.cpp
@@ -286,7 +286,7 @@ void FixColvars::init()
     }
     MPI_Comm_split(universe->uworld, color, universe->iworld, &root2root);
     if (me == 0) {
-      proxy->set_replicas_communicator(root2root);
+      proxy->set_replicas_mpi_communicator(root2root);
     }
   }
 }
diff --git a/lammps/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed/AutoDiff/test.colvars.out b/lammps/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed/AutoDiff/test.colvars.out
index 42b38710e..0e182c70a 100644
--- a/lammps/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed/AutoDiff/test.colvars.out
+++ b/lammps/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed/AutoDiff/test.colvars.out
@@ -1,10 +1,13 @@
-colvars: Creating proxy instance
 colvars: ----------------------------------------------------------------------
 colvars: Please cite Fiorin et al, Mol Phys 2013:
-colvars:  https://dx.doi.org/10.1080/00268976.2013.813594
-colvars: in any publication based on this calculation.
+colvars:   https://doi.org/10.1080/00268976.2013.813594
+colvars: as well as all other papers listed below for individual features used.
 colvars: This version was built with the C++11 standard or higher.
-colvars: Using LAMMPS interface, version "2020-04-07".
+colvars: Summary of compile-time features available in this build:
+colvars:   - SMP parallelism: enabled (num. threads = 2)
+colvars:   - Multiple replicas: available, but not (yet) enabled
+colvars:   - Lepton custom functions: available
+colvars:   - Tcl interpreter: not available
 colvars: ----------------------------------------------------------------------
 colvars: Reading new configuration from file "test.in":
 colvars: # units = "" [default]
@@ -56,25 +59,25 @@ colvars:     # forceNoPBC = off [default]
 colvars:     # scalable = on [default]
 colvars:       Initializing atom group "group1".
 colvars:       # name = "" [default]
-colvars:       # centerReference = on
-colvars:       # rotateReference = on
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = on
+colvars:       # rotateToReference = on
 colvars:       # atomsOfGroup = "" [default]
 colvars:       # indexGroup = "group1"
 colvars:       # psfSegID =  [default]
 colvars:       # atomsFile = "" [default]
 colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
-colvars:       # enableForces = on [default]
 colvars:       Within atom group "group1":
 colvars:       Initializing atom group "fittingGroup".
 colvars:       # name = "" [default]
-colvars:       # centerReference = off [default]
-colvars:       # rotateReference = off [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
 colvars:       # atomsOfGroup = "" [default]
 colvars:       # indexGroup = "heavy_atoms"
 colvars:       # psfSegID =  [default]
 colvars:       # atomsFile = "" [default]
 colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
-colvars:       # enableForces = on [default]
 colvars:       # enableFitGradients = on [default]
 colvars:       # printAtomIDs = off [default]
 colvars:       Atom group "fittingGroup" defined with 51 atoms requested.
@@ -88,25 +91,25 @@ colvars:       # printAtomIDs = off [default]
 colvars:       Atom group "group1" defined with 4 atoms requested.
 colvars:       Initializing atom group "group2".
 colvars:       # name = "" [default]
-colvars:       # centerReference = on
-colvars:       # rotateReference = on
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = on
+colvars:       # rotateToReference = on
 colvars:       # atomsOfGroup = "" [default]
 colvars:       # indexGroup = "group2"
 colvars:       # psfSegID =  [default]
 colvars:       # atomsFile = "" [default]
 colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
-colvars:       # enableForces = on [default]
 colvars:       Within atom group "group2":
 colvars:       Initializing atom group "fittingGroup".
 colvars:       # name = "" [default]
-colvars:       # centerReference = off [default]
-colvars:       # rotateReference = off [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
 colvars:       # atomsOfGroup = "" [default]
 colvars:       # indexGroup = "heavy_atoms"
 colvars:       # psfSegID =  [default]
 colvars:       # atomsFile = "" [default]
 colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
-colvars:       # enableForces = on [default]
 colvars:       # enableFitGradients = on [default]
 colvars:       # printAtomIDs = off [default]
 colvars:       Atom group "fittingGroup" defined with 51 atoms requested.
@@ -139,7 +142,7 @@ colvars: ----------------------------------------------------------------------
 colvars:   Initializing a new "harmonic" instance.
 colvars:   # name = "harmonic1" [default]
 colvars:   # colvars = { one }
-colvars:   # zeroStepData = off [default]
+colvars:   # stepZeroData = off [default]
 colvars:   # outputEnergy = off [default]
 colvars:   # outputFreq = 10 [default]
 colvars:   # timeStepFactor = 1 [default]
@@ -149,6 +152,7 @@ colvars:   # centers = { ( 1 , 0 , 0 ) }
 colvars:   # targetCenters = { ( 1 , 0 , 0 ) } [default]
 colvars:   # outputCenters = off [default]
 colvars:   # forceConstant = 0.001
+colvars:   # decoupling = off [default]
 colvars:   # targetForceConstant = -1 [default]
 colvars:   The force constant for colvar "one" will be rescaled to 0.004 according to the specified width (0.5).
 colvars: ----------------------------------------------------------------------
@@ -156,15 +160,14 @@ colvars: Collective variables biases initialized, 1 in total.
 colvars: ----------------------------------------------------------------------
 colvars: Collective variables module (re)initialized.
 colvars: ----------------------------------------------------------------------
-colvars: The restart output state file will be "rest.colvars.state".
-colvars: The final output state file will be "test.colvars.state".
-colvars: Opening trajectory file "test.colvars.traj".
+colvars: Current simulation parameters: initial step = 0, integration timestep = 1
+colvars: Updating atomic parameters (masses, charges, etc).
 colvars: Re-initialized atom group for variable "one":0/0. 4 atoms: total mass = 54.028, total charge = -0.72.
 colvars: Re-initialized atom group for variable "one":0/1. 4 atoms: total mass = 54.028, total charge = -0.4.
+colvars: The final output state file will be "test.colvars.state".
 colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
 colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
-colvars: Saving collective variables state to "rest.colvars.state".
+colvars: Saving collective variables state to "test.colvars.state".
 colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
-colvars: Saving collective variables state to "rest.colvars.state".
 colvars: Saving collective variables state to "test.colvars.state".
-colvars: Resetting the Collective Variables module.
+colvars: Saving collective variables state to "test.colvars.state".
diff --git a/lammps/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed/AutoDiff/test.colvars.state.stripped b/lammps/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed/AutoDiff/test.colvars.state.stripped
index 55a3a6bc3..2945bc222 100644
--- a/lammps/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed/AutoDiff/test.colvars.state.stripped
+++ b/lammps/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed/AutoDiff/test.colvars.state.stripped
@@ -5,7 +5,7 @@ configuration {
 
 colvar {
   name one
-  x ( -3.16885278756648e-01 , -2.24354842925334e-03 ,  9.48461220397422e-01 )
+  x (     -0.31688496290754 ,   -0.0022435415660267 ,      0.94846132594024 )
 }
 
 restraint {
diff --git a/lammps/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed/AutoDiff/test.colvars.traj b/lammps/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed/AutoDiff/test.colvars.traj
index d22a51fed..74b677502 100644
--- a/lammps/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed/AutoDiff/test.colvars.traj
+++ b/lammps/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed/AutoDiff/test.colvars.traj
@@ -1,22 +1,22 @@
 # step         one                                                                       fa_one                                                                    
-           0   ( -3.39806526338267e-01 ,  7.75672328741349e-03 ,  9.40463374035248e-01 ) (  2.67961305267653e-03 , -1.55134465748270e-05 , -1.88092674807050e-03 ) 
-           1   ( -3.39400767762992e-01 ,  6.96641838322646e-03 ,  9.40616068253568e-01 ) (  2.67880153552598e-03 , -1.39328367664529e-05 , -1.88123213650714e-03 ) 
-           2   ( -3.38846113715352e-01 ,  6.28041918887901e-03 ,  9.40820847746697e-01 ) (  2.67769222743070e-03 , -1.25608383777580e-05 , -1.88164169549339e-03 ) 
-           3   ( -3.38130601176349e-01 ,  5.70403971604277e-03 ,  9.41081909548281e-01 ) (  2.67626120235270e-03 , -1.14080794320855e-05 , -1.88216381909656e-03 ) 
-           4   ( -3.37247595289775e-01 ,  5.23682177162826e-03 ,  9.41401420845006e-01 ) (  2.67449519057955e-03 , -1.04736435432565e-05 , -1.88280284169001e-03 ) 
-           5   ( -3.36197075204435e-01 ,  4.87199562596542e-03 ,  9.41779055980013e-01 ) (  2.67239415040887e-03 , -9.74399125193083e-06 , -1.88355811196003e-03 ) 
-           6   ( -3.34986254460518e-01 ,  4.59628859673558e-03 ,  9.42211803923963e-01 ) (  2.66997250892104e-03 , -9.19257719347116e-06 , -1.88442360784793e-03 ) 
-           7   ( -3.33629600434512e-01 ,  4.39029400367674e-03 ,  9.42694019834893e-01 ) (  2.66725920086902e-03 , -8.78058800735348e-06 , -1.88538803966979e-03 ) 
-           8   ( -3.32148396065082e-01 ,  4.22953796650038e-03 ,  9.43217659927963e-01 ) (  2.66429679213016e-03 , -8.45907593300077e-06 , -1.88643531985593e-03 ) 
-           9   ( -3.30569995421052e-01 ,  4.08622583945091e-03 ,  9.43772631985964e-01 ) (  2.66113999084210e-03 , -8.17245167890183e-06 , -1.88754526397193e-03 ) 
-          10   ( -3.28926878576244e-01 ,  3.93146203291304e-03 ,  9.44347209534911e-01 ) (  2.65785375715249e-03 , -7.86292406582608e-06 , -1.88869441906982e-03 ) 
-          11   ( -3.27255543141647e-01 ,  3.73759711530038e-03 ,  9.44928483987476e-01 ) (  2.65451108628329e-03 , -7.47519423060077e-06 , -1.88985696797495e-03 ) 
-          12   ( -3.25595190785732e-01 ,  3.48029023868332e-03 ,  9.45502860554666e-01 ) (  2.65119038157146e-03 , -6.96058047736665e-06 , -1.89100572110933e-03 ) 
-          13   ( -3.23986158203984e-01 ,  3.13994943410309e-03 ,  9.46056610362072e-01 ) (  2.64797231640797e-03 , -6.27989886820618e-06 , -1.89211322072414e-03 ) 
-          14   ( -3.22468065560872e-01 ,  2.70233964471342e-03 ,  9.46576486108689e-01 ) (  2.64493613112174e-03 , -5.40467928942684e-06 , -1.89315297221738e-03 ) 
-          15   ( -3.21077745744901e-01 ,  2.15834764454486e-03 ,  9.47050380245327e-01 ) (  2.64215549148980e-03 , -4.31669528908973e-06 , -1.89410076049065e-03 ) 
-          16   ( -3.19847104732991e-01 ,  1.50308299020222e-03 ,  9.47467978527743e-01 ) (  2.63969420946598e-03 , -3.00616598040443e-06 , -1.89493595705549e-03 ) 
-          17   ( -3.18801101785595e-01 ,  7.34660956178514e-04 ,  9.47821353301122e-01 ) (  2.63760220357119e-03 , -1.46932191235703e-06 , -1.89564270660224e-03 ) 
-          18   ( -3.17956083756913e-01 , -1.46925162835371e-04 ,  9.48105430432167e-01 ) (  2.63591216751383e-03 ,  2.93850325670741e-07 , -1.89621086086433e-03 ) 
-          19   ( -3.17318659715970e-01 , -1.14046859994299e-03 ,  9.48318283872790e-01 ) (  2.63463731943194e-03 ,  2.28093719988598e-06 , -1.89663656774558e-03 ) 
-          20   ( -3.16885278756648e-01 , -2.24354842925334e-03 ,  9.48461220397422e-01 ) (  2.63377055751330e-03 ,  4.48709685850667e-06 , -1.89692244079484e-03 ) 
+           0   ( -3.39806526338268e-01 ,  7.75672328741356e-03 ,  9.40463374035248e-01 ) (  8.15530870605897e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+           1   ( -3.39400766620267e-01 ,  6.96641838972766e-03 ,  9.40616068665847e-01 ) (  8.15220403646792e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+           2   ( -3.38846109203022e-01 ,  6.28041922414825e-03 ,  9.40820849371623e-01 ) (  8.14796487369942e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+           3   ( -3.38130591132888e-01 ,  5.70403980782299e-03 ,  9.41081913156339e-01 ) (  8.14250444425201e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+           4   ( -3.37247577605629e-01 ,  5.23682194434203e-03 ,  9.41401427179213e-01 ) (  8.13577843358424e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+           5   ( -3.36197047874025e-01 ,  4.87199590719924e-03 ,  9.41779065734990e-01 ) (  8.12779457531989e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+           6   ( -3.34986215606826e-01 ,  4.59628901840625e-03 ,  9.42211817735628e-01 ) (  8.11861680070259e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+           7   ( -3.33629548327832e-01 ,  4.39029460277907e-03 ,  9.42694038273218e-01 ) (  8.10836448025633e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+           8   ( -3.32148329135195e-01 ,  4.22953878523764e-03 ,  9.43217683493244e-01 ) (  8.09720795287105e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+           9   ( -3.30569912262612e-01 ,  4.08622692462329e-03 ,  9.43772661108707e-01 ) (  8.08536164020953e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          10   ( -3.28926777947746e-01 ,  3.93146343456791e-03 ,  9.44347244579120e-01 ) (  8.07307570823680e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          11   ( -3.27255423958834e-01 ,  3.73759888481693e-03 ,  9.44928525256858e-01 ) (  8.06062671887748e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          12   ( -3.25595052110635e-01 ,  3.48029242661170e-03 ,  9.45502908301026e-01 ) (  8.04830710826777e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          13   ( -3.23985999230891e-01 ,  3.13995208813735e-03 ,  9.46056664795109e-01 ) (  8.03641324010812e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          14   ( -3.22467885600548e-01 ,  2.70234280816037e-03 ,  9.46576547406315e-01 ) (  8.02523191735401e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          15   ( -3.21077544208144e-01 ,  2.15835135551389e-03 ,  9.47050448563694e-01 ) (  8.01502583685384e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          16   ( -3.19846881114331e-01 ,  1.50308728155497e-03 ,  9.47468054010297e-01 ) (  8.00601901893948e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          17   ( -3.18800855647703e-01 ,  7.34665856107617e-04 ,  9.47821436086129e-01 ) (  7.99838342892665e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          18   ( -3.17955814716034e-01 , -1.46919629834831e-04 ,  9.48105520658373e-01 ) (  7.99222826899228e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          19   ( -3.17318367428595e-01 , -1.14046241197981e-03 ,  9.48318381683039e-01 ) (  7.98759304378998e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          20   ( -3.16884962907544e-01 , -2.24354156602667e-03 ,  9.48461325940244e-01 ) (  7.98444537125175e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
diff --git a/lammps/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed/AutoDiff/test.restart.colvars.out b/lammps/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed/AutoDiff/test.restart.colvars.out
index 9453adc29..878956725 100644
--- a/lammps/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed/AutoDiff/test.restart.colvars.out
+++ b/lammps/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed/AutoDiff/test.restart.colvars.out
@@ -1,10 +1,14 @@
-colvars: Creating proxy instance
 colvars: ----------------------------------------------------------------------
 colvars: Please cite Fiorin et al, Mol Phys 2013:
-colvars:  https://dx.doi.org/10.1080/00268976.2013.813594
-colvars: in any publication based on this calculation.
+colvars:   https://doi.org/10.1080/00268976.2013.813594
+colvars: as well as all other papers listed below for individual features used.
 colvars: This version was built with the C++11 standard or higher.
-colvars: Using LAMMPS interface, version "2020-04-07".
+colvars: Summary of compile-time features available in this build:
+colvars:   - SMP parallelism: enabled (num. threads = 2)
+colvars:   - Multiple replicas: available, but not (yet) enabled
+colvars:   - Lepton custom functions: available
+colvars:   - Tcl interpreter: not available
+colvars: Will read input state from file "test.colvars.state"
 colvars: ----------------------------------------------------------------------
 colvars: Reading new configuration from file "test.in":
 colvars: # units = "" [default]
@@ -56,25 +60,25 @@ colvars:     # forceNoPBC = off [default]
 colvars:     # scalable = on [default]
 colvars:       Initializing atom group "group1".
 colvars:       # name = "" [default]
-colvars:       # centerReference = on
-colvars:       # rotateReference = on
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = on
+colvars:       # rotateToReference = on
 colvars:       # atomsOfGroup = "" [default]
 colvars:       # indexGroup = "group1"
 colvars:       # psfSegID =  [default]
 colvars:       # atomsFile = "" [default]
 colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
-colvars:       # enableForces = on [default]
 colvars:       Within atom group "group1":
 colvars:       Initializing atom group "fittingGroup".
 colvars:       # name = "" [default]
-colvars:       # centerReference = off [default]
-colvars:       # rotateReference = off [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
 colvars:       # atomsOfGroup = "" [default]
 colvars:       # indexGroup = "heavy_atoms"
 colvars:       # psfSegID =  [default]
 colvars:       # atomsFile = "" [default]
 colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
-colvars:       # enableForces = on [default]
 colvars:       # enableFitGradients = on [default]
 colvars:       # printAtomIDs = off [default]
 colvars:       Atom group "fittingGroup" defined with 51 atoms requested.
@@ -88,25 +92,25 @@ colvars:       # printAtomIDs = off [default]
 colvars:       Atom group "group1" defined with 4 atoms requested.
 colvars:       Initializing atom group "group2".
 colvars:       # name = "" [default]
-colvars:       # centerReference = on
-colvars:       # rotateReference = on
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = on
+colvars:       # rotateToReference = on
 colvars:       # atomsOfGroup = "" [default]
 colvars:       # indexGroup = "group2"
 colvars:       # psfSegID =  [default]
 colvars:       # atomsFile = "" [default]
 colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
-colvars:       # enableForces = on [default]
 colvars:       Within atom group "group2":
 colvars:       Initializing atom group "fittingGroup".
 colvars:       # name = "" [default]
-colvars:       # centerReference = off [default]
-colvars:       # rotateReference = off [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
 colvars:       # atomsOfGroup = "" [default]
 colvars:       # indexGroup = "heavy_atoms"
 colvars:       # psfSegID =  [default]
 colvars:       # atomsFile = "" [default]
 colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
-colvars:       # enableForces = on [default]
 colvars:       # enableFitGradients = on [default]
 colvars:       # printAtomIDs = off [default]
 colvars:       Atom group "fittingGroup" defined with 51 atoms requested.
@@ -139,7 +143,7 @@ colvars: ----------------------------------------------------------------------
 colvars:   Initializing a new "harmonic" instance.
 colvars:   # name = "harmonic1" [default]
 colvars:   # colvars = { one }
-colvars:   # zeroStepData = off [default]
+colvars:   # stepZeroData = off [default]
 colvars:   # outputEnergy = off [default]
 colvars:   # outputFreq = 10 [default]
 colvars:   # timeStepFactor = 1 [default]
@@ -149,6 +153,7 @@ colvars:   # centers = { ( 1 , 0 , 0 ) }
 colvars:   # targetCenters = { ( 1 , 0 , 0 ) } [default]
 colvars:   # outputCenters = off [default]
 colvars:   # forceConstant = 0.001
+colvars:   # decoupling = off [default]
 colvars:   # targetForceConstant = -1 [default]
 colvars:   The force constant for colvar "one" will be rescaled to 0.004 according to the specified width (0.5).
 colvars: ----------------------------------------------------------------------
@@ -156,20 +161,19 @@ colvars: Collective variables biases initialized, 1 in total.
 colvars: ----------------------------------------------------------------------
 colvars: Collective variables module (re)initialized.
 colvars: ----------------------------------------------------------------------
+colvars: Current simulation parameters: initial step = 0, integration timestep = 1
+colvars: Updating atomic parameters (masses, charges, etc).
+colvars: Re-initialized atom group for variable "one":0/0. 4 atoms: total mass = 54.028, total charge = -0.72.
+colvars: Re-initialized atom group for variable "one":0/1. 4 atoms: total mass = 54.028, total charge = -0.4.
 colvars: ----------------------------------------------------------------------
-colvars: Restarting from file "test.colvars.state".
-colvars:   Restarting collective variable "one" from value: ( -0.316885 , -0.00224355 , 0.948461 )
-colvars:   Restarting harmonic bias "harmonic1" from step number 20.
+colvars: Loading state from text file "test.colvars.state".
+colvars:   Restarting collective variable "one" from value: ( -0.316885 , -0.00224354 , 0.948461 )
+colvars:   Restarted harmonic bias "harmonic1" with step number 20.
 colvars: ----------------------------------------------------------------------
-colvars: The restart output state file will be "rest.colvars.state".
 colvars: The final output state file will be "test.restart.colvars.state".
-colvars: Opening trajectory file "test.restart.colvars.traj".
-colvars: Re-initialized atom group for variable "one":0/0. 4 atoms: total mass = 54.028, total charge = -0.72.
-colvars: Re-initialized atom group for variable "one":0/1. 4 atoms: total mass = 54.028, total charge = -0.4.
 colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.colvars.traj".
 colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.colvars.traj".
-colvars: Saving collective variables state to "rest.colvars.state".
+colvars: Saving collective variables state to "test.restart.colvars.state".
 colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.colvars.traj".
-colvars: Saving collective variables state to "rest.colvars.state".
 colvars: Saving collective variables state to "test.restart.colvars.state".
-colvars: Resetting the Collective Variables module.
+colvars: Saving collective variables state to "test.restart.colvars.state".
diff --git a/lammps/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed/AutoDiff/test.restart.colvars.state.stripped b/lammps/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed/AutoDiff/test.restart.colvars.state.stripped
index bdd0fbc9d..76d04dc8a 100644
--- a/lammps/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed/AutoDiff/test.restart.colvars.state.stripped
+++ b/lammps/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed/AutoDiff/test.restart.colvars.state.stripped
@@ -5,7 +5,7 @@ configuration {
 
 colvar {
   name one
-  x ( -3.11217286070028e-01 , -2.42898443323087e-02 ,  9.50028317637700e-01 )
+  x (     -0.31121642234564 ,    -0.024289821938252 ,      0.95002860115503 )
 }
 
 restraint {
diff --git a/lammps/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed/AutoDiff/test.restart.colvars.traj b/lammps/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed/AutoDiff/test.restart.colvars.traj
index 34cee8369..5ad213446 100644
--- a/lammps/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed/AutoDiff/test.restart.colvars.traj
+++ b/lammps/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed/AutoDiff/test.restart.colvars.traj
@@ -1,22 +1,22 @@
 # step         one                                                                       fa_one                                                                    
-          20   ( -3.16885278925825e-01 , -2.24354838700285e-03 ,  9.48461220340999e-01 ) (  2.63377055785165e-03 ,  4.48709677400570e-06 , -1.89692244068200e-03 ) 
-          21   ( -3.16642580904388e-01 , -3.45190420481037e-03 ,  9.48538644608415e-01 ) (  2.63328516180878e-03 ,  6.90380840962073e-06 , -1.89707728921683e-03 ) 
-          22   ( -3.16568477880760e-01 , -4.75844630875750e-03 ,  9.48557724126995e-01 ) (  2.63313695576152e-03 ,  9.51689261751500e-06 , -1.89711544825399e-03 ) 
-          23   ( -3.16633815018747e-01 , -6.15228914859871e-03 ,  9.48527899708230e-01 ) (  2.63326763003749e-03 ,  1.23045782971974e-05 , -1.89705579941646e-03 ) 
-          24   ( -3.16804393259963e-01 , -7.61817772141619e-03 ,  9.48460299527287e-01 ) (  2.63360878651993e-03 ,  1.52363554428324e-05 , -1.89692059905457e-03 ) 
-          25   ( -3.17043129341642e-01 , -9.13654504718068e-03 ,  9.48367111240083e-01 ) (  2.63408625868328e-03 ,  1.82730900943614e-05 , -1.89673422248017e-03 ) 
-          26   ( -3.17312161322349e-01 , -1.06842583665067e-02 ,  9.48260955064637e-01 ) (  2.63462432264470e-03 ,  2.13685167330134e-05 , -1.89652191012927e-03 ) 
-          27   ( -3.17574755104900e-01 , -1.22359324410351e-02 ,  9.48154289594980e-01 ) (  2.63514951020980e-03 ,  2.44718648820701e-05 , -1.89630857918996e-03 ) 
-          28   ( -3.17796908059631e-01 , -1.37655526607991e-02 ,  9.48058877279086e-01 ) (  2.63559381611926e-03 ,  2.75311053215982e-05 , -1.89611775455817e-03 ) 
-          29   ( -3.17948580714119e-01 , -1.52480894734020e-02 ,  9.47985335218477e-01 ) (  2.63589716142824e-03 ,  3.04961789468039e-05 , -1.89597067043695e-03 ) 
-          30   ( -3.18004525582659e-01 , -1.66608199131603e-02 ,  9.47942792993738e-01 ) (  2.63600905116532e-03 ,  3.33216398263206e-05 , -1.89588558598748e-03 ) 
-          31   ( -3.17944718562200e-01 , -1.79841856656383e-02 ,  9.47938671541755e-01 ) (  2.63588943712440e-03 ,  3.59683713312766e-05 , -1.89587734308351e-03 ) 
-          32   ( -3.17754437600398e-01 , -1.92021681661018e-02 ,  9.47978583156273e-01 ) (  2.63550887520080e-03 ,  3.84043363322036e-05 , -1.89595716631255e-03 ) 
-          33   ( -3.17424060652760e-01 , -2.03022834115615e-02 ,  9.48066338927287e-01 ) (  2.63484812130552e-03 ,  4.06045668231230e-05 , -1.89613267785457e-03 ) 
-          34   ( -3.16948659679502e-01 , -2.12753545094435e-02 ,  9.48204042607847e-01 ) (  2.63389731935900e-03 ,  4.25507090188870e-05 , -1.89640808521569e-03 ) 
-          35   ( -3.16327460461086e-01 , -2.21152123684964e-02 ,  9.48392247511617e-01 ) (  2.63265492092217e-03 ,  4.42304247369928e-05 , -1.89678449502323e-03 ) 
-          36   ( -3.15563213187010e-01 , -2.28184431503146e-02 ,  9.48630158246767e-01 ) (  2.63112642637402e-03 ,  4.56368863006293e-05 , -1.89726031649353e-03 ) 
-          37   ( -3.14661518372926e-01 , -2.33842572810687e-02 ,  9.48915857896082e-01 ) (  2.62932303674585e-03 ,  4.67685145621374e-05 , -1.89783171579216e-03 ) 
-          38   ( -3.13630162181050e-01 , -2.38145070404455e-02 ,  9.49246538379103e-01 ) (  2.62726032436210e-03 ,  4.76290140808910e-05 , -1.89849307675821e-03 ) 
-          39   ( -3.12478542660331e-01 , -2.41138300420010e-02 ,  9.49618704311147e-01 ) (  2.62495708532066e-03 ,  4.82276600840020e-05 , -1.89923740862229e-03 ) 
-          40   ( -3.11217286070028e-01 , -2.42898443323087e-02 ,  9.50028317637700e-01 ) (  2.62243457214006e-03 ,  4.85796886646174e-05 , -1.90005663527540e-03 ) 
+          20   ( -3.16884963116418e-01 , -2.24354151471246e-03 ,  9.48461325870580e-01 ) (  7.98444537276798e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          21   ( -3.16642241216156e-01 , -3.45189664224964e-03 ,  9.48538758031100e-01 ) (  7.98268392261178e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          22   ( -3.16568114024693e-01 , -4.75843803665255e-03 ,  9.48557845600520e-01 ) (  7.98214617047712e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          23   ( -3.16633426728319e-01 , -6.15228014364848e-03 ,  9.48528029384117e-01 ) (  7.98261997357673e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          24   ( -3.16803980244611e-01 , -7.61816796400662e-03 ,  9.48460437560811e-01 ) (  7.98385756596354e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          25   ( -3.17042691302644e-01 , -9.13653451792581e-03 ,  9.48367257779695e-01 ) (  7.98559053998928e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          26   ( -3.17311697949499e-01 , -1.06842470469969e-02 ,  9.48261110248356e-01 ) (  7.98754458201478e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          27   ( -3.17574266073838e-01 , -1.22359203148490e-02 ,  9.48154453547370e-01 ) (  7.98945301173086e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          28   ( -3.17796393029335e-01 , -1.37655397145225e-02 ,  9.48059050109176e-01 ) (  7.99106839499326e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          29   ( -3.17948039324536e-01 , -1.52480756973849e-02 ,  9.47985517018699e-01 ) (  7.99217168926526e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          30   ( -3.18003957452058e-01 , -1.66608053017503e-02 ,  9.47942983840024e-01 ) (  7.99257861491880e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          31   ( -3.17944123283929e-01 , -1.79841702169020e-02 ,  9.47938871494794e-01 ) (  7.99214319352307e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          32   ( -3.17753814739109e-01 , -1.92021518812537e-02 ,  9.47978792263768e-01 ) (  7.99075868764749e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          33   ( -3.17423409740323e-01 , -2.03022662945123e-02 ,  9.48066557226935e-01 ) (  7.98835639958574e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          34   ( -3.16947980211030e-01 , -2.12753365669340e-02 ,  9.48204270130710e-01 ) (  7.98490285168920e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          35   ( -3.16326751891462e-01 , -2.21151936111177e-02 ,  9.48392484285562e-01 ) (  7.98039584965398e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          36   ( -3.15562474928861e-01 , -2.28184235943545e-02 ,  9.48630404299504e-01 ) (  7.97485977305383e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          37   ( -3.14660749795829e-01 , -2.33842369509909e-02 ,  9.48916113257725e-01 ) (  7.96834045019333e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          38   ( -3.13629362612316e-01 , -2.38144859712725e-02 ,  9.49246803084064e-01 ) (  7.96090004975013e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          39   ( -3.12477711387554e-01 , -2.41138082808482e-02 ,  9.49618978399332e-01 ) (  7.95261261562472e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          40   ( -3.11216422345641e-01 , -2.42898219382525e-02 ,  9.50028601155032e-01 ) (  7.94356098227882e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
diff --git a/lammps/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed/lammps-version.txt b/lammps/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed/lammps-version.txt
index 308cf25eb..8b1378917 100644
--- a/lammps/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed/lammps-version.txt
+++ b/lammps/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed/lammps-version.txt
@@ -1 +1 @@
-LAMMPS (19 Mar 2020)
+
diff --git a/lammps/tests/library/000_distancedir_harmonic-ddir-fixed/AutoDiff/test.colvars.out b/lammps/tests/library/000_distancedir_harmonic-ddir-fixed/AutoDiff/test.colvars.out
index 9021512b3..d3f1df421 100644
--- a/lammps/tests/library/000_distancedir_harmonic-ddir-fixed/AutoDiff/test.colvars.out
+++ b/lammps/tests/library/000_distancedir_harmonic-ddir-fixed/AutoDiff/test.colvars.out
@@ -1,42 +1,46 @@
-colvars: Creating proxy instance
 colvars: ----------------------------------------------------------------------
 colvars: Please cite Fiorin et al, Mol Phys 2013:
-colvars:  https://dx.doi.org/10.1080/00268976.2013.813594
-colvars: in any publication based on this calculation.
+colvars:   https://doi.org/10.1080/00268976.2013.813594
+colvars: as well as all other papers listed below for individual features used.
 colvars: This version was built with the C++11 standard or higher.
-colvars: Using LAMMPS interface, version "2019-08-17".
+colvars: Summary of compile-time features available in this build:
+colvars:   - SMP parallelism: enabled (num. threads = 2)
+colvars:   - Multiple replicas: available, but not (yet) enabled
+colvars:   - Lepton custom functions: available
+colvars:   - Tcl interpreter: not available
 colvars: ----------------------------------------------------------------------
 colvars: Reading new configuration from file "test.in":
+colvars: # units = "" [default]
 colvars: # indexFile = "index.ndx"
-colvars: The following index groups were read from the index file "index.ndx":
-colvars:   Protein (104 atoms).
-colvars:   Protein_noH (51 atoms).
-colvars:   Protein_Backbone (40 atoms).
-colvars:   Protein_C-alpha (10 atoms).
-colvars:   RMSD_atoms (10 atoms).
-colvars:   Protein_C-alpha_1_2 (2 atoms).
-colvars:   Protein_C-alpha_9_10 (2 atoms).
-colvars:   Protein_C-alpha_1 (1 atoms).
-colvars:   group1 (4 atoms).
-colvars:   Protein_C-alpha_2 (1 atoms).
-colvars:   group2 (4 atoms).
-colvars:   Protein_C-alpha_3 (1 atoms).
-colvars:   group3 (4 atoms).
-colvars:   Protein_C-alpha_4 (1 atoms).
-colvars:   group4 (4 atoms).
-colvars:   Protein_C-alpha_5 (1 atoms).
-colvars:   group5 (4 atoms).
-colvars:   Protein_C-alpha_6 (1 atoms).
-colvars:   group6 (4 atoms).
-colvars:   Protein_C-alpha_7 (1 atoms).
-colvars:   group7 (4 atoms).
-colvars:   Protein_C-alpha_8 (1 atoms).
-colvars:   group8 (4 atoms).
-colvars:   Protein_C-alpha_9 (1 atoms).
-colvars:   group9 (4 atoms).
-colvars:   Protein_C-alpha_10 (1 atoms).
-colvars:   group10 (4 atoms).
-colvars:   heavy_atoms (51 atoms).
+colvars: The following index groups are currently defined:
+colvars:   Protein (104 atoms)
+colvars:   Protein_noH (51 atoms)
+colvars:   Protein_Backbone (40 atoms)
+colvars:   Protein_C-alpha (10 atoms)
+colvars:   RMSD_atoms (10 atoms)
+colvars:   Protein_C-alpha_1_2 (2 atoms)
+colvars:   Protein_C-alpha_9_10 (2 atoms)
+colvars:   Protein_C-alpha_1 (1 atoms)
+colvars:   group1 (4 atoms)
+colvars:   Protein_C-alpha_2 (1 atoms)
+colvars:   group2 (4 atoms)
+colvars:   Protein_C-alpha_3 (1 atoms)
+colvars:   group3 (4 atoms)
+colvars:   Protein_C-alpha_4 (1 atoms)
+colvars:   group4 (4 atoms)
+colvars:   Protein_C-alpha_5 (1 atoms)
+colvars:   group5 (4 atoms)
+colvars:   Protein_C-alpha_6 (1 atoms)
+colvars:   group6 (4 atoms)
+colvars:   Protein_C-alpha_7 (1 atoms)
+colvars:   group7 (4 atoms)
+colvars:   Protein_C-alpha_8 (1 atoms)
+colvars:   group8 (4 atoms)
+colvars:   Protein_C-alpha_9 (1 atoms)
+colvars:   group9 (4 atoms)
+colvars:   Protein_C-alpha_10 (1 atoms)
+colvars:   group10 (4 atoms)
+colvars:   heavy_atoms (51 atoms)
 colvars: # smp = on [default]
 colvars: # colvarsTrajFrequency = 1
 colvars: # colvarsRestartFrequency = 10
@@ -55,27 +59,27 @@ colvars:     # forceNoPBC = off [default]
 colvars:     # scalable = on [default]
 colvars:       Initializing atom group "group1".
 colvars:       # name = "" [default]
-colvars:       # centerReference = off [default]
-colvars:       # rotateReference = off [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
 colvars:       # atomsOfGroup = "" [default]
 colvars:       # indexGroup = "group1"
 colvars:       # psfSegID =  [default]
 colvars:       # atomsFile = "" [default]
 colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
-colvars:       # enableForces = on [default]
 colvars:       # enableFitGradients = on [default]
 colvars:       # printAtomIDs = off [default]
 colvars:       Atom group "group1" defined with 4 atoms requested.
 colvars:       Initializing atom group "group2".
 colvars:       # name = "" [default]
-colvars:       # centerReference = off [default]
-colvars:       # rotateReference = off [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
 colvars:       # atomsOfGroup = "" [default]
 colvars:       # indexGroup = "group2"
 colvars:       # psfSegID =  [default]
 colvars:       # atomsFile = "" [default]
 colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
-colvars:       # enableForces = on [default]
 colvars:       # enableFitGradients = on [default]
 colvars:       # printAtomIDs = off [default]
 colvars:       Atom group "group2" defined with 4 atoms requested.
@@ -84,6 +88,8 @@ colvars:     # oneSiteTotalForce = off [default]
 colvars:   All components initialized.
 colvars:   # timeStepFactor = 1 [default]
 colvars:   # width = 0.5
+colvars:   # hardLowerBoundary = off [default]
+colvars:   # hardUpperBoundary = off [default]
 colvars:   # expandBoundaries = off [default]
 colvars:   # extendedLagrangian = off [default]
 colvars:   # outputValue = on [default]
@@ -99,7 +105,9 @@ colvars: ----------------------------------------------------------------------
 colvars:   Initializing a new "harmonic" instance.
 colvars:   # name = "harmonic1" [default]
 colvars:   # colvars = { one }
+colvars:   # stepZeroData = off [default]
 colvars:   # outputEnergy = off [default]
+colvars:   # outputFreq = 10 [default]
 colvars:   # timeStepFactor = 1 [default]
 colvars:   # writeTISamples = off [default]
 colvars:   # writeTIPMF = off [default]
@@ -107,6 +115,7 @@ colvars:   # centers = { ( 1 , 0 , 0 ) }
 colvars:   # targetCenters = { ( 1 , 0 , 0 ) } [default]
 colvars:   # outputCenters = off [default]
 colvars:   # forceConstant = 0.001
+colvars:   # decoupling = off [default]
 colvars:   # targetForceConstant = -1 [default]
 colvars:   The force constant for colvar "one" will be rescaled to 0.004 according to the specified width (0.5).
 colvars: ----------------------------------------------------------------------
@@ -114,14 +123,14 @@ colvars: Collective variables biases initialized, 1 in total.
 colvars: ----------------------------------------------------------------------
 colvars: Collective variables module (re)initialized.
 colvars: ----------------------------------------------------------------------
-colvars: The restart output state file will be "rest.colvars.state".
-colvars: The final output state file will be "test.colvars.state".
-colvars: Writing to colvar trajectory file "test.colvars.traj".
+colvars: Current simulation parameters: initial step = 0, integration timestep = 1
+colvars: Updating atomic parameters (masses, charges, etc).
 colvars: Re-initialized atom group for variable "one":0/0. 4 atoms: total mass = 54.028, total charge = -0.72.
 colvars: Re-initialized atom group for variable "one":0/1. 4 atoms: total mass = 54.028, total charge = -0.4.
+colvars: The final output state file will be "test.colvars.state".
 colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
-colvars: Saving collective variables state to "rest.colvars.state".
 colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
-colvars: Saving collective variables state to "rest.colvars.state".
 colvars: Saving collective variables state to "test.colvars.state".
-colvars: Resetting the Collective Variables module.
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
+colvars: Saving collective variables state to "test.colvars.state".
+colvars: Saving collective variables state to "test.colvars.state".
diff --git a/lammps/tests/library/000_distancedir_harmonic-ddir-fixed/AutoDiff/test.colvars.state.stripped b/lammps/tests/library/000_distancedir_harmonic-ddir-fixed/AutoDiff/test.colvars.state.stripped
index 77d14316a..85310fc06 100644
--- a/lammps/tests/library/000_distancedir_harmonic-ddir-fixed/AutoDiff/test.colvars.state.stripped
+++ b/lammps/tests/library/000_distancedir_harmonic-ddir-fixed/AutoDiff/test.colvars.state.stripped
@@ -5,7 +5,7 @@ configuration {
 
 colvar {
   name one
-  x ( -3.10520638330221e-01 ,  2.11605941369892e-01 ,  9.26714550845056e-01 )
+  x (     -0.31052032419257 ,      0.21160597222382 ,      0.92671464906008 )
 }
 
 restraint {
diff --git a/lammps/tests/library/000_distancedir_harmonic-ddir-fixed/AutoDiff/test.colvars.traj b/lammps/tests/library/000_distancedir_harmonic-ddir-fixed/AutoDiff/test.colvars.traj
index 7cf5772c5..9d3d7ff05 100644
--- a/lammps/tests/library/000_distancedir_harmonic-ddir-fixed/AutoDiff/test.colvars.traj
+++ b/lammps/tests/library/000_distancedir_harmonic-ddir-fixed/AutoDiff/test.colvars.traj
@@ -1,22 +1,22 @@
 # step         one                                                                       fa_one                                                                    
-           0   ( -3.31000065675602e-01 ,  2.15045616532170e-01 ,  9.18800489406186e-01 ) (  2.66200013135120e-03 , -4.30091233064339e-04 , -1.83760097881237e-03 ) 
-           1   ( -3.30747382610336e-01 ,  2.14639350848341e-01 ,  9.18986462339797e-01 ) (  2.66149476522067e-03 , -4.29278701696682e-04 , -1.83797292467959e-03 ) 
-           2   ( -3.30329177496789e-01 ,  2.14346254178871e-01 ,  9.19205264243946e-01 ) (  2.66065835499358e-03 , -4.28692508357742e-04 , -1.83841052848789e-03 ) 
-           3   ( -3.29734600584801e-01 ,  2.14163956103125e-01 ,  9.19461197160294e-01 ) (  2.65946920116960e-03 , -4.28327912206250e-04 , -1.83892239432059e-03 ) 
-           4   ( -3.28958780020461e-01 ,  2.14084704168534e-01 ,  9.19757500914519e-01 ) (  2.65791756004092e-03 , -4.28169408337068e-04 , -1.83951500182904e-03 ) 
-           5   ( -3.28004092876476e-01 ,  2.14095348550897e-01 ,  9.20095917165787e-01 ) (  2.65600818575295e-03 , -4.28190697101795e-04 , -1.84019183433157e-03 ) 
-           6   ( -3.26880768658106e-01 ,  2.14177647238567e-01 ,  9.20476451901317e-01 ) (  2.65376153731621e-03 , -4.28355294477135e-04 , -1.84095290380263e-03 ) 
-           7   ( -3.25606842414968e-01 ,  2.14309070278038e-01 ,  9.20897283397620e-01 ) (  2.65121368482994e-03 , -4.28618140556076e-04 , -1.84179456679524e-03 ) 
-           8   ( -3.24207551977149e-01 ,  2.14464183894695e-01 ,  9.21354750933302e-01 ) (  2.64841510395430e-03 , -4.28928367789389e-04 , -1.84270950186660e-03 ) 
-           9   ( -3.22714302509381e-01 ,  2.14616523779881e-01 ,  9.21843385112961e-01 ) (  2.64542860501876e-03 , -4.29233047559763e-04 , -1.84368677022592e-03 ) 
-          10   ( -3.21163317452701e-01 ,  2.14740685941281e-01 ,  9.22355984056180e-01 ) (  2.64232663490540e-03 , -4.29481371882561e-04 , -1.84471196811236e-03 ) 
-          11   ( -3.19594073699230e-01 ,  2.14814254599580e-01 ,  9.22883776039626e-01 ) (  2.63918814739846e-03 , -4.29628509199160e-04 , -1.84576755207925e-03 ) 
-          12   ( -3.18047594360918e-01 ,  2.14819200941604e-01 ,  9.23416719920126e-01 ) (  2.63609518872184e-03 , -4.29638401883208e-04 , -1.84683343984025e-03 ) 
-          13   ( -3.16564652603684e-01 ,  2.14742518434378e-01 ,  9.23943976385132e-01 ) (  2.63312930520737e-03 , -4.29485036868756e-04 , -1.84788795277026e-03 ) 
-          14   ( -3.15183932269799e-01 ,  2.14576058648336e-01 ,  9.24454543984664e-01 ) (  2.63036786453960e-03 , -4.29152117296673e-04 , -1.84890908796933e-03 ) 
-          15   ( -3.13940202629985e-01 ,  2.14315723502614e-01 ,  9.24938008642847e-01 ) (  2.62788040525997e-03 , -4.28631447005229e-04 , -1.84987601728569e-03 ) 
-          16   ( -3.12862580359467e-01 ,  2.13960296945979e-01 ,  9.25385323603959e-01 ) (  2.62572516071893e-03 , -4.27920593891957e-04 , -1.85077064720792e-03 ) 
-          17   ( -3.11972978093664e-01 ,  2.13510244195151e-01 ,  9.25789520659581e-01 ) (  2.62394595618733e-03 , -4.27020488390303e-04 , -1.85157904131916e-03 ) 
-          18   ( -3.11284865571467e-01 ,  2.12966776120400e-01 ,  9.26146254505754e-01 ) (  2.62256973114294e-03 , -4.25933552240800e-04 , -1.85229250901151e-03 ) 
-          19   ( -3.10802483758509e-01 ,  2.12331386792386e-01 ,  9.26454099387748e-01 ) (  2.62160496751702e-03 , -4.24662773584772e-04 , -1.85290819877550e-03 ) 
-          20   ( -3.10520638330221e-01 ,  2.11605941369892e-01 ,  9.26714550845056e-01 ) (  2.62104127666044e-03 , -4.23211882739785e-04 , -1.85342910169011e-03 ) 
+           0   ( -3.31000065675602e-01 ,  2.15045616532170e-01 ,  9.18800489406186e-01 ) (  8.08858570912923e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+           1   ( -3.30747381484093e-01 ,  2.14639350938294e-01 ,  9.18986462724127e-01 ) (  8.08669140968446e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+           2   ( -3.30329173047114e-01 ,  2.14346254546632e-01 ,  9.19205265757241e-01 ) (  8.08355866805573e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+           3   ( -3.29734590676862e-01 ,  2.14163956938463e-01 ,  9.19461200518881e-01 ) (  8.07910997218256e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+           4   ( -3.28958762569193e-01 ,  2.14084705652207e-01 ,  9.19757506810764e-01 ) (  8.07331441451370e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+           5   ( -3.28004065897143e-01 ,  2.14095350858156e-01 ,  9.20095926246751e-01 ) (  8.06619697839623e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+           6   ( -3.26880730290351e-01 ,  2.14177650538226e-01 ,  9.20476464758753e-01 ) (  8.05784243783097e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+           7   ( -3.25606790941200e-01 ,  2.14309074731833e-01 ,  9.20897300561012e-01 ) (  8.04839404216760e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+           8   ( -3.24207485834516e-01 ,  2.14464189656850e-01 ,  9.21354772866398e-01 ) (  8.03804781765546e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+           9   ( -3.22714220295138e-01 ,  2.14616530996790e-01 ,  9.21843412213921e-01 ) (  8.02704358759226e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          10   ( -3.21163217923310e-01 ,  2.14740694751249e-01 ,  9.22356016661080e-01 ) (  8.01565380093457e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          11   ( -3.19593955764015e-01 ,  2.14814265132655e-01 ,  9.22883814428786e-01 ) (  8.00417108431192e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          12   ( -3.18047457071411e-01 ,  2.14819213319611e-01 ,  9.23416764326462e-01 ) (  7.99289520492016e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          13   ( -3.16564495139913e-01 ,  2.14742532771301e-01 ,  9.23944027003681e-01 ) (  7.98211991977728e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          14   ( -3.15183753924788e-01 ,  2.14576075051174e-01 ,  9.24454600982391e-01 ) (  7.97212005497982e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          15   ( -3.13940002793540e-01 ,  2.14315742072741e-01 ,  9.24938072167971e-01 ) (  7.96313916677836e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          16   ( -3.12862358502079e-01 ,  2.13960317780900e-01 ,  9.25385393794182e-01 ) (  7.95537818105562e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          17   ( -3.11972733751106e-01 ,  2.13510267390426e-01 ,  9.25789597648802e-01 ) (  7.94898554465525e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          18   ( -3.11284598330463e-01 ,  2.12966801771410e-01 ,  9.26146338429030e-01 ) (  7.94404958673316e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          19   ( -3.10802193243697e-01 ,  2.12331414995671e-01 ,  9.26454190384416e-01 ) (  7.94059389853281e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          20   ( -3.10520324192575e-01 ,  2.11605972223816e-01 ,  9.26714649060082e-01 ) (  7.93857648476372e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
diff --git a/lammps/tests/library/000_distancedir_harmonic-ddir-fixed/AutoDiff/test.restart.colvars.out b/lammps/tests/library/000_distancedir_harmonic-ddir-fixed/AutoDiff/test.restart.colvars.out
index 0435583fe..9bf705e75 100644
--- a/lammps/tests/library/000_distancedir_harmonic-ddir-fixed/AutoDiff/test.restart.colvars.out
+++ b/lammps/tests/library/000_distancedir_harmonic-ddir-fixed/AutoDiff/test.restart.colvars.out
@@ -1,42 +1,47 @@
-colvars: Creating proxy instance
 colvars: ----------------------------------------------------------------------
 colvars: Please cite Fiorin et al, Mol Phys 2013:
-colvars:  https://dx.doi.org/10.1080/00268976.2013.813594
-colvars: in any publication based on this calculation.
+colvars:   https://doi.org/10.1080/00268976.2013.813594
+colvars: as well as all other papers listed below for individual features used.
 colvars: This version was built with the C++11 standard or higher.
-colvars: Using LAMMPS interface, version "2019-08-17".
+colvars: Summary of compile-time features available in this build:
+colvars:   - SMP parallelism: enabled (num. threads = 2)
+colvars:   - Multiple replicas: available, but not (yet) enabled
+colvars:   - Lepton custom functions: available
+colvars:   - Tcl interpreter: not available
+colvars: Will read input state from file "test.colvars.state"
 colvars: ----------------------------------------------------------------------
 colvars: Reading new configuration from file "test.in":
+colvars: # units = "" [default]
 colvars: # indexFile = "index.ndx"
-colvars: The following index groups were read from the index file "index.ndx":
-colvars:   Protein (104 atoms).
-colvars:   Protein_noH (51 atoms).
-colvars:   Protein_Backbone (40 atoms).
-colvars:   Protein_C-alpha (10 atoms).
-colvars:   RMSD_atoms (10 atoms).
-colvars:   Protein_C-alpha_1_2 (2 atoms).
-colvars:   Protein_C-alpha_9_10 (2 atoms).
-colvars:   Protein_C-alpha_1 (1 atoms).
-colvars:   group1 (4 atoms).
-colvars:   Protein_C-alpha_2 (1 atoms).
-colvars:   group2 (4 atoms).
-colvars:   Protein_C-alpha_3 (1 atoms).
-colvars:   group3 (4 atoms).
-colvars:   Protein_C-alpha_4 (1 atoms).
-colvars:   group4 (4 atoms).
-colvars:   Protein_C-alpha_5 (1 atoms).
-colvars:   group5 (4 atoms).
-colvars:   Protein_C-alpha_6 (1 atoms).
-colvars:   group6 (4 atoms).
-colvars:   Protein_C-alpha_7 (1 atoms).
-colvars:   group7 (4 atoms).
-colvars:   Protein_C-alpha_8 (1 atoms).
-colvars:   group8 (4 atoms).
-colvars:   Protein_C-alpha_9 (1 atoms).
-colvars:   group9 (4 atoms).
-colvars:   Protein_C-alpha_10 (1 atoms).
-colvars:   group10 (4 atoms).
-colvars:   heavy_atoms (51 atoms).
+colvars: The following index groups are currently defined:
+colvars:   Protein (104 atoms)
+colvars:   Protein_noH (51 atoms)
+colvars:   Protein_Backbone (40 atoms)
+colvars:   Protein_C-alpha (10 atoms)
+colvars:   RMSD_atoms (10 atoms)
+colvars:   Protein_C-alpha_1_2 (2 atoms)
+colvars:   Protein_C-alpha_9_10 (2 atoms)
+colvars:   Protein_C-alpha_1 (1 atoms)
+colvars:   group1 (4 atoms)
+colvars:   Protein_C-alpha_2 (1 atoms)
+colvars:   group2 (4 atoms)
+colvars:   Protein_C-alpha_3 (1 atoms)
+colvars:   group3 (4 atoms)
+colvars:   Protein_C-alpha_4 (1 atoms)
+colvars:   group4 (4 atoms)
+colvars:   Protein_C-alpha_5 (1 atoms)
+colvars:   group5 (4 atoms)
+colvars:   Protein_C-alpha_6 (1 atoms)
+colvars:   group6 (4 atoms)
+colvars:   Protein_C-alpha_7 (1 atoms)
+colvars:   group7 (4 atoms)
+colvars:   Protein_C-alpha_8 (1 atoms)
+colvars:   group8 (4 atoms)
+colvars:   Protein_C-alpha_9 (1 atoms)
+colvars:   group9 (4 atoms)
+colvars:   Protein_C-alpha_10 (1 atoms)
+colvars:   group10 (4 atoms)
+colvars:   heavy_atoms (51 atoms)
 colvars: # smp = on [default]
 colvars: # colvarsTrajFrequency = 1
 colvars: # colvarsRestartFrequency = 10
@@ -55,27 +60,27 @@ colvars:     # forceNoPBC = off [default]
 colvars:     # scalable = on [default]
 colvars:       Initializing atom group "group1".
 colvars:       # name = "" [default]
-colvars:       # centerReference = off [default]
-colvars:       # rotateReference = off [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
 colvars:       # atomsOfGroup = "" [default]
 colvars:       # indexGroup = "group1"
 colvars:       # psfSegID =  [default]
 colvars:       # atomsFile = "" [default]
 colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
-colvars:       # enableForces = on [default]
 colvars:       # enableFitGradients = on [default]
 colvars:       # printAtomIDs = off [default]
 colvars:       Atom group "group1" defined with 4 atoms requested.
 colvars:       Initializing atom group "group2".
 colvars:       # name = "" [default]
-colvars:       # centerReference = off [default]
-colvars:       # rotateReference = off [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
 colvars:       # atomsOfGroup = "" [default]
 colvars:       # indexGroup = "group2"
 colvars:       # psfSegID =  [default]
 colvars:       # atomsFile = "" [default]
 colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
-colvars:       # enableForces = on [default]
 colvars:       # enableFitGradients = on [default]
 colvars:       # printAtomIDs = off [default]
 colvars:       Atom group "group2" defined with 4 atoms requested.
@@ -84,6 +89,8 @@ colvars:     # oneSiteTotalForce = off [default]
 colvars:   All components initialized.
 colvars:   # timeStepFactor = 1 [default]
 colvars:   # width = 0.5
+colvars:   # hardLowerBoundary = off [default]
+colvars:   # hardUpperBoundary = off [default]
 colvars:   # expandBoundaries = off [default]
 colvars:   # extendedLagrangian = off [default]
 colvars:   # outputValue = on [default]
@@ -99,7 +106,9 @@ colvars: ----------------------------------------------------------------------
 colvars:   Initializing a new "harmonic" instance.
 colvars:   # name = "harmonic1" [default]
 colvars:   # colvars = { one }
+colvars:   # stepZeroData = off [default]
 colvars:   # outputEnergy = off [default]
+colvars:   # outputFreq = 10 [default]
 colvars:   # timeStepFactor = 1 [default]
 colvars:   # writeTISamples = off [default]
 colvars:   # writeTIPMF = off [default]
@@ -107,6 +116,7 @@ colvars:   # centers = { ( 1 , 0 , 0 ) }
 colvars:   # targetCenters = { ( 1 , 0 , 0 ) } [default]
 colvars:   # outputCenters = off [default]
 colvars:   # forceConstant = 0.001
+colvars:   # decoupling = off [default]
 colvars:   # targetForceConstant = -1 [default]
 colvars:   The force constant for colvar "one" will be rescaled to 0.004 according to the specified width (0.5).
 colvars: ----------------------------------------------------------------------
@@ -114,18 +124,19 @@ colvars: Collective variables biases initialized, 1 in total.
 colvars: ----------------------------------------------------------------------
 colvars: Collective variables module (re)initialized.
 colvars: ----------------------------------------------------------------------
+colvars: Current simulation parameters: initial step = 0, integration timestep = 1
+colvars: Updating atomic parameters (masses, charges, etc).
+colvars: Re-initialized atom group for variable "one":0/0. 4 atoms: total mass = 54.028, total charge = -0.72.
+colvars: Re-initialized atom group for variable "one":0/1. 4 atoms: total mass = 54.028, total charge = -0.4.
 colvars: ----------------------------------------------------------------------
-colvars: Restarting from file "test.colvars.state".
-colvars:   Restarting collective variable "one" from value: ( -0.310521 , 0.211606 , 0.926715 )
+colvars: Loading state from text file "test.colvars.state".
+colvars:   Restarting collective variable "one" from value: ( -0.31052 , 0.211606 , 0.926715 )
+colvars:   Restarted harmonic bias "harmonic1" with step number 20.
 colvars: ----------------------------------------------------------------------
-colvars: The restart output state file will be "rest.colvars.state".
 colvars: The final output state file will be "test.restart.colvars.state".
-colvars: Writing to colvar trajectory file "test.restart.colvars.traj".
-colvars: Re-initialized atom group for variable "one":0/0. 4 atoms: total mass = 54.028, total charge = -0.72.
-colvars: Re-initialized atom group for variable "one":0/1. 4 atoms: total mass = 54.028, total charge = -0.4.
 colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.colvars.traj".
-colvars: Saving collective variables state to "rest.colvars.state".
 colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.colvars.traj".
-colvars: Saving collective variables state to "rest.colvars.state".
 colvars: Saving collective variables state to "test.restart.colvars.state".
-colvars: Resetting the Collective Variables module.
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.colvars.traj".
+colvars: Saving collective variables state to "test.restart.colvars.state".
+colvars: Saving collective variables state to "test.restart.colvars.state".
diff --git a/lammps/tests/library/000_distancedir_harmonic-ddir-fixed/AutoDiff/test.restart.colvars.state.stripped b/lammps/tests/library/000_distancedir_harmonic-ddir-fixed/AutoDiff/test.restart.colvars.state.stripped
index 96617ed46..b328cf6a2 100644
--- a/lammps/tests/library/000_distancedir_harmonic-ddir-fixed/AutoDiff/test.restart.colvars.state.stripped
+++ b/lammps/tests/library/000_distancedir_harmonic-ddir-fixed/AutoDiff/test.restart.colvars.state.stripped
@@ -5,7 +5,7 @@ configuration {
 
 colvar {
   name one
-  x ( -3.08081780755740e-01 ,  1.95871163616261e-01 ,  9.30978036062068e-01 )
+  x (     -0.30808091021275 ,      0.19587126091261 ,      0.93097830367361 )
 }
 
 restraint {
diff --git a/lammps/tests/library/000_distancedir_harmonic-ddir-fixed/AutoDiff/test.restart.colvars.traj b/lammps/tests/library/000_distancedir_harmonic-ddir-fixed/AutoDiff/test.restart.colvars.traj
index f7de85949..73fcad266 100644
--- a/lammps/tests/library/000_distancedir_harmonic-ddir-fixed/AutoDiff/test.restart.colvars.traj
+++ b/lammps/tests/library/000_distancedir_harmonic-ddir-fixed/AutoDiff/test.restart.colvars.traj
@@ -1,22 +1,22 @@
 # step         one                                                                       fa_one                                                                    
-          20   ( -3.10520638498220e-01 ,  2.11605941407779e-01 ,  9.26714550780112e-01 ) (  2.62104127699644e-03 , -4.23211882815559e-04 , -1.85342910156022e-03 ) 
-          21   ( -3.10425143807960e-01 ,  2.10793243179139e-01 ,  9.26931733582267e-01 ) (  2.62085028761592e-03 , -4.21586486358278e-04 , -1.85386346716453e-03 ) 
-          22   ( -3.10493900986171e-01 ,  2.09897877002036e-01 ,  9.27111869560749e-01 ) (  2.62098780197234e-03 , -4.19795754004073e-04 , -1.85422373912150e-03 ) 
-          23   ( -3.10698494668286e-01 ,  2.08927049839855e-01 ,  9.27262602101516e-01 ) (  2.62139698933657e-03 , -4.17854099679711e-04 , -1.85452520420303e-03 ) 
-          24   ( -3.11006118352854e-01 ,  2.07891155834252e-01 ,  9.27392291143823e-01 ) (  2.62201223670571e-03 , -4.15782311668505e-04 , -1.85478458228765e-03 ) 
-          25   ( -3.11381607950602e-01 ,  2.06803879538600e-01 ,  9.27509379811267e-01 ) (  2.62276321590120e-03 , -4.13607759077200e-04 , -1.85501875962253e-03 ) 
-          26   ( -3.11789377198737e-01 ,  2.05681790110946e-01 ,  9.27621897910340e-01 ) (  2.62357875439747e-03 , -4.11363580221891e-04 , -1.85524379582068e-03 ) 
-          27   ( -3.12195094558641e-01 ,  2.04543518350666e-01 ,  9.27737124423860e-01 ) (  2.62439018911728e-03 , -4.09087036701332e-04 , -1.85547424884772e-03 ) 
-          28   ( -3.12567002967105e-01 ,  2.03408712495852e-01 ,  9.27861392847521e-01 ) (  2.62513400593421e-03 , -4.06817424991704e-04 , -1.85572278569504e-03 ) 
-          29   ( -3.12876847101832e-01 ,  2.02297009505196e-01 ,  9.27999999187970e-01 ) (  2.62575369420366e-03 , -4.04594019010392e-04 , -1.85599999837594e-03 ) 
-          30   ( -3.13100427083966e-01 ,  2.01227224817514e-01 ,  9.28157166945383e-01 ) (  2.62620085416793e-03 , -4.02454449635027e-04 , -1.85631433389077e-03 ) 
-          31   ( -3.13217827312105e-01 ,  2.00216869203902e-01 ,  9.28336037187005e-01 ) (  2.62643565462421e-03 , -4.00433738407804e-04 , -1.85667207437401e-03 ) 
-          32   ( -3.13213385314631e-01 ,  1.99281971542051e-01 ,  9.28538675057782e-01 ) (  2.62642677062926e-03 , -3.98563943084103e-04 , -1.85707735011556e-03 ) 
-          33   ( -3.13075470992557e-01 ,  1.98437074527069e-01 ,  9.28766104525745e-01 ) (  2.62615094198511e-03 , -3.96874149054139e-04 , -1.85753220905149e-03 ) 
-          34   ( -3.12796145444057e-01 ,  1.97695222914567e-01 ,  9.29018390685620e-01 ) (  2.62559229088811e-03 , -3.95390445829134e-04 , -1.85803678137124e-03 ) 
-          35   ( -3.12370771656743e-01 ,  1.97067798459528e-01 ,  9.29294777680842e-01 ) (  2.62474154331349e-03 , -3.94135596919056e-04 , -1.85858955536168e-03 ) 
-          36   ( -3.11797637855373e-01 ,  1.96564141853387e-01 ,  9.29593874315688e-01 ) (  2.62359527571075e-03 , -3.93128283706774e-04 , -1.85918774863138e-03 ) 
-          37   ( -3.11077651580314e-01 ,  1.96191001516941e-01 ,  9.29913859242380e-01 ) (  2.62215530316063e-03 , -3.92382003033881e-04 , -1.85982771848476e-03 ) 
-          38   ( -3.10214144759863e-01 ,  1.95951922717104e-01 ,  9.30252669103603e-01 ) (  2.62042828951973e-03 , -3.91903845434209e-04 , -1.86050533820721e-03 ) 
-          39   ( -3.09212811759702e-01 ,  1.95846719625682e-01 ,  9.30608134208765e-01 ) (  2.61842562351940e-03 , -3.91693439251365e-04 , -1.86121626841753e-03 ) 
-          40   ( -3.08081780755740e-01 ,  1.95871163616261e-01 ,  9.30978036062068e-01 ) (  2.61616356151148e-03 , -3.91742327232521e-04 , -1.86195607212414e-03 ) 
+          20   ( -3.10520324398850e-01 ,  2.11605972269678e-01 ,  9.26714648980492e-01 ) (  7.93857648623961e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          21   ( -3.10424805734108e-01 ,  2.10793276787821e-01 ,  9.26931839158627e-01 ) (  7.93789312444490e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          22   ( -3.10493538612485e-01 ,  2.09897913458412e-01 ,  9.27111982667521e-01 ) (  7.93838483988443e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          23   ( -3.10698107690827e-01 ,  2.08927089247761e-01 ,  9.27262722886991e-01 ) (  7.93984878018462e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          24   ( -3.11005706444300e-01 ,  2.07891198291710e-01 ,  9.27392419761947e-01 ) (  7.94205129710450e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          25   ( -3.11381170775917e-01 ,  2.06803925138841e-01 ,  9.27509516411227e-01 ) (  7.94474183221645e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          26   ( -3.11788914412186e-01 ,  2.05681838939914e-01 ,  9.27622042633726e-01 ) (  7.94766626618282e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          27   ( -3.12194605801322e-01 ,  2.04543570484610e-01 ,  9.27737277402371e-01 ) (  7.95057866023351e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          28   ( -3.12566487864455e-01 ,  2.03408767999376e-01 ,  9.27861554201410e-01 ) (  7.95325069364885e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          29   ( -3.12876305261082e-01 ,  2.02297068430090e-01 ,  9.28000169025182e-01 ) (  7.95547850182954e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          30   ( -3.13099858091137e-01 ,  2.01227287202652e-01 ,  9.28157345361427e-01 ) (  7.95708697807949e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          31   ( -3.13217230728332e-01 ,  2.00216935076192e-01 ,  9.28336224265525e-01 ) (  7.95793180778000e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          32   ( -3.13212760671947e-01 ,  1.99282040918217e-01 ,  9.28538870871719e-01 ) (  7.95789962890178e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          33   ( -3.13074817789498e-01 ,  1.98437147415817e-01 ,  9.28766309138928e-01 ) (  7.95690677104048e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          34   ( -3.12795463141561e-01 ,  1.97695299318581e-01 ,  9.29018604154617e-01 ) (  7.95489703847720e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          35   ( -3.12370059674796e-01 ,  1.97067878376849e-01 ,  9.29295000056931e-01 ) (  7.95183904457534e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          36   ( -3.11796895571320e-01 ,  1.96564225277970e-01 ,  9.29594105646630e-01 ) (  7.94772353587240e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          37   ( -3.11076878328621e-01 ,  1.96191088438347e-01 ,  9.29914099574093e-01 ) (  7.94256113138845e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          38   ( -3.10213339833623e-01 ,  1.95952013119794e-01 ,  9.30252918481619e-01 ) (  7.93638077465368e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          39   ( -3.09211974413949e-01 ,  1.95846813488462e-01 ,  9.30608392679457e-01 ) (  7.92922906034774e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          40   ( -3.08080910212750e-01 ,  1.95871260912607e-01 ,  9.30978303673608e-01 ) (  7.92117043673167e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
diff --git a/lammps/tests/library/000_distancedir_harmonic-ddir-fixed/lammps-version.txt b/lammps/tests/library/000_distancedir_harmonic-ddir-fixed/lammps-version.txt
index 646d758cf..8b1378917 100644
--- a/lammps/tests/library/000_distancedir_harmonic-ddir-fixed/lammps-version.txt
+++ b/lammps/tests/library/000_distancedir_harmonic-ddir-fixed/lammps-version.txt
@@ -1 +1 @@
-LAMMPS (12 Dec 2018)
+
diff --git a/namd/Makefile.patch b/namd/Makefile.patch
index a1349b313..580c60b5b 100644
--- a/namd/Makefile.patch
+++ b/namd/Makefile.patch
@@ -1,19 +1,13 @@
 diff --git a/Makefile b/Makefile
-index 1456d146..4bae1b7a 100644
+index fb23fcac..541fe8ca 100644
 --- a/Makefile
 +++ b/Makefile
-@@ -404,13 +404,7 @@ SBLIB = \
- 
- include colvars/src/Makefile.namd
- 
--LEPTONOBJS = \
--	$(DSTDIR)/CompiledExpression.o \
--	$(DSTDIR)/ExpressionProgram.o \
--	$(DSTDIR)/ExpressionTreeNode.o \
--	$(DSTDIR)/Operation.o \
--	$(DSTDIR)/ParsedExpression.o \
--	$(DSTDIR)/Parser.o 
-+include lepton/Makefile.namd
- 
- # definitions for Charm routines
- CHARMC = $(CHARM)/bin/charmc
+@@ -446,7 +446,7 @@ CXXMICFLAGS = $(CXXBASEFLAGS) $(CXXOPTS) $(CXXMICOPTS)
+ CXXTHREADFLAGS = $(CXXBASEFLAGS) $(CXXTHREADOPTS)
+ CXXSIMPARAMFLAGS = $(CXXBASEFLAGS) $(CXXSIMPARAMOPTS)
+ CXXNOALIASFLAGS = $(CXXBASEFLAGS) $(CXXNOALIASOPTS)
+-COLVARSCXXFLAGS = $(CXXBASEFLAGS) $(CXXOPTS) $(COPTI)$(LEPTONINCDIR) -DLEPTON -DLEPTON_USE_STATIC_LIBRARIES
++COLVARSCXXFLAGS = $(CXXBASEFLAGS) $(CXXOPTS) $(COPTI)$(LEPTONINCDIR) -DLEPTON -DLEPTON_USE_STATIC_LIBRARIES $(EXTRACOLVARSFLAGS)
+ GXXFLAGS = $(CXXBASEFLAGS) -DNO_STRSTREAM_H
+ CFLAGS = $(COPTI)$(SRCDIR) $(TCL) $(COPTS) $(RELEASE) $(EXTRADEFINES) $(TRACEOBJDEF)
+ PLUGINGCCFLAGS = $(COPTI)$(PLUGINSRCDIR) $(COPTI)$(PLUGININCDIR) $(COPTD)STATIC_PLUGIN
diff --git a/namd/colvars/Make.depends b/namd/colvars/Make.depends
index 4bdd9512c..2b57e0bcf 100644
--- a/namd/colvars/Make.depends
+++ b/namd/colvars/Make.depends
@@ -8,6 +8,7 @@ obj/colvar.o: \
 	colvars/src/colvarparse.h \
 	colvars/src/colvarparams.h \
 	colvars/src/colvarcomp.h \
+	colvars/src/colvarcomp_torchann.h \
 	colvars/src/colvaratoms.h \
 	colvars/src/colvarproxy.h \
 	colvars/src/colvarproxy_io.h \
@@ -202,6 +203,25 @@ obj/colvarbias_restraint.o: \
 	colvars/src/colvarparams.h \
 	colvars/src/colvardeps.h
 	$(CXX) $(COLVARSCXXFLAGS) $(COPTO)obj/colvarbias_restraint.o $(COPTC) colvars/src/colvarbias_restraint.cpp
+obj/colvarbias_opes.o: \
+	obj/.exists \
+	colvars/src/colvarbias_opes.cpp \
+	colvars/src/colvarbias_opes.h \
+	colvars/src/colvarbias.h \
+	colvars/src/colvar.h \
+	colvars/src/colvarmodule.h \
+	colvars/src/colvars_version.h \
+	colvars/src/colvarvalue.h \
+	colvars/src/colvartypes.h \
+	colvars/src/colvarparse.h \
+	colvars/src/colvarparams.h \
+	colvars/src/colvardeps.h \
+	colvars/src/colvarproxy.h \
+	colvars/src/colvarproxy_io.h \
+	colvars/src/colvarproxy_system.h \
+	colvars/src/colvarproxy_tcl.h \
+	colvars/src/colvarproxy_volmaps.h
+	$(CXX) $(COLVARSCXXFLAGS) $(COPTO)obj/colvarbias_opes.o $(COPTC) colvars/src/colvarbias_opes.cpp
 obj/colvarcomp.o: \
 	obj/.exists \
 	colvars/src/colvarcomp.cpp \
@@ -446,6 +466,11 @@ obj/colvarcomp_neuralnetwork.o: \
 	colvars/src/colvar_geometricpath.h \
 	colvars/src/colvar_neuralnetworkcompute.h
 	$(CXX) $(COLVARSCXXFLAGS) $(COPTO)obj/colvarcomp_neuralnetwork.o $(COPTC) colvars/src/colvarcomp_neuralnetwork.cpp
+obj/colvarcomp_torchann.o: \
+	obj/.exists \
+	colvars/src/colvarcomp_torchann.h \
+	colvars/src/colvarcomp_torchann.cpp
+	$(CXX) $(COLVARSCXXFLAGS) $(COPTO)obj/colvarcomp_torchann.o $(COPTC) colvars/src/colvarcomp_torchann.cpp
 obj/colvar_neuralnetworkcompute.o: \
 	obj/.exists \
 	colvars/src/colvar_neuralnetworkcompute.cpp \
@@ -524,6 +549,7 @@ obj/colvarmodule.o: \
 	colvars/src/colvarbias_histogram.h \
 	colvars/src/colvarbias_histogram_reweight_amd.h \
 	colvars/src/colvarbias_meta.h \
+	colvars/src/colvarbias_opes.h \
 	colvars/src/colvarscript.h \
 	colvars/src/colvarscript_commands.h \
 	colvars/src/colvarscript_commands_colvar.h \
diff --git a/namd/colvars/src/Makefile.namd b/namd/colvars/src/Makefile.namd
index fec064451..c3f341bae 100644
--- a/namd/colvars/src/Makefile.namd
+++ b/namd/colvars/src/Makefile.namd
@@ -9,6 +9,7 @@ COLVARSLIB = \
 	$(DSTDIR)/colvarbias_histogram_reweight_amd.o \
 	$(DSTDIR)/colvarbias_meta.o \
 	$(DSTDIR)/colvarbias_restraint.o \
+	$(DSTDIR)/colvarbias_opes.o \
 	$(DSTDIR)/colvarcomp.o \
 	$(DSTDIR)/colvarcomp_angles.o \
 	$(DSTDIR)/colvarcomp_alchlambda.o \
@@ -21,6 +22,7 @@ COLVARSLIB = \
 	$(DSTDIR)/colvarcomp_volmaps.o \
 	$(DSTDIR)/colvarcomp_combination.o \
 	$(DSTDIR)/colvarcomp_neuralnetwork.o \
+	$(DSTDIR)/colvarcomp_torchann.o \
 	$(DSTDIR)/colvar_neuralnetworkcompute.o \
 	$(DSTDIR)/colvardeps.o \
 	$(DSTDIR)/colvargrid.o \
diff --git a/namd/config.patch b/namd/config.patch
new file mode 100644
index 000000000..c3ca6b9b6
--- /dev/null
+++ b/namd/config.patch
@@ -0,0 +1,59 @@
+diff --git a/config b/config
+index ddf9f860..4148d87c 100755
+--- a/config
++++ b/config
+@@ -57,6 +57,8 @@ function error_syntax {
+   echo '  --cuda-dlink arch=<arch>,code=<code> (for cuFFT, may be repeated)'
+   echo '  --with-cuda-profiling (enables CUDA profiling with NVTX)'
+   echo '  --with-rocm-profiling (enables ROCm profiling with ROCtracer API)'
++  echo '  --with-colvars-torch (enables torchann in Colvars)'
++  echo '  --torch-prefix <directory containing libTorch>'
+   echo ''
+   if [ -n "${PRINT_ARCH_LIST+set}" ]; then
+     ARCH_PAT=''
+@@ -152,6 +154,7 @@ function error_exists {
+   use_mkl=0
+   use_cuda=0
+   use_hip=0
++  use_colvars_torch=0
+   use_cuda_prof=0
+   use_rocm_prof=0
+   use_memopt=0
+@@ -257,6 +260,19 @@ function error_exists {
+         ARCH_SUFFIX_ARG=$ARCH_SUFFIX_ARG-$1
+       ;;
+ 
++      --with-colvars-torch)
++        use_colvars_torch=1
++      ;;
++
++      --torch-prefix)
++        shift
++        if [ ! -d "$1" ]; then
++          echo "ERROR: No such directory $1"
++          error_syntax
++        fi
++        TORCH_PREFIX=$1
++      ;;
++
+       --with-debug)
+         use_debug=1
+       ;;
+@@ -1015,7 +1031,16 @@ function error_exists {
+   if [ -n "$CC_OPTS" ]; then
+     echo "COPTS = $CC_OPTS" >> Make.config
+   fi
+-
++  if (( "$use_colvars_torch" )); then
++    echo "TORCHDIR = $TORCH_PREFIX" >> Make.config
++    echo 'TORCHINCFLAGS = $(COPTI)$(TORCHDIR)/include $(COPTI)$(TORCHDIR)/include/torch/csrc/api/include' >> Make.config
++    echo 'EXTRACOLVARSFLAGS = -std=c++17 -DTORCH $(TORCHINCFLAGS)' >> Make.config
++    if [[ $use_cuda && -f "${TORCH_PREFIX}/lib/libtorch_cuda.so" ]]; then 
++      echo 'EXTRALINKLIBS = -Wl,-rpath,$(TORCHDIR)/lib -L$(TORCHDIR)/lib -ltorch -ltorch_cpu -lc10 -ltorch_cuda -lc10_cuda' >> Make.config
++    else
++      echo 'EXTRALINKLIBS = -Wl,-rpath,$(TORCHDIR)/lib -L$(TORCHDIR)/lib -ltorch -ltorch_cpu -lc10' >> Make.config
++    fi
++  fi
+ 
+   if (( $use_debug )); then
+     echo 'CXXOPTS = -g' >> Make.config
diff --git a/namd/src/colvarproxy_namd.C b/namd/src/colvarproxy_namd.C
index 2cbc0a59e..4e44f63a3 100644
--- a/namd/src/colvarproxy_namd.C
+++ b/namd/src/colvarproxy_namd.C
@@ -25,6 +25,7 @@
 #include "NamdState.h"
 #include "Controller.h"
 #include "PatchData.h"
+#include "ConfigList.h"
 
 #ifdef NAMD_TCL
 #include <tcl.h>
@@ -1605,7 +1606,7 @@ int colvarproxy_namd::smp_biases_script_loop()
 #endif  // #if CMK_SMP && USE_CKLOOP
 
 
-int colvarproxy_namd::replica_enabled() {
+int colvarproxy_namd::check_replicas_enabled() {
 #if CMK_HAS_PARTITION
   return COLVARS_OK;
 #else
diff --git a/namd/src/colvarproxy_namd.h b/namd/src/colvarproxy_namd.h
index dd7d88ffb..3aff50295 100644
--- a/namd/src/colvarproxy_namd.h
+++ b/namd/src/colvarproxy_namd.h
@@ -167,7 +167,7 @@ class colvarproxy_namd : public colvarproxy, public GlobalMaster {
 
 #endif // #if CMK_SMP && USE_CKLOOP
 
-  int replica_enabled() override;
+  int check_replicas_enabled() override;
   int replica_index() override;
   int num_replicas() override;
   void replica_comm_barrier() override;
diff --git a/namd/src/colvarproxy_namd_version.h b/namd/src/colvarproxy_namd_version.h
index 21077698c..98fd8f2b4 100644
--- a/namd/src/colvarproxy_namd_version.h
+++ b/namd/src/colvarproxy_namd_version.h
@@ -1,3 +1,3 @@
 #ifndef COLVARPROXY_VERSION
-#define COLVARPROXY_VERSION "2023-12-05"
+#define COLVARPROXY_VERSION "2024-10-05"
 #endif
diff --git a/namd/tests/interface/005_map_total_cvc/AutoDiff/test.colvars.out b/namd/tests/interface/005_map_total_cvc/AutoDiff/test.colvars.out
index 6a32b5cec..1e1f333c9 100644
--- a/namd/tests/interface/005_map_total_cvc/AutoDiff/test.colvars.out
+++ b/namd/tests/interface/005_map_total_cvc/AutoDiff/test.colvars.out
@@ -1,9 +1,15 @@
 colvars: ----------------------------------------------------------------------
 colvars: Please cite Fiorin et al, Mol Phys 2013:
-colvars:  https://dx.doi.org/10.1080/00268976.2013.813594
-colvars: in any publication based on this calculation.
-colvars: SMP parallelism is enabled; if needed, use "smp off" to override this.
+colvars:   https://doi.org/10.1080/00268976.2013.813594
+colvars: as well as all other papers listed below for individual features used.
 colvars: This version was built with the C++11 standard or higher.
+colvars: Summary of compile-time features available in this build:
+colvars:   - SMP parallelism: enabled (num. threads = 4)
+colvars:   - Lepton custom functions: available
+colvars:   - Tcl interpreter: available
+colvars: Redefining the Tcl "cv" command to the new script interface.
+colvars: The restart output state file will be "test.tmp.colvars.state".
+colvars: The final output state file will be "test.colvars.state".
 colvars: ----------------------------------------------------------------------
 colvars: Reading new configuration from file "test.in":
 colvars: # units = "" [default]
@@ -12,6 +18,7 @@ colvars: # colvarsTrajFrequency = 1
 colvars: # colvarsRestartFrequency = 10 [default]
 colvars: # scriptedColvarForces = off [default]
 colvars: # scriptingAfterBiases = off [default]
+colvars: # sourceTclFile = "" [default]
 colvars: ----------------------------------------------------------------------
 colvars:   Initializing a new collective variable.
 colvars:   # name = "map"
@@ -24,11 +31,13 @@ colvars:     # wrapAround = 0 [default]
 colvars:     # forceNoPBC = off [default]
 colvars:     # scalable = on [default]
 colvars:     # mapName = "map"
+colvars:     # mapID = -1 [default]
+colvars:     # atomWeights =  [default]
 colvars:   All components initialized.
 colvars:   # timeStepFactor = 1 [default]
 colvars:   # width = 0.02
 colvars:   # lowerBoundary = 0 [default]
-colvars:   # upperBoundary = 0 [default]
+colvars:   # upperBoundary = 0.02 [default]
 colvars:   # hardLowerBoundary = off [default]
 colvars:   # hardUpperBoundary = off [default]
 colvars:   # expandBoundaries = off [default]
@@ -46,7 +55,9 @@ colvars: ----------------------------------------------------------------------
 colvars:   Initializing a new "harmonic" instance.
 colvars:   # name = "harmonic1" [default]
 colvars:   # colvars = { map }
+colvars:   # stepZeroData = off [default]
 colvars:   # outputEnergy = off [default]
+colvars:   # outputFreq = 10 [default]
 colvars:   # timeStepFactor = 1 [default]
 colvars:   # writeTISamples = off [default]
 colvars:   # writeTIPMF = off [default]
@@ -54,6 +65,7 @@ colvars:   # centers = { 1 }
 colvars:   # targetCenters = { 1 } [default]
 colvars:   # outputCenters = off [default]
 colvars:   # forceConstant = 0.2
+colvars:   # decoupling = off [default]
 colvars:   # targetForceConstant = -1 [default]
 colvars:   The force constant for colvar "map" will be rescaled to 500 according to the specified width (0.02).
 colvars: ----------------------------------------------------------------------
@@ -65,16 +77,35 @@ colvars: Updating NAMD interface:
 colvars: updating atomic data (0 atoms).
 colvars: updating group data (0 scalable groups, 0 atoms in total).
 colvars: updating grid object data (1 grid objects in total).
-colvars: The restart output state file will be "test.tmp.colvars.state".
-colvars: The final output state file will be "test.colvars.state".
-colvars: Writing to colvar trajectory file "test.colvars.traj".
-colvars: Redefining the Tcl "cv" command to the new script interface.
+colvars: 
+colvars: SUMMARY OF COLVARS FEATURES USED SO FAR AND THEIR CITATIONS:
+colvars: 
+colvars: - Colvars module:
+colvars: - Colvars-NAMD interface:
+colvars: - Harmonic colvar bias implementation:
+colvars: - Linear and polynomial combination of colvar components:
+colvars:   Fiorin2013 https://doi.org/10.1080/00268976.2013.813594
+colvars: 
+colvars: - Volumetric map-based collective variables:
+colvars: - mapTotal colvar component:
+colvars:   Fiorin2020 https://doi.org/10.1002/jcc.26075
+colvars: 
+colvars: - NAMD engine:
+colvars:   Phillips2020 https://doi.org/10.1063/5.0014475
+colvars: 
+colvars: - GridForces volumetric map implementation for NAMD:
+colvars:   Wells2007 https://doi.org/10.1063/1.2770738
+colvars: 
+colvars: updating target temperature (T = 0 K).
 colvars: Updating NAMD interface:
 colvars: updating atomic data (0 atoms).
 colvars: updating group data (0 scalable groups, 0 atoms in total).
 colvars: updating grid object data (1 grid objects in total).
+colvars: updating target temperature (T = 0 K).
+colvars: Current simulation parameters: initial step = 0, integration timestep = 1
+colvars: Updating atomic parameters (masses, charges, etc).
 colvars: The restart output state file will be "test.tmp.colvars.state".
-colvars: The final output state file will be "test.colvars.state".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
 colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
 colvars: Saving collective variables state to "test.tmp.colvars.state".
 colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
diff --git a/namd/tests/interface/005_map_total_cvc/AutoDiff/test.colvars.state.stripped b/namd/tests/interface/005_map_total_cvc/AutoDiff/test.colvars.state.stripped
index 7944f83b1..5e65feaec 100644
--- a/namd/tests/interface/005_map_total_cvc/AutoDiff/test.colvars.state.stripped
+++ b/namd/tests/interface/005_map_total_cvc/AutoDiff/test.colvars.state.stripped
@@ -5,7 +5,7 @@ configuration {
 
 colvar {
   name map
-  x  7.92725444288864e-01
+  x      0.79272557039016
 }
 
 restraint {
diff --git a/namd/tests/interface/005_map_total_cvc/AutoDiff/test.colvars.traj b/namd/tests/interface/005_map_total_cvc/AutoDiff/test.colvars.traj
index 4ca31edb6..f1f367f42 100644
--- a/namd/tests/interface/005_map_total_cvc/AutoDiff/test.colvars.traj
+++ b/namd/tests/interface/005_map_total_cvc/AutoDiff/test.colvars.traj
@@ -1,22 +1,22 @@
 # step         map                   
-           0    7.97774292773558e-01 
-           1    7.97671172714069e-01 
-           2    7.97591071966222e-01 
-           3    7.97529418667099e-01 
-           4    7.97481167699965e-01 
-           5    7.97440062035764e-01 
-           6    7.97397675596621e-01 
-           7    7.97345456621676e-01 
-           8    7.97274225904837e-01 
-           9    7.97174839764631e-01 
-          10    7.97037404807561e-01 
-          11    7.96853403599496e-01 
-          12    7.96616026207634e-01 
-          13    7.96320087945646e-01 
-          14    7.95962362240285e-01 
-          15    7.95542302982167e-01 
-          16    7.95061481924853e-01 
-          17    7.94526088882671e-01 
-          18    7.93947599479430e-01 
-          19    7.93341696391613e-01 
-          20    7.92725444288864e-01 
+           0    7.97774554299387e-01 
+           1    7.97671449102561e-01 
+           2    7.97591327540648e-01 
+           3    7.97529618245094e-01 
+           4    7.97481373083589e-01 
+           5    7.97440230595476e-01 
+           6    7.97397863702796e-01 
+           7    7.97345628223639e-01 
+           8    7.97274410189183e-01 
+           9    7.97175038588401e-01 
+          10    7.97037596507394e-01 
+          11    7.96853606105658e-01 
+          12    7.96616189779323e-01 
+          13    7.96320258894793e-01 
+          14    7.95962518523247e-01 
+          15    7.95542461458085e-01 
+          16    7.95061630475428e-01 
+          17    7.94526244760000e-01 
+          18    7.93947761935627e-01 
+          19    7.93341861446398e-01 
+          20    7.92725570390163e-01 
diff --git a/namd/tests/interface/005_map_total_cvc/AutoDiff/test.restart.colvars.out b/namd/tests/interface/005_map_total_cvc/AutoDiff/test.restart.colvars.out
index d04c2600b..521bb5e2f 100644
--- a/namd/tests/interface/005_map_total_cvc/AutoDiff/test.restart.colvars.out
+++ b/namd/tests/interface/005_map_total_cvc/AutoDiff/test.restart.colvars.out
@@ -1,9 +1,15 @@
 colvars: ----------------------------------------------------------------------
 colvars: Please cite Fiorin et al, Mol Phys 2013:
-colvars:  https://dx.doi.org/10.1080/00268976.2013.813594
-colvars: in any publication based on this calculation.
-colvars: SMP parallelism is enabled; if needed, use "smp off" to override this.
+colvars:   https://doi.org/10.1080/00268976.2013.813594
+colvars: as well as all other papers listed below for individual features used.
 colvars: This version was built with the C++11 standard or higher.
+colvars: Summary of compile-time features available in this build:
+colvars:   - SMP parallelism: enabled (num. threads = 4)
+colvars:   - Lepton custom functions: available
+colvars:   - Tcl interpreter: available
+colvars: Redefining the Tcl "cv" command to the new script interface.
+colvars: The restart output state file will be "test.restart.tmp.colvars.state".
+colvars: The final output state file will be "test.restart.colvars.state".
 colvars: ----------------------------------------------------------------------
 colvars: Reading new configuration from file "test.in":
 colvars: # units = "" [default]
@@ -12,6 +18,7 @@ colvars: # colvarsTrajFrequency = 1
 colvars: # colvarsRestartFrequency = 10 [default]
 colvars: # scriptedColvarForces = off [default]
 colvars: # scriptingAfterBiases = off [default]
+colvars: # sourceTclFile = "" [default]
 colvars: ----------------------------------------------------------------------
 colvars:   Initializing a new collective variable.
 colvars:   # name = "map"
@@ -24,11 +31,13 @@ colvars:     # wrapAround = 0 [default]
 colvars:     # forceNoPBC = off [default]
 colvars:     # scalable = on [default]
 colvars:     # mapName = "map"
+colvars:     # mapID = -1 [default]
+colvars:     # atomWeights =  [default]
 colvars:   All components initialized.
 colvars:   # timeStepFactor = 1 [default]
 colvars:   # width = 0.02
 colvars:   # lowerBoundary = 0 [default]
-colvars:   # upperBoundary = 0 [default]
+colvars:   # upperBoundary = 0.02 [default]
 colvars:   # hardLowerBoundary = off [default]
 colvars:   # hardUpperBoundary = off [default]
 colvars:   # expandBoundaries = off [default]
@@ -46,7 +55,9 @@ colvars: ----------------------------------------------------------------------
 colvars:   Initializing a new "harmonic" instance.
 colvars:   # name = "harmonic1" [default]
 colvars:   # colvars = { map }
+colvars:   # stepZeroData = off [default]
 colvars:   # outputEnergy = off [default]
+colvars:   # outputFreq = 10 [default]
 colvars:   # timeStepFactor = 1 [default]
 colvars:   # writeTISamples = off [default]
 colvars:   # writeTIPMF = off [default]
@@ -54,6 +65,7 @@ colvars:   # centers = { 1 }
 colvars:   # targetCenters = { 1 } [default]
 colvars:   # outputCenters = off [default]
 colvars:   # forceConstant = 0.2
+colvars:   # decoupling = off [default]
 colvars:   # targetForceConstant = -1 [default]
 colvars:   The force constant for colvar "map" will be rescaled to 500 according to the specified width (0.02).
 colvars: ----------------------------------------------------------------------
@@ -65,21 +77,40 @@ colvars: Updating NAMD interface:
 colvars: updating atomic data (0 atoms).
 colvars: updating group data (0 scalable groups, 0 atoms in total).
 colvars: updating grid object data (1 grid objects in total).
-colvars: The restart output state file will be "test.restart.tmp.colvars.state".
-colvars: The final output state file will be "test.restart.colvars.state".
-colvars: Writing to colvar trajectory file "test.restart.colvars.traj".
-colvars: Redefining the Tcl "cv" command to the new script interface.
+colvars: 
+colvars: SUMMARY OF COLVARS FEATURES USED SO FAR AND THEIR CITATIONS:
+colvars: 
+colvars: - Colvars module:
+colvars: - Colvars-NAMD interface:
+colvars: - Harmonic colvar bias implementation:
+colvars: - Linear and polynomial combination of colvar components:
+colvars:   Fiorin2013 https://doi.org/10.1080/00268976.2013.813594
+colvars: 
+colvars: - Volumetric map-based collective variables:
+colvars: - mapTotal colvar component:
+colvars:   Fiorin2020 https://doi.org/10.1002/jcc.26075
+colvars: 
+colvars: - NAMD engine:
+colvars:   Phillips2020 https://doi.org/10.1063/5.0014475
+colvars: 
+colvars: - GridForces volumetric map implementation for NAMD:
+colvars:   Wells2007 https://doi.org/10.1063/1.2770738
+colvars: 
+colvars: updating target temperature (T = 0 K).
 colvars: ----------------------------------------------------------------------
-colvars: Restarting from file "test.colvars.state".
-colvars:   Restarting collective variable "map" from value: 0.792725
-colvars:   Restarting harmonic bias "harmonic1" from step number 20.
+colvars: Loading state from text file "test.colvars.state".
+colvars:   Restarting collective variable "map" from value: 0.792726
+colvars:   Restarted harmonic bias "harmonic1" with step number 20.
 colvars: ----------------------------------------------------------------------
 colvars: Updating NAMD interface:
 colvars: updating atomic data (0 atoms).
 colvars: updating group data (0 scalable groups, 0 atoms in total).
 colvars: updating grid object data (1 grid objects in total).
+colvars: updating target temperature (T = 0 K).
+colvars: Current simulation parameters: initial step = 20, integration timestep = 1
+colvars: Updating atomic parameters (masses, charges, etc).
 colvars: The restart output state file will be "test.restart.tmp.colvars.state".
-colvars: The final output state file will be "test.restart.colvars.state".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.colvars.traj".
 colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.colvars.traj".
 colvars: Saving collective variables state to "test.restart.tmp.colvars.state".
 colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.colvars.traj".
diff --git a/namd/tests/interface/005_map_total_cvc/AutoDiff/test.restart.colvars.state.stripped b/namd/tests/interface/005_map_total_cvc/AutoDiff/test.restart.colvars.state.stripped
index c6829b339..9da3fcafe 100644
--- a/namd/tests/interface/005_map_total_cvc/AutoDiff/test.restart.colvars.state.stripped
+++ b/namd/tests/interface/005_map_total_cvc/AutoDiff/test.restart.colvars.state.stripped
@@ -5,7 +5,7 @@ configuration {
 
 colvar {
   name map
-  x  7.87251453096958e-01
+  x      0.78725153478139
 }
 
 restraint {
diff --git a/namd/tests/interface/005_map_total_cvc/AutoDiff/test.restart.colvars.traj b/namd/tests/interface/005_map_total_cvc/AutoDiff/test.restart.colvars.traj
index 1579218ab..f662a49d5 100644
--- a/namd/tests/interface/005_map_total_cvc/AutoDiff/test.restart.colvars.traj
+++ b/namd/tests/interface/005_map_total_cvc/AutoDiff/test.restart.colvars.traj
@@ -1,22 +1,22 @@
 # step         map                   
-          20    7.92725444288864e-01 
-          21    7.92107388144025e-01 
-          22    7.91510862617055e-01 
-          23    7.90947872949611e-01 
-          24    7.90427100343992e-01 
-          25    7.89952670434634e-01 
-          26    7.89526926870199e-01 
-          27    7.89150491068456e-01 
-          28    7.88821593694326e-01 
-          29    7.88536706167784e-01 
-          30    7.88291510381323e-01 
-          31    7.88081155903251e-01 
-          32    7.87901045886163e-01 
-          33    7.87747133014571e-01 
-          34    7.87616075331525e-01 
-          35    7.87505616805187e-01 
-          36    7.87414884423641e-01 
-          37    7.87343375835213e-01 
-          38    7.87291837823759e-01 
-          39    7.87261545219155e-01 
-          40    7.87251453096958e-01 
+          20    7.92725570390163e-01 
+          21    7.92107429835538e-01 
+          22    7.91510901431106e-01 
+          23    7.90947911535493e-01 
+          24    7.90427157563661e-01 
+          25    7.89952745527526e-01 
+          26    7.89527065774303e-01 
+          27    7.89150635524668e-01 
+          28    7.88821745084335e-01 
+          29    7.88536865442293e-01 
+          30    7.88291658006546e-01 
+          31    7.88081316654519e-01 
+          32    7.87901228097976e-01 
+          33    7.87747336908760e-01 
+          34    7.87616282698950e-01 
+          35    7.87505830295142e-01 
+          36    7.87415068758692e-01 
+          37    7.87343482428078e-01 
+          38    7.87291928977201e-01 
+          39    7.87261633533163e-01 
+          40    7.87251534781394e-01 
diff --git a/namd/tests/interface/005_map_total_cvc/namd-version.txt b/namd/tests/interface/005_map_total_cvc/namd-version.txt
index 2a58db0a2..6aa679033 100644
--- a/namd/tests/interface/005_map_total_cvc/namd-version.txt
+++ b/namd/tests/interface/005_map_total_cvc/namd-version.txt
@@ -1,3 +1,3 @@
-Info: NAMD 2.14b1 for Linux-x86_64-multicore
-colvars: Initializing the collective variables module, version "2020-03-23".
-colvars: Using NAMD interface, version "2019-12-04".
+Info: NAMD 3.1alpha1 for Linux-x86_64-multicore
+colvars: Initializing the collective variables module, version 2024-09-17.
+colvars: Using NAMD interface, version "2023-12-05".
diff --git a/namd/tests/interface/006_multiple_maps/AutoDiff/test.colvars.out b/namd/tests/interface/006_multiple_maps/AutoDiff/test.colvars.out
index 132dcfa66..5a8d0b712 100644
--- a/namd/tests/interface/006_multiple_maps/AutoDiff/test.colvars.out
+++ b/namd/tests/interface/006_multiple_maps/AutoDiff/test.colvars.out
@@ -1,13 +1,15 @@
 colvars: ----------------------------------------------------------------------
 colvars: Please cite Fiorin et al, Mol Phys 2013:
-colvars:  https://dx.doi.org/10.1080/00268976.2013.813594
-colvars: in any publication based on this calculation.
-colvars: SMP parallelism is enabled; if needed, use "smp off" to override this.
+colvars:   https://doi.org/10.1080/00268976.2013.813594
+colvars: as well as all other papers listed below for individual features used.
 colvars: This version was built with the C++11 standard or higher.
+colvars: Summary of compile-time features available in this build:
+colvars:   - SMP parallelism: enabled (num. threads = 4)
+colvars:   - Lepton custom functions: available
+colvars:   - Tcl interpreter: available
+colvars: Redefining the Tcl "cv" command to the new script interface.
 colvars: The restart output state file will be "test.tmp.colvars.state".
 colvars: The final output state file will be "test.colvars.state".
-colvars: Opening trajectory file "test.colvars.traj".
-colvars: Redefining the Tcl "cv" command to the new script interface.
 colvars: ----------------------------------------------------------------------
 colvars: Reading new configuration from file "test.in":
 colvars: # units = "" [default]
@@ -16,6 +18,7 @@ colvars: # colvarsTrajFrequency = 1
 colvars: # colvarsRestartFrequency = 10 [default]
 colvars: # scriptedColvarForces = off [default]
 colvars: # scriptingAfterBiases = off [default]
+colvars: # sourceTclFile = "" [default]
 colvars: ----------------------------------------------------------------------
 colvars:   Initializing a new collective variable.
 colvars:   # name = "multimap"
@@ -28,6 +31,8 @@ colvars:     # wrapAround = 0 [default]
 colvars:     # forceNoPBC = off [default]
 colvars:     # scalable = on [default]
 colvars:     # mapName = "map"
+colvars:     # mapID = -1 [default]
+colvars:     # atomWeights =  [default]
 colvars:   Initializing a new "mapTotal" component.
 colvars:     # name = "maprot"
 colvars:     # componentCoeff = 0.0068054
@@ -37,11 +42,13 @@ colvars:     # wrapAround = 0 [default]
 colvars:     # forceNoPBC = off [default]
 colvars:     # scalable = on [default]
 colvars:     # mapName = "map2"
+colvars:     # mapID = -1 [default]
+colvars:     # atomWeights =  [default]
 colvars:   All components initialized.
 colvars:   # timeStepFactor = 1 [default]
 colvars:   # width = 0.02
 colvars:   # lowerBoundary = 0 [default]
-colvars:   # upperBoundary = 0 [default]
+colvars:   # upperBoundary = 0.02 [default]
 colvars:   # hardLowerBoundary = off [default]
 colvars:   # hardUpperBoundary = off [default]
 colvars:   # expandBoundaries = off [default]
@@ -65,11 +72,13 @@ colvars:     # wrapAround = 0 [default]
 colvars:     # forceNoPBC = off [default]
 colvars:     # scalable = on [default]
 colvars:     # mapName = "map"
+colvars:     # mapID = -1 [default]
+colvars:     # atomWeights =  [default]
 colvars:   All components initialized.
 colvars:   # timeStepFactor = 1 [default]
 colvars:   # width = 1 [default]
 colvars:   # lowerBoundary = 0 [default]
-colvars:   # upperBoundary = 0 [default]
+colvars:   # upperBoundary = 1 [default]
 colvars:   # hardLowerBoundary = off [default]
 colvars:   # hardUpperBoundary = off [default]
 colvars:   # expandBoundaries = off [default]
@@ -93,11 +102,13 @@ colvars:     # wrapAround = 0 [default]
 colvars:     # forceNoPBC = off [default]
 colvars:     # scalable = on [default]
 colvars:     # mapName = "map2"
+colvars:     # mapID = -1 [default]
+colvars:     # atomWeights =  [default]
 colvars:   All components initialized.
 colvars:   # timeStepFactor = 1 [default]
 colvars:   # width = 1 [default]
 colvars:   # lowerBoundary = 0 [default]
-colvars:   # upperBoundary = 0 [default]
+colvars:   # upperBoundary = 1 [default]
 colvars:   # hardLowerBoundary = off [default]
 colvars:   # hardUpperBoundary = off [default]
 colvars:   # expandBoundaries = off [default]
@@ -123,11 +134,13 @@ colvars:   # writeTISamples = off [default]
 colvars:   # writeTIPMF = off [default]
 colvars:   # centers = { 1.3 }
 colvars:   # targetCenters = { 2 }
+colvars:   Initial step for restraint change: 0
 colvars:   # targetNumSteps = 20
 colvars:   # targetNumStages = 0 [default]
 colvars:   # outputAccumulatedWork = off [default]
 colvars:   # outputCenters = off [default]
 colvars:   # forceConstant = 1
+colvars:   # decoupling = off [default]
 colvars:   # targetForceConstant = -1 [default]
 colvars:   The force constant for colvar "multimap" will be rescaled to 2500 according to the specified width (0.02).
 colvars: ----------------------------------------------------------------------
@@ -139,12 +152,34 @@ colvars: Updating NAMD interface:
 colvars: updating atomic data (0 atoms).
 colvars: updating group data (0 scalable groups, 0 atoms in total).
 colvars: updating grid object data (2 grid objects in total).
+colvars: 
+colvars: SUMMARY OF COLVARS FEATURES USED SO FAR AND THEIR CITATIONS:
+colvars: 
+colvars: - Colvars module:
+colvars: - Colvars-NAMD interface:
+colvars: - Harmonic colvar bias implementation:
+colvars: - Linear and polynomial combination of colvar components:
+colvars:   Fiorin2013 https://doi.org/10.1080/00268976.2013.813594
+colvars: 
+colvars: - Volumetric map-based collective variables:
+colvars: - mapTotal colvar component:
+colvars:   Fiorin2020 https://doi.org/10.1002/jcc.26075
+colvars: 
+colvars: - NAMD engine:
+colvars:   Phillips2020 https://doi.org/10.1063/5.0014475
+colvars: 
+colvars: - GridForces volumetric map implementation for NAMD:
+colvars:   Wells2007 https://doi.org/10.1063/1.2770738
+colvars: 
+colvars: updating target temperature (T = 0 K).
 colvars: Updating NAMD interface:
 colvars: updating atomic data (0 atoms).
 colvars: updating group data (0 scalable groups, 0 atoms in total).
 colvars: updating grid object data (2 grid objects in total).
+colvars: updating target temperature (T = 0 K).
+colvars: Current simulation parameters: initial step = 0, integration timestep = 1
+colvars: Updating atomic parameters (masses, charges, etc).
 colvars: The restart output state file will be "test.tmp.colvars.state".
-colvars: The final output state file will be "test.colvars.state".
 colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
 colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
 colvars: Saving collective variables state to "test.tmp.colvars.state".
diff --git a/namd/tests/interface/006_multiple_maps/AutoDiff/test.colvars.state.stripped b/namd/tests/interface/006_multiple_maps/AutoDiff/test.colvars.state.stripped
index 250ad7c13..a9ea1767e 100644
--- a/namd/tests/interface/006_multiple_maps/AutoDiff/test.colvars.state.stripped
+++ b/namd/tests/interface/006_multiple_maps/AutoDiff/test.colvars.state.stripped
@@ -5,25 +5,25 @@ configuration {
 
 colvar {
   name multimap
-  x  1.32181390508206e+00
+  x       1.3218138951509
 }
 
 colvar {
   name map
-  x  7.88136994459551e-01
+  x      0.78813712417352
 }
 
 colvar {
   name map2
-  x  2.66838455311252e-01
+  x      0.26683838548868
 }
 
 restraint {
   configuration {
     step 20
     name harmonic1
-    firstStep            0
-    centers   2.00000000000000e+00
+firstStep            0
+centers   2.00000000000000e+00
   }
 }
 
diff --git a/namd/tests/interface/006_multiple_maps/AutoDiff/test.colvars.traj b/namd/tests/interface/006_multiple_maps/AutoDiff/test.colvars.traj
index ca5825718..b59d78b3e 100644
--- a/namd/tests/interface/006_multiple_maps/AutoDiff/test.colvars.traj
+++ b/namd/tests/interface/006_multiple_maps/AutoDiff/test.colvars.traj
@@ -1,22 +1,22 @@
 # step         multimap               map                    map2                   E_harmonic1          
-           0    1.29908233513966e+00   7.97774292773558e-01   2.50654021183049e-01   1.05263599488912e-03
-           1    1.29941280356479e+00   7.97665021371539e-01   2.50873891096623e-01   1.58306068764815e+00
-           2    1.29978993988885e+00   7.97564575298453e-01   2.51112682295198e-01   6.16181567601446e+00
-           3    1.30023822417756e+00   7.97466749560409e-01   2.51385737308577e-01   1.37187870918381e+01
-           4    1.30077649678541e+00   7.97364854076614e-01   2.51705821354398e-01   2.42289798091785e+01
-           5    1.30141711140516e+00   7.97251143447474e-01   2.52082983978842e-01   3.76637740161614e+01
-           6    1.30216589962017e+00   7.97115697171771e-01   2.52525101224198e-01   5.39937666008679e+01
-           7    1.30302483796835e+00   7.96948416161821e-01   2.53038210903263e-01   7.31899738003062e+01
-           8    1.30399163732848e+00   7.96738618599461e-01   2.53626509364510e-01   9.52257703307659e+01
-           9    1.30506080696959e+00   7.96475553265182e-01   2.54292626852204e-01   1.20077879220427e+02
-          10    1.30622356625397e+00   7.96147719404915e-01   2.55037923424530e-01   1.47727795498919e+02
-          11    1.30747098849215e+00   7.95745126279473e-01   2.55862931106337e-01   1.78160193162620e+02
-          12    1.30879481243907e+00   7.95259427093310e-01   2.56767692672882e-01   2.11362132846271e+02
-          13    1.31018733035624e+00   7.94683702063013e-01   2.57751814146614e-01   2.47322888844509e+02
-          14    1.31164229787049e+00   7.94013240694095e-01   2.58814528588197e-01   2.86032613983284e+02
-          15    1.31315618946136e+00   7.93246234133905e-01   2.59954977663729e-01   3.27480107983391e+02
-          16    1.31472887686609e+00   7.92383277541784e-01   2.61172799662154e-01   3.71650747154642e+02
-          17    1.31636544616843e+00   7.91429049582671e-01   2.62468198292881e-01   4.18522433609819e+02
-          18    1.31807883402304e+00   7.90393337076213e-01   2.63842748473415e-01   4.68059391713249e+02
-          19    1.31988778486337e+00   7.89290643674567e-01   2.65298570594402e-01   5.20212212648110e+02
-          20    1.32181390508206e+00   7.88136994459551e-01   2.66838455311252e-01   5.74920474175063e+02
+           0    1.29908249816860e+00   7.97774554299387e-01   2.50653971934604e-01   1.05226201328773e-03
+           1    1.29941298938071e+00   7.97665277491034e-01   2.50873855944837e-01   1.58304415602200e+00
+           2    1.29979013187644e+00   7.97564843485543e-01   2.51112644195448e-01   6.16178197740959e+00
+           3    1.30023832863226e+00   7.97466937007429e-01   2.51385695812414e-01   1.37187597347036e+01
+           4    1.30077660385962e+00   7.97365049179965e-01   2.51705777339830e-01   2.42289425410749e+01
+           5    1.30141721610891e+00   7.97251318998026e-01   2.52082948555441e-01   3.76637285792270e+01
+           6    1.30216595555669e+00   7.97115884492031e-01   2.52525035532330e-01   5.39937375370788e+01
+           7    1.30302489395474e+00   7.96948587522939e-01   2.53038153215899e-01   7.31899399320197e+01
+           8    1.30399171695405e+00   7.96738804721834e-01   2.53626456116106e-01   9.52257153874692e+01
+           9    1.30506087224411e+00   7.96475738430514e-01   2.54292566906797e-01   1.20077828642604e+02
+          10    1.30622363992282e+00   7.96147910933622e-01   2.55037864494598e-01   1.47727732184895e+02
+          11    1.30747105173978e+00   7.95745317313814e-01   2.55862867212985e-01   1.78160133468081e+02
+          12    1.30879485139631e+00   7.95259601667805e-01   2.56767624864254e-01   2.11362092797725e+02
+          13    1.31018738539707e+00   7.94683875648777e-01   2.57751754874149e-01   2.47322827637363e+02
+          14    1.31164230397195e+00   7.94013384731998e-01   2.58814459619975e-01   2.86032606686584e+02
+          15    1.31315619032392e+00   7.93246386259124e-01   2.59954902032400e-01   3.27480106879649e+02
+          16    1.31472888293259e+00   7.92383436169815e-01   2.61172723381387e-01   3.71650738884929e+02
+          17    1.31636539463066e+00   7.91429157772718e-01   2.62468118428973e-01   4.18522508163658e+02
+          18    1.31807881924845e+00   7.90393462188780e-01   2.63842678529836e-01   4.68059414315459e+02
+          19    1.31988774631726e+00   7.89290759305452e-01   2.65298493505905e-01   5.20212274814527e+02
+          20    1.32181389515089e+00   7.88137124173523e-01   2.66838385488681e-01   5.74920491013018e+02
diff --git a/namd/tests/interface/006_multiple_maps/AutoDiff/test.restart.colvars.out b/namd/tests/interface/006_multiple_maps/AutoDiff/test.restart.colvars.out
index af0a27d27..73f29d2d9 100644
--- a/namd/tests/interface/006_multiple_maps/AutoDiff/test.restart.colvars.out
+++ b/namd/tests/interface/006_multiple_maps/AutoDiff/test.restart.colvars.out
@@ -1,13 +1,15 @@
 colvars: ----------------------------------------------------------------------
 colvars: Please cite Fiorin et al, Mol Phys 2013:
-colvars:  https://dx.doi.org/10.1080/00268976.2013.813594
-colvars: in any publication based on this calculation.
-colvars: SMP parallelism is enabled; if needed, use "smp off" to override this.
+colvars:   https://doi.org/10.1080/00268976.2013.813594
+colvars: as well as all other papers listed below for individual features used.
 colvars: This version was built with the C++11 standard or higher.
+colvars: Summary of compile-time features available in this build:
+colvars:   - SMP parallelism: enabled (num. threads = 4)
+colvars:   - Lepton custom functions: available
+colvars:   - Tcl interpreter: available
+colvars: Redefining the Tcl "cv" command to the new script interface.
 colvars: The restart output state file will be "test.restart.tmp.colvars.state".
 colvars: The final output state file will be "test.restart.colvars.state".
-colvars: Opening trajectory file "test.restart.colvars.traj".
-colvars: Redefining the Tcl "cv" command to the new script interface.
 colvars: ----------------------------------------------------------------------
 colvars: Reading new configuration from file "test.in":
 colvars: # units = "" [default]
@@ -16,6 +18,7 @@ colvars: # colvarsTrajFrequency = 1
 colvars: # colvarsRestartFrequency = 10 [default]
 colvars: # scriptedColvarForces = off [default]
 colvars: # scriptingAfterBiases = off [default]
+colvars: # sourceTclFile = "" [default]
 colvars: ----------------------------------------------------------------------
 colvars:   Initializing a new collective variable.
 colvars:   # name = "multimap"
@@ -28,6 +31,8 @@ colvars:     # wrapAround = 0 [default]
 colvars:     # forceNoPBC = off [default]
 colvars:     # scalable = on [default]
 colvars:     # mapName = "map"
+colvars:     # mapID = -1 [default]
+colvars:     # atomWeights =  [default]
 colvars:   Initializing a new "mapTotal" component.
 colvars:     # name = "maprot"
 colvars:     # componentCoeff = 0.0068054
@@ -37,11 +42,13 @@ colvars:     # wrapAround = 0 [default]
 colvars:     # forceNoPBC = off [default]
 colvars:     # scalable = on [default]
 colvars:     # mapName = "map2"
+colvars:     # mapID = -1 [default]
+colvars:     # atomWeights =  [default]
 colvars:   All components initialized.
 colvars:   # timeStepFactor = 1 [default]
 colvars:   # width = 0.02
 colvars:   # lowerBoundary = 0 [default]
-colvars:   # upperBoundary = 0 [default]
+colvars:   # upperBoundary = 0.02 [default]
 colvars:   # hardLowerBoundary = off [default]
 colvars:   # hardUpperBoundary = off [default]
 colvars:   # expandBoundaries = off [default]
@@ -65,11 +72,13 @@ colvars:     # wrapAround = 0 [default]
 colvars:     # forceNoPBC = off [default]
 colvars:     # scalable = on [default]
 colvars:     # mapName = "map"
+colvars:     # mapID = -1 [default]
+colvars:     # atomWeights =  [default]
 colvars:   All components initialized.
 colvars:   # timeStepFactor = 1 [default]
 colvars:   # width = 1 [default]
 colvars:   # lowerBoundary = 0 [default]
-colvars:   # upperBoundary = 0 [default]
+colvars:   # upperBoundary = 1 [default]
 colvars:   # hardLowerBoundary = off [default]
 colvars:   # hardUpperBoundary = off [default]
 colvars:   # expandBoundaries = off [default]
@@ -93,11 +102,13 @@ colvars:     # wrapAround = 0 [default]
 colvars:     # forceNoPBC = off [default]
 colvars:     # scalable = on [default]
 colvars:     # mapName = "map2"
+colvars:     # mapID = -1 [default]
+colvars:     # atomWeights =  [default]
 colvars:   All components initialized.
 colvars:   # timeStepFactor = 1 [default]
 colvars:   # width = 1 [default]
 colvars:   # lowerBoundary = 0 [default]
-colvars:   # upperBoundary = 0 [default]
+colvars:   # upperBoundary = 1 [default]
 colvars:   # hardLowerBoundary = off [default]
 colvars:   # hardUpperBoundary = off [default]
 colvars:   # expandBoundaries = off [default]
@@ -123,11 +134,13 @@ colvars:   # writeTISamples = off [default]
 colvars:   # writeTIPMF = off [default]
 colvars:   # centers = { 1.3 }
 colvars:   # targetCenters = { 2 }
+colvars:   Initial step for restraint change: 0
 colvars:   # targetNumSteps = 20
 colvars:   # targetNumStages = 0 [default]
 colvars:   # outputAccumulatedWork = off [default]
 colvars:   # outputCenters = off [default]
 colvars:   # forceConstant = 1
+colvars:   # decoupling = off [default]
 colvars:   # targetForceConstant = -1 [default]
 colvars:   The force constant for colvar "multimap" will be rescaled to 2500 according to the specified width (0.02).
 colvars: ----------------------------------------------------------------------
@@ -139,19 +152,41 @@ colvars: Updating NAMD interface:
 colvars: updating atomic data (0 atoms).
 colvars: updating group data (0 scalable groups, 0 atoms in total).
 colvars: updating grid object data (2 grid objects in total).
+colvars: 
+colvars: SUMMARY OF COLVARS FEATURES USED SO FAR AND THEIR CITATIONS:
+colvars: 
+colvars: - Colvars module:
+colvars: - Colvars-NAMD interface:
+colvars: - Harmonic colvar bias implementation:
+colvars: - Linear and polynomial combination of colvar components:
+colvars:   Fiorin2013 https://doi.org/10.1080/00268976.2013.813594
+colvars: 
+colvars: - Volumetric map-based collective variables:
+colvars: - mapTotal colvar component:
+colvars:   Fiorin2020 https://doi.org/10.1002/jcc.26075
+colvars: 
+colvars: - NAMD engine:
+colvars:   Phillips2020 https://doi.org/10.1063/5.0014475
+colvars: 
+colvars: - GridForces volumetric map implementation for NAMD:
+colvars:   Wells2007 https://doi.org/10.1063/1.2770738
+colvars: 
+colvars: updating target temperature (T = 0 K).
 colvars: ----------------------------------------------------------------------
-colvars: Loading state from file "test.colvars.state".
+colvars: Loading state from text file "test.colvars.state".
 colvars:   Restarting collective variable "multimap" from value: 1.32181
 colvars:   Restarting collective variable "map" from value: 0.788137
 colvars:   Restarting collective variable "map2" from value: 0.266838
-colvars:   Restarting harmonic bias "harmonic1" from step number 20.
+colvars:   Restarted harmonic bias "harmonic1" with step number 20.
 colvars: ----------------------------------------------------------------------
 colvars: Updating NAMD interface:
 colvars: updating atomic data (0 atoms).
 colvars: updating group data (0 scalable groups, 0 atoms in total).
 colvars: updating grid object data (2 grid objects in total).
+colvars: updating target temperature (T = 0 K).
+colvars: Current simulation parameters: initial step = 20, integration timestep = 1
+colvars: Updating atomic parameters (masses, charges, etc).
 colvars: The restart output state file will be "test.restart.tmp.colvars.state".
-colvars: The final output state file will be "test.restart.colvars.state".
 colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.colvars.traj".
 colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.colvars.traj".
 colvars: Saving collective variables state to "test.restart.tmp.colvars.state".
diff --git a/namd/tests/interface/006_multiple_maps/AutoDiff/test.restart.colvars.state.stripped b/namd/tests/interface/006_multiple_maps/AutoDiff/test.restart.colvars.state.stripped
index cdcef3218..3ca5013e5 100644
--- a/namd/tests/interface/006_multiple_maps/AutoDiff/test.restart.colvars.state.stripped
+++ b/namd/tests/interface/006_multiple_maps/AutoDiff/test.restart.colvars.state.stripped
@@ -5,25 +5,25 @@ configuration {
 
 colvar {
   name multimap
-  x  1.37074503648023e+00
+  x       1.3707453567725
 }
 
 colvar {
   name map
-  x  7.66575883577770e-01
+  x      0.76657609530575
 }
 
 colvar {
   name map2
-  x  3.02084576451228e-01
+  x      0.30208463073336
 }
 
 restraint {
   configuration {
     step 40
     name harmonic1
-    firstStep            0
-    centers   2.00000000000000e+00
+firstStep            0
+centers   2.00000000000000e+00
   }
 }
 
diff --git a/namd/tests/interface/006_multiple_maps/AutoDiff/test.restart.colvars.traj b/namd/tests/interface/006_multiple_maps/AutoDiff/test.restart.colvars.traj
index 9269c6c32..8286ab352 100644
--- a/namd/tests/interface/006_multiple_maps/AutoDiff/test.restart.colvars.traj
+++ b/namd/tests/interface/006_multiple_maps/AutoDiff/test.restart.colvars.traj
@@ -1,22 +1,22 @@
 # step         multimap               map                    map2                   E_harmonic1          
-          20    1.32181390508206e+00   7.88136994459551e-01   2.66838455311252e-01   5.74920474175063e+02
-          21    1.32333381440099e+00   7.87084365326980e-01   2.68124724537006e-01   5.72346408416388e+02
-          22    1.32499843499643e+00   7.86008754017242e-01   2.69494840489596e-01   5.69533890946580e+02
-          23    1.32681180940803e+00   7.84922395373201e-01   2.70944707017415e-01   5.66477924940614e+02
-          24    1.32877557243283e+00   7.83833301308302e-01   2.72471135562266e-01   5.63177790203587e+02
-          25    1.33088867525256e+00   7.82746035819981e-01   2.74071319716288e-01   5.59637456131597e+02
-          26    1.33314745433749e+00   7.81663047324413e-01   2.75742203506540e-01   5.55865397070708e+02
-          27    1.33554605510523e+00   7.80585662471148e-01   2.77480196317040e-01   5.51873806107780e+02
-          28    1.33807287411328e+00   7.79513447758451e-01   2.79279713177417e-01   5.47684399980809e+02
-          29    1.34071006914232e+00   7.78445689233423e-01   2.81132189954447e-01   5.43329016162910e+02
-          30    1.34343242971970e+00   7.77380602096209e-01   2.83025913811747e-01   5.38851217929716e+02
-          31    1.34621265930532e+00   7.76316933528886e-01   2.84947862888215e-01   5.34297358565785e+02
-          32    1.34902315734536e+00   7.75253602708452e-01   2.86884777318454e-01   5.29713562090754e+02
-          33    1.35183826184705e+00   7.74189860151053e-01   2.88824200847999e-01   5.25142048506814e+02
-          34    1.35463932124803e+00   7.73123014003399e-01   2.90758153622317e-01   5.20613007098999e+02
-          35    1.35741399693370e+00   7.72049585724153e-01   2.92682205604773e-01   5.16145964170904e+02
-          36    1.36015191430312e+00   7.70969409776841e-01   2.94591252263138e-01   5.11756965962457e+02
-          37    1.36284844752086e+00   7.69882621269089e-01   2.96482913125885e-01   5.07452626033224e+02
-          38    1.36550633377150e+00   7.68789799122227e-01   2.98358267324635e-01   5.03227765605108e+02
-          39    1.36813616323915e+00   7.67687297851399e-01   3.00224432693875e-01   4.99064885257678e+02
-          40    1.37074503648023e+00   7.66575883577770e-01   3.02084576451228e-01   4.94952261392840e+02
+          20    1.32181389515089e+00   7.88137124173523e-01   2.66838385488681e-01   5.74920491013018e+02
+          21    1.32333379674818e+00   7.87084482986033e-01   2.68124656881075e-01   5.72346438279035e+02
+          22    1.32499839124466e+00   7.86008876290375e-01   2.69494757477142e-01   5.69533964777875e+02
+          23    1.32681184012969e+00   7.84922541553355e-01   2.70944649288165e-01   5.66477873236975e+02
+          24    1.32877559786870e+00   7.83833437924381e-01   2.72471079972162e-01   5.63177747520644e+02
+          25    1.33088869873200e+00   7.82746164488178e-01   2.74071267121913e-01   5.59637416855689e+02
+          26    1.33314746760270e+00   7.81663238263683e-01   2.75742114669510e-01   5.55865374955858e+02
+          27    1.33554620760856e+00   7.80586034069416e-01   2.77480086769571e-01   5.51873552779211e+02
+          28    1.33807340699972e+00   7.79514183311332e-01   2.79279611844194e-01   5.47683518151198e+02
+          29    1.34071057112203e+00   7.78446384197606e-01   2.81132093462213e-01   5.43328188787797e+02
+          30    1.34343293513543e+00   7.77381292167439e-01   2.83025821483994e-01   5.38850388331101e+02
+          31    1.34621317703833e+00   7.76317573396639e-01   2.84947801820848e-01   5.34296512347885e+02
+          32    1.34902367067986e+00   7.75254208211446e-01   2.86884731234206e-01   5.29712726668906e+02
+          33    1.35183875283284e+00   7.74190442906884e-01   2.88824154962976e-01   5.25141252911617e+02
+          34    1.35463984997394e+00   7.73123560664191e-01   2.90758144654875e-01   5.20612154052072e+02
+          35    1.35741455263540e+00   7.72050165621536e-01   2.92682193506932e-01   5.16145071455954e+02
+          36    1.36015240719051e+00   7.70969951120031e-01   2.94591228035240e-01   5.11756177530122e+02
+          37    1.36284893698458e+00   7.69883160146789e-01   2.96482888418898e-01   5.07451846377093e+02
+          38    1.36550681080549e+00   7.68790336066830e-01   2.98358237369330e-01   5.03227008917776e+02
+          39    1.36813656905167e+00   7.67687773412253e-01   3.00224397819710e-01   4.99064244212241e+02
+          40    1.37074535677248e+00   7.66576095305755e-01   3.02084630733364e-01   4.94951757529238e+02
diff --git a/namd/tests/interface/006_multiple_maps/namd-version.txt b/namd/tests/interface/006_multiple_maps/namd-version.txt
index 5b65823d6..6aa679033 100644
--- a/namd/tests/interface/006_multiple_maps/namd-version.txt
+++ b/namd/tests/interface/006_multiple_maps/namd-version.txt
@@ -1,3 +1,3 @@
-Info: NAMD 2.14b1 for Linux-x86_64-multicore
-colvars: Initializing the collective variables module, version "2020-04-24".
-colvars: Using NAMD interface, version "2020-04-17".
+Info: NAMD 3.1alpha1 for Linux-x86_64-multicore
+colvars: Initializing the collective variables module, version 2024-09-17.
+colvars: Using NAMD interface, version "2023-12-05".
diff --git a/namd/tests/interface/007_map_total_internal/AutoDiff/test.colvars.out b/namd/tests/interface/007_map_total_internal/AutoDiff/test.colvars.out
index 85a1f2a07..f6ef40911 100644
--- a/namd/tests/interface/007_map_total_internal/AutoDiff/test.colvars.out
+++ b/namd/tests/interface/007_map_total_internal/AutoDiff/test.colvars.out
@@ -1,17 +1,19 @@
 colvars: ----------------------------------------------------------------------
 colvars: Please cite Fiorin et al, Mol Phys 2013:
-colvars:  https://dx.doi.org/10.1080/00268976.2013.813594
-colvars: in any publication based on this calculation.
-colvars: SMP parallelism is enabled; if needed, use "smp off" to override this.
+colvars:   https://doi.org/10.1080/00268976.2013.813594
+colvars: as well as all other papers listed below for individual features used.
 colvars: This version was built with the C++11 standard or higher.
+colvars: Summary of compile-time features available in this build:
+colvars:   - SMP parallelism: enabled (num. threads = 4)
+colvars:   - Lepton custom functions: available
+colvars:   - Tcl interpreter: available
+colvars: Redefining the Tcl "cv" command to the new script interface.
 colvars: The restart output state file will be "test.tmp.colvars.state".
 colvars: The final output state file will be "test.colvars.state".
-colvars: Opening trajectory file "test.colvars.traj".
-colvars: Redefining the Tcl "cv" command to the new script interface.
 colvars: ----------------------------------------------------------------------
 colvars: Reading new configuration from file "test.in":
 colvars: # units = "" [default]
-colvars: # indexFile = "index.ndx"
+colvars: # indexFile = "../Common/da.ndx"
 colvars: The following index groups are currently defined:
 colvars:   Protein (104 atoms)
 colvars:   Protein_noH (51 atoms)
@@ -46,6 +48,7 @@ colvars: # colvarsTrajFrequency = 1
 colvars: # colvarsRestartFrequency = 10 [default]
 colvars: # scriptedColvarForces = off [default]
 colvars: # scriptingAfterBiases = off [default]
+colvars: # sourceTclFile = "" [default]
 colvars: ----------------------------------------------------------------------
 colvars:   Initializing a new collective variable.
 colvars:   # name = "numatoms"
@@ -57,26 +60,27 @@ colvars:     # period = 0 [default]
 colvars:     # wrapAround = 0 [default]
 colvars:     # forceNoPBC = off [default]
 colvars:     # scalable = on [default]
-colvars:     # mapName = "map"
-colvars:     # mapID = -1 [default]
+colvars:     # mapName = "" [default]
+colvars:     # mapID = 0
 colvars:       Initializing atom group "atoms".
 colvars:       # name = "" [default]
-colvars:       # centerReference = off [default]
-colvars:       # rotateReference = off [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
 colvars:       # atomsOfGroup = "" [default]
 colvars:       # indexGroup = "Protein"
 colvars:       # psfSegID =  [default]
 colvars:       # atomsFile = "" [default]
 colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
-colvars:       # enableForces = on [default]
 colvars:       # enableFitGradients = on [default]
 colvars:       # printAtomIDs = off [default]
 colvars:       Atom group "atoms" defined with 104 atoms requested: total mass = 727.821, total charge = 6.70552e-08.
+colvars:     # atomWeights =  [default]
 colvars:   All components initialized.
 colvars:   # timeStepFactor = 1 [default]
 colvars:   # width = 2
 colvars:   # lowerBoundary = 0 [default]
-colvars:   # upperBoundary = 0 [default]
+colvars:   # upperBoundary = 2 [default]
 colvars:   # hardLowerBoundary = off [default]
 colvars:   # hardUpperBoundary = off [default]
 colvars:   # expandBoundaries = off [default]
@@ -99,29 +103,29 @@ colvars:     # period = 0 [default]
 colvars:     # wrapAround = 0 [default]
 colvars:     # forceNoPBC = off [default]
 colvars:     # scalable = on [default]
-colvars:     # mapName = "map"
-colvars:     # mapID = -1 [default]
+colvars:     # mapName = "" [default]
+colvars:     # mapID = 0
 colvars:       Initializing atom group "atoms".
 colvars:       # name = "" [default]
-colvars:       # centerReference = on
-colvars:       # rotateReference = on
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = on
+colvars:       # rotateToReference = on
 colvars:       # atomsOfGroup = "" [default]
 colvars:       # indexGroup = "Protein"
 colvars:       # psfSegID =  [default]
 colvars:       # atomsFile = "" [default]
 colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
-colvars:       # enableForces = on [default]
 colvars:       Within atom group "atoms":
 colvars:       Initializing atom group "fittingGroup".
 colvars:       # name = "" [default]
-colvars:       # centerReference = off [default]
-colvars:       # rotateReference = off [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
 colvars:       # atomsOfGroup = "" [default]
 colvars:       # indexGroup = "" [default]
 colvars:       # psfSegID =  [default]
 colvars:       # atomsFile = "" [default]
 colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
-colvars:       # enableForces = on [default]
 colvars:       # enableFitGradients = on [default]
 colvars:       # printAtomIDs = off [default]
 colvars:       Atom group "fittingGroup" defined with 5 atoms requested: total mass = 60.055, total charge = 0.35.
@@ -133,11 +137,12 @@ colvars:       Warning: atom group "atoms" will be aligned to a fixed orientatio
 colvars:       # enableFitGradients = on [default]
 colvars:       # printAtomIDs = off [default]
 colvars:       Atom group "atoms" defined with 104 atoms requested: total mass = 727.821, total charge = 6.70552e-08.
+colvars:     # atomWeights =  [default]
 colvars:   All components initialized.
 colvars:   # timeStepFactor = 1 [default]
 colvars:   # width = 2
 colvars:   # lowerBoundary = 0 [default]
-colvars:   # upperBoundary = 0 [default]
+colvars:   # upperBoundary = 2 [default]
 colvars:   # hardLowerBoundary = off [default]
 colvars:   # hardUpperBoundary = off [default]
 colvars:   # expandBoundaries = off [default]
@@ -162,11 +167,12 @@ colvars:     # forceNoPBC = off [default]
 colvars:     # scalable = on [default]
 colvars:     # mapName = "map"
 colvars:     # mapID = -1 [default]
+colvars:     # atomWeights =  [default]
 colvars:   All components initialized.
 colvars:   # timeStepFactor = 1 [default]
 colvars:   # width = 2
 colvars:   # lowerBoundary = 0 [default]
-colvars:   # upperBoundary = 0 [default]
+colvars:   # upperBoundary = 2 [default]
 colvars:   # hardLowerBoundary = off [default]
 colvars:   # hardUpperBoundary = off [default]
 colvars:   # expandBoundaries = off [default]
@@ -194,6 +200,7 @@ colvars:   # centers = { 50 }
 colvars:   # targetCenters = { 50 } [default]
 colvars:   # outputCenters = off [default]
 colvars:   # forceConstant = 0.2
+colvars:   # decoupling = off [default]
 colvars:   # targetForceConstant = -1 [default]
 colvars:   The force constant for colvar "numatoms" will be rescaled to 0.05 according to the specified width (2).
 colvars: ----------------------------------------------------------------------
@@ -205,14 +212,37 @@ colvars: Updating NAMD interface:
 colvars: updating atomic data (104 atoms).
 colvars: updating group data (0 scalable groups, 0 atoms in total).
 colvars: updating grid object data (1 grid objects in total).
+colvars: 
+colvars: SUMMARY OF COLVARS FEATURES USED SO FAR AND THEIR CITATIONS:
+colvars: 
+colvars: - Colvars module:
+colvars: - Colvars-NAMD interface:
+colvars: - Harmonic colvar bias implementation:
+colvars: - Moving frame of reference:
+colvars: - Optimal rotation via flexible fitting:
+colvars:   Fiorin2013 https://doi.org/10.1080/00268976.2013.813594
+colvars: 
+colvars: - Volumetric map-based collective variables:
+colvars: - mapTotal colvar component:
+colvars:   Fiorin2020 https://doi.org/10.1002/jcc.26075
+colvars: 
+colvars: - NAMD engine:
+colvars:   Phillips2020 https://doi.org/10.1063/5.0014475
+colvars: 
+colvars: - GridForces volumetric map implementation for NAMD:
+colvars:   Wells2007 https://doi.org/10.1063/1.2770738
+colvars: 
+colvars: updating target temperature (T = 0 K).
 colvars: Updating NAMD interface:
 colvars: updating atomic data (104 atoms).
 colvars: updating group data (0 scalable groups, 0 atoms in total).
 colvars: updating grid object data (1 grid objects in total).
+colvars: updating target temperature (T = 0 K).
+colvars: Current simulation parameters: initial step = 0, integration timestep = 1
+colvars: Updating atomic parameters (masses, charges, etc).
 colvars: Re-initialized atom group for variable "numatoms":0/0. 104 atoms: total mass = 727.821, total charge = 6.70552e-08.
 colvars: Re-initialized atom group for variable "numatoms_rot":0/0. 104 atoms: total mass = 727.821, total charge = 6.70552e-08.
 colvars: The restart output state file will be "test.tmp.colvars.state".
-colvars: The final output state file will be "test.colvars.state".
 colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
 colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
 colvars: Saving collective variables state to "test.tmp.colvars.state".
diff --git a/namd/tests/interface/007_map_total_internal/AutoDiff/test.colvars.state.stripped b/namd/tests/interface/007_map_total_internal/AutoDiff/test.colvars.state.stripped
index 46b43c5dc..fa4dfd17f 100644
--- a/namd/tests/interface/007_map_total_internal/AutoDiff/test.colvars.state.stripped
+++ b/namd/tests/interface/007_map_total_internal/AutoDiff/test.colvars.state.stripped
@@ -5,17 +5,17 @@ configuration {
 
 colvar {
   name numatoms
-  x  5.06628721207380e+01
+  x       50.662878323346
 }
 
 colvar {
   name numatoms_rot
-  x  1.99557660952032e+01
+  x       19.955760106091
 }
 
 colvar {
   name numatoms_ref
-  x  5.06628721207380e+01
+  x       50.662878323346
 }
 
 restraint {
diff --git a/namd/tests/interface/007_map_total_internal/AutoDiff/test.colvars.traj b/namd/tests/interface/007_map_total_internal/AutoDiff/test.colvars.traj
index 7526a913c..355fb7527 100644
--- a/namd/tests/interface/007_map_total_internal/AutoDiff/test.colvars.traj
+++ b/namd/tests/interface/007_map_total_internal/AutoDiff/test.colvars.traj
@@ -1,22 +1,22 @@
 # step         numatoms               numatoms_rot           numatoms_ref          
-           0    5.06517575196922e+01   2.01770295134374e+01   5.06517575196922e+01 
-           1    5.06642999276519e+01   2.01843305749717e+01   5.06642999276519e+01 
-           2    5.06789279319346e+01   2.01937458643170e+01   5.06789279319346e+01 
-           3    5.06945880595595e+01   2.02038971806796e+01   5.06945880595595e+01 
-           4    5.07104787509888e+01   2.02134842967134e+01   5.07104787509888e+01 
-           5    5.07257844172418e+01   2.02213649862006e+01   5.07257844172418e+01 
-           6    5.07395196948200e+01   2.02267636556153e+01   5.07395196948200e+01 
-           7    5.07509968839586e+01   2.02292399335784e+01   5.07509968839586e+01 
-           8    5.07596641108394e+01   2.02284595291821e+01   5.07596641108394e+01 
-           9    5.07652185037732e+01   2.02240951498825e+01   5.07652185037732e+01 
-          10    5.07673678919673e+01   2.02157607134250e+01   5.07673678919673e+01 
-          11    5.07662301473320e+01   2.02031169452857e+01   5.07662301473320e+01 
-          12    5.07621907610446e+01   2.01859487296579e+01   5.07621907610446e+01 
-          13    5.07555904835463e+01   2.01643336797260e+01   5.07555904835463e+01 
-          14    5.07466585338116e+01   2.01387202398946e+01   5.07466585338116e+01 
-          15    5.07355608046055e+01   2.01098980190180e+01   5.07355608046055e+01 
-          16    5.07224145829678e+01   2.00788468331907e+01   5.07224145829678e+01 
-          17    5.07075613699853e+01   2.00468126550277e+01   5.07075613699853e+01 
-          18    5.06917421631515e+01   2.00149907547247e+01   5.06917421631515e+01 
-          19    5.06763674989343e+01   1.99843857549658e+01   5.06763674989343e+01 
-          20    5.06628721207380e+01   1.99557660952032e+01   5.06628721207380e+01 
+           0    5.06517716888338e+01   2.01770288070438e+01   5.06517716888338e+01 
+           1    5.06643148008734e+01   2.01843291142832e+01   5.06643148008734e+01 
+           2    5.06789378952235e+01   2.01937448853969e+01   5.06789378952235e+01 
+           3    5.06945951227099e+01   2.02038961324306e+01   5.06945951227099e+01 
+           4    5.07104871347547e+01   2.02134840175868e+01   5.07104871347547e+01 
+           5    5.07257895618677e+01   2.02213644361127e+01   5.07257895618677e+01 
+           6    5.07395285051316e+01   2.02267629740834e+01   5.07395285051316e+01 
+           7    5.07510036230087e+01   2.02292400071451e+01   5.07510036230087e+01 
+           8    5.07596710026264e+01   2.02284596365944e+01   5.07596710026264e+01 
+           9    5.07652288600802e+01   2.02240937688553e+01   5.07652288600802e+01 
+          10    5.07673773095012e+01   2.02157594076139e+01   5.07673773095012e+01 
+          11    5.07662394531071e+01   2.02031163319502e+01   5.07662394531071e+01 
+          12    5.07621985226870e+01   2.01859484930824e+01   5.07621985226870e+01 
+          13    5.07555993944407e+01   2.01643337388318e+01   5.07555993944407e+01 
+          14    5.07466665655375e+01   2.01387211964370e+01   5.07466665655375e+01 
+          15    5.07355663813651e+01   2.01098922983164e+01   5.07355663813651e+01 
+          16    5.07224210165441e+01   2.00788399958365e+01   5.07224210165441e+01 
+          17    5.07075690291822e+01   2.00468053623736e+01   5.07075690291822e+01 
+          18    5.06917488873005e+01   2.00149842036071e+01   5.06917488873005e+01 
+          19    5.06763749085367e+01   1.99843794098160e+01   5.06763749085367e+01 
+          20    5.06628783233464e+01   1.99557601060906e+01   5.06628783233464e+01 
diff --git a/namd/tests/interface/007_map_total_internal/AutoDiff/test.restart.colvars.out b/namd/tests/interface/007_map_total_internal/AutoDiff/test.restart.colvars.out
index cc1eaa1f9..6233ad5de 100644
--- a/namd/tests/interface/007_map_total_internal/AutoDiff/test.restart.colvars.out
+++ b/namd/tests/interface/007_map_total_internal/AutoDiff/test.restart.colvars.out
@@ -1,17 +1,19 @@
 colvars: ----------------------------------------------------------------------
 colvars: Please cite Fiorin et al, Mol Phys 2013:
-colvars:  https://dx.doi.org/10.1080/00268976.2013.813594
-colvars: in any publication based on this calculation.
-colvars: SMP parallelism is enabled; if needed, use "smp off" to override this.
+colvars:   https://doi.org/10.1080/00268976.2013.813594
+colvars: as well as all other papers listed below for individual features used.
 colvars: This version was built with the C++11 standard or higher.
+colvars: Summary of compile-time features available in this build:
+colvars:   - SMP parallelism: enabled (num. threads = 4)
+colvars:   - Lepton custom functions: available
+colvars:   - Tcl interpreter: available
+colvars: Redefining the Tcl "cv" command to the new script interface.
 colvars: The restart output state file will be "test.restart.tmp.colvars.state".
 colvars: The final output state file will be "test.restart.colvars.state".
-colvars: Opening trajectory file "test.restart.colvars.traj".
-colvars: Redefining the Tcl "cv" command to the new script interface.
 colvars: ----------------------------------------------------------------------
 colvars: Reading new configuration from file "test.in":
 colvars: # units = "" [default]
-colvars: # indexFile = "index.ndx"
+colvars: # indexFile = "../Common/da.ndx"
 colvars: The following index groups are currently defined:
 colvars:   Protein (104 atoms)
 colvars:   Protein_noH (51 atoms)
@@ -46,6 +48,7 @@ colvars: # colvarsTrajFrequency = 1
 colvars: # colvarsRestartFrequency = 10 [default]
 colvars: # scriptedColvarForces = off [default]
 colvars: # scriptingAfterBiases = off [default]
+colvars: # sourceTclFile = "" [default]
 colvars: ----------------------------------------------------------------------
 colvars:   Initializing a new collective variable.
 colvars:   # name = "numatoms"
@@ -57,26 +60,27 @@ colvars:     # period = 0 [default]
 colvars:     # wrapAround = 0 [default]
 colvars:     # forceNoPBC = off [default]
 colvars:     # scalable = on [default]
-colvars:     # mapName = "map"
-colvars:     # mapID = -1 [default]
+colvars:     # mapName = "" [default]
+colvars:     # mapID = 0
 colvars:       Initializing atom group "atoms".
 colvars:       # name = "" [default]
-colvars:       # centerReference = off [default]
-colvars:       # rotateReference = off [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
 colvars:       # atomsOfGroup = "" [default]
 colvars:       # indexGroup = "Protein"
 colvars:       # psfSegID =  [default]
 colvars:       # atomsFile = "" [default]
 colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
-colvars:       # enableForces = on [default]
 colvars:       # enableFitGradients = on [default]
 colvars:       # printAtomIDs = off [default]
 colvars:       Atom group "atoms" defined with 104 atoms requested: total mass = 727.821, total charge = 6.70552e-08.
+colvars:     # atomWeights =  [default]
 colvars:   All components initialized.
 colvars:   # timeStepFactor = 1 [default]
 colvars:   # width = 2
 colvars:   # lowerBoundary = 0 [default]
-colvars:   # upperBoundary = 0 [default]
+colvars:   # upperBoundary = 2 [default]
 colvars:   # hardLowerBoundary = off [default]
 colvars:   # hardUpperBoundary = off [default]
 colvars:   # expandBoundaries = off [default]
@@ -99,29 +103,29 @@ colvars:     # period = 0 [default]
 colvars:     # wrapAround = 0 [default]
 colvars:     # forceNoPBC = off [default]
 colvars:     # scalable = on [default]
-colvars:     # mapName = "map"
-colvars:     # mapID = -1 [default]
+colvars:     # mapName = "" [default]
+colvars:     # mapID = 0
 colvars:       Initializing atom group "atoms".
 colvars:       # name = "" [default]
-colvars:       # centerReference = on
-colvars:       # rotateReference = on
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = on
+colvars:       # rotateToReference = on
 colvars:       # atomsOfGroup = "" [default]
 colvars:       # indexGroup = "Protein"
 colvars:       # psfSegID =  [default]
 colvars:       # atomsFile = "" [default]
 colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
-colvars:       # enableForces = on [default]
 colvars:       Within atom group "atoms":
 colvars:       Initializing atom group "fittingGroup".
 colvars:       # name = "" [default]
-colvars:       # centerReference = off [default]
-colvars:       # rotateReference = off [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
 colvars:       # atomsOfGroup = "" [default]
 colvars:       # indexGroup = "" [default]
 colvars:       # psfSegID =  [default]
 colvars:       # atomsFile = "" [default]
 colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
-colvars:       # enableForces = on [default]
 colvars:       # enableFitGradients = on [default]
 colvars:       # printAtomIDs = off [default]
 colvars:       Atom group "fittingGroup" defined with 5 atoms requested: total mass = 60.055, total charge = 0.35.
@@ -133,11 +137,12 @@ colvars:       Warning: atom group "atoms" will be aligned to a fixed orientatio
 colvars:       # enableFitGradients = on [default]
 colvars:       # printAtomIDs = off [default]
 colvars:       Atom group "atoms" defined with 104 atoms requested: total mass = 727.821, total charge = 6.70552e-08.
+colvars:     # atomWeights =  [default]
 colvars:   All components initialized.
 colvars:   # timeStepFactor = 1 [default]
 colvars:   # width = 2
 colvars:   # lowerBoundary = 0 [default]
-colvars:   # upperBoundary = 0 [default]
+colvars:   # upperBoundary = 2 [default]
 colvars:   # hardLowerBoundary = off [default]
 colvars:   # hardUpperBoundary = off [default]
 colvars:   # expandBoundaries = off [default]
@@ -162,11 +167,12 @@ colvars:     # forceNoPBC = off [default]
 colvars:     # scalable = on [default]
 colvars:     # mapName = "map"
 colvars:     # mapID = -1 [default]
+colvars:     # atomWeights =  [default]
 colvars:   All components initialized.
 colvars:   # timeStepFactor = 1 [default]
 colvars:   # width = 2
 colvars:   # lowerBoundary = 0 [default]
-colvars:   # upperBoundary = 0 [default]
+colvars:   # upperBoundary = 2 [default]
 colvars:   # hardLowerBoundary = off [default]
 colvars:   # hardUpperBoundary = off [default]
 colvars:   # expandBoundaries = off [default]
@@ -194,6 +200,7 @@ colvars:   # centers = { 50 }
 colvars:   # targetCenters = { 50 } [default]
 colvars:   # outputCenters = off [default]
 colvars:   # forceConstant = 0.2
+colvars:   # decoupling = off [default]
 colvars:   # targetForceConstant = -1 [default]
 colvars:   The force constant for colvar "numatoms" will be rescaled to 0.05 according to the specified width (2).
 colvars: ----------------------------------------------------------------------
@@ -205,21 +212,44 @@ colvars: Updating NAMD interface:
 colvars: updating atomic data (104 atoms).
 colvars: updating group data (0 scalable groups, 0 atoms in total).
 colvars: updating grid object data (1 grid objects in total).
+colvars: 
+colvars: SUMMARY OF COLVARS FEATURES USED SO FAR AND THEIR CITATIONS:
+colvars: 
+colvars: - Colvars module:
+colvars: - Colvars-NAMD interface:
+colvars: - Harmonic colvar bias implementation:
+colvars: - Moving frame of reference:
+colvars: - Optimal rotation via flexible fitting:
+colvars:   Fiorin2013 https://doi.org/10.1080/00268976.2013.813594
+colvars: 
+colvars: - Volumetric map-based collective variables:
+colvars: - mapTotal colvar component:
+colvars:   Fiorin2020 https://doi.org/10.1002/jcc.26075
+colvars: 
+colvars: - NAMD engine:
+colvars:   Phillips2020 https://doi.org/10.1063/5.0014475
+colvars: 
+colvars: - GridForces volumetric map implementation for NAMD:
+colvars:   Wells2007 https://doi.org/10.1063/1.2770738
+colvars: 
+colvars: updating target temperature (T = 0 K).
 colvars: ----------------------------------------------------------------------
-colvars: Loading state from file "test.colvars.state".
+colvars: Loading state from text file "test.colvars.state".
 colvars:   Restarting collective variable "numatoms" from value: 50.6629
 colvars:   Restarting collective variable "numatoms_rot" from value: 19.9558
 colvars:   Restarting collective variable "numatoms_ref" from value: 50.6629
-colvars:   Restarting harmonic bias "harmonic1" from step number 20.
+colvars:   Restarted harmonic bias "harmonic1" with step number 20.
 colvars: ----------------------------------------------------------------------
 colvars: Updating NAMD interface:
 colvars: updating atomic data (104 atoms).
 colvars: updating group data (0 scalable groups, 0 atoms in total).
 colvars: updating grid object data (1 grid objects in total).
+colvars: updating target temperature (T = 0 K).
+colvars: Current simulation parameters: initial step = 20, integration timestep = 1
+colvars: Updating atomic parameters (masses, charges, etc).
 colvars: Re-initialized atom group for variable "numatoms":0/0. 104 atoms: total mass = 727.821, total charge = 6.70552e-08.
 colvars: Re-initialized atom group for variable "numatoms_rot":0/0. 104 atoms: total mass = 727.821, total charge = 6.70552e-08.
 colvars: The restart output state file will be "test.restart.tmp.colvars.state".
-colvars: The final output state file will be "test.restart.colvars.state".
 colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.colvars.traj".
 colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.colvars.traj".
 colvars: Saving collective variables state to "test.restart.tmp.colvars.state".
diff --git a/namd/tests/interface/007_map_total_internal/AutoDiff/test.restart.colvars.state.stripped b/namd/tests/interface/007_map_total_internal/AutoDiff/test.restart.colvars.state.stripped
index 5ac39b7a8..b96fc2e48 100644
--- a/namd/tests/interface/007_map_total_internal/AutoDiff/test.restart.colvars.state.stripped
+++ b/namd/tests/interface/007_map_total_internal/AutoDiff/test.restart.colvars.state.stripped
@@ -5,17 +5,17 @@ configuration {
 
 colvar {
   name numatoms
-  x  5.01673023067415e+01
+  x       50.167306933552
 }
 
 colvar {
   name numatoms_rot
-  x  1.96190860426341e+01
+  x       19.619083014632
 }
 
 colvar {
   name numatoms_ref
-  x  5.01673023067415e+01
+  x       50.167306933552
 }
 
 restraint {
diff --git a/namd/tests/interface/007_map_total_internal/AutoDiff/test.restart.colvars.traj b/namd/tests/interface/007_map_total_internal/AutoDiff/test.restart.colvars.traj
index 3faf104e9..d64059682 100644
--- a/namd/tests/interface/007_map_total_internal/AutoDiff/test.restart.colvars.traj
+++ b/namd/tests/interface/007_map_total_internal/AutoDiff/test.restart.colvars.traj
@@ -1,22 +1,22 @@
 # step         numatoms               numatoms_rot           numatoms_ref          
-          20    5.06628721207380e+01   1.99557660952032e+01   5.06628721207380e+01 
-          21    5.06524273268878e+01   1.99296087794555e+01   5.06524273268878e+01 
-          22    5.06455445662141e+01   1.99059675278786e+01   5.06455445662141e+01 
-          23    5.06419908143580e+01   1.98843517200421e+01   5.06419908143580e+01 
-          24    5.06406837888062e+01   1.98640745095145e+01   5.06406837888062e+01 
-          25    5.06395369693637e+01   1.98440915231467e+01   5.06395369693637e+01 
-          26    5.06362216956913e+01   1.98257476314202e+01   5.06362216956913e+01 
-          27    5.06286801546812e+01   1.98048617019701e+01   5.06286801546812e+01 
-          28    5.06148089617491e+01   1.97839549465107e+01   5.06148089617491e+01 
-          29    5.05931192599237e+01   1.97637992634232e+01   5.05931192599237e+01 
-          30    5.05629946291447e+01   1.97452153663512e+01   5.05629946291447e+01 
-          31    5.05247787106782e+01   1.97287612106265e+01   5.05247787106782e+01 
-          32    5.04798152558506e+01   1.97145576721301e+01   5.04798152558506e+01 
-          33    5.04303130898625e+01   1.97020908897907e+01   5.04303130898625e+01 
-          34    5.03789391908795e+01   1.96905407908171e+01   5.03789391908795e+01 
-          35    5.03285725582391e+01   1.96790245122938e+01   5.03285725582391e+01 
-          36    5.02819653376937e+01   1.96668252900599e+01   5.02819653376937e+01 
-          37    5.02413368560374e+01   1.96538983686878e+01   5.02413368560374e+01 
-          38    5.02084177769721e+01   1.96409041557117e+01   5.02084177769721e+01 
-          39    5.01839407384396e+01   1.96289455688730e+01   5.01839407384396e+01 
-          40    5.01673023067415e+01   1.96190860426341e+01   5.01673023067415e+01 
+          20    5.06628783233464e+01   1.99557601060906e+01   5.06628783233464e+01 
+          21    5.06524291113019e+01   1.99295999431388e+01   5.06524291113019e+01 
+          22    5.06455480828881e+01   1.99059600572891e+01   5.06455480828881e+01 
+          23    5.06419948190451e+01   1.98843504225079e+01   5.06419948190451e+01 
+          24    5.06406889632344e+01   1.98640713178183e+01   5.06406889632344e+01 
+          25    5.06395444050431e+01   1.98440883968515e+01   5.06395444050431e+01 
+          26    5.06362328864634e+01   1.98257450644023e+01   5.06362328864634e+01 
+          27    5.06286914572120e+01   1.98048599139563e+01   5.06286914572120e+01 
+          28    5.06148237995803e+01   1.97839531219972e+01   5.06148237995803e+01 
+          29    5.05931343920529e+01   1.97637973664941e+01   5.05931343920529e+01 
+          30    5.05630110725760e+01   1.97452136700408e+01   5.05630110725760e+01 
+          31    5.05247950330377e+01   1.97287592235693e+01   5.05247950330377e+01 
+          32    5.04798327796161e+01   1.97145553967271e+01   5.04798327796161e+01 
+          33    5.04303352385759e+01   1.97020887746121e+01   5.04303352385759e+01 
+          34    5.03789604939520e+01   1.96905388395189e+01   5.03789604939520e+01 
+          35    5.03285941705108e+01   1.96790220145540e+01   5.03285941705108e+01 
+          36    5.02819766011089e+01   1.96668229293236e+01   5.02819766011089e+01 
+          37    5.02413477040827e+01   1.96538955380502e+01   5.02413477040827e+01 
+          38    5.02084264643490e+01   1.96409010105931e+01   5.02084264643490e+01 
+          39    5.01839475296438e+01   1.96289437170126e+01   5.01839475296438e+01 
+          40    5.01673069335520e+01   1.96190830146320e+01   5.01673069335520e+01 
diff --git a/namd/tests/interface/007_map_total_internal/namd-version.txt b/namd/tests/interface/007_map_total_internal/namd-version.txt
index 402dbcc14..6aa679033 100644
--- a/namd/tests/interface/007_map_total_internal/namd-version.txt
+++ b/namd/tests/interface/007_map_total_internal/namd-version.txt
@@ -1,3 +1,3 @@
-Info: NAMD 2.14b1 for Linux-x86_64-multicore
-colvars: Initializing the collective variables module, version "2020-06-02".
-colvars: Using NAMD interface, version "2020-05-04".
+Info: NAMD 3.1alpha1 for Linux-x86_64-multicore
+colvars: Initializing the collective variables module, version 2024-09-17.
+colvars: Using NAMD interface, version "2023-12-05".
diff --git a/namd/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed-fit-forces/AutoDiff/test.colvars.out b/namd/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed-fit-forces/AutoDiff/test.colvars.out
new file mode 100644
index 000000000..56e5917b5
--- /dev/null
+++ b/namd/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed-fit-forces/AutoDiff/test.colvars.out
@@ -0,0 +1,10164 @@
+colvars: ----------------------------------------------------------------------
+colvars: Please cite Fiorin et al, Mol Phys 2013:
+colvars:   https://doi.org/10.1080/00268976.2013.813594
+colvars: as well as all other papers listed below for individual features used.
+colvars: This version was built with the C++11 standard or higher.
+colvars: Summary of compile-time features available in this build:
+colvars:   - SMP parallelism: enabled (num. threads = 4)
+colvars:   - Multiple replicas: enabled (replica number 1 of 1)
+colvars:   - Lepton custom functions: available
+colvars:   - Tcl interpreter: available
+colvars: Called colvarcript::init_commands()
+colvars: Defined command "cv_addenergy", with help string:
+colvars: Add an energy to the MD engine (no effect in VMD)
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: E : float - Amount of energy to add
+colvars: Defined command "cv_bias", with help string:
+colvars: Prefix for bias-specific commands
+colvars: Defined command "cv_colvar", with help string:
+colvars: Prefix for colvar-specific commands
+colvars: Defined command "cv_config", with help string:
+colvars: Read configuration from the given string
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: conf : string - Configuration string
+colvars: Defined command "cv_configfile", with help string:
+colvars: Read configuration from a file
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: conf_file : string - Path to configuration file
+colvars: Defined command "cv_delete", with help string:
+colvars: Delete this Colvars module instance (VMD only)
+colvars: Defined command "cv_featurereport", with help string:
+colvars: Return a summary of Colvars features used so far and their citations
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: report : string - Feature report and citations
+colvars: 
+colvars: Defined command "cv_frame", with help string:
+colvars: Get or set current frame number (VMD only)
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: frame : integer - Frame number (optional)
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: frame : integer - Frame number
+colvars: 
+colvars: Defined command "cv_getatomappliedforces", with help string:
+colvars: Get the list of forces applied by Colvars to atoms
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: forces : array of arrays of floats - Atomic forces
+colvars: 
+colvars: Defined command "cv_getatomappliedforcesmax", with help string:
+colvars: Get the maximum norm of forces applied by Colvars to atoms
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: force : float - Maximum atomic force
+colvars: 
+colvars: Defined command "cv_getatomappliedforcesmaxid", with help string:
+colvars: Get the atom ID with the largest applied force
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: id : int - ID of the atom with the maximum atomic force
+colvars: 
+colvars: Defined command "cv_getatomappliedforcesrms", with help string:
+colvars: Get the root-mean-square norm of forces applied by Colvars to atoms
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: force : float - RMS atomic force
+colvars: 
+colvars: Defined command "cv_resetatomappliedforces", with help string:
+colvars: Reset forces applied by Colvars to atoms
+colvars: Defined command "cv_getatomids", with help string:
+colvars: Get the list of indices of atoms used in Colvars
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: indices : array of ints - Atom indices
+colvars: 
+colvars: Defined command "cv_getatomcharges", with help string:
+colvars: Get the list of charges of atoms used in Colvars
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: charges : array of floats - Atomic charges
+colvars: 
+colvars: Defined command "cv_getatommasses", with help string:
+colvars: Get the list of masses of atoms used in Colvars
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: masses : array of floats - Atomic masses
+colvars: 
+colvars: Defined command "cv_getatompositions", with help string:
+colvars: Get the list of cached positions of atoms used in Colvars
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: positions : array of arrays of floats - Atomic positions
+colvars: 
+colvars: Defined command "cv_getatomtotalforces", with help string:
+colvars: Get the list of cached total forces of atoms used in Colvars
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: forces : array of arrays of floats - Atomic total foces
+colvars: 
+colvars: Defined command "cv_getconfig", with help string:
+colvars: Get the module's configuration string read so far
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: conf : string - Current configuration string
+colvars: 
+colvars: Defined command "cv_getenergy", with help string:
+colvars: Get the current Colvars energy
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: E : float - Amount of energy (internal units)
+colvars: 
+colvars: Defined command "cv_getnumactiveatomgroups", with help string:
+colvars: Get the number of atom groups that currently have positive ref counts
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: count : integer - Total number of atom groups
+colvars: 
+colvars: Defined command "cv_getnumactiveatoms", with help string:
+colvars: Get the number of atoms that currently have positive ref counts
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: count : integer - Total number of atoms
+colvars: 
+colvars: Defined command "cv_getnumatoms", with help string:
+colvars: Get the number of requested atoms, including those not in use now
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: count : integer - Total number of atoms
+colvars: 
+colvars: Defined command "cv_getstepabsolute", with help string:
+colvars: Get the current step number of the simulation (including restarts)
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: step : int - Absolute step number
+colvars: 
+colvars: Defined command "cv_getsteprelative", with help string:
+colvars: Get the current step number from the start of this job
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: step : int - Relative step number
+colvars: 
+colvars: Defined command "cv_help", with help string:
+colvars: Get the help string of the Colvars scripting interface
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: command : string - Get the help string of this specific command (optional)
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: help : string - Help string
+colvars: 
+colvars: Defined command "cv_languageversion", with help string:
+colvars: Get the C++ language version number
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: version : string - C++ language version
+colvars: 
+colvars: Defined command "cv_list", with help string:
+colvars: Return a list of all variables or biases
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: param : string - "colvars" or "biases"; default is "colvars" (optional)
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: list : sequence of strings - List of elements
+colvars: 
+colvars: Defined command "cv_listcommands", with help string:
+colvars: Get the list of script functions, prefixed with "cv_", "colvar_" or "bias_"
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: list : sequence of strings - List of commands
+colvars: 
+colvars: Defined command "cv_listindexfiles", with help string:
+colvars: Get a list of the index files loaded in this session
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: list : sequence of strings - List of index file names
+colvars: 
+colvars: Defined command "cv_listinputfiles", with help string:
+colvars: Get a list of all input/configuration files loaded in this session
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: list : sequence of strings - List of file names
+colvars: 
+colvars: Defined command "cv_load", with help string:
+colvars: Load data from a state file into all matching colvars and biases
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: prefix : string - Path to existing state file or input prefix
+colvars: Defined command "cv_loadfromstring", with help string:
+colvars: Load state data from a string into all matching colvars and biases
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: buffer : string - String buffer containing the state information
+colvars: Defined command "cv_molid", with help string:
+colvars: Get or set the molecule ID on which Colvars is defined (VMD only)
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: molid : integer - New molecule ID; -1 means undefined (optional)
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: molid : integer - Current molecule ID
+colvars: 
+colvars: Defined command "cv_printframe", with help string:
+colvars: Return the values that would be written to colvars.traj
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: values : string - The values
+colvars: 
+colvars: Defined command "cv_printframelabels", with help string:
+colvars: Return the labels that would be written to colvars.traj
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: Labels : string - The labels
+colvars: 
+colvars: Defined command "cv_reset", with help string:
+colvars: Delete all internal configuration
+colvars: Defined command "cv_resetindexgroups", with help string:
+colvars: Clear the index groups loaded so far, allowing to replace them
+colvars: Defined command "cv_save", with help string:
+colvars: Change the prefix of all output files and save them
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: prefix : string - Output prefix with trailing ".colvars.state" gets removed)
+colvars: Defined command "cv_savetostring", with help string:
+colvars: Write the Colvars state to a string and return it
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: state : string - The saved state
+colvars: 
+colvars: Defined command "cv_targettemperature", with help string:
+colvars: Get/set target temperature, overriding internally what the MD engine reports
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: T : float - New target temperature in K (internal use) (optional)
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: T : float - Current target temperature in K
+colvars: 
+colvars: Defined command "cv_timestep", with help string:
+colvars: Get/set integration timestep, overriding internally what the MD engine reports
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: dt : float - New integration timestep in MD engine units (optional)
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: dt : float - Current integration timestep in MD engine units
+colvars: 
+colvars: Defined command "cv_units", with help string:
+colvars: Get or set the current Colvars unit system
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: units : string - The new unit system (optional)
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: units : string - The current unit system
+colvars: 
+colvars: Defined command "cv_update", with help string:
+colvars: Recalculate colvars and biases
+colvars: Defined command "cv_version", with help string:
+colvars: Get the Colvars Module version string
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: version : string - Colvars version
+colvars: 
+colvars: Defined command "colvar_addforce", with help string:
+colvars: Apply the given force onto this colvar (no effects outside run)
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: force : float or array - Applied force; must match colvar dimensionality
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: force : float or array - Applied force; matches colvar dimensionality
+colvars: 
+colvars: Defined command "colvar_communicateforces", with help string:
+colvars: Communicate bias forces from this colvar to atoms
+colvars: Defined command "colvar_cvcflags", with help string:
+colvars: Enable or disable individual components by setting their active flags
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: flags : integer array - Zero/nonzero value disables/enables the CVC
+colvars: Defined command "colvar_delete", with help string:
+colvars: Delete this colvar, along with all biases that depend on it
+colvars: Defined command "colvar_get", with help string:
+colvars: Get the value of the given feature for this colvar
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: feature : string - Name of the feature
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: state : 1/0 - State of the given feature
+colvars: 
+colvars: Defined command "colvar_getappliedforce", with help string:
+colvars: Return the total of the forces applied to this colvar
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: force : float - Applied force; matches the colvar dimensionality
+colvars: 
+colvars: Defined command "colvar_resetbiasforce", with help string:
+colvars: Return the total of the forces applied to this colvar
+colvars: Defined command "colvar_getatomgroups", with help string:
+colvars: Return the atom indices used by this colvar as a list of lists
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: groups : array of arrays of ints - Atom indices
+colvars: 
+colvars: Defined command "colvar_getatomids", with help string:
+colvars: Return the list of atom indices used by this colvar
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: indices : array of ints - Atom indices
+colvars: 
+colvars: Defined command "colvar_getconfig", with help string:
+colvars: Return the configuration string of this colvar
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: conf : string - Current configuration string
+colvars: 
+colvars: Defined command "colvar_getgradients", with help string:
+colvars: Return the atomic gradients of this colvar
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: gradients : array of arrays of floats - Atomic gradients
+colvars: 
+colvars: Defined command "colvar_gettotalforce", with help string:
+colvars: Return the sum of internal and external forces to this colvar
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: force : float - Total force; matches the colvar dimensionality
+colvars: 
+colvars: Defined command "colvar_getvolmapids", with help string:
+colvars: Return the list of volumetric map indices used by this colvar
+colvars: Defined command "colvar_help", with help string:
+colvars: Get a help summary or the help string of one colvar subcommand
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: command : string - Get the help string of this specific command (optional)
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: help : string - Help string
+colvars: 
+colvars: Defined command "colvar_modifycvcs", with help string:
+colvars: Modify configuration of individual components by passing string arguments
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: confs : sequence of strings - New configurations; empty strings are skipped
+colvars: Defined command "colvar_run_ave", with help string:
+colvars: Get the current running average of the value of this colvar
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: value : float or array - Averaged value; matches the colvar dimensionality
+colvars: 
+colvars: Defined command "colvar_set", with help string:
+colvars: Set the given feature of this colvar to a new value
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: feature : string - Name of the feature
+colvars: value : string - String representation of the new feature value
+colvars: Defined command "colvar_state", with help string:
+colvars: Print a string representation of the feature state of this colvar
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: state : string - The feature state
+colvars: 
+colvars: Defined command "colvar_type", with help string:
+colvars: Get the type description of this colvar
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: type : string - Type description
+colvars: 
+colvars: Defined command "colvar_update", with help string:
+colvars: Recompute this colvar and return its up-to-date value
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: value : float or array - Current value; matches the colvar dimensionality
+colvars: 
+colvars: Defined command "colvar_value", with help string:
+colvars: Get the current value of this colvar
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: value : float or array - Current value; matches the colvar dimensionality
+colvars: 
+colvars: Defined command "colvar_width", with help string:
+colvars: Get the width of this colvar
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: width : float - Value of the width
+colvars: 
+colvars: Defined command "bias_bin", with help string:
+colvars: Get the current grid bin index (flattened if more than 1d)
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: bin : integer - Bin index
+colvars: 
+colvars: Defined command "bias_bincount", with help string:
+colvars: Get the number of samples at the given grid bin (1D ABF only for now)
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: index : integer - Grid index; defaults to current bin (optional)
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: samples : integer - Number of samples
+colvars: 
+colvars: Defined command "bias_local_sample_count", with help string:
+colvars: Get the number of samples around the current binsamples : integer - Number of samples
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: radius : integer - Sum over radius bins around current bin (optional)
+colvars: Defined command "bias_binnum", with help string:
+colvars: Get the total number of grid points of this bias (1D ABF only for now)
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: Bins : integer - Number of grid points
+colvars: 
+colvars: Defined command "bias_delete", with help string:
+colvars: Delete this bias
+colvars: Defined command "bias_energy", with help string:
+colvars: Get the current energy of this bias
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: E : float - Energy value
+colvars: 
+colvars: Defined command "bias_get", with help string:
+colvars: Get the value of the given feature for this bias
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: feature : string - Name of the feature
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: state : 1/0 - State of the given feature
+colvars: 
+colvars: Defined command "bias_getconfig", with help string:
+colvars: Return the configuration string of this bias
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: conf : string - Current configuration string
+colvars: 
+colvars: Defined command "bias_help", with help string:
+colvars: Get a help summary or the help string of one bias subcommand
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: command : string - Get the help string of this specific command (optional)
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: help : string - Help string
+colvars: 
+colvars: Defined command "bias_load", with help string:
+colvars: Load data into this bias
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: prefix : string - Read from a file with this name or prefix
+colvars: Defined command "bias_loadfromstring", with help string:
+colvars: Load state data into this bias from a string
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: buffer : string - String buffer containing the state information
+colvars: Defined command "bias_save", with help string:
+colvars: Save data from this bias into a file with the given prefix
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: prefix : string - Prefix for the state file of this bias
+colvars: Defined command "bias_savetostring", with help string:
+colvars: Save data from this bias into a string and return it
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: state : string - The bias state
+colvars: 
+colvars: Defined command "bias_set", with help string:
+colvars: Set the given feature of this bias to a new value
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: feature : string - Name of the feature
+colvars: value : string - String representation of the new feature value
+colvars: Defined command "bias_share", with help string:
+colvars: Share bias information with other replicas (multiple-walker scheme)
+colvars: Defined command "bias_state", with help string:
+colvars: Print a string representation of the feature state of this bias
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: state : string - String representation of the bias features
+colvars: 
+colvars: Defined command "bias_type", with help string:
+colvars: Print the type of this bias object
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: type : string - Type of this bias object (e.g. metadynamics)
+colvars: 
+colvars: Defined command "bias_update", with help string:
+colvars: Recompute this bias and return its up-to-date energy
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: E : float - Energy value
+colvars: 
+colvars: Redefining the Tcl "cv" command to the new script interface.
+colvars: The restart output state file will be "test.tmp.colvars.state".
+colvars: The final output state file will be "test.colvars.state".
+colvars: Called script run with 3 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "configfile"
+colvars: configfile
+colvars: Using simple-cast script::obj_to_str(): result = "test.in"
+colvars: test.in
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "configfile"
+colvars: Executing script function "cv_configfile"
+colvars: Using simple-cast script::obj_to_str(): result = "test.in"
+colvars: ----------------------------------------------------------------------
+colvars: Reading new configuration from file "test.in":
+colvars: Looking for the keyword "logLevel" and its value.
+colvars: Keyword "logLevel" not found.
+colvars: Looking for the keyword "units" and its value.
+colvars: Keyword "units" not found.
+colvars: # units = "" [default]
+colvars: Looking for the keyword "indexFile" and its value.
+colvars: Keyword value = "index.ndx".
+colvars: # indexFile = "index.ndx"
+colvars: The following index groups are currently defined:
+colvars:   Protein (104 atoms)
+colvars:   Protein_noH (51 atoms)
+colvars:   Protein_Backbone (40 atoms)
+colvars:   Protein_C-alpha (10 atoms)
+colvars:   RMSD_atoms (10 atoms)
+colvars:   Protein_C-alpha_1_2 (2 atoms)
+colvars:   Protein_C-alpha_9_10 (2 atoms)
+colvars:   Protein_C-alpha_1 (1 atoms)
+colvars:   group1 (4 atoms)
+colvars:   Protein_C-alpha_2 (1 atoms)
+colvars:   group2 (4 atoms)
+colvars:   Protein_C-alpha_3 (1 atoms)
+colvars:   group3 (4 atoms)
+colvars:   Protein_C-alpha_4 (1 atoms)
+colvars:   group4 (4 atoms)
+colvars:   Protein_C-alpha_5 (1 atoms)
+colvars:   group5 (4 atoms)
+colvars:   Protein_C-alpha_6 (1 atoms)
+colvars:   group6 (4 atoms)
+colvars:   Protein_C-alpha_7 (1 atoms)
+colvars:   group7 (4 atoms)
+colvars:   Protein_C-alpha_8 (1 atoms)
+colvars:   group8 (4 atoms)
+colvars:   Protein_C-alpha_9 (1 atoms)
+colvars:   group9 (4 atoms)
+colvars:   Protein_C-alpha_10 (1 atoms)
+colvars:   group10 (4 atoms)
+colvars:   heavy_atoms (51 atoms)
+colvars: Looking for the keyword "indexFile" and its value.
+colvars: Keyword "indexFile" not found.
+colvars: Looking for the keyword "smp" and its value.
+colvars: Keyword "smp" not found.
+colvars: # smp = on [default]
+colvars: Looking for the keyword "analysis" and its value.
+colvars: Keyword "analysis" not found.
+colvars: Looking for the keyword "debugGradientsStepSize" and its value.
+colvars: Keyword "debugGradientsStepSize" not found.
+colvars: Looking for the keyword "monitorEigenvalueCrossing" and its value.
+colvars: Keyword "monitorEigenvalueCrossing" not found.
+colvars: Looking for the keyword "eigenvalueCrossingThreshold" and its value.
+colvars: Keyword "eigenvalueCrossingThreshold" not found.
+colvars: Looking for the keyword "colvarsTrajFrequency" and its value.
+colvars: Keyword value = "1".
+colvars: Looking for the keyword "colvarsTrajFrequency" and its value.
+colvars: Keyword "colvarsTrajFrequency" not found.
+colvars: # colvarsTrajFrequency = 1
+colvars: Looking for the keyword "colvarsRestartFrequency" and its value.
+colvars: Keyword value = "10".
+colvars: Looking for the keyword "colvarsRestartFrequency" and its value.
+colvars: Keyword "colvarsRestartFrequency" not found.
+colvars: # colvarsRestartFrequency = 10
+colvars: Looking for the keyword "scriptedColvarForces" and its value.
+colvars: Keyword "scriptedColvarForces" not found.
+colvars: # scriptedColvarForces = off [default]
+colvars: Looking for the keyword "scriptingAfterBiases" and its value.
+colvars: Keyword "scriptingAfterBiases" not found.
+colvars: # scriptingAfterBiases = off [default]
+colvars: Looking for the keyword "sourceTclFile" and its value.
+colvars: Keyword "sourceTclFile" not found.
+colvars: # sourceTclFile = "" [default]
+colvars: Initializing the collective variables.
+colvars: Looking for the keyword "colvar" and its value.
+colvars: Keyword value = "
+colvars:     name one
+colvars:     outputAppliedForce on
+colvars:     width 0.5
+colvars:     distanceDir {
+colvars:         scalable off
+colvars:         group1 {
+colvars:             indexGroup group1
+colvars:             centerToReference yes
+colvars:             rotateToReference yes
+colvars:             fittingGroup {
+colvars:                 indexGroup heavy_atoms
+colvars:             }
+colvars:             refPositionsFile heavy_atoms_refpos.xyz
+colvars:         }
+colvars:         group2 {
+colvars:             indexGroup group2
+colvars:             centerToReference yes
+colvars:             rotateToReference yes
+colvars:             fittingGroup {
+colvars:                 indexGroup heavy_atoms
+colvars:             }
+colvars:             refPositionsFile heavy_atoms_refpos.xyz
+colvars:         }
+colvars:     }
+colvars: ".
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new collective variable.
+colvars:   Looking for the keyword "name" and its value.
+colvars:   Keyword value = "one".
+colvars:   Looking for the keyword "name" and its value.
+colvars:   Keyword "name" not found.
+colvars:   # name = "one"
+colvars:   Looking for the keyword "alchFLambda" and its value.
+colvars:   Keyword "alchFLambda" not found.
+colvars:   Looking for the keyword "alchLambda" and its value.
+colvars:   Keyword "alchLambda" not found.
+colvars:   Looking for the keyword "alpha" and its value.
+colvars:   Keyword "alpha" not found.
+colvars:   Looking for the keyword "angle" and its value.
+colvars:   Keyword "angle" not found.
+colvars:   Looking for the keyword "aspath" and its value.
+colvars:   Keyword "aspath" not found.
+colvars:   Looking for the keyword "aspathCV" and its value.
+colvars:   Keyword "aspathCV" not found.
+colvars:   Looking for the keyword "azpath" and its value.
+colvars:   Keyword "azpath" not found.
+colvars:   Looking for the keyword "azpathCV" and its value.
+colvars:   Keyword "azpathCV" not found.
+colvars:   Looking for the keyword "cartesian" and its value.
+colvars:   Keyword "cartesian" not found.
+colvars:   Looking for the keyword "coordNum" and its value.
+colvars:   Keyword "coordNum" not found.
+colvars:   Looking for the keyword "customColvar" and its value.
+colvars:   Keyword "customColvar" not found.
+colvars:   Looking for the keyword "dihedral" and its value.
+colvars:   Keyword "dihedral" not found.
+colvars:   Looking for the keyword "dihedralPC" and its value.
+colvars:   Keyword "dihedralPC" not found.
+colvars:   Looking for the keyword "dipoleAngle" and its value.
+colvars:   Keyword "dipoleAngle" not found.
+colvars:   Looking for the keyword "dipoleMagnitude" and its value.
+colvars:   Keyword "dipoleMagnitude" not found.
+colvars:   Looking for the keyword "distance" and its value.
+colvars:   Keyword "distance" not found.
+colvars:   Looking for the keyword "distanceDir" and its value.
+colvars:   Keyword value = "
+colvars:         scalable off
+colvars:         group1 {
+colvars:             indexGroup group1
+colvars:             centerToReference yes
+colvars:             rotateToReference yes
+colvars:             fittingGroup {
+colvars:                 indexGroup heavy_atoms
+colvars:             }
+colvars:             refPositionsFile heavy_atoms_refpos.xyz
+colvars:         }
+colvars:         group2 {
+colvars:             indexGroup group2
+colvars:             centerToReference yes
+colvars:             rotateToReference yes
+colvars:             fittingGroup {
+colvars:                 indexGroup heavy_atoms
+colvars:             }
+colvars:             refPositionsFile heavy_atoms_refpos.xyz
+colvars:         }
+colvars: ".
+colvars:   Initializing a new "distanceDir" component, with configuration:
+colvars: 
+colvars:         scalable off
+colvars:         group1 {
+colvars:             indexGroup group1
+colvars:             centerToReference yes
+colvars:             rotateToReference yes
+colvars:             fittingGroup {
+colvars:                 indexGroup heavy_atoms
+colvars:             }
+colvars:             refPositionsFile heavy_atoms_refpos.xyz
+colvars:         }
+colvars:         group2 {
+colvars:             indexGroup group2
+colvars:             centerToReference yes
+colvars:             rotateToReference yes
+colvars:             fittingGroup {
+colvars:                 indexGroup heavy_atoms
+colvars:             }
+colvars:             refPositionsFile heavy_atoms_refpos.xyz
+colvars:         }
+colvars:   DEPS: uninitialized colvar component enabling "active"
+colvars:   DEPS: feature "active" in uninitialized colvar component enabled, ref_count = 1.
+colvars:   DEPS: uninitialized colvar component enabling "explicit_gradient"
+colvars:   explicit_gradient requires exclude scalable_calculation
+colvars:   explicit_gradient requires exclude scalable_calculation_of_centers_of_mass
+colvars:   DEPS: feature "explicit_gradient" in uninitialized colvar component enabled, ref_count = 1.
+colvars:   DEPS: uninitialized colvar component enabling "use_minimum-image_with_PBCs"
+colvars:   DEPS: feature "use_minimum-image_with_PBCs" in uninitialized colvar component enabled, ref_count = 1.
+colvars:   DEPS: unnamed cvc of type "distance" enabling "defined_lower_boundary"
+colvars:   DEPS: feature "defined_lower_boundary" in unnamed cvc of type "distance" enabled, ref_count = 1.
+colvars:   DEPS: unnamed cvc of type "distance" enabling "function_of_centers_of_mass"
+colvars:   DEPS: feature "function_of_centers_of_mass" in unnamed cvc of type "distance" enabled, ref_count = 1.
+colvars:   DEPS: unnamed cvc of type "distanceDir" enabling "function_of_centers_of_mass"
+colvars:   DEPS: disabling feature "explicit_gradient" in unnamed cvc of type "distanceDir"
+colvars:     Initializing cvc base object.
+colvars:     Looking for the keyword "name" and its value.
+colvars:     Keyword "name" not found.
+colvars:     # name = "" [default]
+colvars:     Looking for the keyword "componentCoeff" and its value.
+colvars:     Keyword "componentCoeff" not found.
+colvars:     # componentCoeff = 1 [default]
+colvars:     Looking for the keyword "componentExp" and its value.
+colvars:     Keyword "componentExp" not found.
+colvars:     # componentExp = 1 [default]
+colvars:     Looking for the keyword "period" and its value.
+colvars:     Keyword "period" not found.
+colvars:     # period = 0 [default]
+colvars:     Looking for the keyword "wrapAround" and its value.
+colvars:     Keyword "wrapAround" not found.
+colvars:     # wrapAround = 0 [default]
+colvars:     Looking for the keyword "debugGradients" and its value.
+colvars:     Keyword "debugGradients" not found.
+colvars:     DEPS: disabling feature "debug_gradient" in unnamed cvc of type "distanceDir"
+colvars:     Looking for the keyword "forceNoPBC" and its value.
+colvars:     Keyword "forceNoPBC" not found.
+colvars:     # forceNoPBC = off [default]
+colvars:     DEPS: unnamed cvc of type "distanceDir" enabling "use_minimum-image_with_PBCs"
+colvars:     Looking for the keyword "scalable" and its value.
+colvars:     Keyword value = "off".
+colvars:     Looking for the keyword "scalable" and its value.
+colvars:     Keyword "scalable" not found.
+colvars:     # scalable = off
+colvars:     Done initializing cvc base object.
+colvars:     Looking for the keyword "group1" and its value.
+colvars:     Keyword value = "
+colvars:             indexGroup group1
+colvars:             centerToReference yes
+colvars:             rotateToReference yes
+colvars:             fittingGroup {
+colvars:                 indexGroup heavy_atoms
+colvars:             }
+colvars:             refPositionsFile heavy_atoms_refpos.xyz
+colvars: ".
+colvars:       Initializing atom group "group1".
+colvars:       Looking for the keyword "name" and its value.
+colvars:       Keyword "name" not found.
+colvars:       # name = "" [default]
+colvars:       Looking for the keyword "centerToOrigin" and its value.
+colvars:       Keyword "centerToOrigin" not found.
+colvars:       # centerToOrigin = off [default]
+colvars:       DEPS: disabling feature "center_to_origin" in atom group group1
+colvars:       Looking for the keyword "centerReference" and its value.
+colvars:       Keyword "centerReference" not found.
+colvars:       DEPS: disabling feature "center_to_reference" in atom group group1
+colvars:       Looking for the keyword "centerToReference" and its value.
+colvars:       Keyword value = "yes".
+colvars:       Looking for the keyword "centerToReference" and its value.
+colvars:       Keyword "centerToReference" not found.
+colvars:       # centerToReference = on
+colvars:       DEPS: atom group group1 enabling "center_to_reference"
+colvars:       DEPS: feature "center_to_reference" in atom group group1 enabled, ref_count = 1.
+colvars:       Looking for the keyword "rotateReference" and its value.
+colvars:       Keyword "rotateReference" not found.
+colvars:       DEPS: disabling feature "rotate_to_origin" in atom group group1
+colvars:       Looking for the keyword "rotateToReference" and its value.
+colvars:       Keyword value = "yes".
+colvars:       Looking for the keyword "rotateToReference" and its value.
+colvars:       Keyword "rotateToReference" not found.
+colvars:       # rotateToReference = on
+colvars:       DEPS: atom group group1 enabling "rotate_to_origin"
+colvars:       DEPS: feature "rotate_to_origin" in atom group group1 enabled, ref_count = 1.
+colvars:       Looking for the keyword "atomsOfGroup" and its value.
+colvars:       Keyword "atomsOfGroup" not found.
+colvars:       # atomsOfGroup = "" [default]
+colvars:       Looking for the keyword "atomNumbers" and its value.
+colvars:       Keyword "atomNumbers" not found.
+colvars:       Looking for the keyword "indexGroup" and its value.
+colvars:       Keyword value = "group1".
+colvars:       Looking for the keyword "indexGroup" and its value.
+colvars:       Keyword "indexGroup" not found.
+colvars:       # indexGroup = "group1"
+colvars:       Adding atom 1 for collective variables calculation.
+colvars:       Adding atom 4 for collective variables calculation.
+colvars:       Adding atom 10 for collective variables calculation.
+colvars:       Adding atom 11 for collective variables calculation.
+colvars:       Looking for the keyword "atomNumbersRange" and its value.
+colvars:       Keyword "atomNumbersRange" not found.
+colvars:       Looking for the keyword "psfSegID" and its value.
+colvars:       Keyword "psfSegID" not found.
+colvars:       # psfSegID =  [default]
+colvars:       Looking for the keyword "atomNameResidueRange" and its value.
+colvars:       Keyword "atomNameResidueRange" not found.
+colvars:       Looking for the keyword "atomsFile" and its value.
+colvars:       Keyword "atomsFile" not found.
+colvars:       # atomsFile = "" [default]
+colvars:       Looking for the keyword "dummyAtom" and its value.
+colvars:       Keyword "dummyAtom" not found.
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       Looking for the keyword "enableForces" and its value.
+colvars:       Keyword "enableForces" not found.
+colvars:       Looking for the keyword "refPositionsGroup" and its value.
+colvars:       Keyword "refPositionsGroup" not found.
+colvars:       Looking for the keyword "fittingGroup" and its value.
+colvars:       Keyword value = "
+colvars:                 indexGroup heavy_atoms
+colvars: ".
+colvars:       Within atom group "group1":
+colvars:       Initializing atom group "fittingGroup".
+colvars:       Looking for the keyword "name" and its value.
+colvars:       Keyword "name" not found.
+colvars:       # name = "" [default]
+colvars:       Looking for the keyword "centerToOrigin" and its value.
+colvars:       Keyword "centerToOrigin" not found.
+colvars:       # centerToOrigin = off [default]
+colvars:       DEPS: disabling feature "center_to_origin" in atom group fittingGroup
+colvars:       Looking for the keyword "centerReference" and its value.
+colvars:       Keyword "centerReference" not found.
+colvars:       DEPS: disabling feature "center_to_reference" in atom group fittingGroup
+colvars:       Looking for the keyword "centerToReference" and its value.
+colvars:       Keyword "centerToReference" not found.
+colvars:       # centerToReference = off [default]
+colvars:       DEPS: disabling feature "center_to_reference" in atom group fittingGroup
+colvars:       Looking for the keyword "rotateReference" and its value.
+colvars:       Keyword "rotateReference" not found.
+colvars:       DEPS: disabling feature "rotate_to_origin" in atom group fittingGroup
+colvars:       Looking for the keyword "rotateToReference" and its value.
+colvars:       Keyword "rotateToReference" not found.
+colvars:       # rotateToReference = off [default]
+colvars:       DEPS: disabling feature "rotate_to_origin" in atom group fittingGroup
+colvars:       Looking for the keyword "atomsOfGroup" and its value.
+colvars:       Keyword "atomsOfGroup" not found.
+colvars:       # atomsOfGroup = "" [default]
+colvars:       Looking for the keyword "atomNumbers" and its value.
+colvars:       Keyword "atomNumbers" not found.
+colvars:       Looking for the keyword "indexGroup" and its value.
+colvars:       Keyword value = "heavy_atoms".
+colvars:       Looking for the keyword "indexGroup" and its value.
+colvars:       Keyword "indexGroup" not found.
+colvars:       # indexGroup = "heavy_atoms"
+colvars:       Adding atom 6 for collective variables calculation.
+colvars:       Adding atom 12 for collective variables calculation.
+colvars:       Adding atom 14 for collective variables calculation.
+colvars:       Adding atom 16 for collective variables calculation.
+colvars:       Adding atom 20 for collective variables calculation.
+colvars:       Adding atom 21 for collective variables calculation.
+colvars:       Adding atom 22 for collective variables calculation.
+colvars:       Adding atom 24 for collective variables calculation.
+colvars:       Adding atom 26 for collective variables calculation.
+colvars:       Adding atom 30 for collective variables calculation.
+colvars:       Adding atom 31 for collective variables calculation.
+colvars:       Adding atom 32 for collective variables calculation.
+colvars:       Adding atom 34 for collective variables calculation.
+colvars:       Adding atom 36 for collective variables calculation.
+colvars:       Adding atom 40 for collective variables calculation.
+colvars:       Adding atom 41 for collective variables calculation.
+colvars:       Adding atom 42 for collective variables calculation.
+colvars:       Adding atom 44 for collective variables calculation.
+colvars:       Adding atom 46 for collective variables calculation.
+colvars:       Adding atom 50 for collective variables calculation.
+colvars:       Adding atom 51 for collective variables calculation.
+colvars:       Adding atom 52 for collective variables calculation.
+colvars:       Adding atom 54 for collective variables calculation.
+colvars:       Adding atom 56 for collective variables calculation.
+colvars:       Adding atom 60 for collective variables calculation.
+colvars:       Adding atom 61 for collective variables calculation.
+colvars:       Adding atom 62 for collective variables calculation.
+colvars:       Adding atom 64 for collective variables calculation.
+colvars:       Adding atom 66 for collective variables calculation.
+colvars:       Adding atom 70 for collective variables calculation.
+colvars:       Adding atom 71 for collective variables calculation.
+colvars:       Adding atom 72 for collective variables calculation.
+colvars:       Adding atom 74 for collective variables calculation.
+colvars:       Adding atom 76 for collective variables calculation.
+colvars:       Adding atom 80 for collective variables calculation.
+colvars:       Adding atom 81 for collective variables calculation.
+colvars:       Adding atom 82 for collective variables calculation.
+colvars:       Adding atom 84 for collective variables calculation.
+colvars:       Adding atom 86 for collective variables calculation.
+colvars:       Adding atom 90 for collective variables calculation.
+colvars:       Adding atom 91 for collective variables calculation.
+colvars:       Adding atom 92 for collective variables calculation.
+colvars:       Adding atom 93 for collective variables calculation.
+colvars:       Adding atom 94 for collective variables calculation.
+colvars:       Adding atom 97 for collective variables calculation.
+colvars:       Adding atom 99 for collective variables calculation.
+colvars:       Adding atom 101 for collective variables calculation.
+colvars:       Looking for the keyword "atomNumbersRange" and its value.
+colvars:       Keyword "atomNumbersRange" not found.
+colvars:       Looking for the keyword "psfSegID" and its value.
+colvars:       Keyword "psfSegID" not found.
+colvars:       # psfSegID =  [default]
+colvars:       Looking for the keyword "atomNameResidueRange" and its value.
+colvars:       Keyword "atomNameResidueRange" not found.
+colvars:       Looking for the keyword "atomsFile" and its value.
+colvars:       Keyword "atomsFile" not found.
+colvars:       # atomsFile = "" [default]
+colvars:       Looking for the keyword "dummyAtom" and its value.
+colvars:       Keyword "dummyAtom" not found.
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       Looking for the keyword "enableForces" and its value.
+colvars:       Keyword "enableForces" not found.
+colvars:       Looking for the keyword "enableFitGradients" and its value.
+colvars:       Keyword "enableFitGradients" not found.
+colvars:       # enableFitGradients = on [default]
+colvars:       Looking for the keyword "printAtomIDs" and its value.
+colvars:       Keyword "printAtomIDs" not found.
+colvars:       # printAtomIDs = off [default]
+colvars:       Done initializing atom group "fittingGroup".
+colvars:       Atom group "fittingGroup" defined with 51 atoms requested: total mass = 674.397, total charge = -7.64.
+colvars:       Configuration string for "fittingGroup": "
+colvars: 
+colvars:                 indexGroup heavy_atoms
+colvars: ".
+colvars:       DEPS: atom group group1 enabling "fitting_group"
+colvars:       DEPS: feature "fitting_group" in atom group group1 enabled, ref_count = 1.
+colvars:       Looking for the keyword "refPositions" and its value.
+colvars:       Keyword "refPositions" not found.
+colvars:       # refPositions =  [default]
+colvars:       Looking for the keyword "refPositionsFile" and its value.
+colvars:       Keyword value = "heavy_atoms_refpos.xyz".
+colvars:       Looking for the keyword "refPositionsFile" and its value.
+colvars:       Keyword "refPositionsFile" not found.
+colvars:       # refPositionsFile = "heavy_atoms_refpos.xyz"
+colvars:       Looking for the keyword "refPositionsCol" and its value.
+colvars:       Keyword "refPositionsCol" not found.
+colvars:       # refPositionsCol = "" [default]
+colvars:       Warning: beginning from 2019-11-26 the XYZ file reader assumes Angstrom units.
+colvars:       Warning: atom group "group1" will be aligned to a fixed orientation given by the reference positions provided.  If the internal structure of the group changes too much (i.e. its RMSD is comparable to its radius of gyration), the optimal rotation and its gradients may become discontinuous.  If that happens, use fittingGroup (or a different definition for it if already defined) to align the coordinates.
+colvars:       Looking for the keyword "enableFitGradients" and its value.
+colvars:       Keyword "enableFitGradients" not found.
+colvars:       # enableFitGradients = on [default]
+colvars:       DEPS: atom group group1 enabling "fit_gradients"
+colvars:       fit_gradients requires self explicit_atom_gradient
+colvars:       DEPS: atom group group1 enabling "explicit_atom_gradient"
+colvars:       DEPS: feature "explicit_atom_gradient" in atom group group1 enabled, ref_count = 1.
+colvars:       DEPS: feature "fit_gradients" in atom group group1 enabled, ref_count = 1.
+colvars:       Looking for the keyword "printAtomIDs" and its value.
+colvars:       Keyword "printAtomIDs" not found.
+colvars:       # printAtomIDs = off [default]
+colvars:       Done initializing atom group "group1".
+colvars:       Atom group "group1" defined with 4 atoms requested: total mass = 54.028, total charge = -0.72.
+colvars:       DEPS: unnamed cvc of type "distanceDir" enabling "explicit_atom_groups"
+colvars:       DEPS: feature "explicit_atom_groups" in unnamed cvc of type "distanceDir" enabled, ref_count = 1.
+colvars:       Configuration string for "group1": "
+colvars: 
+colvars:             indexGroup group1
+colvars:             centerToReference yes
+colvars:             rotateToReference yes
+colvars:             fittingGroup {
+colvars:                 indexGroup heavy_atoms
+colvars:             }
+colvars:             refPositionsFile heavy_atoms_refpos.xyz
+colvars: ".
+colvars:     Looking for the keyword "group2" and its value.
+colvars:     Keyword value = "
+colvars:             indexGroup group2
+colvars:             centerToReference yes
+colvars:             rotateToReference yes
+colvars:             fittingGroup {
+colvars:                 indexGroup heavy_atoms
+colvars:             }
+colvars:             refPositionsFile heavy_atoms_refpos.xyz
+colvars: ".
+colvars:       Initializing atom group "group2".
+colvars:       Looking for the keyword "name" and its value.
+colvars:       Keyword "name" not found.
+colvars:       # name = "" [default]
+colvars:       Looking for the keyword "centerToOrigin" and its value.
+colvars:       Keyword "centerToOrigin" not found.
+colvars:       # centerToOrigin = off [default]
+colvars:       DEPS: disabling feature "center_to_origin" in atom group group2
+colvars:       Looking for the keyword "centerReference" and its value.
+colvars:       Keyword "centerReference" not found.
+colvars:       DEPS: disabling feature "center_to_reference" in atom group group2
+colvars:       Looking for the keyword "centerToReference" and its value.
+colvars:       Keyword value = "yes".
+colvars:       Looking for the keyword "centerToReference" and its value.
+colvars:       Keyword "centerToReference" not found.
+colvars:       # centerToReference = on
+colvars:       DEPS: atom group group2 enabling "center_to_reference"
+colvars:       DEPS: feature "center_to_reference" in atom group group2 enabled, ref_count = 1.
+colvars:       Looking for the keyword "rotateReference" and its value.
+colvars:       Keyword "rotateReference" not found.
+colvars:       DEPS: disabling feature "rotate_to_origin" in atom group group2
+colvars:       Looking for the keyword "rotateToReference" and its value.
+colvars:       Keyword value = "yes".
+colvars:       Looking for the keyword "rotateToReference" and its value.
+colvars:       Keyword "rotateToReference" not found.
+colvars:       # rotateToReference = on
+colvars:       DEPS: atom group group2 enabling "rotate_to_origin"
+colvars:       DEPS: feature "rotate_to_origin" in atom group group2 enabled, ref_count = 1.
+colvars:       Looking for the keyword "atomsOfGroup" and its value.
+colvars:       Keyword "atomsOfGroup" not found.
+colvars:       # atomsOfGroup = "" [default]
+colvars:       Looking for the keyword "atomNumbers" and its value.
+colvars:       Keyword "atomNumbers" not found.
+colvars:       Looking for the keyword "indexGroup" and its value.
+colvars:       Keyword value = "group2".
+colvars:       Looking for the keyword "indexGroup" and its value.
+colvars:       Keyword "indexGroup" not found.
+colvars:       # indexGroup = "group2"
+colvars:       Looking for the keyword "atomNumbersRange" and its value.
+colvars:       Keyword "atomNumbersRange" not found.
+colvars:       Looking for the keyword "psfSegID" and its value.
+colvars:       Keyword "psfSegID" not found.
+colvars:       # psfSegID =  [default]
+colvars:       Looking for the keyword "atomNameResidueRange" and its value.
+colvars:       Keyword "atomNameResidueRange" not found.
+colvars:       Looking for the keyword "atomsFile" and its value.
+colvars:       Keyword "atomsFile" not found.
+colvars:       # atomsFile = "" [default]
+colvars:       Looking for the keyword "dummyAtom" and its value.
+colvars:       Keyword "dummyAtom" not found.
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       Looking for the keyword "enableForces" and its value.
+colvars:       Keyword "enableForces" not found.
+colvars:       Looking for the keyword "refPositionsGroup" and its value.
+colvars:       Keyword "refPositionsGroup" not found.
+colvars:       Looking for the keyword "fittingGroup" and its value.
+colvars:       Keyword value = "
+colvars:                 indexGroup heavy_atoms
+colvars: ".
+colvars:       Within atom group "group2":
+colvars:       Initializing atom group "fittingGroup".
+colvars:       Looking for the keyword "name" and its value.
+colvars:       Keyword "name" not found.
+colvars:       # name = "" [default]
+colvars:       Looking for the keyword "centerToOrigin" and its value.
+colvars:       Keyword "centerToOrigin" not found.
+colvars:       # centerToOrigin = off [default]
+colvars:       DEPS: disabling feature "center_to_origin" in atom group fittingGroup
+colvars:       Looking for the keyword "centerReference" and its value.
+colvars:       Keyword "centerReference" not found.
+colvars:       DEPS: disabling feature "center_to_reference" in atom group fittingGroup
+colvars:       Looking for the keyword "centerToReference" and its value.
+colvars:       Keyword "centerToReference" not found.
+colvars:       # centerToReference = off [default]
+colvars:       DEPS: disabling feature "center_to_reference" in atom group fittingGroup
+colvars:       Looking for the keyword "rotateReference" and its value.
+colvars:       Keyword "rotateReference" not found.
+colvars:       DEPS: disabling feature "rotate_to_origin" in atom group fittingGroup
+colvars:       Looking for the keyword "rotateToReference" and its value.
+colvars:       Keyword "rotateToReference" not found.
+colvars:       # rotateToReference = off [default]
+colvars:       DEPS: disabling feature "rotate_to_origin" in atom group fittingGroup
+colvars:       Looking for the keyword "atomsOfGroup" and its value.
+colvars:       Keyword "atomsOfGroup" not found.
+colvars:       # atomsOfGroup = "" [default]
+colvars:       Looking for the keyword "atomNumbers" and its value.
+colvars:       Keyword "atomNumbers" not found.
+colvars:       Looking for the keyword "indexGroup" and its value.
+colvars:       Keyword value = "heavy_atoms".
+colvars:       Looking for the keyword "indexGroup" and its value.
+colvars:       Keyword "indexGroup" not found.
+colvars:       # indexGroup = "heavy_atoms"
+colvars:       Looking for the keyword "atomNumbersRange" and its value.
+colvars:       Keyword "atomNumbersRange" not found.
+colvars:       Looking for the keyword "psfSegID" and its value.
+colvars:       Keyword "psfSegID" not found.
+colvars:       # psfSegID =  [default]
+colvars:       Looking for the keyword "atomNameResidueRange" and its value.
+colvars:       Keyword "atomNameResidueRange" not found.
+colvars:       Looking for the keyword "atomsFile" and its value.
+colvars:       Keyword "atomsFile" not found.
+colvars:       # atomsFile = "" [default]
+colvars:       Looking for the keyword "dummyAtom" and its value.
+colvars:       Keyword "dummyAtom" not found.
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       Looking for the keyword "enableForces" and its value.
+colvars:       Keyword "enableForces" not found.
+colvars:       Looking for the keyword "enableFitGradients" and its value.
+colvars:       Keyword "enableFitGradients" not found.
+colvars:       # enableFitGradients = on [default]
+colvars:       Looking for the keyword "printAtomIDs" and its value.
+colvars:       Keyword "printAtomIDs" not found.
+colvars:       # printAtomIDs = off [default]
+colvars:       Done initializing atom group "fittingGroup".
+colvars:       Atom group "fittingGroup" defined with 51 atoms requested: total mass = 674.397, total charge = -7.64.
+colvars:       Configuration string for "fittingGroup": "
+colvars: 
+colvars:                 indexGroup heavy_atoms
+colvars: ".
+colvars:       DEPS: atom group group2 enabling "fitting_group"
+colvars:       DEPS: feature "fitting_group" in atom group group2 enabled, ref_count = 1.
+colvars:       Looking for the keyword "refPositions" and its value.
+colvars:       Keyword "refPositions" not found.
+colvars:       # refPositions =  [default]
+colvars:       Looking for the keyword "refPositionsFile" and its value.
+colvars:       Keyword value = "heavy_atoms_refpos.xyz".
+colvars:       Looking for the keyword "refPositionsFile" and its value.
+colvars:       Keyword "refPositionsFile" not found.
+colvars:       # refPositionsFile = "heavy_atoms_refpos.xyz"
+colvars:       Looking for the keyword "refPositionsCol" and its value.
+colvars:       Keyword "refPositionsCol" not found.
+colvars:       # refPositionsCol = "" [default]
+colvars:       Warning: atom group "group2" will be aligned to a fixed orientation given by the reference positions provided.  If the internal structure of the group changes too much (i.e. its RMSD is comparable to its radius of gyration), the optimal rotation and its gradients may become discontinuous.  If that happens, use fittingGroup (or a different definition for it if already defined) to align the coordinates.
+colvars:       Looking for the keyword "enableFitGradients" and its value.
+colvars:       Keyword "enableFitGradients" not found.
+colvars:       # enableFitGradients = on [default]
+colvars:       DEPS: atom group group2 enabling "fit_gradients"
+colvars:       fit_gradients requires self explicit_atom_gradient
+colvars:       DEPS: atom group group2 enabling "explicit_atom_gradient"
+colvars:       DEPS: feature "explicit_atom_gradient" in atom group group2 enabled, ref_count = 1.
+colvars:       DEPS: feature "fit_gradients" in atom group group2 enabled, ref_count = 1.
+colvars:       Looking for the keyword "printAtomIDs" and its value.
+colvars:       Keyword "printAtomIDs" not found.
+colvars:       # printAtomIDs = off [default]
+colvars:       Done initializing atom group "group2".
+colvars:       Atom group "group2" defined with 4 atoms requested: total mass = 54.028, total charge = -0.4.
+colvars:       DEPS: unnamed cvc of type "distanceDir" enabling "explicit_atom_groups"
+colvars:       Configuration string for "group2": "
+colvars: 
+colvars:             indexGroup group2
+colvars:             centerToReference yes
+colvars:             rotateToReference yes
+colvars:             fittingGroup {
+colvars:                 indexGroup heavy_atoms
+colvars:             }
+colvars:             refPositionsFile heavy_atoms_refpos.xyz
+colvars: ".
+colvars:     Looking for the keyword "oneSiteSystemForce" and its value.
+colvars:     Keyword "oneSiteSystemForce" not found.
+colvars:     # oneSiteSystemForce = off [default]
+colvars:     DEPS: disabling feature "total_force_from_one_group" in unnamed cvc of type "distanceDir"
+colvars:     Looking for the keyword "oneSiteTotalForce" and its value.
+colvars:     Keyword "oneSiteTotalForce" not found.
+colvars:     # oneSiteTotalForce = off [default]
+colvars:     DEPS: disabling feature "total_force_from_one_group" in unnamed cvc of type "distanceDir"
+colvars:     Configuration string for "distanceDir": "
+colvars: 
+colvars:         scalable off
+colvars:         group1 {
+colvars:             indexGroup group1
+colvars:             centerToReference yes
+colvars:             rotateToReference yes
+colvars:             fittingGroup {
+colvars:                 indexGroup heavy_atoms
+colvars:             }
+colvars:             refPositionsFile heavy_atoms_refpos.xyz
+colvars:         }
+colvars:         group2 {
+colvars:             indexGroup group2
+colvars:             centerToReference yes
+colvars:             rotateToReference yes
+colvars:             fittingGroup {
+colvars:                 indexGroup heavy_atoms
+colvars:             }
+colvars:             refPositionsFile heavy_atoms_refpos.xyz
+colvars:         }
+colvars: ".
+colvars:   Done initializing a "distanceDir" component, named "distanceDir0001".
+colvars:   Parsed 1 components at this time.
+colvars:   Looking for the keyword "distanceDir" and its value.
+colvars:   Keyword "distanceDir" not found.
+colvars:   Looking for the keyword "distanceInv" and its value.
+colvars:   Keyword "distanceInv" not found.
+colvars:   Looking for the keyword "distancePairs" and its value.
+colvars:   Keyword "distancePairs" not found.
+colvars:   Looking for the keyword "distanceVec" and its value.
+colvars:   Keyword "distanceVec" not found.
+colvars:   Looking for the keyword "distanceXY" and its value.
+colvars:   Keyword "distanceXY" not found.
+colvars:   Looking for the keyword "distanceZ" and its value.
+colvars:   Keyword "distanceZ" not found.
+colvars:   Looking for the keyword "eigenvector" and its value.
+colvars:   Keyword "eigenvector" not found.
+colvars:   Looking for the keyword "eulerPhi" and its value.
+colvars:   Keyword "eulerPhi" not found.
+colvars:   Looking for the keyword "eulerPsi" and its value.
+colvars:   Keyword "eulerPsi" not found.
+colvars:   Looking for the keyword "eulerTheta" and its value.
+colvars:   Keyword "eulerTheta" not found.
+colvars:   Looking for the keyword "groupCoord" and its value.
+colvars:   Keyword "groupCoord" not found.
+colvars:   Looking for the keyword "gspath" and its value.
+colvars:   Keyword "gspath" not found.
+colvars:   Looking for the keyword "gspathCV" and its value.
+colvars:   Keyword "gspathCV" not found.
+colvars:   Looking for the keyword "gyration" and its value.
+colvars:   Keyword "gyration" not found.
+colvars:   Looking for the keyword "gzpath" and its value.
+colvars:   Keyword "gzpath" not found.
+colvars:   Looking for the keyword "gzpathCV" and its value.
+colvars:   Keyword "gzpathCV" not found.
+colvars:   Looking for the keyword "hBond" and its value.
+colvars:   Keyword "hBond" not found.
+colvars:   Looking for the keyword "inertia" and its value.
+colvars:   Keyword "inertia" not found.
+colvars:   Looking for the keyword "inertiaZ" and its value.
+colvars:   Keyword "inertiaZ" not found.
+colvars:   Looking for the keyword "linearCombination" and its value.
+colvars:   Keyword "linearCombination" not found.
+colvars:   Looking for the keyword "mapTotal" and its value.
+colvars:   Keyword "mapTotal" not found.
+colvars:   Looking for the keyword "neuralNetwork" and its value.
+colvars:   Keyword "neuralNetwork" not found.
+colvars:   Looking for the keyword "orientation" and its value.
+colvars:   Keyword "orientation" not found.
+colvars:   Looking for the keyword "orientationAngle" and its value.
+colvars:   Keyword "orientationAngle" not found.
+colvars:   Looking for the keyword "orientationProj" and its value.
+colvars:   Keyword "orientationProj" not found.
+colvars:   Looking for the keyword "polarPhi" and its value.
+colvars:   Keyword "polarPhi" not found.
+colvars:   Looking for the keyword "polarTheta" and its value.
+colvars:   Keyword "polarTheta" not found.
+colvars:   Looking for the keyword "rmsd" and its value.
+colvars:   Keyword "rmsd" not found.
+colvars:   Looking for the keyword "selfCoordNum" and its value.
+colvars:   Keyword "selfCoordNum" not found.
+colvars:   Looking for the keyword "spinAngle" and its value.
+colvars:   Keyword "spinAngle" not found.
+colvars:   Looking for the keyword "tilt" and its value.
+colvars:   Keyword "tilt" not found.
+colvars:   All components initialized.
+colvars:   Looking for the keyword "customFunction" and its value.
+colvars:   Keyword "customFunction" not found.
+colvars:   Looking for the keyword "scriptedFunction" and its value.
+colvars:   Keyword "scriptedFunction" not found.
+colvars:   This collective variable is a 3-dimensional unit vector with 3 individual components.
+colvars:   DEPS: disabling feature "scalar" in colvar one
+colvars:   DEPS: colvar one enabling "linear"
+colvars:   DEPS: feature "linear" in colvar one enabled, ref_count = 1.
+colvars:   DEPS: colvar one enabling "homogeneous"
+colvars:   DEPS: feature "homogeneous" in colvar one enabled, ref_count = 1.
+colvars:   DEPS: colvar one enabling "single_component"
+colvars:   DEPS: feature "single_component" in colvar one enabled, ref_count = 1.
+colvars:   Looking for the keyword "timeStepFactor" and its value.
+colvars:   Keyword "timeStepFactor" not found.
+colvars:   # timeStepFactor = 1 [default]
+colvars:   Looking for the keyword "width" and its value.
+colvars:   Keyword value = "0.5".
+colvars:   Looking for the keyword "width" and its value.
+colvars:   Keyword "width" not found.
+colvars:   # width = 0.5
+colvars:   Looking for the keyword "hardLowerBoundary" and its value.
+colvars:   Keyword "hardLowerBoundary" not found.
+colvars:   # hardLowerBoundary = off [default]
+colvars:   DEPS: disabling feature "hard_lower_boundary" in colvar one
+colvars:   Looking for the keyword "hardUpperBoundary" and its value.
+colvars:   Keyword "hardUpperBoundary" not found.
+colvars:   # hardUpperBoundary = off [default]
+colvars:   DEPS: disabling feature "hard_upper_boundary" in colvar one
+colvars:   Looking for the keyword "expandBoundaries" and its value.
+colvars:   Keyword "expandBoundaries" not found.
+colvars:   # expandBoundaries = off [default]
+colvars:   Looking for the keyword "extendedLagrangian" and its value.
+colvars:   Keyword "extendedLagrangian" not found.
+colvars:   # extendedLagrangian = off [default]
+colvars:   DEPS: disabling feature "extended_Lagrangian" in colvar one
+colvars:   Looking for the keyword "outputValue" and its value.
+colvars:   Keyword "outputValue" not found.
+colvars:   # outputValue = on [default]
+colvars:   DEPS: colvar one enabling "output_value"
+colvars:   DEPS: feature "output_value" in colvar one enabled, ref_count = 1.
+colvars:   Looking for the keyword "outputVelocity" and its value.
+colvars:   Keyword "outputVelocity" not found.
+colvars:   # outputVelocity = off [default]
+colvars:   Looking for the keyword "outputSystemForce" and its value.
+colvars:   Keyword "outputSystemForce" not found.
+colvars:   Looking for the keyword "outputTotalForce" and its value.
+colvars:   Keyword "outputTotalForce" not found.
+colvars:   # outputTotalForce = off [default]
+colvars:   DEPS: disabling feature "output_total_force" in colvar one
+colvars:   Looking for the keyword "outputAppliedForce" and its value.
+colvars:   Keyword value = "on".
+colvars:   Looking for the keyword "outputAppliedForce" and its value.
+colvars:   Keyword "outputAppliedForce" not found.
+colvars:   # outputAppliedForce = on
+colvars:   DEPS: colvar one enabling "output_applied_force"
+colvars:   DEPS: feature "output_applied_force" in colvar one enabled, ref_count = 1.
+colvars:   Looking for the keyword "subtractAppliedForce" and its value.
+colvars:   Keyword "subtractAppliedForce" not found.
+colvars:   # subtractAppliedForce = off [default]
+colvars:   DEPS: disabling feature "subtract_applied_force_from_total_force" in colvar one
+colvars:   DEPS: colvar one enabling "active"
+colvars:   active requires alt scalar
+colvars:   DEPS: colvar one testing "scalar"
+colvars:   active requires alt linear
+colvars:   DEPS: colvar one testing "linear"
+colvars:   DEPS: colvar one enabling "linear"
+colvars:   DEPS: bumping ref_count to 1
+colvars:   DEPS: feature "active" in colvar one enabled, ref_count = 1.
+colvars:   Looking for the keyword "runAve" and its value.
+colvars:   Keyword "runAve" not found.
+colvars:   # runAve = off [default]
+colvars:   Looking for the keyword "corrFunc" and its value.
+colvars:   Keyword "corrFunc" not found.
+colvars:   # corrFunc = off [default]
+colvars:   Done initializing collective variable "one".
+colvars:   Configuration string for "colvar": "
+colvars: 
+colvars:     name one
+colvars:     outputAppliedForce on
+colvars:     width 0.5
+colvars:     distanceDir {
+colvars:         scalable off
+colvars:         group1 {
+colvars:             indexGroup group1
+colvars:             centerToReference yes
+colvars:             rotateToReference yes
+colvars:             fittingGroup {
+colvars:                 indexGroup heavy_atoms
+colvars:             }
+colvars:             refPositionsFile heavy_atoms_refpos.xyz
+colvars:         }
+colvars:         group2 {
+colvars:             indexGroup group2
+colvars:             centerToReference yes
+colvars:             rotateToReference yes
+colvars:             fittingGroup {
+colvars:                 indexGroup heavy_atoms
+colvars:             }
+colvars:             refPositionsFile heavy_atoms_refpos.xyz
+colvars:         }
+colvars:     }
+colvars: ".
+colvars: Looking for the keyword "colvar" and its value.
+colvars: Keyword value = "
+colvars:     name group1
+colvars:     cartesian {
+colvars:         atoms {
+colvars:             indexGroup group1
+colvars:         }
+colvars:     }
+colvars: ".
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new collective variable.
+colvars:   Looking for the keyword "name" and its value.
+colvars:   Keyword value = "group1".
+colvars:   Looking for the keyword "name" and its value.
+colvars:   Keyword "name" not found.
+colvars:   # name = "group1"
+colvars:   Looking for the keyword "alchFLambda" and its value.
+colvars:   Keyword "alchFLambda" not found.
+colvars:   Looking for the keyword "alchLambda" and its value.
+colvars:   Keyword "alchLambda" not found.
+colvars:   Looking for the keyword "alpha" and its value.
+colvars:   Keyword "alpha" not found.
+colvars:   Looking for the keyword "angle" and its value.
+colvars:   Keyword "angle" not found.
+colvars:   Looking for the keyword "aspath" and its value.
+colvars:   Keyword "aspath" not found.
+colvars:   Looking for the keyword "aspathCV" and its value.
+colvars:   Keyword "aspathCV" not found.
+colvars:   Looking for the keyword "azpath" and its value.
+colvars:   Keyword "azpath" not found.
+colvars:   Looking for the keyword "azpathCV" and its value.
+colvars:   Keyword "azpathCV" not found.
+colvars:   Looking for the keyword "cartesian" and its value.
+colvars:   Keyword value = "
+colvars:         atoms {
+colvars:             indexGroup group1
+colvars:         }
+colvars: ".
+colvars:   Initializing a new "cartesian" component, with configuration:
+colvars: 
+colvars:         atoms {
+colvars:             indexGroup group1
+colvars:         }
+colvars:   DEPS: uninitialized colvar component enabling "active"
+colvars:   DEPS: feature "active" in uninitialized colvar component enabled, ref_count = 1.
+colvars:   DEPS: uninitialized colvar component enabling "explicit_gradient"
+colvars:   explicit_gradient requires exclude scalable_calculation
+colvars:   explicit_gradient requires exclude scalable_calculation_of_centers_of_mass
+colvars:   DEPS: feature "explicit_gradient" in uninitialized colvar component enabled, ref_count = 1.
+colvars:   DEPS: uninitialized colvar component enabling "use_minimum-image_with_PBCs"
+colvars:   DEPS: feature "use_minimum-image_with_PBCs" in uninitialized colvar component enabled, ref_count = 1.
+colvars:   DEPS: disabling feature "explicit_gradient" in unnamed cvc of type "cartesian"
+colvars:     Initializing cvc base object.
+colvars:     Looking for the keyword "name" and its value.
+colvars:     Keyword "name" not found.
+colvars:     # name = "" [default]
+colvars:     Looking for the keyword "componentCoeff" and its value.
+colvars:     Keyword "componentCoeff" not found.
+colvars:     # componentCoeff = 1 [default]
+colvars:     Looking for the keyword "componentExp" and its value.
+colvars:     Keyword "componentExp" not found.
+colvars:     # componentExp = 1 [default]
+colvars:     Looking for the keyword "period" and its value.
+colvars:     Keyword "period" not found.
+colvars:     # period = 0 [default]
+colvars:     Looking for the keyword "wrapAround" and its value.
+colvars:     Keyword "wrapAround" not found.
+colvars:     # wrapAround = 0 [default]
+colvars:     Looking for the keyword "debugGradients" and its value.
+colvars:     Keyword "debugGradients" not found.
+colvars:     DEPS: disabling feature "debug_gradient" in unnamed cvc of type "cartesian"
+colvars:     Looking for the keyword "forceNoPBC" and its value.
+colvars:     Keyword "forceNoPBC" not found.
+colvars:     # forceNoPBC = off [default]
+colvars:     DEPS: unnamed cvc of type "cartesian" enabling "use_minimum-image_with_PBCs"
+colvars:     Looking for the keyword "scalable" and its value.
+colvars:     Keyword "scalable" not found.
+colvars:     # scalable = on [default]
+colvars:     Done initializing cvc base object.
+colvars:     Looking for the keyword "atoms" and its value.
+colvars:     Keyword value = "
+colvars:             indexGroup group1
+colvars: ".
+colvars:       Initializing atom group "atoms".
+colvars:       Looking for the keyword "name" and its value.
+colvars:       Keyword "name" not found.
+colvars:       # name = "" [default]
+colvars:       Looking for the keyword "centerToOrigin" and its value.
+colvars:       Keyword "centerToOrigin" not found.
+colvars:       # centerToOrigin = off [default]
+colvars:       DEPS: disabling feature "center_to_origin" in atom group atoms
+colvars:       Looking for the keyword "centerReference" and its value.
+colvars:       Keyword "centerReference" not found.
+colvars:       DEPS: disabling feature "center_to_reference" in atom group atoms
+colvars:       Looking for the keyword "centerToReference" and its value.
+colvars:       Keyword "centerToReference" not found.
+colvars:       # centerToReference = off [default]
+colvars:       DEPS: disabling feature "center_to_reference" in atom group atoms
+colvars:       Looking for the keyword "rotateReference" and its value.
+colvars:       Keyword "rotateReference" not found.
+colvars:       DEPS: disabling feature "rotate_to_origin" in atom group atoms
+colvars:       Looking for the keyword "rotateToReference" and its value.
+colvars:       Keyword "rotateToReference" not found.
+colvars:       # rotateToReference = off [default]
+colvars:       DEPS: disabling feature "rotate_to_origin" in atom group atoms
+colvars:       Looking for the keyword "atomsOfGroup" and its value.
+colvars:       Keyword "atomsOfGroup" not found.
+colvars:       # atomsOfGroup = "" [default]
+colvars:       Looking for the keyword "atomNumbers" and its value.
+colvars:       Keyword "atomNumbers" not found.
+colvars:       Looking for the keyword "indexGroup" and its value.
+colvars:       Keyword value = "group1".
+colvars:       Looking for the keyword "indexGroup" and its value.
+colvars:       Keyword "indexGroup" not found.
+colvars:       # indexGroup = "group1"
+colvars:       Looking for the keyword "atomNumbersRange" and its value.
+colvars:       Keyword "atomNumbersRange" not found.
+colvars:       Looking for the keyword "psfSegID" and its value.
+colvars:       Keyword "psfSegID" not found.
+colvars:       # psfSegID =  [default]
+colvars:       Looking for the keyword "atomNameResidueRange" and its value.
+colvars:       Keyword "atomNameResidueRange" not found.
+colvars:       Looking for the keyword "atomsFile" and its value.
+colvars:       Keyword "atomsFile" not found.
+colvars:       # atomsFile = "" [default]
+colvars:       Looking for the keyword "dummyAtom" and its value.
+colvars:       Keyword "dummyAtom" not found.
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       Looking for the keyword "enableForces" and its value.
+colvars:       Keyword "enableForces" not found.
+colvars:       Looking for the keyword "enableFitGradients" and its value.
+colvars:       Keyword "enableFitGradients" not found.
+colvars:       # enableFitGradients = on [default]
+colvars:       Looking for the keyword "printAtomIDs" and its value.
+colvars:       Keyword "printAtomIDs" not found.
+colvars:       # printAtomIDs = off [default]
+colvars:       Done initializing atom group "atoms".
+colvars:       Atom group "atoms" defined with 4 atoms requested: total mass = 54.028, total charge = -0.72.
+colvars:       DEPS: unnamed cvc of type "cartesian" enabling "explicit_atom_groups"
+colvars:       DEPS: feature "explicit_atom_groups" in unnamed cvc of type "cartesian" enabled, ref_count = 1.
+colvars:       Configuration string for "atoms": "
+colvars: 
+colvars:             indexGroup group1
+colvars: ".
+colvars:     Looking for the keyword "useX" and its value.
+colvars:     Keyword "useX" not found.
+colvars:     # useX = on [default]
+colvars:     Looking for the keyword "useY" and its value.
+colvars:     Keyword "useY" not found.
+colvars:     # useY = on [default]
+colvars:     Looking for the keyword "useZ" and its value.
+colvars:     Keyword "useZ" not found.
+colvars:     # useZ = on [default]
+colvars:     Configuration string for "cartesian": "
+colvars: 
+colvars:         atoms {
+colvars:             indexGroup group1
+colvars:         }
+colvars: ".
+colvars:   Done initializing a "cartesian" component, named "cartesian0001".
+colvars:   Parsed 1 components at this time.
+colvars:   Looking for the keyword "cartesian" and its value.
+colvars:   Keyword "cartesian" not found.
+colvars:   Looking for the keyword "coordNum" and its value.
+colvars:   Keyword "coordNum" not found.
+colvars:   Looking for the keyword "customColvar" and its value.
+colvars:   Keyword "customColvar" not found.
+colvars:   Looking for the keyword "dihedral" and its value.
+colvars:   Keyword "dihedral" not found.
+colvars:   Looking for the keyword "dihedralPC" and its value.
+colvars:   Keyword "dihedralPC" not found.
+colvars:   Looking for the keyword "dipoleAngle" and its value.
+colvars:   Keyword "dipoleAngle" not found.
+colvars:   Looking for the keyword "dipoleMagnitude" and its value.
+colvars:   Keyword "dipoleMagnitude" not found.
+colvars:   Looking for the keyword "distance" and its value.
+colvars:   Keyword "distance" not found.
+colvars:   Looking for the keyword "distanceDir" and its value.
+colvars:   Keyword "distanceDir" not found.
+colvars:   Looking for the keyword "distanceInv" and its value.
+colvars:   Keyword "distanceInv" not found.
+colvars:   Looking for the keyword "distancePairs" and its value.
+colvars:   Keyword "distancePairs" not found.
+colvars:   Looking for the keyword "distanceVec" and its value.
+colvars:   Keyword "distanceVec" not found.
+colvars:   Looking for the keyword "distanceXY" and its value.
+colvars:   Keyword "distanceXY" not found.
+colvars:   Looking for the keyword "distanceZ" and its value.
+colvars:   Keyword "distanceZ" not found.
+colvars:   Looking for the keyword "eigenvector" and its value.
+colvars:   Keyword "eigenvector" not found.
+colvars:   Looking for the keyword "eulerPhi" and its value.
+colvars:   Keyword "eulerPhi" not found.
+colvars:   Looking for the keyword "eulerPsi" and its value.
+colvars:   Keyword "eulerPsi" not found.
+colvars:   Looking for the keyword "eulerTheta" and its value.
+colvars:   Keyword "eulerTheta" not found.
+colvars:   Looking for the keyword "groupCoord" and its value.
+colvars:   Keyword "groupCoord" not found.
+colvars:   Looking for the keyword "gspath" and its value.
+colvars:   Keyword "gspath" not found.
+colvars:   Looking for the keyword "gspathCV" and its value.
+colvars:   Keyword "gspathCV" not found.
+colvars:   Looking for the keyword "gyration" and its value.
+colvars:   Keyword "gyration" not found.
+colvars:   Looking for the keyword "gzpath" and its value.
+colvars:   Keyword "gzpath" not found.
+colvars:   Looking for the keyword "gzpathCV" and its value.
+colvars:   Keyword "gzpathCV" not found.
+colvars:   Looking for the keyword "hBond" and its value.
+colvars:   Keyword "hBond" not found.
+colvars:   Looking for the keyword "inertia" and its value.
+colvars:   Keyword "inertia" not found.
+colvars:   Looking for the keyword "inertiaZ" and its value.
+colvars:   Keyword "inertiaZ" not found.
+colvars:   Looking for the keyword "linearCombination" and its value.
+colvars:   Keyword "linearCombination" not found.
+colvars:   Looking for the keyword "mapTotal" and its value.
+colvars:   Keyword "mapTotal" not found.
+colvars:   Looking for the keyword "neuralNetwork" and its value.
+colvars:   Keyword "neuralNetwork" not found.
+colvars:   Looking for the keyword "orientation" and its value.
+colvars:   Keyword "orientation" not found.
+colvars:   Looking for the keyword "orientationAngle" and its value.
+colvars:   Keyword "orientationAngle" not found.
+colvars:   Looking for the keyword "orientationProj" and its value.
+colvars:   Keyword "orientationProj" not found.
+colvars:   Looking for the keyword "polarPhi" and its value.
+colvars:   Keyword "polarPhi" not found.
+colvars:   Looking for the keyword "polarTheta" and its value.
+colvars:   Keyword "polarTheta" not found.
+colvars:   Looking for the keyword "rmsd" and its value.
+colvars:   Keyword "rmsd" not found.
+colvars:   Looking for the keyword "selfCoordNum" and its value.
+colvars:   Keyword "selfCoordNum" not found.
+colvars:   Looking for the keyword "spinAngle" and its value.
+colvars:   Keyword "spinAngle" not found.
+colvars:   Looking for the keyword "tilt" and its value.
+colvars:   Keyword "tilt" not found.
+colvars:   All components initialized.
+colvars:   Looking for the keyword "customFunction" and its value.
+colvars:   Keyword "customFunction" not found.
+colvars:   Looking for the keyword "scriptedFunction" and its value.
+colvars:   Keyword "scriptedFunction" not found.
+colvars:   This collective variable is a n-dimensional vector with 12 individual components.
+colvars:   DEPS: disabling feature "scalar" in colvar group1
+colvars:   DEPS: colvar group1 enabling "linear"
+colvars:   DEPS: feature "linear" in colvar group1 enabled, ref_count = 1.
+colvars:   DEPS: colvar group1 enabling "homogeneous"
+colvars:   DEPS: feature "homogeneous" in colvar group1 enabled, ref_count = 1.
+colvars:   DEPS: colvar group1 enabling "single_component"
+colvars:   DEPS: feature "single_component" in colvar group1 enabled, ref_count = 1.
+colvars:   Looking for the keyword "timeStepFactor" and its value.
+colvars:   Keyword "timeStepFactor" not found.
+colvars:   # timeStepFactor = 1 [default]
+colvars:   Looking for the keyword "width" and its value.
+colvars:   Keyword "width" not found.
+colvars:   # width = 1 [default]
+colvars:   Looking for the keyword "hardLowerBoundary" and its value.
+colvars:   Keyword "hardLowerBoundary" not found.
+colvars:   # hardLowerBoundary = off [default]
+colvars:   DEPS: disabling feature "hard_lower_boundary" in colvar group1
+colvars:   Looking for the keyword "hardUpperBoundary" and its value.
+colvars:   Keyword "hardUpperBoundary" not found.
+colvars:   # hardUpperBoundary = off [default]
+colvars:   DEPS: disabling feature "hard_upper_boundary" in colvar group1
+colvars:   Looking for the keyword "expandBoundaries" and its value.
+colvars:   Keyword "expandBoundaries" not found.
+colvars:   # expandBoundaries = off [default]
+colvars:   Looking for the keyword "extendedLagrangian" and its value.
+colvars:   Keyword "extendedLagrangian" not found.
+colvars:   # extendedLagrangian = off [default]
+colvars:   DEPS: disabling feature "extended_Lagrangian" in colvar group1
+colvars:   Looking for the keyword "outputValue" and its value.
+colvars:   Keyword "outputValue" not found.
+colvars:   # outputValue = on [default]
+colvars:   DEPS: colvar group1 enabling "output_value"
+colvars:   DEPS: feature "output_value" in colvar group1 enabled, ref_count = 1.
+colvars:   Looking for the keyword "outputVelocity" and its value.
+colvars:   Keyword "outputVelocity" not found.
+colvars:   # outputVelocity = off [default]
+colvars:   Looking for the keyword "outputSystemForce" and its value.
+colvars:   Keyword "outputSystemForce" not found.
+colvars:   Looking for the keyword "outputTotalForce" and its value.
+colvars:   Keyword "outputTotalForce" not found.
+colvars:   # outputTotalForce = off [default]
+colvars:   DEPS: disabling feature "output_total_force" in colvar group1
+colvars:   Looking for the keyword "outputAppliedForce" and its value.
+colvars:   Keyword "outputAppliedForce" not found.
+colvars:   # outputAppliedForce = off [default]
+colvars:   DEPS: disabling feature "output_applied_force" in colvar group1
+colvars:   Looking for the keyword "subtractAppliedForce" and its value.
+colvars:   Keyword "subtractAppliedForce" not found.
+colvars:   # subtractAppliedForce = off [default]
+colvars:   DEPS: disabling feature "subtract_applied_force_from_total_force" in colvar group1
+colvars:   DEPS: colvar group1 enabling "active"
+colvars:   active requires alt scalar
+colvars:   DEPS: colvar group1 testing "scalar"
+colvars:   active requires alt linear
+colvars:   DEPS: colvar group1 testing "linear"
+colvars:   DEPS: colvar group1 enabling "linear"
+colvars:   DEPS: bumping ref_count to 1
+colvars:   DEPS: feature "active" in colvar group1 enabled, ref_count = 1.
+colvars:   Looking for the keyword "runAve" and its value.
+colvars:   Keyword "runAve" not found.
+colvars:   # runAve = off [default]
+colvars:   Looking for the keyword "corrFunc" and its value.
+colvars:   Keyword "corrFunc" not found.
+colvars:   # corrFunc = off [default]
+colvars:   Done initializing collective variable "group1".
+colvars:   Configuration string for "colvar": "
+colvars: 
+colvars:     name group1
+colvars:     cartesian {
+colvars:         atoms {
+colvars:             indexGroup group1
+colvars:         }
+colvars:     }
+colvars: ".
+colvars: Looking for the keyword "colvar" and its value.
+colvars: Keyword value = "
+colvars:     name group2
+colvars:     cartesian {
+colvars:         atoms {
+colvars:             indexGroup group2
+colvars:         }
+colvars:     }
+colvars: ".
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new collective variable.
+colvars:   Looking for the keyword "name" and its value.
+colvars:   Keyword value = "group2".
+colvars:   Looking for the keyword "name" and its value.
+colvars:   Keyword "name" not found.
+colvars:   # name = "group2"
+colvars:   Looking for the keyword "alchFLambda" and its value.
+colvars:   Keyword "alchFLambda" not found.
+colvars:   Looking for the keyword "alchLambda" and its value.
+colvars:   Keyword "alchLambda" not found.
+colvars:   Looking for the keyword "alpha" and its value.
+colvars:   Keyword "alpha" not found.
+colvars:   Looking for the keyword "angle" and its value.
+colvars:   Keyword "angle" not found.
+colvars:   Looking for the keyword "aspath" and its value.
+colvars:   Keyword "aspath" not found.
+colvars:   Looking for the keyword "aspathCV" and its value.
+colvars:   Keyword "aspathCV" not found.
+colvars:   Looking for the keyword "azpath" and its value.
+colvars:   Keyword "azpath" not found.
+colvars:   Looking for the keyword "azpathCV" and its value.
+colvars:   Keyword "azpathCV" not found.
+colvars:   Looking for the keyword "cartesian" and its value.
+colvars:   Keyword value = "
+colvars:         atoms {
+colvars:             indexGroup group2
+colvars:         }
+colvars: ".
+colvars:   Initializing a new "cartesian" component, with configuration:
+colvars: 
+colvars:         atoms {
+colvars:             indexGroup group2
+colvars:         }
+colvars:   DEPS: uninitialized colvar component enabling "active"
+colvars:   DEPS: feature "active" in uninitialized colvar component enabled, ref_count = 1.
+colvars:   DEPS: uninitialized colvar component enabling "explicit_gradient"
+colvars:   explicit_gradient requires exclude scalable_calculation
+colvars:   explicit_gradient requires exclude scalable_calculation_of_centers_of_mass
+colvars:   DEPS: feature "explicit_gradient" in uninitialized colvar component enabled, ref_count = 1.
+colvars:   DEPS: uninitialized colvar component enabling "use_minimum-image_with_PBCs"
+colvars:   DEPS: feature "use_minimum-image_with_PBCs" in uninitialized colvar component enabled, ref_count = 1.
+colvars:   DEPS: disabling feature "explicit_gradient" in unnamed cvc of type "cartesian"
+colvars:     Initializing cvc base object.
+colvars:     Looking for the keyword "name" and its value.
+colvars:     Keyword "name" not found.
+colvars:     # name = "" [default]
+colvars:     Looking for the keyword "componentCoeff" and its value.
+colvars:     Keyword "componentCoeff" not found.
+colvars:     # componentCoeff = 1 [default]
+colvars:     Looking for the keyword "componentExp" and its value.
+colvars:     Keyword "componentExp" not found.
+colvars:     # componentExp = 1 [default]
+colvars:     Looking for the keyword "period" and its value.
+colvars:     Keyword "period" not found.
+colvars:     # period = 0 [default]
+colvars:     Looking for the keyword "wrapAround" and its value.
+colvars:     Keyword "wrapAround" not found.
+colvars:     # wrapAround = 0 [default]
+colvars:     Looking for the keyword "debugGradients" and its value.
+colvars:     Keyword "debugGradients" not found.
+colvars:     DEPS: disabling feature "debug_gradient" in unnamed cvc of type "cartesian"
+colvars:     Looking for the keyword "forceNoPBC" and its value.
+colvars:     Keyword "forceNoPBC" not found.
+colvars:     # forceNoPBC = off [default]
+colvars:     DEPS: unnamed cvc of type "cartesian" enabling "use_minimum-image_with_PBCs"
+colvars:     Looking for the keyword "scalable" and its value.
+colvars:     Keyword "scalable" not found.
+colvars:     # scalable = on [default]
+colvars:     Done initializing cvc base object.
+colvars:     Looking for the keyword "atoms" and its value.
+colvars:     Keyword value = "
+colvars:             indexGroup group2
+colvars: ".
+colvars:       Initializing atom group "atoms".
+colvars:       Looking for the keyword "name" and its value.
+colvars:       Keyword "name" not found.
+colvars:       # name = "" [default]
+colvars:       Looking for the keyword "centerToOrigin" and its value.
+colvars:       Keyword "centerToOrigin" not found.
+colvars:       # centerToOrigin = off [default]
+colvars:       DEPS: disabling feature "center_to_origin" in atom group atoms
+colvars:       Looking for the keyword "centerReference" and its value.
+colvars:       Keyword "centerReference" not found.
+colvars:       DEPS: disabling feature "center_to_reference" in atom group atoms
+colvars:       Looking for the keyword "centerToReference" and its value.
+colvars:       Keyword "centerToReference" not found.
+colvars:       # centerToReference = off [default]
+colvars:       DEPS: disabling feature "center_to_reference" in atom group atoms
+colvars:       Looking for the keyword "rotateReference" and its value.
+colvars:       Keyword "rotateReference" not found.
+colvars:       DEPS: disabling feature "rotate_to_origin" in atom group atoms
+colvars:       Looking for the keyword "rotateToReference" and its value.
+colvars:       Keyword "rotateToReference" not found.
+colvars:       # rotateToReference = off [default]
+colvars:       DEPS: disabling feature "rotate_to_origin" in atom group atoms
+colvars:       Looking for the keyword "atomsOfGroup" and its value.
+colvars:       Keyword "atomsOfGroup" not found.
+colvars:       # atomsOfGroup = "" [default]
+colvars:       Looking for the keyword "atomNumbers" and its value.
+colvars:       Keyword "atomNumbers" not found.
+colvars:       Looking for the keyword "indexGroup" and its value.
+colvars:       Keyword value = "group2".
+colvars:       Looking for the keyword "indexGroup" and its value.
+colvars:       Keyword "indexGroup" not found.
+colvars:       # indexGroup = "group2"
+colvars:       Looking for the keyword "atomNumbersRange" and its value.
+colvars:       Keyword "atomNumbersRange" not found.
+colvars:       Looking for the keyword "psfSegID" and its value.
+colvars:       Keyword "psfSegID" not found.
+colvars:       # psfSegID =  [default]
+colvars:       Looking for the keyword "atomNameResidueRange" and its value.
+colvars:       Keyword "atomNameResidueRange" not found.
+colvars:       Looking for the keyword "atomsFile" and its value.
+colvars:       Keyword "atomsFile" not found.
+colvars:       # atomsFile = "" [default]
+colvars:       Looking for the keyword "dummyAtom" and its value.
+colvars:       Keyword "dummyAtom" not found.
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       Looking for the keyword "enableForces" and its value.
+colvars:       Keyword "enableForces" not found.
+colvars:       Looking for the keyword "enableFitGradients" and its value.
+colvars:       Keyword "enableFitGradients" not found.
+colvars:       # enableFitGradients = on [default]
+colvars:       Looking for the keyword "printAtomIDs" and its value.
+colvars:       Keyword "printAtomIDs" not found.
+colvars:       # printAtomIDs = off [default]
+colvars:       Done initializing atom group "atoms".
+colvars:       Atom group "atoms" defined with 4 atoms requested: total mass = 54.028, total charge = -0.4.
+colvars:       DEPS: unnamed cvc of type "cartesian" enabling "explicit_atom_groups"
+colvars:       DEPS: feature "explicit_atom_groups" in unnamed cvc of type "cartesian" enabled, ref_count = 1.
+colvars:       Configuration string for "atoms": "
+colvars: 
+colvars:             indexGroup group2
+colvars: ".
+colvars:     Looking for the keyword "useX" and its value.
+colvars:     Keyword "useX" not found.
+colvars:     # useX = on [default]
+colvars:     Looking for the keyword "useY" and its value.
+colvars:     Keyword "useY" not found.
+colvars:     # useY = on [default]
+colvars:     Looking for the keyword "useZ" and its value.
+colvars:     Keyword "useZ" not found.
+colvars:     # useZ = on [default]
+colvars:     Configuration string for "cartesian": "
+colvars: 
+colvars:         atoms {
+colvars:             indexGroup group2
+colvars:         }
+colvars: ".
+colvars:   Done initializing a "cartesian" component, named "cartesian0001".
+colvars:   Parsed 1 components at this time.
+colvars:   Looking for the keyword "cartesian" and its value.
+colvars:   Keyword "cartesian" not found.
+colvars:   Looking for the keyword "coordNum" and its value.
+colvars:   Keyword "coordNum" not found.
+colvars:   Looking for the keyword "customColvar" and its value.
+colvars:   Keyword "customColvar" not found.
+colvars:   Looking for the keyword "dihedral" and its value.
+colvars:   Keyword "dihedral" not found.
+colvars:   Looking for the keyword "dihedralPC" and its value.
+colvars:   Keyword "dihedralPC" not found.
+colvars:   Looking for the keyword "dipoleAngle" and its value.
+colvars:   Keyword "dipoleAngle" not found.
+colvars:   Looking for the keyword "dipoleMagnitude" and its value.
+colvars:   Keyword "dipoleMagnitude" not found.
+colvars:   Looking for the keyword "distance" and its value.
+colvars:   Keyword "distance" not found.
+colvars:   Looking for the keyword "distanceDir" and its value.
+colvars:   Keyword "distanceDir" not found.
+colvars:   Looking for the keyword "distanceInv" and its value.
+colvars:   Keyword "distanceInv" not found.
+colvars:   Looking for the keyword "distancePairs" and its value.
+colvars:   Keyword "distancePairs" not found.
+colvars:   Looking for the keyword "distanceVec" and its value.
+colvars:   Keyword "distanceVec" not found.
+colvars:   Looking for the keyword "distanceXY" and its value.
+colvars:   Keyword "distanceXY" not found.
+colvars:   Looking for the keyword "distanceZ" and its value.
+colvars:   Keyword "distanceZ" not found.
+colvars:   Looking for the keyword "eigenvector" and its value.
+colvars:   Keyword "eigenvector" not found.
+colvars:   Looking for the keyword "eulerPhi" and its value.
+colvars:   Keyword "eulerPhi" not found.
+colvars:   Looking for the keyword "eulerPsi" and its value.
+colvars:   Keyword "eulerPsi" not found.
+colvars:   Looking for the keyword "eulerTheta" and its value.
+colvars:   Keyword "eulerTheta" not found.
+colvars:   Looking for the keyword "groupCoord" and its value.
+colvars:   Keyword "groupCoord" not found.
+colvars:   Looking for the keyword "gspath" and its value.
+colvars:   Keyword "gspath" not found.
+colvars:   Looking for the keyword "gspathCV" and its value.
+colvars:   Keyword "gspathCV" not found.
+colvars:   Looking for the keyword "gyration" and its value.
+colvars:   Keyword "gyration" not found.
+colvars:   Looking for the keyword "gzpath" and its value.
+colvars:   Keyword "gzpath" not found.
+colvars:   Looking for the keyword "gzpathCV" and its value.
+colvars:   Keyword "gzpathCV" not found.
+colvars:   Looking for the keyword "hBond" and its value.
+colvars:   Keyword "hBond" not found.
+colvars:   Looking for the keyword "inertia" and its value.
+colvars:   Keyword "inertia" not found.
+colvars:   Looking for the keyword "inertiaZ" and its value.
+colvars:   Keyword "inertiaZ" not found.
+colvars:   Looking for the keyword "linearCombination" and its value.
+colvars:   Keyword "linearCombination" not found.
+colvars:   Looking for the keyword "mapTotal" and its value.
+colvars:   Keyword "mapTotal" not found.
+colvars:   Looking for the keyword "neuralNetwork" and its value.
+colvars:   Keyword "neuralNetwork" not found.
+colvars:   Looking for the keyword "orientation" and its value.
+colvars:   Keyword "orientation" not found.
+colvars:   Looking for the keyword "orientationAngle" and its value.
+colvars:   Keyword "orientationAngle" not found.
+colvars:   Looking for the keyword "orientationProj" and its value.
+colvars:   Keyword "orientationProj" not found.
+colvars:   Looking for the keyword "polarPhi" and its value.
+colvars:   Keyword "polarPhi" not found.
+colvars:   Looking for the keyword "polarTheta" and its value.
+colvars:   Keyword "polarTheta" not found.
+colvars:   Looking for the keyword "rmsd" and its value.
+colvars:   Keyword "rmsd" not found.
+colvars:   Looking for the keyword "selfCoordNum" and its value.
+colvars:   Keyword "selfCoordNum" not found.
+colvars:   Looking for the keyword "spinAngle" and its value.
+colvars:   Keyword "spinAngle" not found.
+colvars:   Looking for the keyword "tilt" and its value.
+colvars:   Keyword "tilt" not found.
+colvars:   All components initialized.
+colvars:   Looking for the keyword "customFunction" and its value.
+colvars:   Keyword "customFunction" not found.
+colvars:   Looking for the keyword "scriptedFunction" and its value.
+colvars:   Keyword "scriptedFunction" not found.
+colvars:   This collective variable is a n-dimensional vector with 12 individual components.
+colvars:   DEPS: disabling feature "scalar" in colvar group2
+colvars:   DEPS: colvar group2 enabling "linear"
+colvars:   DEPS: feature "linear" in colvar group2 enabled, ref_count = 1.
+colvars:   DEPS: colvar group2 enabling "homogeneous"
+colvars:   DEPS: feature "homogeneous" in colvar group2 enabled, ref_count = 1.
+colvars:   DEPS: colvar group2 enabling "single_component"
+colvars:   DEPS: feature "single_component" in colvar group2 enabled, ref_count = 1.
+colvars:   Looking for the keyword "timeStepFactor" and its value.
+colvars:   Keyword "timeStepFactor" not found.
+colvars:   # timeStepFactor = 1 [default]
+colvars:   Looking for the keyword "width" and its value.
+colvars:   Keyword "width" not found.
+colvars:   # width = 1 [default]
+colvars:   Looking for the keyword "hardLowerBoundary" and its value.
+colvars:   Keyword "hardLowerBoundary" not found.
+colvars:   # hardLowerBoundary = off [default]
+colvars:   DEPS: disabling feature "hard_lower_boundary" in colvar group2
+colvars:   Looking for the keyword "hardUpperBoundary" and its value.
+colvars:   Keyword "hardUpperBoundary" not found.
+colvars:   # hardUpperBoundary = off [default]
+colvars:   DEPS: disabling feature "hard_upper_boundary" in colvar group2
+colvars:   Looking for the keyword "expandBoundaries" and its value.
+colvars:   Keyword "expandBoundaries" not found.
+colvars:   # expandBoundaries = off [default]
+colvars:   Looking for the keyword "extendedLagrangian" and its value.
+colvars:   Keyword "extendedLagrangian" not found.
+colvars:   # extendedLagrangian = off [default]
+colvars:   DEPS: disabling feature "extended_Lagrangian" in colvar group2
+colvars:   Looking for the keyword "outputValue" and its value.
+colvars:   Keyword "outputValue" not found.
+colvars:   # outputValue = on [default]
+colvars:   DEPS: colvar group2 enabling "output_value"
+colvars:   DEPS: feature "output_value" in colvar group2 enabled, ref_count = 1.
+colvars:   Looking for the keyword "outputVelocity" and its value.
+colvars:   Keyword "outputVelocity" not found.
+colvars:   # outputVelocity = off [default]
+colvars:   Looking for the keyword "outputSystemForce" and its value.
+colvars:   Keyword "outputSystemForce" not found.
+colvars:   Looking for the keyword "outputTotalForce" and its value.
+colvars:   Keyword "outputTotalForce" not found.
+colvars:   # outputTotalForce = off [default]
+colvars:   DEPS: disabling feature "output_total_force" in colvar group2
+colvars:   Looking for the keyword "outputAppliedForce" and its value.
+colvars:   Keyword "outputAppliedForce" not found.
+colvars:   # outputAppliedForce = off [default]
+colvars:   DEPS: disabling feature "output_applied_force" in colvar group2
+colvars:   Looking for the keyword "subtractAppliedForce" and its value.
+colvars:   Keyword "subtractAppliedForce" not found.
+colvars:   # subtractAppliedForce = off [default]
+colvars:   DEPS: disabling feature "subtract_applied_force_from_total_force" in colvar group2
+colvars:   DEPS: colvar group2 enabling "active"
+colvars:   active requires alt scalar
+colvars:   DEPS: colvar group2 testing "scalar"
+colvars:   active requires alt linear
+colvars:   DEPS: colvar group2 testing "linear"
+colvars:   DEPS: colvar group2 enabling "linear"
+colvars:   DEPS: bumping ref_count to 1
+colvars:   DEPS: feature "active" in colvar group2 enabled, ref_count = 1.
+colvars:   Looking for the keyword "runAve" and its value.
+colvars:   Keyword "runAve" not found.
+colvars:   # runAve = off [default]
+colvars:   Looking for the keyword "corrFunc" and its value.
+colvars:   Keyword "corrFunc" not found.
+colvars:   # corrFunc = off [default]
+colvars:   Done initializing collective variable "group2".
+colvars:   Configuration string for "colvar": "
+colvars: 
+colvars:     name group2
+colvars:     cartesian {
+colvars:         atoms {
+colvars:             indexGroup group2
+colvars:         }
+colvars:     }
+colvars: ".
+colvars: Looking for the keyword "colvar" and its value.
+colvars: Keyword value = "
+colvars:     name fitting_group1
+colvars:     cartesian {
+colvars:         atoms {
+colvars:             indexGroup heavy_atoms
+colvars:         }
+colvars:     }
+colvars: ".
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new collective variable.
+colvars:   Looking for the keyword "name" and its value.
+colvars:   Keyword value = "fitting_group1".
+colvars:   Looking for the keyword "name" and its value.
+colvars:   Keyword "name" not found.
+colvars:   # name = "fitting_group1"
+colvars:   Looking for the keyword "alchFLambda" and its value.
+colvars:   Keyword "alchFLambda" not found.
+colvars:   Looking for the keyword "alchLambda" and its value.
+colvars:   Keyword "alchLambda" not found.
+colvars:   Looking for the keyword "alpha" and its value.
+colvars:   Keyword "alpha" not found.
+colvars:   Looking for the keyword "angle" and its value.
+colvars:   Keyword "angle" not found.
+colvars:   Looking for the keyword "aspath" and its value.
+colvars:   Keyword "aspath" not found.
+colvars:   Looking for the keyword "aspathCV" and its value.
+colvars:   Keyword "aspathCV" not found.
+colvars:   Looking for the keyword "azpath" and its value.
+colvars:   Keyword "azpath" not found.
+colvars:   Looking for the keyword "azpathCV" and its value.
+colvars:   Keyword "azpathCV" not found.
+colvars:   Looking for the keyword "cartesian" and its value.
+colvars:   Keyword value = "
+colvars:         atoms {
+colvars:             indexGroup heavy_atoms
+colvars:         }
+colvars: ".
+colvars:   Initializing a new "cartesian" component, with configuration:
+colvars: 
+colvars:         atoms {
+colvars:             indexGroup heavy_atoms
+colvars:         }
+colvars:   DEPS: uninitialized colvar component enabling "active"
+colvars:   DEPS: feature "active" in uninitialized colvar component enabled, ref_count = 1.
+colvars:   DEPS: uninitialized colvar component enabling "explicit_gradient"
+colvars:   explicit_gradient requires exclude scalable_calculation
+colvars:   explicit_gradient requires exclude scalable_calculation_of_centers_of_mass
+colvars:   DEPS: feature "explicit_gradient" in uninitialized colvar component enabled, ref_count = 1.
+colvars:   DEPS: uninitialized colvar component enabling "use_minimum-image_with_PBCs"
+colvars:   DEPS: feature "use_minimum-image_with_PBCs" in uninitialized colvar component enabled, ref_count = 1.
+colvars:   DEPS: disabling feature "explicit_gradient" in unnamed cvc of type "cartesian"
+colvars:     Initializing cvc base object.
+colvars:     Looking for the keyword "name" and its value.
+colvars:     Keyword "name" not found.
+colvars:     # name = "" [default]
+colvars:     Looking for the keyword "componentCoeff" and its value.
+colvars:     Keyword "componentCoeff" not found.
+colvars:     # componentCoeff = 1 [default]
+colvars:     Looking for the keyword "componentExp" and its value.
+colvars:     Keyword "componentExp" not found.
+colvars:     # componentExp = 1 [default]
+colvars:     Looking for the keyword "period" and its value.
+colvars:     Keyword "period" not found.
+colvars:     # period = 0 [default]
+colvars:     Looking for the keyword "wrapAround" and its value.
+colvars:     Keyword "wrapAround" not found.
+colvars:     # wrapAround = 0 [default]
+colvars:     Looking for the keyword "debugGradients" and its value.
+colvars:     Keyword "debugGradients" not found.
+colvars:     DEPS: disabling feature "debug_gradient" in unnamed cvc of type "cartesian"
+colvars:     Looking for the keyword "forceNoPBC" and its value.
+colvars:     Keyword "forceNoPBC" not found.
+colvars:     # forceNoPBC = off [default]
+colvars:     DEPS: unnamed cvc of type "cartesian" enabling "use_minimum-image_with_PBCs"
+colvars:     Looking for the keyword "scalable" and its value.
+colvars:     Keyword "scalable" not found.
+colvars:     # scalable = on [default]
+colvars:     Done initializing cvc base object.
+colvars:     Looking for the keyword "atoms" and its value.
+colvars:     Keyword value = "
+colvars:             indexGroup heavy_atoms
+colvars: ".
+colvars:       Initializing atom group "atoms".
+colvars:       Looking for the keyword "name" and its value.
+colvars:       Keyword "name" not found.
+colvars:       # name = "" [default]
+colvars:       Looking for the keyword "centerToOrigin" and its value.
+colvars:       Keyword "centerToOrigin" not found.
+colvars:       # centerToOrigin = off [default]
+colvars:       DEPS: disabling feature "center_to_origin" in atom group atoms
+colvars:       Looking for the keyword "centerReference" and its value.
+colvars:       Keyword "centerReference" not found.
+colvars:       DEPS: disabling feature "center_to_reference" in atom group atoms
+colvars:       Looking for the keyword "centerToReference" and its value.
+colvars:       Keyword "centerToReference" not found.
+colvars:       # centerToReference = off [default]
+colvars:       DEPS: disabling feature "center_to_reference" in atom group atoms
+colvars:       Looking for the keyword "rotateReference" and its value.
+colvars:       Keyword "rotateReference" not found.
+colvars:       DEPS: disabling feature "rotate_to_origin" in atom group atoms
+colvars:       Looking for the keyword "rotateToReference" and its value.
+colvars:       Keyword "rotateToReference" not found.
+colvars:       # rotateToReference = off [default]
+colvars:       DEPS: disabling feature "rotate_to_origin" in atom group atoms
+colvars:       Looking for the keyword "atomsOfGroup" and its value.
+colvars:       Keyword "atomsOfGroup" not found.
+colvars:       # atomsOfGroup = "" [default]
+colvars:       Looking for the keyword "atomNumbers" and its value.
+colvars:       Keyword "atomNumbers" not found.
+colvars:       Looking for the keyword "indexGroup" and its value.
+colvars:       Keyword value = "heavy_atoms".
+colvars:       Looking for the keyword "indexGroup" and its value.
+colvars:       Keyword "indexGroup" not found.
+colvars:       # indexGroup = "heavy_atoms"
+colvars:       Looking for the keyword "atomNumbersRange" and its value.
+colvars:       Keyword "atomNumbersRange" not found.
+colvars:       Looking for the keyword "psfSegID" and its value.
+colvars:       Keyword "psfSegID" not found.
+colvars:       # psfSegID =  [default]
+colvars:       Looking for the keyword "atomNameResidueRange" and its value.
+colvars:       Keyword "atomNameResidueRange" not found.
+colvars:       Looking for the keyword "atomsFile" and its value.
+colvars:       Keyword "atomsFile" not found.
+colvars:       # atomsFile = "" [default]
+colvars:       Looking for the keyword "dummyAtom" and its value.
+colvars:       Keyword "dummyAtom" not found.
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       Looking for the keyword "enableForces" and its value.
+colvars:       Keyword "enableForces" not found.
+colvars:       Looking for the keyword "enableFitGradients" and its value.
+colvars:       Keyword "enableFitGradients" not found.
+colvars:       # enableFitGradients = on [default]
+colvars:       Looking for the keyword "printAtomIDs" and its value.
+colvars:       Keyword "printAtomIDs" not found.
+colvars:       # printAtomIDs = off [default]
+colvars:       Done initializing atom group "atoms".
+colvars:       Atom group "atoms" defined with 51 atoms requested: total mass = 674.397, total charge = -7.64.
+colvars:       DEPS: unnamed cvc of type "cartesian" enabling "explicit_atom_groups"
+colvars:       DEPS: feature "explicit_atom_groups" in unnamed cvc of type "cartesian" enabled, ref_count = 1.
+colvars:       Configuration string for "atoms": "
+colvars: 
+colvars:             indexGroup heavy_atoms
+colvars: ".
+colvars:     Looking for the keyword "useX" and its value.
+colvars:     Keyword "useX" not found.
+colvars:     # useX = on [default]
+colvars:     Looking for the keyword "useY" and its value.
+colvars:     Keyword "useY" not found.
+colvars:     # useY = on [default]
+colvars:     Looking for the keyword "useZ" and its value.
+colvars:     Keyword "useZ" not found.
+colvars:     # useZ = on [default]
+colvars:     Configuration string for "cartesian": "
+colvars: 
+colvars:         atoms {
+colvars:             indexGroup heavy_atoms
+colvars:         }
+colvars: ".
+colvars:   Done initializing a "cartesian" component, named "cartesian0001".
+colvars:   Parsed 1 components at this time.
+colvars:   Looking for the keyword "cartesian" and its value.
+colvars:   Keyword "cartesian" not found.
+colvars:   Looking for the keyword "coordNum" and its value.
+colvars:   Keyword "coordNum" not found.
+colvars:   Looking for the keyword "customColvar" and its value.
+colvars:   Keyword "customColvar" not found.
+colvars:   Looking for the keyword "dihedral" and its value.
+colvars:   Keyword "dihedral" not found.
+colvars:   Looking for the keyword "dihedralPC" and its value.
+colvars:   Keyword "dihedralPC" not found.
+colvars:   Looking for the keyword "dipoleAngle" and its value.
+colvars:   Keyword "dipoleAngle" not found.
+colvars:   Looking for the keyword "dipoleMagnitude" and its value.
+colvars:   Keyword "dipoleMagnitude" not found.
+colvars:   Looking for the keyword "distance" and its value.
+colvars:   Keyword "distance" not found.
+colvars:   Looking for the keyword "distanceDir" and its value.
+colvars:   Keyword "distanceDir" not found.
+colvars:   Looking for the keyword "distanceInv" and its value.
+colvars:   Keyword "distanceInv" not found.
+colvars:   Looking for the keyword "distancePairs" and its value.
+colvars:   Keyword "distancePairs" not found.
+colvars:   Looking for the keyword "distanceVec" and its value.
+colvars:   Keyword "distanceVec" not found.
+colvars:   Looking for the keyword "distanceXY" and its value.
+colvars:   Keyword "distanceXY" not found.
+colvars:   Looking for the keyword "distanceZ" and its value.
+colvars:   Keyword "distanceZ" not found.
+colvars:   Looking for the keyword "eigenvector" and its value.
+colvars:   Keyword "eigenvector" not found.
+colvars:   Looking for the keyword "eulerPhi" and its value.
+colvars:   Keyword "eulerPhi" not found.
+colvars:   Looking for the keyword "eulerPsi" and its value.
+colvars:   Keyword "eulerPsi" not found.
+colvars:   Looking for the keyword "eulerTheta" and its value.
+colvars:   Keyword "eulerTheta" not found.
+colvars:   Looking for the keyword "groupCoord" and its value.
+colvars:   Keyword "groupCoord" not found.
+colvars:   Looking for the keyword "gspath" and its value.
+colvars:   Keyword "gspath" not found.
+colvars:   Looking for the keyword "gspathCV" and its value.
+colvars:   Keyword "gspathCV" not found.
+colvars:   Looking for the keyword "gyration" and its value.
+colvars:   Keyword "gyration" not found.
+colvars:   Looking for the keyword "gzpath" and its value.
+colvars:   Keyword "gzpath" not found.
+colvars:   Looking for the keyword "gzpathCV" and its value.
+colvars:   Keyword "gzpathCV" not found.
+colvars:   Looking for the keyword "hBond" and its value.
+colvars:   Keyword "hBond" not found.
+colvars:   Looking for the keyword "inertia" and its value.
+colvars:   Keyword "inertia" not found.
+colvars:   Looking for the keyword "inertiaZ" and its value.
+colvars:   Keyword "inertiaZ" not found.
+colvars:   Looking for the keyword "linearCombination" and its value.
+colvars:   Keyword "linearCombination" not found.
+colvars:   Looking for the keyword "mapTotal" and its value.
+colvars:   Keyword "mapTotal" not found.
+colvars:   Looking for the keyword "neuralNetwork" and its value.
+colvars:   Keyword "neuralNetwork" not found.
+colvars:   Looking for the keyword "orientation" and its value.
+colvars:   Keyword "orientation" not found.
+colvars:   Looking for the keyword "orientationAngle" and its value.
+colvars:   Keyword "orientationAngle" not found.
+colvars:   Looking for the keyword "orientationProj" and its value.
+colvars:   Keyword "orientationProj" not found.
+colvars:   Looking for the keyword "polarPhi" and its value.
+colvars:   Keyword "polarPhi" not found.
+colvars:   Looking for the keyword "polarTheta" and its value.
+colvars:   Keyword "polarTheta" not found.
+colvars:   Looking for the keyword "rmsd" and its value.
+colvars:   Keyword "rmsd" not found.
+colvars:   Looking for the keyword "selfCoordNum" and its value.
+colvars:   Keyword "selfCoordNum" not found.
+colvars:   Looking for the keyword "spinAngle" and its value.
+colvars:   Keyword "spinAngle" not found.
+colvars:   Looking for the keyword "tilt" and its value.
+colvars:   Keyword "tilt" not found.
+colvars:   All components initialized.
+colvars:   Looking for the keyword "customFunction" and its value.
+colvars:   Keyword "customFunction" not found.
+colvars:   Looking for the keyword "scriptedFunction" and its value.
+colvars:   Keyword "scriptedFunction" not found.
+colvars:   This collective variable is a n-dimensional vector with 153 individual components.
+colvars:   DEPS: disabling feature "scalar" in colvar fitting_group1
+colvars:   DEPS: colvar fitting_group1 enabling "linear"
+colvars:   DEPS: feature "linear" in colvar fitting_group1 enabled, ref_count = 1.
+colvars:   DEPS: colvar fitting_group1 enabling "homogeneous"
+colvars:   DEPS: feature "homogeneous" in colvar fitting_group1 enabled, ref_count = 1.
+colvars:   DEPS: colvar fitting_group1 enabling "single_component"
+colvars:   DEPS: feature "single_component" in colvar fitting_group1 enabled, ref_count = 1.
+colvars:   Looking for the keyword "timeStepFactor" and its value.
+colvars:   Keyword "timeStepFactor" not found.
+colvars:   # timeStepFactor = 1 [default]
+colvars:   Looking for the keyword "width" and its value.
+colvars:   Keyword "width" not found.
+colvars:   # width = 1 [default]
+colvars:   Looking for the keyword "hardLowerBoundary" and its value.
+colvars:   Keyword "hardLowerBoundary" not found.
+colvars:   # hardLowerBoundary = off [default]
+colvars:   DEPS: disabling feature "hard_lower_boundary" in colvar fitting_group1
+colvars:   Looking for the keyword "hardUpperBoundary" and its value.
+colvars:   Keyword "hardUpperBoundary" not found.
+colvars:   # hardUpperBoundary = off [default]
+colvars:   DEPS: disabling feature "hard_upper_boundary" in colvar fitting_group1
+colvars:   Looking for the keyword "expandBoundaries" and its value.
+colvars:   Keyword "expandBoundaries" not found.
+colvars:   # expandBoundaries = off [default]
+colvars:   Looking for the keyword "extendedLagrangian" and its value.
+colvars:   Keyword "extendedLagrangian" not found.
+colvars:   # extendedLagrangian = off [default]
+colvars:   DEPS: disabling feature "extended_Lagrangian" in colvar fitting_group1
+colvars:   Looking for the keyword "outputValue" and its value.
+colvars:   Keyword "outputValue" not found.
+colvars:   # outputValue = on [default]
+colvars:   DEPS: colvar fitting_group1 enabling "output_value"
+colvars:   DEPS: feature "output_value" in colvar fitting_group1 enabled, ref_count = 1.
+colvars:   Looking for the keyword "outputVelocity" and its value.
+colvars:   Keyword "outputVelocity" not found.
+colvars:   # outputVelocity = off [default]
+colvars:   Looking for the keyword "outputSystemForce" and its value.
+colvars:   Keyword "outputSystemForce" not found.
+colvars:   Looking for the keyword "outputTotalForce" and its value.
+colvars:   Keyword "outputTotalForce" not found.
+colvars:   # outputTotalForce = off [default]
+colvars:   DEPS: disabling feature "output_total_force" in colvar fitting_group1
+colvars:   Looking for the keyword "outputAppliedForce" and its value.
+colvars:   Keyword "outputAppliedForce" not found.
+colvars:   # outputAppliedForce = off [default]
+colvars:   DEPS: disabling feature "output_applied_force" in colvar fitting_group1
+colvars:   Looking for the keyword "subtractAppliedForce" and its value.
+colvars:   Keyword "subtractAppliedForce" not found.
+colvars:   # subtractAppliedForce = off [default]
+colvars:   DEPS: disabling feature "subtract_applied_force_from_total_force" in colvar fitting_group1
+colvars:   DEPS: colvar fitting_group1 enabling "active"
+colvars:   active requires alt scalar
+colvars:   DEPS: colvar fitting_group1 testing "scalar"
+colvars:   active requires alt linear
+colvars:   DEPS: colvar fitting_group1 testing "linear"
+colvars:   DEPS: colvar fitting_group1 enabling "linear"
+colvars:   DEPS: bumping ref_count to 1
+colvars:   DEPS: feature "active" in colvar fitting_group1 enabled, ref_count = 1.
+colvars:   Looking for the keyword "runAve" and its value.
+colvars:   Keyword "runAve" not found.
+colvars:   # runAve = off [default]
+colvars:   Looking for the keyword "corrFunc" and its value.
+colvars:   Keyword "corrFunc" not found.
+colvars:   # corrFunc = off [default]
+colvars:   Done initializing collective variable "fitting_group1".
+colvars:   Configuration string for "colvar": "
+colvars: 
+colvars:     name fitting_group1
+colvars:     cartesian {
+colvars:         atoms {
+colvars:             indexGroup heavy_atoms
+colvars:         }
+colvars:     }
+colvars: ".
+colvars: Looking for the keyword "colvar" and its value.
+colvars: Keyword "colvar" not found.
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables initialized, 4 in total.
+colvars: Initializing the collective variables biases.
+colvars: Looking for the keyword "abf" and its value.
+colvars: Keyword "abf" not found.
+colvars: Looking for the keyword "abmd" and its value.
+colvars: Keyword "abmd" not found.
+colvars: Looking for the keyword "ALB" and its value.
+colvars: Keyword "ALB" not found.
+colvars: Looking for the keyword "harmonic" and its value.
+colvars: Keyword value = "
+colvars:     colvars        one
+colvars:     centers        (1.0, 0.1, 0.2)
+colvars:     forceConstant  10.0
+colvars:     outputEnergy   on
+colvars: ".
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new "harmonic" instance.
+colvars:   Looking for the keyword "name" and its value.
+colvars:   Keyword "name" not found.
+colvars:   # name = "harmonic1" [default]
+colvars:   Looking for the keyword "colvars" and its value.
+colvars:   Keyword value = "one".
+colvars:   Looking for the keyword "colvars" and its value.
+colvars:   Keyword "colvars" not found.
+colvars:   # colvars = { one }
+colvars:   Applying this bias to collective variable "one".
+colvars:   Looking for the keyword "stepZeroData" and its value.
+colvars:   Keyword "stepZeroData" not found.
+colvars:   # stepZeroData = off [default]
+colvars:   DEPS: disabling feature "step_zero_data" in bias harmonic1
+colvars:   Looking for the keyword "outputEnergy" and its value.
+colvars:   Keyword value = "on".
+colvars:   Looking for the keyword "outputEnergy" and its value.
+colvars:   Keyword "outputEnergy" not found.
+colvars:   # outputEnergy = on
+colvars:   Looking for the keyword "outputFreq" and its value.
+colvars:   Keyword "outputFreq" not found.
+colvars:   # outputFreq = 10 [default]
+colvars:   Looking for the keyword "bypassExtendedLagrangian" and its value.
+colvars:   Keyword "bypassExtendedLagrangian" not found.
+colvars:   DEPS: disabling feature "bypass_extended_Lagrangian_coordinates" in bias harmonic1
+colvars:   Looking for the keyword "timeStepFactor" and its value.
+colvars:   Keyword "timeStepFactor" not found.
+colvars:   # timeStepFactor = 1 [default]
+colvars:   Looking for the keyword "scaledBiasingForce" and its value.
+colvars:   Keyword "scaledBiasingForce" not found.
+colvars:   DEPS: disabling feature "scale_biasing_force" in bias harmonic1
+colvars:   DEPS: bias harmonic1 enabling "active"
+colvars:     DEPS: colvar one testing "active"
+colvars:     DEPS: re-enabling children's active
+colvars:     DEPS: colvar one enabling "active"
+colvars:     DEPS: bumping ref_count to 1
+colvars:   DEPS: feature "active" in bias harmonic1 enabled, ref_count = 1.
+colvars:   Features of "bias harmonic1" (refcount)
+colvars:   - ON active
+colvars:   -    awake
+colvars:   -    step_zero_data
+colvars:   -    apply_force
+colvars:   -    bypass_extended_Lagrangian_coordinates
+colvars:   -    obtain_total_force
+colvars:   -    output_accumulated_work
+colvars:   -    history_dependent
+colvars:   -    time_dependent
+colvars:   -    require_scalar_variables
+colvars:   -    calculate_a_PMF
+colvars:   -    calculate_TI_samples
+colvars:   -    write_TI_samples_
+colvars:   -    write_TI_PMF
+colvars:   -    scale_biasing_force
+colvars:   -    Bias on extended-Lagrangian variables
+colvars:     * child 1
+colvars:     Features of "colvar one" (refcount)
+colvars:     - ON active (1) 
+colvars:     -    awake
+colvars:     -    gradient
+colvars:     -    collect_gradient
+colvars:     -    collect_atom_ids
+colvars:     -    velocity_from_finite_differences
+colvars:     -    total_force
+colvars:     -    total_force_calculation
+colvars:     -    subtract_applied_force_from_total_force
+colvars:     -    Jacobian_derivative
+colvars:     -    hide_Jacobian_force
+colvars:     -    extended_Lagrangian
+colvars:     -    external
+colvars:     -    Langevin_dynamics
+colvars:     -    output_energy
+colvars:     - ON output_value
+colvars:     -    output_velocity
+colvars:     - ON output_applied_force
+colvars:     -    output_total_force
+colvars:     -    lower_boundary
+colvars:     -    upper_boundary
+colvars:     -    hard_lower_boundary
+colvars:     -    hard_upper_boundary
+colvars:     -    reflecting_lower_boundary
+colvars:     -    reflecting_upper_boundary
+colvars:     -    grid
+colvars:     -    running_average
+colvars:     -    correlation_function
+colvars:     -    scripted
+colvars:     -    custom_function
+colvars:     -    periodic
+colvars:     - ON single_component
+colvars:     -    scalar
+colvars:     - ON linear (1) 
+colvars:     - ON homogeneous
+colvars:     -    multiple_timestep
+colvars:       * child 1
+colvars:       Features of "cvc "distanceDir0001" of type "distanceDir"" (refcount)
+colvars:       - ON active
+colvars:       -    scalar
+colvars:       -    periodic
+colvars:       -    defined_width
+colvars:       - ON defined_lower_boundary
+colvars:       -    defined_upper_boundary
+colvars:       - ON explicit_atom_groups
+colvars:       -    gradient
+colvars:       -    explicit_gradient
+colvars:       -    inverse_gradient
+colvars:       -    Jacobian_derivative
+colvars:       -    total_force_from_one_group
+colvars:       -    debug_gradient
+colvars:       - ON use_minimum-image_with_PBCs
+colvars:       - ON function_of_centers_of_mass
+colvars:       -    scalable_calculation
+colvars:       -    scalable_calculation_of_centers_of_mass
+colvars:       -    collect_atom_ids
+colvars:         * child 1
+colvars:         Features of "atom group group1" (refcount)
+colvars:         -    active
+colvars:         - ON center_to_reference
+colvars:         -    center_to_origin
+colvars:         - ON rotate_to_origin
+colvars:         - ON fitting_group
+colvars:         - ON explicit_atom_gradient (1) 
+colvars:         - ON fit_gradients
+colvars:         -    atomic_forces
+colvars:         -    scalable_group
+colvars:         -    scalable_group_center_of_mass
+colvars:         -    collect_atom_ids
+colvars:         * child 2
+colvars:         Features of "atom group group2" (refcount)
+colvars:         -    active
+colvars:         - ON center_to_reference
+colvars:         -    center_to_origin
+colvars:         - ON rotate_to_origin
+colvars:         - ON fitting_group
+colvars:         - ON explicit_atom_gradient (1) 
+colvars:         - ON fit_gradients
+colvars:         -    atomic_forces
+colvars:         -    scalable_group
+colvars:         -    scalable_group_center_of_mass
+colvars:         -    collect_atom_ids
+colvars:   DEPS: bias harmonic1 enabling "apply_force"
+colvars:     DEPS: colvar one enabling "gradient"
+colvars:       DEPS: cvc "distanceDir0001" of type "distanceDir" enabling "gradient"
+colvars:       DEPS: feature "gradient" in cvc "distanceDir0001" of type "distanceDir" enabled, ref_count = 1.
+colvars:     DEPS: feature "gradient" in colvar one enabled, ref_count = 1.
+colvars:   DEPS: feature "apply_force" in bias harmonic1 enabled, ref_count = 1.
+colvars:   Looking for the keyword "writeTISamples" and its value.
+colvars:   Keyword "writeTISamples" not found.
+colvars:   # writeTISamples = off [default]
+colvars:   DEPS: disabling feature "write_TI_samples_" in bias harmonic1
+colvars:   Looking for the keyword "writeTIPMF" and its value.
+colvars:   Keyword "writeTIPMF" not found.
+colvars:   # writeTIPMF = off [default]
+colvars:   DEPS: disabling feature "write_TI_PMF" in bias harmonic1
+colvars:   Initializing a new restraint bias.
+colvars:   Looking for the keyword "centers" and its value.
+colvars:   Keyword value = "(1.0, 0.1, 0.2)".
+colvars:   Looking for the keyword "centers" and its value.
+colvars:   Keyword "centers" not found.
+colvars:   # centers = { ( 0.9759 , 0.09759 , 0.19518 ) }
+colvars:   colvarbias_restraint: parsing initial centers, i = 0.
+colvars:   colvarbias_restraint: parsing target centers.
+colvars:   Looking for the keyword "targetCenters" and its value.
+colvars:   Keyword "targetCenters" not found.
+colvars:   # targetCenters = { ( 0.9759 , 0.09759 , 0.19518 ) } [default]
+colvars:   Looking for the keyword "outputCenters" and its value.
+colvars:   Keyword "outputCenters" not found.
+colvars:   # outputCenters = off [default]
+colvars:   Looking for the keyword "forceConstant" and its value.
+colvars:   Keyword value = "10.0".
+colvars:   Looking for the keyword "forceConstant" and its value.
+colvars:   Keyword "forceConstant" not found.
+colvars:   # forceConstant = 10
+colvars:   Looking for the keyword "decoupling" and its value.
+colvars:   Keyword "decoupling" not found.
+colvars:   # decoupling = off [default]
+colvars:   Looking for the keyword "targetForceConstant" and its value.
+colvars:   Keyword "targetForceConstant" not found.
+colvars:   # targetForceConstant = -1 [default]
+colvars:   The force constant for colvar "one" will be rescaled to 40 according to the specified width (0.5).
+colvars:   Configuration string for "harmonic": "
+colvars: 
+colvars:     colvars        one
+colvars:     centers        (1.0, 0.1, 0.2)
+colvars:     forceConstant  10.0
+colvars:     outputEnergy   on
+colvars: ".
+colvars: Looking for the keyword "harmonic" and its value.
+colvars: Keyword "harmonic" not found.
+colvars: Looking for the keyword "harmonicWalls" and its value.
+colvars: Keyword "harmonicWalls" not found.
+colvars: Looking for the keyword "histogram" and its value.
+colvars: Keyword "histogram" not found.
+colvars: Looking for the keyword "histogramRestraint" and its value.
+colvars: Keyword "histogramRestraint" not found.
+colvars: Looking for the keyword "linear" and its value.
+colvars: Keyword "linear" not found.
+colvars: Looking for the keyword "metadynamics" and its value.
+colvars: Keyword "metadynamics" not found.
+colvars: Looking for the keyword "reweightaMD" and its value.
+colvars: Keyword "reweightaMD" not found.
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables biases initialized, 1 in total.
+colvars: Configuration string for "colvarmodule": "
+colvars: colvarsTrajFrequency 1
+colvars: colvarsRestartFrequency 10
+colvars: indexFile index.ndx
+colvars: colvar {
+colvars:     name one
+colvars:     outputAppliedForce on
+colvars:     width 0.5
+colvars:     distanceDir {
+colvars:         scalable off
+colvars:         group1 {
+colvars:             indexGroup group1
+colvars:             centerToReference yes
+colvars:             rotateToReference yes
+colvars:             fittingGroup {
+colvars:                 indexGroup heavy_atoms
+colvars:             }
+colvars:             refPositionsFile heavy_atoms_refpos.xyz
+colvars:         }
+colvars:         group2 {
+colvars:             indexGroup group2
+colvars:             centerToReference yes
+colvars:             rotateToReference yes
+colvars:             fittingGroup {
+colvars:                 indexGroup heavy_atoms
+colvars:             }
+colvars:             refPositionsFile heavy_atoms_refpos.xyz
+colvars:         }
+colvars:     }
+colvars: }
+colvars: colvar {
+colvars:     name group1
+colvars:     cartesian {
+colvars:         atoms {
+colvars:             indexGroup group1
+colvars:         }
+colvars:     }
+colvars: }
+colvars: colvar {
+colvars:     name group2
+colvars:     cartesian {
+colvars:         atoms {
+colvars:             indexGroup group2
+colvars:         }
+colvars:     }
+colvars: }
+colvars: colvar {
+colvars:     name fitting_group1
+colvars:     cartesian {
+colvars:         atoms {
+colvars:             indexGroup heavy_atoms
+colvars:         }
+colvars:     }
+colvars: }
+colvars: harmonic {
+colvars:     colvars        one
+colvars:     centers        (1.0, 0.1, 0.2)
+colvars:     forceConstant  10.0
+colvars:     outputEnergy   on
+colvars: }
+colvars: ".
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module (re)initialized.
+colvars: ----------------------------------------------------------------------
+colvars: Updating NAMD interface:
+colvars: updating atomic data (51 atoms).
+colvars: updating group data (0 scalable groups, 0 atoms in total).
+colvars: updating grid object data (0 grid objects in total).
+colvars: 
+colvars: SUMMARY OF COLVARS FEATURES USED SO FAR AND THEIR CITATIONS:
+colvars: 
+colvars: - Colvars module:
+colvars: - Colvars-NAMD interface:
+colvars: - Harmonic colvar bias implementation:
+colvars: - Moving frame of reference:
+colvars: - Optimal rotation via flexible fitting:
+colvars: - cartesian colvar component:
+colvars: - distance colvar component:
+colvars: - distanceDir colvar component (derived from distance):
+colvars:   Fiorin2013 https://doi.org/10.1080/00268976.2013.813594
+colvars: 
+colvars: - NAMD engine:
+colvars:   Phillips2020 https://doi.org/10.1063/5.0014475
+colvars: 
+colvars: updating target temperature (T = 0 K).
+colvars: Updating NAMD interface:
+colvars: updating atomic data (51 atoms).
+colvars: updating group data (0 scalable groups, 0 atoms in total).
+colvars: updating grid object data (0 grid objects in total).
+colvars: updating target temperature (T = 0 K).
+colvars: Current simulation parameters: initial step = 0, integration timestep = 1
+colvars: Updating atomic parameters (masses, charges, etc).
+colvars: Re-initialized atom group for variable "one":0/0. 4 atoms: total mass = 54.028, total charge = -0.72.
+colvars: Re-initialized atom group for variable "one":0/1. 4 atoms: total mass = 54.028, total charge = -0.4.
+colvars: Re-initialized atom group for variable "group1":0/0. 4 atoms: total mass = 54.028, total charge = -0.72.
+colvars: Re-initialized atom group for variable "group2":0/0. 4 atoms: total mass = 54.028, total charge = -0.4.
+colvars: Re-initialized atom group for variable "fitting_group1":0/0. 51 atoms: total mass = 674.397, total charge = -7.64.
+colvars: The restart output state file will be "test.tmp.colvars.state".
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 0
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 0, atoms_ids[size = 51] = { 0, 3, 9, 10, 5, 11, 13, 15, 19, 20, 21, 23, 25, 29, 30, 31, 33, 35, 39, 40, 41, 43, 45, 49, 50, 51, 53, 55, 59, 60, 61, 63, 65, 69, 70, 71, 73, 75, 79, 80, 81, 83, 85, 89, 90, 91, 92, 93, 96, 98, 100 }
+colvars: Step 0, atoms_refcount[size = 51] = { 5, 5, 5, 5, 3, 5, 5, 3, 5, 5, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3 }
+colvars: Step 0, atoms_masses[size = 51] = { 14.007, 12.011, 12.011, 15.999, 12.011, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011, 12.011 }
+colvars: Step 0, atoms_charges[size = 51] = { -0.62, -0.1, 0.51, -0.51, -0.27, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, 0.07, -0.27 }
+colvars: Step 0, atoms_positions[size = 51] = { (  8.42800577274180e+00 ,  4.20078975080390e-02 , -7.44030813065838e-01 ), (  7.00603893758568e+00 , -4.77027509506929e-01 , -6.85943612353956e-01 ), (  6.23200000000000e+00 , -2.52000000000000e-01 ,  6.17000000000000e-01 ), (  5.03400000000000e+00 , -2.07000000000000e-01 ,  6.33000000000000e-01 ), (  7.03995610666207e+00 , -2.00300543189696e+00 , -1.04193958373184e+00 ), (  6.91001275925403e+00 , -2.66002475871675e-01 ,  1.77300130998501e+00 ), (  6.18497319580413e+00 , -1.33026455636757e-01 ,  3.03899989543227e+00 ), (  7.20098993928912e+00 , -3.16951366942949e-01 ,  4.30201369345002e+00 ), (  5.30000000000000e+00 ,  1.14700000000000e+00 ,  3.25300000000000e+00 ), (  4.09600000000000e+00 ,  1.08200000000000e+00 ,  3.60000000000000e+00 ), (  5.87400947185545e+00 ,  2.34899962073679e+00 ,  2.93599795781351e+00 ), (  5.23499049803933e+00 ,  3.60400329104367e+00 ,  2.87702476943395e+00 ), (  6.31703080792449e+00 ,  4.65098893716123e+00 ,  2.47704670452048e+00 ), (  3.91100000000000e+00 ,  3.67600000000000e+00 ,  2.03500000000000e+00 ), (  2.93600000000000e+00 ,  4.12100000000000e+00 ,  2.58400000000000e+00 ), (  3.81797897004672e+00 ,  3.24301039349424e+00 ,  7.83013174091403e-01 ), (  2.65497580340953e+00 ,  3.21405894953658e+00 , -5.49930612718508e-02 ), (  3.04500477204551e+00 ,  2.74098548721449e+00 , -1.55998622716211e+00 ), (  1.65600000000000e+00 ,  2.18100000000000e+00 ,  5.54000000000000e-01 ), (  4.23000000000000e-01 ,  2.41200000000000e+00 ,  5.81000000000000e-01 ), (  2.00097515551602e+00 ,  9.82010067699391e-01 ,  1.06700297700788e+00 ), (  1.11002766304188e+00 ,  2.00120148972546e-02 ,  1.68902446146746e+00 ), (  2.01697997628800e+00 , -1.21900133911666e+00 ,  2.02197084030096e+00 ), (  4.90000000000000e-01 ,  5.65000000000000e-01 ,  3.01300000000000e+00 ), ( -6.93000000000000e-01 ,  4.01000000000000e-01 ,  3.20700000000000e+00 ), (  1.25802926297224e+00 ,  1.29900303953480e+00 ,  3.82599576849078e+00 ), (  7.95996417270253e-01 ,  1.86998840091244e+00 ,  5.09001061383688e+00 ), (  2.07499799500588e+00 ,  2.57305516052311e+00 ,  5.62095663795779e+00 ), ( -3.45000000000000e-01 ,  2.92000000000000e+00 ,  4.99000000000000e+00 ), ( -1.18700000000000e+00 ,  3.00900000000000e+00 ,  5.89400000000000e+00 ), ( -3.76990681241235e-01 ,  3.70699751602622e+00 ,  3.88398801212656e+00 ), ( -1.44499986122152e+00 ,  4.62799966287603e+00 ,  3.52899942080582e+00 ), ( -7.80011451255797e-01 ,  5.37397741217150e+00 ,  2.40196060783149e+00 ), ( -2.70000000000000e+00 ,  3.89900000000000e+00 ,  2.95400000000000e+00 ), ( -3.84700000000000e+00 ,  4.39200000000000e+00 ,  2.88300000000000e+00 ), ( -2.54397387917553e+00 ,  2.62898608950176e+00 ,  2.51399134457887e+00 ), ( -3.74298744047542e+00 ,  1.86798794555014e+00 ,  2.08600523594121e+00 ), ( -3.40099075517477e+00 ,  7.84978066500381e-01 ,  1.02698122542909e+00 ), ( -4.35600000000000e+00 ,  1.13000000000000e+00 ,  3.21400000000000e+00 ), ( -5.52800000000000e+00 ,  9.60000000000000e-01 ,  3.35400000000000e+00 ), ( -3.49404539245506e+00 ,  6.32987892129414e-01 ,  4.18601013009093e+00 ), ( -3.74097343983803e+00 ,  9.90409488016784e-02 ,  5.46300171939720e+00 ), ( -2.46600201936297e+00 , -4.49044526334245e-01 ,  6.11800127257463e+00 ), ( -4.45300000000000e+00 ,  1.02900000000000e+00 ,  6.42300000000000e+00 ), ( -5.33000000000000e+00 ,  5.83000000000000e-01 ,  7.17200000000000e+00 ), ( -6.28800000000000e+00 ,  3.55300000000000e+00 ,  6.68800000000000e+00 ), ( -6.94100000000000e+00 ,  4.32300000000000e+00 ,  7.42000000000000e+00 ), ( -6.77997933677039e+00 ,  3.20500922354056e+00 ,  5.49202066742435e+00 ), ( -4.07700722498099e+00 ,  2.28599541101650e+00 ,  6.46500631785635e+00 ), ( -4.90700712078004e+00 ,  3.24699297811969e+00 ,  7.21803418633749e+00 ), ( -4.04901756201105e+00 ,  4.48202805957957e+00 ,  7.26299741869277e+00 ) }
+colvars: Step 0, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 0, atom_groups_ids[size = 0] = 
+colvars: Step 0, atom_groups_refcount[size = 0] = 
+colvars: Step 0, atom_groups_masses[size = 0] = 
+colvars: Step 0, atom_groups_charges[size = 0] = 
+colvars: Step 0, atom_groups_coms[size = 0] = 
+colvars: Step 0, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 0, volmaps_ids[size = 0] = 
+colvars: Step 0, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 0
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   [2/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = group1, cvc = 0
+colvars:   Calculating colvar "group1", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   [3/4]: calc_colvars_items_smp(), first = 3, last = 3, cv = fitting_group1, cvc = 0
+colvars:   [1/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = group2, cvc = 0
+colvars:     Colvar component no. 1 within colvar "group1" has value (  8.42800577274180e+00 ,  4.20078975080390e-02 , -7.44030813065838e-01 ,  7.00603893758568e+00 , -4.77027509506929e-01 , -6.85943612353956e-01 ,  6.23200000000000e+00 , -2.52000000000000e-01 ,  6.17000000000000e-01 ,  5.03400000000000e+00 , -2.07000000000000e-01 ,  6.33000000000000e-01 ).
+colvars:   Calculating gradients of colvar "group1".
+colvars:   Calculating colvar "group2", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:     Done calculating gradients of colvar "group1".
+colvars:   Done calculating colvar "group1".
+colvars:   Calculating colvar "fitting_group1", components 0 through 1.
+colvars:     Colvar component no. 1 within colvar "group2" has value (  6.91001275925403e+00 , -2.66002475871675e-01 ,  1.77300130998501e+00 ,  6.18497319580413e+00 , -1.33026455636757e-01 ,  3.03899989543227e+00 ,  5.30000000000000e+00 ,  1.14700000000000e+00 ,  3.25300000000000e+00 ,  4.09600000000000e+00 ,  1.08200000000000e+00 ,  3.60000000000000e+00 ).
+colvars:   Calculating gradients of colvar "group2".
+colvars:     Done calculating gradients of colvar "group2".
+colvars:     Colvar component no. 1 within colvar "one" has value ( -3.39806527406457e-01 ,  7.75672148823430e-03 ,  9.40463373664131e-01 ).
+colvars:   Calculating colvar components.
+colvars:   Calculating gradients of colvar "one".
+colvars:     Calculating fit gradients.
+colvars:   Done calculating colvar "group2".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Colvar component no. 1 within colvar "fitting_group1" has value (  8.42800577274180e+00 ,  4.20078975080390e-02 , -7.44030813065838e-01 ,  7.00603893758568e+00 , -4.77027509506929e-01 , -6.85943612353956e-01 ,  7.03995610666207e+00 , -2.00300543189696e+00 , -1.04193958373184e+00 ,  6.23200000000000e+00 , -2.52000000000000e-01 ,  6.17000000000000e-01 ,  5.03400000000000e+00 , -2.07000000000000e-01 ,  6.33000000000000e-01 ,  6.91001275925403e+00 , -2.66002475871675e-01 ,  1.77300130998501e+00 ,  6.18497319580413e+00 , -1.33026455636757e-01 ,  3.03899989543227e+00 ,  7.20098993928912e+00 , -3.16951366942949e-01 ,  4.30201369345002e+00 ,  5.30000000000000e+00 ,  1.14700000000000e+00 ,  3.25300000000000e+00 ,  4.09600000000000e+00 ,  1.08200000000000e+00 ,  3.60000000000000e+00 ,  5.87400947185545e+00 ,  2.34899962073679e+00 ,  2.93599795781351e+00 ,  5.23499049803933e+00 ,  3.60400329104367e+00 ,  2.87702476943395e+00 ,  6.31703080792449e+00 ,  4.65098893716123e+00 ,  2.47704670452048e+00 ,  3.91100000000000e+00 ,  3.67600000000000e+00 ,  2.03500000000000e+00 ,  2.93600000000000e+00 ,  4.12100000000000e+00 ,  2.58400000000000e+00 ,  3.81797897004672e+00 ,  3.24301039349424e+00 ,  7.83013174091403e-01 ,  2.65497580340953e+00 ,  3.21405894953658e+00 , -5.49930612718508e-02 ,  3.04500477204551e+00 ,  2.74098548721449e+00 , -1.55998622716211e+00 ,  1.65600000000000e+00 ,  2.18100000000000e+00 ,  5.54000000000000e-01 ,  4.23000000000000e-01 ,  2.41200000000000e+00 ,  5.81000000000000e-01 ,  2.00097515551602e+00 ,  9.82010067699391e-01 ,  1.06700297700788e+00 ,  1.11002766304188e+00 ,  2.00120148972546e-02 ,  1.68902446146746e+00 ,  2.01697997628800e+00 , -1.21900133911666e+00 ,  2.02197084030096e+00 ,  4.90000000000000e-01 ,  5.65000000000000e-01 ,  3.01300000000000e+00 , -6.93000000000000e-01 ,  4.01000000000000e-01 ,  3.20700000000000e+00 ,  1.25802926297224e+00 ,  1.29900303953480e+00 ,  3.82599576849078e+00 ,  7.95996417270253e-01 ,  1.86998840091244e+00 ,  5.09001061383688e+00 ,  2.07499799500588e+00 ,  2.57305516052311e+00 ,  5.62095663795779e+00 , -3.45000000000000e-01 ,  2.92000000000000e+00 ,  4.99000000000000e+00 , -1.18700000000000e+00 ,  3.00900000000000e+00 ,  5.89400000000000e+00 , -3.76990681241235e-01 ,  3.70699751602622e+00 ,  3.88398801212656e+00 , -1.44499986122152e+00 ,  4.62799966287603e+00 ,  3.52899942080582e+00 , -7.80011451255797e-01 ,  5.37397741217150e+00 ,  2.40196060783149e+00 , -2.70000000000000e+00 ,  3.89900000000000e+00 ,  2.95400000000000e+00 , -3.84700000000000e+00 ,  4.39200000000000e+00 ,  2.88300000000000e+00 , -2.54397387917553e+00 ,  2.62898608950176e+00 ,  2.51399134457887e+00 , -3.74298744047542e+00 ,  1.86798794555014e+00 ,  2.08600523594121e+00 , -3.40099075517477e+00 ,  7.84978066500381e-01 ,  1.02698122542909e+00 , -4.35600000000000e+00 ,  1.13000000000000e+00 ,  3.21400000000000e+00 , -5.52800000000000e+00 ,  9.60000000000000e-01 ,  3.35400000000000e+00 , -3.49404539245506e+00 ,  6.32987892129414e-01 ,  4.18601013009093e+00 , -3.74097343983803e+00 ,  9.90409488016784e-02 ,  5.46300171939720e+00 , -2.46600201936297e+00 , -4.49044526334245e-01 ,  6.11800127257463e+00 , -4.45300000000000e+00 ,  1.02900000000000e+00 ,  6.42300000000000e+00 , -5.33000000000000e+00 ,  5.83000000000000e-01 ,  7.17200000000000e+00 , -6.28800000000000e+00 ,  3.55300000000000e+00 ,  6.68800000000000e+00 , -6.94100000000000e+00 ,  4.32300000000000e+00 ,  7.42000000000000e+00 , -6.77997933677039e+00 ,  3.20500922354056e+00 ,  5.49202066742435e+00 , -4.07700722498099e+00 ,  2.28599541101650e+00 ,  6.46500631785635e+00 , -4.90700712078004e+00 ,  3.24699297811969e+00 ,  7.21803418633749e+00 , -4.04901756201105e+00 ,  4.48202805957957e+00 ,  7.26299741869277e+00 ).
+colvars:   Calculating gradients of colvar "fitting_group1".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating gradients of colvar "fitting_group1".
+colvars:   Done calculating colvar "fitting_group1".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Calculating fit gradients.
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value ( -3.39806527406457e-01 ,  7.75672148823430e-03 ,  9.40463373664131e-01 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "group1"'s properties.
+colvars:   Colvar "group1" has value (  8.42800577274180e+00 ,  4.20078975080390e-02 , -7.44030813065838e-01 ,  7.00603893758568e+00 , -4.77027509506929e-01 , -6.85943612353956e-01 ,  6.23200000000000e+00 , -2.52000000000000e-01 ,  6.17000000000000e-01 ,  5.03400000000000e+00 , -2.07000000000000e-01 ,  6.33000000000000e-01 ).
+colvars:   Done calculating colvar "group1"'s properties.
+colvars:   Calculating colvar "group2"'s properties.
+colvars:   Colvar "group2" has value (  6.91001275925403e+00 , -2.66002475871675e-01 ,  1.77300130998501e+00 ,  6.18497319580413e+00 , -1.33026455636757e-01 ,  3.03899989543227e+00 ,  5.30000000000000e+00 ,  1.14700000000000e+00 ,  3.25300000000000e+00 ,  4.09600000000000e+00 ,  1.08200000000000e+00 ,  3.60000000000000e+00 ).
+colvars:   Done calculating colvar "group2"'s properties.
+colvars:   Calculating colvar "fitting_group1"'s properties.
+colvars:   Colvar "fitting_group1" has value (  8.42800577274180e+00 ,  4.20078975080390e-02 , -7.44030813065838e-01 ,  7.00603893758568e+00 , -4.77027509506929e-01 , -6.85943612353956e-01 ,  7.03995610666207e+00 , -2.00300543189696e+00 , -1.04193958373184e+00 ,  6.23200000000000e+00 , -2.52000000000000e-01 ,  6.17000000000000e-01 ,  5.03400000000000e+00 , -2.07000000000000e-01 ,  6.33000000000000e-01 ,  6.91001275925403e+00 , -2.66002475871675e-01 ,  1.77300130998501e+00 ,  6.18497319580413e+00 , -1.33026455636757e-01 ,  3.03899989543227e+00 ,  7.20098993928912e+00 , -3.16951366942949e-01 ,  4.30201369345002e+00 ,  5.30000000000000e+00 ,  1.14700000000000e+00 ,  3.25300000000000e+00 ,  4.09600000000000e+00 ,  1.08200000000000e+00 ,  3.60000000000000e+00 ,  5.87400947185545e+00 ,  2.34899962073679e+00 ,  2.93599795781351e+00 ,  5.23499049803933e+00 ,  3.60400329104367e+00 ,  2.87702476943395e+00 ,  6.31703080792449e+00 ,  4.65098893716123e+00 ,  2.47704670452048e+00 ,  3.91100000000000e+00 ,  3.67600000000000e+00 ,  2.03500000000000e+00 ,  2.93600000000000e+00 ,  4.12100000000000e+00 ,  2.58400000000000e+00 ,  3.81797897004672e+00 ,  3.24301039349424e+00 ,  7.83013174091403e-01 ,  2.65497580340953e+00 ,  3.21405894953658e+00 , -5.49930612718508e-02 ,  3.04500477204551e+00 ,  2.74098548721449e+00 , -1.55998622716211e+00 ,  1.65600000000000e+00 ,  2.18100000000000e+00 ,  5.54000000000000e-01 ,  4.23000000000000e-01 ,  2.41200000000000e+00 ,  5.81000000000000e-01 ,  2.00097515551602e+00 ,  9.82010067699391e-01 ,  1.06700297700788e+00 ,  1.11002766304188e+00 ,  2.00120148972546e-02 ,  1.68902446146746e+00 ,  2.01697997628800e+00 , -1.21900133911666e+00 ,  2.02197084030096e+00 ,  4.90000000000000e-01 ,  5.65000000000000e-01 ,  3.01300000000000e+00 , -6.93000000000000e-01 ,  4.01000000000000e-01 ,  3.20700000000000e+00 ,  1.25802926297224e+00 ,  1.29900303953480e+00 ,  3.82599576849078e+00 ,  7.95996417270253e-01 ,  1.86998840091244e+00 ,  5.09001061383688e+00 ,  2.07499799500588e+00 ,  2.57305516052311e+00 ,  5.62095663795779e+00 , -3.45000000000000e-01 ,  2.92000000000000e+00 ,  4.99000000000000e+00 , -1.18700000000000e+00 ,  3.00900000000000e+00 ,  5.89400000000000e+00 , -3.76990681241235e-01 ,  3.70699751602622e+00 ,  3.88398801212656e+00 , -1.44499986122152e+00 ,  4.62799966287603e+00 ,  3.52899942080582e+00 , -7.80011451255797e-01 ,  5.37397741217150e+00 ,  2.40196060783149e+00 , -2.70000000000000e+00 ,  3.89900000000000e+00 ,  2.95400000000000e+00 , -3.84700000000000e+00 ,  4.39200000000000e+00 ,  2.88300000000000e+00 , -2.54397387917553e+00 ,  2.62898608950176e+00 ,  2.51399134457887e+00 , -3.74298744047542e+00 ,  1.86798794555014e+00 ,  2.08600523594121e+00 , -3.40099075517477e+00 ,  7.84978066500381e-01 ,  1.02698122542909e+00 , -4.35600000000000e+00 ,  1.13000000000000e+00 ,  3.21400000000000e+00 , -5.52800000000000e+00 ,  9.60000000000000e-01 ,  3.35400000000000e+00 , -3.49404539245506e+00 ,  6.32987892129414e-01 ,  4.18601013009093e+00 , -3.74097343983803e+00 ,  9.90409488016784e-02 ,  5.46300171939720e+00 , -2.46600201936297e+00 , -4.49044526334245e-01 ,  6.11800127257463e+00 , -4.45300000000000e+00 ,  1.02900000000000e+00 ,  6.42300000000000e+00 , -5.33000000000000e+00 ,  5.83000000000000e-01 ,  7.17200000000000e+00 , -6.28800000000000e+00 ,  3.55300000000000e+00 ,  6.68800000000000e+00 , -6.94100000000000e+00 ,  4.32300000000000e+00 ,  7.42000000000000e+00 , -6.77997933677039e+00 ,  3.20500922354056e+00 ,  5.49202066742435e+00 , -4.07700722498099e+00 ,  2.28599541101650e+00 ,  6.46500631785635e+00 , -4.90700712078004e+00 ,  3.24699297811969e+00 ,  7.21803418633749e+00 , -4.04901756201105e+00 ,  4.48202805957957e+00 ,  7.26299741869277e+00 ).
+colvars:   Done calculating colvar "fitting_group1"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( 67.8285 , 6.78285 , 13.5657 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( 67.8285 , 6.78285 , 13.5657 ) to colvar "one".
+colvars: Adding total bias energy: 59.0741
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "group1".
+colvars:   Done updating colvar "group1".
+colvars:   Updating colvar "group2".
+colvars:   Done updating colvar "group2".
+colvars:   Updating colvar "fitting_group1".
+colvars:   Done updating colvar "fitting_group1".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( 67.8285 , 6.78285 , 13.5657 )
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( -5.24283 , -0.621686 , -1.74324 )
+colvars:   ( -4.49572 , -0.533095 , -1.49482 )
+colvars:   ( -4.49572 , -0.533095 , -1.49482 )
+colvars:   ( -5.98843 , -0.710098 , -1.99115 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.980525 , 0.208361 , 0.707889 )
+colvars:   ( 0.847187 , 0.286419 , 0.7363 )
+colvars:   ( 0.831964 , 0.278148 , 0.715627 )
+colvars:   ( 0.721144 , 0.289021 , 0.66407 )
+colvars:   ( 0.707924 , 0.217011 , 0.555875 )
+colvars:   ( 0.623477 , 0.374153 , 0.723797 )
+colvars:   ( 0.502375 , 0.391122 , 0.674537 )
+colvars:   ( 0.415863 , 0.497748 , 0.770897 )
+colvars:   ( 0.41239 , 0.343411 , 0.553969 )
+colvars:   ( 0.372619 , 0.29912 , 0.468382 )
+colvars:   ( 0.381832 , 0.348698 , 0.54294 )
+colvars:   ( 0.303719 , 0.302613 , 0.43178 )
+colvars:   ( 0.275733 , 0.333551 , 0.458004 )
+colvars:   ( 0.374035 , 0.19566 , 0.325218 )
+colvars:   ( 0.308466 , 0.149439 , 0.221418 )
+colvars:   ( 0.511606 , 0.153877 , 0.349848 )
+colvars:   ( 0.593091 , 0.0538224 , 0.25961 )
+colvars:   ( 0.738774 , 0.0291662 , 0.312961 )
+colvars:   ( 0.600507 , 0.0200257 , 0.217028 )
+colvars:   ( 0.582961 , -0.0503026 , 0.108571 )
+colvars:   ( 0.621867 , 0.0724375 , 0.30284 )
+colvars:   ( 0.617923 , 0.0557667 , 0.27726 )
+colvars:   ( 0.656934 , 0.126134 , 0.398688 )
+colvars:   ( 0.47834 , 0.0623652 , 0.202443 )
+colvars:   ( 0.469948 , 0.00212506 , 0.113539 )
+colvars:   ( 0.364797 , 0.134592 , 0.234653 )
+colvars:   ( 0.225359 , 0.145517 , 0.165945 )
+colvars:   ( 0.123604 , 0.239381 , 0.235366 )
+colvars:   ( 0.195341 , 0.0654024 , 0.03636 )
+colvars:   ( 0.13949 , 0.0270989 , -0.0505699 )
+colvars:   ( 0.235117 , 0.0364732 , 0.0200283 )
+colvars:   ( 0.221044 , -0.0425041 , -0.0983778 )
+colvars:   ( 0.262915 , -0.0474471 , -0.0800596 )
+colvars:   ( 0.30454 , -0.136337 , -0.178744 )
+colvars:   ( 0.255545 , -0.193422 , -0.287693 )
+colvars:   ( 0.432497 , -0.153726 , -0.125944 )
+colvars:   ( 0.518254 , -0.236176 , -0.189105 )
+colvars:   ( 0.664508 , -0.240442 , -0.107027 )
+colvars:   ( 0.4632 , -0.239658 , -0.227084 )
+colvars:   ( 0.469112 , -0.313383 , -0.326152 )
+colvars:   ( 0.407091 , -0.159032 , -0.14862 )
+colvars:   ( 0.34436 , -0.150822 , -0.174944 )
+colvars:   ( 0.324244 , -0.0560804 , -0.055169 )
+colvars:   ( 0.206872 , -0.158964 , -0.269019 )
+colvars:   ( 0.178541 , -0.203801 , -0.348481 )
+colvars:   ( -0.0144018 , -0.207442 , -0.469665 )
+colvars:   ( -0.115821 , -0.225702 , -0.556117 )
+colvars:   ( 0.0990981 , -0.263246 , -0.479038 )
+colvars:   ( 0.11689 , -0.114495 , -0.26127 )
+colvars:   ( -0.0160137 , -0.117953 , -0.346065 )
+colvars:   ( -0.114683 , -0.0297495 , -0.282666 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( 5.24283 , 0.621686 , 1.74324 )
+colvars:   ( 4.49572 , 0.533095 , 1.49482 )
+colvars:   ( 4.49572 , 0.533095 , 1.49482 )
+colvars:   ( 5.98843 , 0.710098 , 1.99115 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( -0.6815 , -0.0870646 , -0.438519 )
+colvars:   ( -0.610334 , -0.175958 , -0.409522 )
+colvars:   ( -0.560732 , -0.152516 , -0.348217 )
+colvars:   ( -0.562005 , -0.206019 , -0.375247 )
+colvars:   ( -0.551575 , -0.143387 , -0.33459 )
+colvars:   ( -0.530032 , -0.304649 , -0.390463 )
+colvars:   ( -0.488409 , -0.348368 , -0.369523 )
+colvars:   ( -0.460313 , -0.463211 , -0.39645 )
+colvars:   ( -0.419939 , -0.311191 , -0.282579 )
+colvars:   ( -0.412296 , -0.284511 , -0.262032 )
+colvars:   ( -0.369557 , -0.305297 , -0.228931 )
+colvars:   ( -0.3045 , -0.26642 , -0.144612 )
+colvars:   ( -0.254997 , -0.282406 , -0.102379 )
+colvars:   ( -0.329137 , -0.156089 , -0.116367 )
+colvars:   ( -0.29345 , -0.125296 , -0.0655582 )
+colvars:   ( -0.393142 , -0.0941533 , -0.151115 )
+colvars:   ( -0.425665 , 0.0109803 , -0.133324 )
+colvars:   ( -0.486297 , 0.0625799 , -0.169643 )
+colvars:   ( -0.462764 , 0.0269574 , -0.163051 )
+colvars:   ( -0.450285 , 0.0873345 , -0.121412 )
+colvars:   ( -0.507307 , -0.0305329 , -0.235639 )
+colvars:   ( -0.540279 , -0.032181 , -0.269684 )
+colvars:   ( -0.591927 , -0.101677 , -0.355214 )
+colvars:   ( -0.478375 , -0.0649877 , -0.22304 )
+colvars:   ( -0.484329 , -0.0181032 , -0.206483 )
+colvars:   ( -0.415674 , -0.144795 , -0.198208 )
+colvars:   ( -0.348452 , -0.178964 , -0.146854 )
+colvars:   ( -0.291288 , -0.275603 , -0.135706 )
+colvars:   ( -0.30602 , -0.101513 , -0.0667915 )
+colvars:   ( -0.288652 , -0.0820378 , -0.0399035 )
+colvars:   ( -0.289997 , -0.0534103 , -0.0274846 )
+colvars:   ( -0.254525 , 0.0261796 , 0.0465887 )
+colvars:   ( -0.237288 , 0.0546097 , 0.0776541 )
+colvars:   ( -0.304016 , 0.119067 , 0.041374 )
+colvars:   ( -0.274172 , 0.16327 , 0.0927428 )
+colvars:   ( -0.38166 , 0.149755 , -0.0221654 )
+colvars:   ( -0.435953 , 0.231401 , -0.0376328 )
+colvars:   ( -0.51685 , 0.256293 , -0.107241 )
+colvars:   ( -0.44268 , 0.209891 , -0.0547671 )
+colvars:   ( -0.447514 , 0.274703 , -0.0284547 )
+colvars:   ( -0.44248 , 0.1173 , -0.0991214 )
+colvars:   ( -0.44425 , 0.0847434 , -0.116572 )
+colvars:   ( -0.463499 , -0.0148166 , -0.183894 )
+colvars:   ( -0.368351 , 0.0719336 , -0.0461905 )
+colvars:   ( -0.369239 , 0.0997629 , -0.0336948 )
+colvars:   ( -0.194146 , 0.105585 , 0.145693 )
+colvars:   ( -0.137942 , 0.106979 , 0.203047 )
+colvars:   ( -0.229174 , 0.18333 , 0.147777 )
+colvars:   ( -0.300383 , 0.0280482 , 0.00123885 )
+colvars:   ( -0.22483 , 0.0127714 , 0.0700847 )
+colvars:   ( -0.164527 , -0.0762928 , 0.0880445 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 0.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
+colvars: colvarmodule::end_of_step(), step = 0.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "group1".
+colvars:   End of step for colvar "group2".
+colvars:   End of step for colvar "fitting_group1".
+colvars: ----------------------------------------------------------------------
+colvars: Step 0, atoms_new_colvar_forces = { ( -4.94380109020736e+00 , -5.00388904640502e-01 , -1.47386559815863e+00 ), ( -4.25887034346859e+00 , -4.22634331302087e-01 , -1.16804598817012e+00 ), ( -4.33658351120613e+00 , -4.50092951033408e-01 , -1.20600109185253e+00 ), ( -5.83208455846301e+00 , -6.36474758865210e-01 , -1.76986309115155e+00 ), (  2.71232531748555e-01 ,  1.25632048086319e-01 ,  3.67409255074628e-01 ), (  5.33627146515550e+00 ,  6.91190199802536e-01 ,  2.07656909073876e+00 ), (  4.50968880718936e+00 ,  5.75848803067544e-01 ,  1.79983797012281e+00 ), ( -4.44501052695659e-02 ,  3.45377122156243e-02 ,  3.74447254352333e-01 ), (  4.48817355031418e+00 ,  5.65314954451102e-01 ,  1.76621340521082e+00 ), (  5.94875680298447e+00 ,  7.24707761830127e-01 ,  2.19749895846013e+00 ), (  1.22753001388897e-02 ,  4.34017304887051e-02 ,  3.14008822405178e-01 ), ( -7.80697849611267e-04 ,  3.61932412570256e-02 ,  2.87168384711426e-01 ), (  2.07361033473052e-02 ,  5.11451171492998e-02 ,  3.55624446863570e-01 ), (  4.48981036871490e-02 ,  3.95707933953106e-02 ,  2.08850570890745e-01 ), (  1.50159624716962e-02 ,  2.41427303559141e-02 ,  1.55859612872436e-01 ), (  1.18463692969193e-01 ,  5.97239231052729e-02 ,  1.98732940462020e-01 ), (  1.67425756640778e-01 ,  6.48027016473707e-02 ,  1.26285440252794e-01 ), (  2.52476962283068e-01 ,  9.17460657890331e-02 ,  1.43318430504137e-01 ), (  1.37743878011550e-01 ,  4.69830445208921e-02 ,  5.39772464142627e-02 ), (  1.32675758834949e-01 ,  3.70319044311048e-02 , -1.28407988568328e-02 ), (  1.14559902356933e-01 ,  4.19045677827880e-02 ,  6.72008825996200e-02 ), (  7.76445955145584e-02 ,  2.35857857533280e-02 ,  7.57631932046199e-03 ), (  6.50078200994428e-02 ,  2.44563690553224e-02 ,  4.34741760720458e-02 ), ( -3.52924814698841e-05 , -2.62247362813921e-03 , -2.05964658376968e-02 ), ( -1.43804694810325e-02 , -1.59781771824823e-02 , -9.29442152582067e-02 ), ( -5.08770104951550e-02 , -1.02029133458509e-02 ,  3.64446437587760e-02 ), ( -1.23092373357461e-01 , -3.34467449133838e-02 ,  1.90906572366346e-02 ), ( -1.67684565489913e-01 , -3.62222146197359e-02 ,  9.96592102664404e-02 ), ( -1.10679336183364e-01 , -3.61104510979557e-02 , -3.04314790816462e-02 ), ( -1.49161855665883e-01 , -5.49388369767760e-02 , -9.04734047750292e-02 ), ( -5.48798679042043e-02 , -1.69371419508729e-02 , -7.45633898018655e-03 ), ( -3.34817413245006e-02 , -1.63245354811410e-02 , -5.17891871208446e-02 ), (  2.56279270454741e-02 ,  7.16265511734566e-03 , -2.40548975951840e-03 ), (  5.24011831872395e-04 , -1.72695796190696e-02 , -1.37370276016371e-01 ), ( -1.86268060074735e-02 , -3.01525977674522e-02 , -1.94949856296420e-01 ), (  5.08365486515878e-02 , -3.97098722060221e-03 , -1.48109358926904e-01 ), (  8.23006804426702e-02 , -4.77487898187540e-03 , -2.26738014259551e-01 ), (  1.47658217162366e-01 ,  1.58512609294484e-02 , -2.14267730284841e-01 ), (  2.05204286258686e-02 , -2.97669344400476e-02 , -2.81851418440884e-01 ), (  2.15981054298106e-02 , -3.86802829304581e-02 , -3.54606960554895e-01 ), ( -3.53890024292071e-02 , -4.17323039104114e-02 , -2.47741104198243e-01 ), ( -9.98896207864740e-02 , -6.60790513521777e-02 , -2.91516258512565e-01 ), ( -1.39254212665718e-01 , -7.08969819297212e-02 , -2.39062632972191e-01 ), ( -1.61479102641855e-01 , -8.70305677041763e-02 , -3.15209319593768e-01 ), ( -1.90698023720256e-01 , -1.04037830628658e-01 , -3.82175651846584e-01 ), ( -2.08547889799338e-01 , -1.01857291465968e-01 , -3.23971823679259e-01 ), ( -2.53762785465945e-01 , -1.18722910421569e-01 , -3.53069902704324e-01 ), ( -1.30076081210408e-01 , -7.99158043524913e-02 , -3.31260946756196e-01 ), ( -1.83492900055176e-01 , -8.64470461357563e-02 , -2.60030769910419e-01 ), ( -2.40844087307098e-01 , -1.05181536366297e-01 , -2.75980792341469e-01 ), ( -2.79209582001028e-01 , -1.06042349967139e-01 , -1.94621752292357e-01 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 0, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 0, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: getnumatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: Executing script function "cv_getnumatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: getnumactiveatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: Executing script function "cv_getnumactiveatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: getnumactiveatomgroups
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: Executing script function "cv_getnumactiveatomgroups"
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 1
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 1, atoms_ids[size = 51] = { 0, 3, 9, 10, 5, 11, 13, 15, 19, 20, 21, 23, 25, 29, 30, 31, 33, 35, 39, 40, 41, 43, 45, 49, 50, 51, 53, 55, 59, 60, 61, 63, 65, 69, 70, 71, 73, 75, 79, 80, 81, 83, 85, 89, 90, 91, 92, 93, 96, 98, 100 }
+colvars: Step 1, atoms_refcount[size = 51] = { 5, 5, 5, 5, 3, 5, 5, 3, 5, 5, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3 }
+colvars: Step 1, atoms_masses[size = 51] = { 14.007, 12.011, 12.011, 15.999, 12.011, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011, 12.011 }
+colvars: Step 1, atoms_charges[size = 51] = { -0.62, -0.1, 0.51, -0.51, -0.27, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, 0.07, -0.27 }
+colvars: Step 1, atoms_positions[size = 51] = { (  8.42020303490900e+00 ,  4.21984069360959e-02 , -7.45621958662384e-01 ), (  7.00355608592927e+00 , -4.79961958151159e-01 , -6.79277613780946e-01 ), (  6.23767243690126e+00 , -2.51247664976774e-01 ,  6.26721383509191e-01 ), (  5.02836169011813e+00 , -2.08046144316483e-01 ,  6.39278154297242e-01 ), (  7.03907223754463e+00 , -2.00682939080258e+00 , -1.03762081772998e+00 ), (  6.90866341721336e+00 , -2.67401315526429e-01 ,  1.77894611421926e+00 ), (  6.18213190571957e+00 , -1.31162429050258e-01 ,  3.03990730230419e+00 ), (  7.19806646042565e+00 , -3.16977085957312e-01 ,  4.30310573442264e+00 ), (  5.30277713134754e+00 ,  1.14009103853889e+00 ,  3.26020667822888e+00 ), (  4.09169403081403e+00 ,  1.07931946025693e+00 ,  3.60442085174786e+00 ), (  5.87383600352927e+00 ,  2.34423028519429e+00 ,  2.94316695743598e+00 ), (  5.23330841320636e+00 ,  3.60157586558440e+00 ,  2.87824114047597e+00 ), (  6.32195902365124e+00 ,  4.64361834811927e+00 ,  2.47418873628834e+00 ), (  3.90567268252602e+00 ,  3.68544884197466e+00 ,  2.03017241936737e+00 ), (  2.93268292003271e+00 ,  4.11879117672839e+00 ,  2.57740419512650e+00 ), (  3.81729640659816e+00 ,  3.24363113269698e+00 ,  7.83854480662681e-01 ), (  2.65736315754659e+00 ,  3.20810259530773e+00 , -6.18610499897525e-02 ), (  3.04748253961770e+00 ,  2.73697181600532e+00 , -1.57072847317123e+00 ), (  1.65396548416683e+00 ,  2.17247889412925e+00 ,  5.62166342903270e-01 ), (  4.23522938188373e-01 ,  2.41894535575529e+00 ,  5.75950497753486e-01 ), (  1.99311759970864e+00 ,  9.90200255894917e-01 ,  1.06367253825329e+00 ), (  1.11563876641110e+00 ,  1.72486259471821e-02 ,  1.68771528424288e+00 ), (  2.01680440836458e+00 , -1.21223505194812e+00 ,  2.02283232615496e+00 ), (  4.93808100265990e-01 ,  5.72993723252768e-01 ,  3.01393252624362e+00 ), ( -6.88662698730657e-01 ,  3.95917840203135e-01 ,  3.20168907388110e+00 ), (  1.26635417611879e+00 ,  1.30187283605317e+00 ,  3.82424717202003e+00 ), (  8.02055834821374e-01 ,  1.87550270986128e+00 ,  5.08797243977945e+00 ), (  2.07403799566278e+00 ,  2.57688568440885e+00 ,  5.62065013454311e+00 ), ( -3.48560352797116e-01 ,  2.92052150124506e+00 ,  4.98852920872505e+00 ), ( -1.18494615851311e+00 ,  3.01232055610406e+00 ,  5.89678755591211e+00 ), ( -3.82031918238650e-01 ,  3.70595277200685e+00 ,  3.87941563994321e+00 ), ( -1.45082115186687e+00 ,  4.62175502345249e+00 ,  3.53071327033099e+00 ), ( -7.75724366525815e-01 ,  5.37503395323720e+00 ,  2.40305640303963e+00 ), ( -2.70209506606141e+00 ,  3.89870943264086e+00 ,  2.94981369790254e+00 ), ( -3.85031568262129e+00 ,  4.39752347927427e+00 ,  2.87664281947560e+00 ), ( -2.54961280488281e+00 ,  2.62499766456799e+00 ,  2.51165327325743e+00 ), ( -3.73779767197526e+00 ,  1.87724750035443e+00 ,  2.08367023958821e+00 ), ( -3.40254375149229e+00 ,  7.87407342268081e-01 ,  1.02115002063011e+00 ), ( -4.34988391190048e+00 ,  1.12609473436594e+00 ,  3.21266554638434e+00 ), ( -5.52818382437095e+00 ,  9.52475200207846e-01 ,  3.35258462236387e+00 ), ( -3.48967725995040e+00 ,  6.30398518804684e-01 ,  4.18272105949592e+00 ), ( -3.74839325777039e+00 ,  1.02522482050505e-01 ,  5.46548318451194e+00 ), ( -2.45559663530938e+00 , -4.43402918780902e-01 ,  6.12151729171110e+00 ), ( -4.45577168758924e+00 ,  1.02426396186823e+00 ,  6.42056223292720e+00 ), ( -5.32862106310225e+00 ,  5.86032608861608e-01 ,  7.17433844471589e+00 ), ( -6.29033034988321e+00 ,  3.54932209171370e+00 ,  6.69033955942084e+00 ), ( -6.93486374837418e+00 ,  4.31932161889822e+00 ,  7.41926514792909e+00 ), ( -6.77302671646158e+00 ,  3.20630969504711e+00 ,  5.49497848134986e+00 ), ( -4.07615699975561e+00 ,  2.28779013613902e+00 ,  6.46796959170672e+00 ), ( -4.91096654810336e+00 ,  3.24745826093006e+00 ,  7.21735228072137e+00 ), ( -4.05359797432833e+00 ,  4.48287924773665e+00 ,  7.26229835759540e+00 ) }
+colvars: Step 1, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 1, atom_groups_ids[size = 0] = 
+colvars: Step 1, atom_groups_refcount[size = 0] = 
+colvars: Step 1, atom_groups_masses[size = 0] = 
+colvars: Step 1, atom_groups_charges[size = 0] = 
+colvars: Step 1, atom_groups_coms[size = 0] = 
+colvars: Step 1, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 1, volmaps_ids[size = 0] = 
+colvars: Step 1, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 1
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   [3/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = group1, cvc = 0
+colvars:   [2/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = group2, cvc = 0
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   Calculating colvar "group2", components 0 through 1.
+colvars:   [1/4]: calc_colvars_items_smp(), first = 3, last = 3, cv = fitting_group1, cvc = 0
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar "group1", components 0 through 1.
+colvars:   Calculating colvar "fitting_group1", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar components.
+colvars:     Colvar component no. 1 within colvar "group1" has value (  8.42020303490900e+00 ,  4.21984069360959e-02 , -7.45621958662384e-01 ,  7.00355608592927e+00 , -4.79961958151159e-01 , -6.79277613780946e-01 ,  6.23767243690126e+00 , -2.51247664976774e-01 ,  6.26721383509191e-01 ,  5.02836169011813e+00 , -2.08046144316483e-01 ,  6.39278154297242e-01 ).
+colvars:   Calculating gradients of colvar "group1".
+colvars:     Colvar component no. 1 within colvar "group2" has value (  6.90866341721336e+00 , -2.67401315526429e-01 ,  1.77894611421926e+00 ,  6.18213190571957e+00 , -1.31162429050258e-01 ,  3.03990730230419e+00 ,  5.30277713134754e+00 ,  1.14009103853889e+00 ,  3.26020667822888e+00 ,  4.09169403081403e+00 ,  1.07931946025693e+00 ,  3.60442085174786e+00 ).
+colvars:     Done calculating gradients of colvar "group1".
+colvars:   Calculating gradients of colvar "group2".
+colvars:     Done calculating gradients of colvar "group2".
+colvars:   Done calculating colvar "group2".
+colvars:   Done calculating colvar "group1".
+colvars:     Colvar component no. 1 within colvar "one" has value ( -3.39355617493064e-01 ,  6.97292683121385e-03 ,  9.40632310293086e-01 ).
+colvars:   Calculating gradients of colvar "one".
+colvars:     Calculating fit gradients.
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Colvar component no. 1 within colvar "fitting_group1" has value (  8.42020303490900e+00 ,  4.21984069360959e-02 , -7.45621958662384e-01 ,  7.00355608592927e+00 , -4.79961958151159e-01 , -6.79277613780946e-01 ,  7.03907223754463e+00 , -2.00682939080258e+00 , -1.03762081772998e+00 ,  6.23767243690126e+00 , -2.51247664976774e-01 ,  6.26721383509191e-01 ,  5.02836169011813e+00 , -2.08046144316483e-01 ,  6.39278154297242e-01 ,  6.90866341721336e+00 , -2.67401315526429e-01 ,  1.77894611421926e+00 ,  6.18213190571957e+00 , -1.31162429050258e-01 ,  3.03990730230419e+00 ,  7.19806646042565e+00 , -3.16977085957312e-01 ,  4.30310573442264e+00 ,  5.30277713134754e+00 ,  1.14009103853889e+00 ,  3.26020667822888e+00 ,  4.09169403081403e+00 ,  1.07931946025693e+00 ,  3.60442085174786e+00 ,  5.87383600352927e+00 ,  2.34423028519429e+00 ,  2.94316695743598e+00 ,  5.23330841320636e+00 ,  3.60157586558440e+00 ,  2.87824114047597e+00 ,  6.32195902365124e+00 ,  4.64361834811927e+00 ,  2.47418873628834e+00 ,  3.90567268252602e+00 ,  3.68544884197466e+00 ,  2.03017241936737e+00 ,  2.93268292003271e+00 ,  4.11879117672839e+00 ,  2.57740419512650e+00 ,  3.81729640659816e+00 ,  3.24363113269698e+00 ,  7.83854480662681e-01 ,  2.65736315754659e+00 ,  3.20810259530773e+00 , -6.18610499897525e-02 ,  3.04748253961770e+00 ,  2.73697181600532e+00 , -1.57072847317123e+00 ,  1.65396548416683e+00 ,  2.17247889412925e+00 ,  5.62166342903270e-01 ,  4.23522938188373e-01 ,  2.41894535575529e+00 ,  5.75950497753486e-01 ,  1.99311759970864e+00 ,  9.90200255894917e-01 ,  1.06367253825329e+00 ,  1.11563876641110e+00 ,  1.72486259471821e-02 ,  1.68771528424288e+00 ,  2.01680440836458e+00 , -1.21223505194812e+00 ,  2.02283232615496e+00 ,  4.93808100265990e-01 ,  5.72993723252768e-01 ,  3.01393252624362e+00 , -6.88662698730657e-01 ,  3.95917840203135e-01 ,  3.20168907388110e+00 ,  1.26635417611879e+00 ,  1.30187283605317e+00 ,  3.82424717202003e+00 ,  8.02055834821374e-01 ,  1.87550270986128e+00 ,  5.08797243977945e+00 ,  2.07403799566278e+00 ,  2.57688568440885e+00 ,  5.62065013454311e+00 , -3.48560352797116e-01 ,  2.92052150124506e+00 ,  4.98852920872505e+00 , -1.18494615851311e+00 ,  3.01232055610406e+00 ,  5.89678755591211e+00 , -3.82031918238650e-01 ,  3.70595277200685e+00 ,  3.87941563994321e+00 , -1.45082115186687e+00 ,  4.62175502345249e+00 ,  3.53071327033099e+00 , -7.75724366525815e-01 ,  5.37503395323720e+00 ,  2.40305640303963e+00 , -2.70209506606141e+00 ,  3.89870943264086e+00 ,  2.94981369790254e+00 , -3.85031568262129e+00 ,  4.39752347927427e+00 ,  2.87664281947560e+00 , -2.54961280488281e+00 ,  2.62499766456799e+00 ,  2.51165327325743e+00 , -3.73779767197526e+00 ,  1.87724750035443e+00 ,  2.08367023958821e+00 , -3.40254375149229e+00 ,  7.87407342268081e-01 ,  1.02115002063011e+00 , -4.34988391190048e+00 ,  1.12609473436594e+00 ,  3.21266554638434e+00 , -5.52818382437095e+00 ,  9.52475200207846e-01 ,  3.35258462236387e+00 , -3.48967725995040e+00 ,  6.30398518804684e-01 ,  4.18272105949592e+00 , -3.74839325777039e+00 ,  1.02522482050505e-01 ,  5.46548318451194e+00 , -2.45559663530938e+00 , -4.43402918780902e-01 ,  6.12151729171110e+00 , -4.45577168758924e+00 ,  1.02426396186823e+00 ,  6.42056223292720e+00 , -5.32862106310225e+00 ,  5.86032608861608e-01 ,  7.17433844471589e+00 , -6.29033034988321e+00 ,  3.54932209171370e+00 ,  6.69033955942084e+00 , -6.93486374837418e+00 ,  4.31932161889822e+00 ,  7.41926514792909e+00 , -6.77302671646158e+00 ,  3.20630969504711e+00 ,  5.49497848134986e+00 , -4.07615699975561e+00 ,  2.28779013613902e+00 ,  6.46796959170672e+00 , -4.91096654810336e+00 ,  3.24745826093006e+00 ,  7.21735228072137e+00 , -4.05359797432833e+00 ,  4.48287924773665e+00 ,  7.26229835759540e+00 ).
+colvars:   Calculating gradients of colvar "fitting_group1".
+colvars:     Done calculating gradients of colvar "fitting_group1".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:   Done calculating colvar "fitting_group1".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Calculating fit gradients.
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value ( -3.39355617493064e-01 ,  6.97292683121385e-03 ,  9.40632310293086e-01 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "group1"'s properties.
+colvars:   Colvar "group1" has value (  8.42020303490900e+00 ,  4.21984069360959e-02 , -7.45621958662384e-01 ,  7.00355608592927e+00 , -4.79961958151159e-01 , -6.79277613780946e-01 ,  6.23767243690126e+00 , -2.51247664976774e-01 ,  6.26721383509191e-01 ,  5.02836169011813e+00 , -2.08046144316483e-01 ,  6.39278154297242e-01 ).
+colvars:   Done calculating colvar "group1"'s properties.
+colvars:   Calculating colvar "group2"'s properties.
+colvars:   Colvar "group2" has value (  6.90866341721336e+00 , -2.67401315526429e-01 ,  1.77894611421926e+00 ,  6.18213190571957e+00 , -1.31162429050258e-01 ,  3.03990730230419e+00 ,  5.30277713134754e+00 ,  1.14009103853889e+00 ,  3.26020667822888e+00 ,  4.09169403081403e+00 ,  1.07931946025693e+00 ,  3.60442085174786e+00 ).
+colvars:   Done calculating colvar "group2"'s properties.
+colvars:   Calculating colvar "fitting_group1"'s properties.
+colvars:   Colvar "fitting_group1" has value (  8.42020303490900e+00 ,  4.21984069360959e-02 , -7.45621958662384e-01 ,  7.00355608592927e+00 , -4.79961958151159e-01 , -6.79277613780946e-01 ,  7.03907223754463e+00 , -2.00682939080258e+00 , -1.03762081772998e+00 ,  6.23767243690126e+00 , -2.51247664976774e-01 ,  6.26721383509191e-01 ,  5.02836169011813e+00 , -2.08046144316483e-01 ,  6.39278154297242e-01 ,  6.90866341721336e+00 , -2.67401315526429e-01 ,  1.77894611421926e+00 ,  6.18213190571957e+00 , -1.31162429050258e-01 ,  3.03990730230419e+00 ,  7.19806646042565e+00 , -3.16977085957312e-01 ,  4.30310573442264e+00 ,  5.30277713134754e+00 ,  1.14009103853889e+00 ,  3.26020667822888e+00 ,  4.09169403081403e+00 ,  1.07931946025693e+00 ,  3.60442085174786e+00 ,  5.87383600352927e+00 ,  2.34423028519429e+00 ,  2.94316695743598e+00 ,  5.23330841320636e+00 ,  3.60157586558440e+00 ,  2.87824114047597e+00 ,  6.32195902365124e+00 ,  4.64361834811927e+00 ,  2.47418873628834e+00 ,  3.90567268252602e+00 ,  3.68544884197466e+00 ,  2.03017241936737e+00 ,  2.93268292003271e+00 ,  4.11879117672839e+00 ,  2.57740419512650e+00 ,  3.81729640659816e+00 ,  3.24363113269698e+00 ,  7.83854480662681e-01 ,  2.65736315754659e+00 ,  3.20810259530773e+00 , -6.18610499897525e-02 ,  3.04748253961770e+00 ,  2.73697181600532e+00 , -1.57072847317123e+00 ,  1.65396548416683e+00 ,  2.17247889412925e+00 ,  5.62166342903270e-01 ,  4.23522938188373e-01 ,  2.41894535575529e+00 ,  5.75950497753486e-01 ,  1.99311759970864e+00 ,  9.90200255894917e-01 ,  1.06367253825329e+00 ,  1.11563876641110e+00 ,  1.72486259471821e-02 ,  1.68771528424288e+00 ,  2.01680440836458e+00 , -1.21223505194812e+00 ,  2.02283232615496e+00 ,  4.93808100265990e-01 ,  5.72993723252768e-01 ,  3.01393252624362e+00 , -6.88662698730657e-01 ,  3.95917840203135e-01 ,  3.20168907388110e+00 ,  1.26635417611879e+00 ,  1.30187283605317e+00 ,  3.82424717202003e+00 ,  8.02055834821374e-01 ,  1.87550270986128e+00 ,  5.08797243977945e+00 ,  2.07403799566278e+00 ,  2.57688568440885e+00 ,  5.62065013454311e+00 , -3.48560352797116e-01 ,  2.92052150124506e+00 ,  4.98852920872505e+00 , -1.18494615851311e+00 ,  3.01232055610406e+00 ,  5.89678755591211e+00 , -3.82031918238650e-01 ,  3.70595277200685e+00 ,  3.87941563994321e+00 , -1.45082115186687e+00 ,  4.62175502345249e+00 ,  3.53071327033099e+00 , -7.75724366525815e-01 ,  5.37503395323720e+00 ,  2.40305640303963e+00 , -2.70209506606141e+00 ,  3.89870943264086e+00 ,  2.94981369790254e+00 , -3.85031568262129e+00 ,  4.39752347927427e+00 ,  2.87664281947560e+00 , -2.54961280488281e+00 ,  2.62499766456799e+00 ,  2.51165327325743e+00 , -3.73779767197526e+00 ,  1.87724750035443e+00 ,  2.08367023958821e+00 , -3.40254375149229e+00 ,  7.87407342268081e-01 ,  1.02115002063011e+00 , -4.34988391190048e+00 ,  1.12609473436594e+00 ,  3.21266554638434e+00 , -5.52818382437095e+00 ,  9.52475200207846e-01 ,  3.35258462236387e+00 , -3.48967725995040e+00 ,  6.30398518804684e-01 ,  4.18272105949592e+00 , -3.74839325777039e+00 ,  1.02522482050505e-01 ,  5.46548318451194e+00 , -2.45559663530938e+00 , -4.43402918780902e-01 ,  6.12151729171110e+00 , -4.45577168758924e+00 ,  1.02426396186823e+00 ,  6.42056223292720e+00 , -5.32862106310225e+00 ,  5.86032608861608e-01 ,  7.17433844471589e+00 , -6.29033034988321e+00 ,  3.54932209171370e+00 ,  6.69033955942084e+00 , -6.93486374837418e+00 ,  4.31932161889822e+00 ,  7.41926514792909e+00 , -6.77302671646158e+00 ,  3.20630969504711e+00 ,  5.49497848134986e+00 , -4.07615699975561e+00 ,  2.28779013613902e+00 ,  6.46796959170672e+00 , -4.91096654810336e+00 ,  3.24745826093006e+00 ,  7.21735228072137e+00 , -4.05359797432833e+00 ,  4.48287924773665e+00 ,  7.26229835759540e+00 ).
+colvars:   Done calculating colvar "fitting_group1"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( 67.8087 , 6.78087 , 13.5617 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( 67.8087 , 6.78087 , 13.5617 ) to colvar "one".
+colvars: Adding total bias energy: 59.0466
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "group1".
+colvars:   Done updating colvar "group1".
+colvars:   Updating colvar "group2".
+colvars:   Done updating colvar "group2".
+colvars:   Updating colvar "fitting_group1".
+colvars:   Done updating colvar "fitting_group1".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( 67.8087 , 6.78087 , 13.5617 )
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( -5.24407 , -0.621478 , -1.74192 )
+colvars:   ( -4.49679 , -0.532917 , -1.4937 )
+colvars:   ( -4.49679 , -0.532917 , -1.4937 )
+colvars:   ( -5.98986 , -0.709861 , -1.98965 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.980103 , 0.208479 , 0.707343 )
+colvars:   ( 0.84685 , 0.286561 , 0.735623 )
+colvars:   ( 0.831565 , 0.278265 , 0.714895 )
+colvars:   ( 0.720936 , 0.28916 , 0.663439 )
+colvars:   ( 0.707733 , 0.21711 , 0.555381 )
+colvars:   ( 0.623363 , 0.374334 , 0.723051 )
+colvars:   ( 0.502391 , 0.391309 , 0.673817 )
+colvars:   ( 0.415958 , 0.497988 , 0.770015 )
+colvars:   ( 0.412445 , 0.343553 , 0.553318 )
+colvars:   ( 0.372737 , 0.299243 , 0.467848 )
+colvars:   ( 0.381846 , 0.348825 , 0.542224 )
+colvars:   ( 0.303758 , 0.302697 , 0.431124 )
+colvars:   ( 0.275723 , 0.333631 , 0.457231 )
+colvars:   ( 0.374017 , 0.195691 , 0.324736 )
+colvars:   ( 0.308504 , 0.149439 , 0.221034 )
+colvars:   ( 0.511475 , 0.153898 , 0.34941 )
+colvars:   ( 0.592898 , 0.0537961 , 0.259335 )
+colvars:   ( 0.738445 , 0.0291354 , 0.312683 )
+colvars:   ( 0.600376 , 0.0199986 , 0.216876 )
+colvars:   ( 0.58285 , -0.0503686 , 0.108553 )
+colvars:   ( 0.621771 , 0.0724549 , 0.302641 )
+colvars:   ( 0.617897 , 0.0557918 , 0.277156 )
+colvars:   ( 0.656922 , 0.126213 , 0.398496 )
+colvars:   ( 0.47844 , 0.0623842 , 0.202369 )
+colvars:   ( 0.470085 , 0.00211752 , 0.113601 )
+colvars:   ( 0.364965 , 0.134634 , 0.234452 )
+colvars:   ( 0.225643 , 0.145553 , 0.165756 )
+colvars:   ( 0.123941 , 0.239451 , 0.235005 )
+colvars:   ( 0.195614 , 0.0653818 , 0.0362843 )
+colvars:   ( 0.139834 , 0.0270587 , -0.0505412 )
+colvars:   ( 0.235297 , 0.0364249 , 0.0199373 )
+colvars:   ( 0.221197 , -0.0426071 , -0.0983626 )
+colvars:   ( 0.262966 , -0.0475665 , -0.0801105 )
+colvars:   ( 0.304657 , -0.136476 , -0.178551 )
+colvars:   ( 0.255703 , -0.193597 , -0.287388 )
+colvars:   ( 0.432539 , -0.153855 , -0.125719 )
+colvars:   ( 0.518262 , -0.236333 , -0.188718 )
+colvars:   ( 0.664413 , -0.240584 , -0.106649 )
+colvars:   ( 0.463317 , -0.239806 , -0.226619 )
+colvars:   ( 0.469241 , -0.313568 , -0.325542 )
+colvars:   ( 0.40729 , -0.159132 , -0.14825 )
+colvars:   ( 0.344669 , -0.150909 , -0.174519 )
+colvars:   ( 0.324605 , -0.0561066 , -0.0548723 )
+colvars:   ( 0.20728 , -0.159071 , -0.268562 )
+colvars:   ( 0.179009 , -0.203925 , -0.347905 )
+colvars:   ( -0.0139216 , -0.207624 , -0.46918 )
+colvars:   ( -0.115265 , -0.225905 , -0.555586 )
+colvars:   ( 0.0994568 , -0.263455 , -0.478507 )
+colvars:   ( 0.117321 , -0.114598 , -0.260921 )
+colvars:   ( -0.0154909 , -0.118075 , -0.345699 )
+colvars:   ( -0.114117 , -0.029841 , -0.282469 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( 5.24407 , 0.621478 , 1.74192 )
+colvars:   ( 4.49679 , 0.532917 , 1.4937 )
+colvars:   ( 4.49679 , 0.532917 , 1.4937 )
+colvars:   ( 5.98986 , 0.709861 , 1.98965 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( -0.681278 , -0.0870714 , -0.438179 )
+colvars:   ( -0.610149 , -0.176111 , -0.408961 )
+colvars:   ( -0.560375 , -0.152583 , -0.34748 )
+colvars:   ( -0.561943 , -0.206245 , -0.374716 )
+colvars:   ( -0.551508 , -0.143509 , -0.334194 )
+colvars:   ( -0.530082 , -0.30506 , -0.3898 )
+colvars:   ( -0.488596 , -0.34888 , -0.368879 )
+colvars:   ( -0.460599 , -0.463931 , -0.395623 )
+colvars:   ( -0.420071 , -0.31162 , -0.281911 )
+colvars:   ( -0.412502 , -0.284913 , -0.261506 )
+colvars:   ( -0.369551 , -0.305677 , -0.228086 )
+colvars:   ( -0.304423 , -0.266712 , -0.14373 )
+colvars:   ( -0.254778 , -0.282684 , -0.101263 )
+colvars:   ( -0.328989 , -0.156186 , -0.115686 )
+colvars:   ( -0.293324 , -0.125343 , -0.0649488 )
+colvars:   ( -0.392913 , -0.0941361 , -0.150536 )
+colvars:   ( -0.425369 , 0.0111821 , -0.132945 )
+colvars:   ( -0.485882 , 0.062888 , -0.169297 )
+colvars:   ( -0.46261 , 0.0271465 , -0.162897 )
+colvars:   ( -0.450129 , 0.0876247 , -0.12139 )
+colvars:   ( -0.507286 , -0.0304751 , -0.23553 )
+colvars:   ( -0.54041 , -0.0321668 , -0.269768 )
+colvars:   ( -0.592173 , -0.101811 , -0.355301 )
+colvars:   ( -0.478606 , -0.0650441 , -0.223112 )
+colvars:   ( -0.484612 , -0.018096 , -0.206729 )
+colvars:   ( -0.415928 , -0.144981 , -0.198069 )
+colvars:   ( -0.348781 , -0.179216 , -0.146669 )
+colvars:   ( -0.291631 , -0.27601 , -0.135265 )
+colvars:   ( -0.306251 , -0.101609 , -0.0666492 )
+colvars:   ( -0.288957 , -0.0821179 , -0.0398784 )
+colvars:   ( -0.290057 , -0.0533843 , -0.0272524 )
+colvars:   ( -0.254475 , 0.0263669 , 0.0467815 )
+colvars:   ( -0.237054 , 0.05489 , 0.0779985 )
+colvars:   ( -0.303967 , 0.119401 , 0.0413084 )
+colvars:   ( -0.274127 , 0.163678 , 0.0925894 )
+colvars:   ( -0.381611 , 0.150129 , -0.0223614 )
+colvars:   ( -0.435919 , 0.2319 , -0.0380797 )
+colvars:   ( -0.51678 , 0.256832 , -0.107767 )
+colvars:   ( -0.442818 , 0.210312 , -0.0553629 )
+colvars:   ( -0.447663 , 0.275227 , -0.0292202 )
+colvars:   ( -0.44276 , 0.117535 , -0.0996548 )
+colvars:   ( -0.4447 , 0.0848834 , -0.117222 )
+colvars:   ( -0.464078 , -0.0148733 , -0.184466 )
+colvars:   ( -0.368836 , 0.0720531 , -0.0467928 )
+colvars:   ( -0.369806 , 0.0999082 , -0.0344554 )
+colvars:   ( -0.194465 , 0.10582 , 0.145326 )
+colvars:   ( -0.138286 , 0.107217 , 0.20269 )
+colvars:   ( -0.229351 , 0.183723 , 0.14736 )
+colvars:   ( -0.300809 , 0.0281182 , 0.000858489 )
+colvars:   ( -0.225279 , 0.0128195 , 0.06977 )
+colvars:   ( -0.164968 , -0.076382 , 0.0879943 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 1.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: colvarmodule::end_of_step(), step = 1.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "group1".
+colvars:   End of step for colvar "group2".
+colvars:   End of step for colvar "fitting_group1".
+colvars: ----------------------------------------------------------------------
+colvars: Step 1, atoms_new_colvar_forces = { ( -4.94524752703150e+00 , -5.00070478706819e-01 , -1.47275647312878e+00 ), ( -4.26009131684454e+00 , -4.22467159035450e-01 , -1.16703423693781e+00 ), ( -4.33779800471171e+00 , -4.50002583986641e-01 , -1.20497275307046e+00 ), ( -5.83363187452853e+00 , -6.36259583558461e-01 , -1.76846030974805e+00 ), (  2.71190015483635e-01 ,  1.25681762375493e-01 ,  3.67414267382630e-01 ), (  5.33735414735488e+00 ,  6.90751295593571e-01 ,  2.07517161763720e+00 ), (  4.51058662070597e+00 ,  5.75345653833406e-01 ,  1.79863383269542e+00 ), ( -4.46408275205372e-02 ,  3.40569702021636e-02 ,  3.74391940973145e-01 ), (  4.48916537934960e+00 ,  5.64850532194998e-01 ,  1.76510354545200e+00 ), (  5.95009180286499e+00 ,  7.24190384703997e-01 ,  2.19598868309754e+00 ), (  1.22949080365150e-02 ,  4.31475303857823e-02 ,  3.14138299966590e-01 ), ( -6.65082887394586e-04 ,  3.59849096022542e-02 ,  2.87394147806122e-01 ), (  2.09454431592941e-02 ,  5.09470381688317e-02 ,  3.55967803435473e-01 ), (  4.50276732595528e-02 ,  3.95050702537192e-02 ,  2.09049454974075e-01 ), (  1.51802648863201e-02 ,  2.40955261372282e-02 ,  1.56085385382948e-01 ), (  1.18562776981734e-01 ,  5.97616492017114e-02 ,  1.98873784794414e-01 ), (  1.67528528090387e-01 ,  6.49782066429318e-02 ,  1.26389616432355e-01 ), (  2.52562895437471e-01 ,  9.20233604106910e-02 ,  1.43385334010810e-01 ), (  1.37765499890022e-01 ,  4.71451801693997e-02 ,  5.39782543565037e-02 ), (  1.32720403241798e-01 ,  3.72561466313631e-02 , -1.28377211574611e-02 ), (  1.14484776500457e-01 ,  4.19797663850426e-02 ,  6.71108044658936e-02 ), (  7.74864448064505e-02 ,  2.36249234418552e-02 ,  7.38778540003382e-03 ), (  6.47491303559717e-02 ,  2.44020990549570e-02 ,  4.31954803199882e-02 ), ( -1.65996344847597e-04 , -2.65988605064772e-03 , -2.07426523928385e-02 ), ( -1.45266011426173e-02 , -1.59784925856758e-02 , -9.31283714811172e-02 ), ( -5.09624157039873e-02 , -1.03461898436014e-02 ,  3.63822086561157e-02 ), ( -1.23137558839672e-01 , -3.36628074369859e-02 ,  1.90863694359183e-02 ), ( -1.67690024220711e-01 , -3.65584088695555e-02 ,  9.97392996339642e-02 ), ( -1.10637609383330e-01 , -3.62270759413579e-02 , -3.03648856269820e-02 ), ( -1.49122820034138e-01 , -5.50591676751083e-02 , -9.04196191188827e-02 ), ( -5.47598464287284e-02 , -1.69594129214750e-02 , -7.31508188067119e-03 ), ( -3.32778789705395e-02 , -1.62401947888544e-02 , -5.15811466436443e-02 ), (  2.59122622261631e-02 ,  7.32352281212509e-03 , -2.11201683056700e-03 ), (  6.90782403088619e-04 , -1.70749634648680e-02 , -1.37242435415941e-01 ), ( -1.84237103006750e-02 , -2.99190152647431e-02 , -1.94798292468153e-01 ), (  5.09278555322116e-02 , -3.72550751223835e-03 , -1.48080588220414e-01 ), (  8.23437845427731e-02 , -4.43378522041665e-03 , -2.26797996663325e-01 ), (  1.47632691579756e-01 ,  1.62473698427204e-02 , -2.14415728561813e-01 ), (  2.04981810854328e-02 , -2.94946983223998e-02 , -2.81982021639434e-01 ), (  2.15774723237853e-02 , -3.83407955579049e-02 , -3.54762198175992e-01 ), ( -3.54698833919641e-02 , -4.15971863107600e-02 , -2.47905033768520e-01 ), ( -1.00031783639185e-01 , -6.60251552771045e-02 , -2.91741615166040e-01 ), ( -1.39472463045771e-01 , -7.09798775635357e-02 , -2.39338250043644e-01 ), ( -1.61555754569422e-01 , -8.70174905659755e-02 , -3.15355116544667e-01 ), ( -1.90797127483342e-01 , -1.04017177822925e-01 , -3.82360498044434e-01 ), ( -2.08386671206907e-01 , -1.01803638409611e-01 , -3.23853995585936e-01 ), ( -2.53551331972853e-01 , -1.18687855692914e-01 , -3.52895579795768e-01 ), ( -1.29893744126556e-01 , -7.97320503419824e-02 , -3.31146804351725e-01 ), ( -1.83487110521711e-01 , -8.64802309664682e-02 , -2.60062666463744e-01 ), ( -2.40770073694591e-01 , -1.05255110618706e-01 , -2.75928747265521e-01 ), ( -2.79084701552500e-01 , -1.06222917731058e-01 , -1.94475080116808e-01 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 1, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 1, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: getnumatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: Executing script function "cv_getnumatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: getnumactiveatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: Executing script function "cv_getnumactiveatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: getnumactiveatomgroups
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: Executing script function "cv_getnumactiveatomgroups"
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 2
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 2, atoms_ids[size = 51] = { 0, 3, 9, 10, 5, 11, 13, 15, 19, 20, 21, 23, 25, 29, 30, 31, 33, 35, 39, 40, 41, 43, 45, 49, 50, 51, 53, 55, 59, 60, 61, 63, 65, 69, 70, 71, 73, 75, 79, 80, 81, 83, 85, 89, 90, 91, 92, 93, 96, 98, 100 }
+colvars: Step 2, atoms_refcount[size = 51] = { 5, 5, 5, 5, 3, 5, 5, 3, 5, 5, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3 }
+colvars: Step 2, atoms_masses[size = 51] = { 14.007, 12.011, 12.011, 15.999, 12.011, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011, 12.011 }
+colvars: Step 2, atoms_charges[size = 51] = { -0.62, -0.1, 0.51, -0.51, -0.27, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, 0.07, -0.27 }
+colvars: Step 2, atoms_positions[size = 51] = { (  8.41227992013219e+00 ,  4.24296095854182e-02 , -7.47576039175839e-01 ), (  7.00087276435700e+00 , -4.83666411671671e-01 , -6.72810126955104e-01 ), (  6.24365298395912e+00 , -2.51599818330505e-01 ,  6.35896385968118e-01 ), (  5.02196942434676e+00 , -2.08650124708023e-01 ,  6.45320367305775e-01 ), (  7.03875551839640e+00 , -2.01024025165437e+00 , -1.03297589247868e+00 ), (  6.90730405468658e+00 , -2.68406076628325e-01 ,  1.78554030655546e+00 ), (  6.17987000003956e+00 , -1.29065346014296e-01 ,  3.04265160592337e+00 ), (  7.19403094938619e+00 , -3.17368076603133e-01 ,  4.30321050023964e+00 ), (  5.30494001847566e+00 ,  1.13376473110554e+00 ,  3.26705973154811e+00 ), (  4.08869234207102e+00 ,  1.07659501955135e+00 ,  3.60872276359474e+00 ), (  5.87394225687174e+00 ,  2.33800769487248e+00 ,  2.95025984749482e+00 ), (  5.23075713697808e+00 ,  3.59958457214155e+00 ,  2.87916109872632e+00 ), (  6.32630924917659e+00 ,  4.63549159888322e+00 ,  2.47116623313691e+00 ), (  3.90153104354634e+00 ,  3.69481392219336e+00 ,  2.02631942741481e+00 ), (  2.92849874345353e+00 ,  4.11702547093943e+00 ,  2.57104401947607e+00 ), (  3.81753100629896e+00 ,  3.24384600622391e+00 ,  7.83692227051668e-01 ), (  2.66012783014539e+00 ,  3.20111607321956e+00 , -6.85997060770361e-02 ), (  3.04893204122928e+00 ,  2.73309527666146e+00 , -1.57997320681501e+00 ), (  1.64934034739335e+00 ,  2.16482459909592e+00 ,  5.69612967517946e-01 ), (  4.24922530643620e-01 ,  2.42605388958177e+00 ,  5.70944302575278e-01 ), (  1.98623200571213e+00 ,  9.97646157021839e-01 ,  1.06028428925596e+00 ), (  1.12204264907651e+00 ,  1.47143645460771e-02 ,  1.68718093608555e+00 ), (  2.01639837322967e+00 , -1.20568281198686e+00 ,  2.02326720420533e+00 ), (  4.98103216334056e-01 ,  5.80679809398376e-01 ,  3.01308835064376e+00 ), ( -6.84829735061026e-01 ,  3.90833014408853e-01 ,  3.19685907790461e+00 ), (  1.27431993992135e+00 ,  1.30473010211987e+00 ,  3.82336714821545e+00 ), (  8.08600751270380e-01 ,  1.88137193204971e+00 ,  5.08538334416430e+00 ), (  2.07182033199839e+00 ,  2.58031779371270e+00 ,  5.62057469557046e+00 ), ( -3.51857196195411e-01 ,  2.92077044604945e+00 ,  4.98737377407843e+00 ), ( -1.18280243435512e+00 ,  3.01570859553755e+00 ,  5.89917024566929e+00 ), ( -3.87794524035796e-01 ,  3.70427740475066e+00 ,  3.87474106468534e+00 ), ( -1.45631659311092e+00 ,  4.61459312113414e+00 ,  3.53258748757127e+00 ), ( -7.71525128042554e-01 ,  5.37658887799748e+00 ,  2.40420582867879e+00 ), ( -2.70490428589622e+00 ,  3.89833430415539e+00 ,  2.94596647609308e+00 ), ( -3.85265660442606e+00 ,  4.40316710638716e+00 ,  2.87069731043829e+00 ), ( -2.55585188833545e+00 ,  2.62089196733170e+00 ,  2.50849763245218e+00 ), ( -3.73243849554280e+00 ,  1.88635394790118e+00 ,  2.08117836350766e+00 ), ( -3.40440071450160e+00 ,  7.90661562036665e-01 ,  1.01489640110740e+00 ), ( -4.34244212012249e+00 ,  1.12117982289474e+00 ,  3.21348229313481e+00 ), ( -5.52935789612539e+00 ,  9.45030885109751e-01 ,  3.35102540103283e+00 ), ( -3.48508756370938e+00 ,  6.29272994238064e-01 ,  4.17781951543363e+00 ), ( -3.75586862376688e+00 ,  1.04520414973514e-01 ,  5.46864407236529e+00 ), ( -2.44525530896877e+00 , -4.36565885647881e-01 ,  6.12524526296224e+00 ), ( -4.45857858178953e+00 ,  1.01874210402695e+00 ,  6.41862089191568e+00 ), ( -5.32722382061257e+00 ,  5.89222135203817e-01 ,  7.17650607594958e+00 ), ( -6.29286070068146e+00 ,  3.54731394746929e+00 ,  6.69277654767522e+00 ), ( -6.92914021657276e+00 ,  4.31545509454118e+00 ,  7.41850395505831e+00 ), ( -6.76638550864120e+00 ,  3.20728475580864e+00 ,  5.49812607601866e+00 ), ( -4.07643555217667e+00 ,  2.29036116971940e+00 ,  6.47113605156518e+00 ), ( -4.91331270399169e+00 ,  3.24680915830551e+00 ,  7.21653797742536e+00 ), ( -4.05853070415384e+00 ,  4.48539472961622e+00 ,  7.26244219143046e+00 ) }
+colvars: Step 2, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 2, atom_groups_ids[size = 0] = 
+colvars: Step 2, atom_groups_refcount[size = 0] = 
+colvars: Step 2, atom_groups_masses[size = 0] = 
+colvars: Step 2, atom_groups_charges[size = 0] = 
+colvars: Step 2, atom_groups_coms[size = 0] = 
+colvars: Step 2, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 2, volmaps_ids[size = 0] = 
+colvars: Step 2, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 2
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   [1/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = group1, cvc = 0
+colvars:   [3/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = group2, cvc = 0
+colvars:   Calculating colvar "group1", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   [2/4]: calc_colvars_items_smp(), first = 3, last = 3, cv = fitting_group1, cvc = 0
+colvars:   Calculating colvar "group2", components 0 through 1.
+colvars:     Colvar component no. 1 within colvar "group1" has value (  8.41227992013219e+00 ,  4.24296095854182e-02 , -7.47576039175839e-01 ,  7.00087276435700e+00 , -4.83666411671671e-01 , -6.72810126955104e-01 ,  6.24365298395912e+00 , -2.51599818330505e-01 ,  6.35896385968118e-01 ,  5.02196942434676e+00 , -2.08650124708023e-01 ,  6.45320367305775e-01 ).
+colvars:   Calculating gradients of colvar "group1".
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar components.
+colvars:     Done calculating gradients of colvar "group1".
+colvars:   Calculating colvar "fitting_group1", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Done calculating colvar "group1".
+colvars:     Colvar component no. 1 within colvar "group2" has value (  6.90730405468658e+00 , -2.68406076628325e-01 ,  1.78554030655546e+00 ,  6.17987000003956e+00 , -1.29065346014296e-01 ,  3.04265160592337e+00 ,  5.30494001847566e+00 ,  1.13376473110554e+00 ,  3.26705973154811e+00 ,  4.08869234207102e+00 ,  1.07659501955135e+00 ,  3.60872276359474e+00 ).
+colvars:   Calculating gradients of colvar "group2".
+colvars:     Done calculating gradients of colvar "group2".
+colvars:   Done calculating colvar "group2".
+colvars:     Colvar component no. 1 within colvar "one" has value ( -3.38665979440331e-01 ,  6.30649599530219e-03 ,  9.40885531017447e-01 ).
+colvars:   Calculating gradients of colvar "one".
+colvars:     Calculating fit gradients.
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Colvar component no. 1 within colvar "fitting_group1" has value (  8.41227992013219e+00 ,  4.24296095854182e-02 , -7.47576039175839e-01 ,  7.00087276435700e+00 , -4.83666411671671e-01 , -6.72810126955104e-01 ,  7.03875551839640e+00 , -2.01024025165437e+00 , -1.03297589247868e+00 ,  6.24365298395912e+00 , -2.51599818330505e-01 ,  6.35896385968118e-01 ,  5.02196942434676e+00 , -2.08650124708023e-01 ,  6.45320367305775e-01 ,  6.90730405468658e+00 , -2.68406076628325e-01 ,  1.78554030655546e+00 ,  6.17987000003956e+00 , -1.29065346014296e-01 ,  3.04265160592337e+00 ,  7.19403094938619e+00 , -3.17368076603133e-01 ,  4.30321050023964e+00 ,  5.30494001847566e+00 ,  1.13376473110554e+00 ,  3.26705973154811e+00 ,  4.08869234207102e+00 ,  1.07659501955135e+00 ,  3.60872276359474e+00 ,  5.87394225687174e+00 ,  2.33800769487248e+00 ,  2.95025984749482e+00 ,  5.23075713697808e+00 ,  3.59958457214155e+00 ,  2.87916109872632e+00 ,  6.32630924917659e+00 ,  4.63549159888322e+00 ,  2.47116623313691e+00 ,  3.90153104354634e+00 ,  3.69481392219336e+00 ,  2.02631942741481e+00 ,  2.92849874345353e+00 ,  4.11702547093943e+00 ,  2.57104401947607e+00 ,  3.81753100629896e+00 ,  3.24384600622391e+00 ,  7.83692227051668e-01 ,  2.66012783014539e+00 ,  3.20111607321956e+00 , -6.85997060770361e-02 ,  3.04893204122928e+00 ,  2.73309527666146e+00 , -1.57997320681501e+00 ,  1.64934034739335e+00 ,  2.16482459909592e+00 ,  5.69612967517946e-01 ,  4.24922530643620e-01 ,  2.42605388958177e+00 ,  5.70944302575278e-01 ,  1.98623200571213e+00 ,  9.97646157021839e-01 ,  1.06028428925596e+00 ,  1.12204264907651e+00 ,  1.47143645460771e-02 ,  1.68718093608555e+00 ,  2.01639837322967e+00 , -1.20568281198686e+00 ,  2.02326720420533e+00 ,  4.98103216334056e-01 ,  5.80679809398376e-01 ,  3.01308835064376e+00 , -6.84829735061026e-01 ,  3.90833014408853e-01 ,  3.19685907790461e+00 ,  1.27431993992135e+00 ,  1.30473010211987e+00 ,  3.82336714821545e+00 ,  8.08600751270380e-01 ,  1.88137193204971e+00 ,  5.08538334416430e+00 ,  2.07182033199839e+00 ,  2.58031779371270e+00 ,  5.62057469557046e+00 , -3.51857196195411e-01 ,  2.92077044604945e+00 ,  4.98737377407843e+00 , -1.18280243435512e+00 ,  3.01570859553755e+00 ,  5.89917024566929e+00 , -3.87794524035796e-01 ,  3.70427740475066e+00 ,  3.87474106468534e+00 , -1.45631659311092e+00 ,  4.61459312113414e+00 ,  3.53258748757127e+00 , -7.71525128042554e-01 ,  5.37658887799748e+00 ,  2.40420582867879e+00 , -2.70490428589622e+00 ,  3.89833430415539e+00 ,  2.94596647609308e+00 , -3.85265660442606e+00 ,  4.40316710638716e+00 ,  2.87069731043829e+00 , -2.55585188833545e+00 ,  2.62089196733170e+00 ,  2.50849763245218e+00 , -3.73243849554280e+00 ,  1.88635394790118e+00 ,  2.08117836350766e+00 , -3.40440071450160e+00 ,  7.90661562036665e-01 ,  1.01489640110740e+00 , -4.34244212012249e+00 ,  1.12117982289474e+00 ,  3.21348229313481e+00 , -5.52935789612539e+00 ,  9.45030885109751e-01 ,  3.35102540103283e+00 , -3.48508756370938e+00 ,  6.29272994238064e-01 ,  4.17781951543363e+00 , -3.75586862376688e+00 ,  1.04520414973514e-01 ,  5.46864407236529e+00 , -2.44525530896877e+00 , -4.36565885647881e-01 ,  6.12524526296224e+00 , -4.45857858178953e+00 ,  1.01874210402695e+00 ,  6.41862089191568e+00 , -5.32722382061257e+00 ,  5.89222135203817e-01 ,  7.17650607594958e+00 , -6.29286070068146e+00 ,  3.54731394746929e+00 ,  6.69277654767522e+00 , -6.92914021657276e+00 ,  4.31545509454118e+00 ,  7.41850395505831e+00 , -6.76638550864120e+00 ,  3.20728475580864e+00 ,  5.49812607601866e+00 , -4.07643555217667e+00 ,  2.29036116971940e+00 ,  6.47113605156518e+00 , -4.91331270399169e+00 ,  3.24680915830551e+00 ,  7.21653797742536e+00 , -4.05853070415384e+00 ,  4.48539472961622e+00 ,  7.26244219143046e+00 ).
+colvars:   Calculating gradients of colvar "fitting_group1".
+colvars:     Done calculating gradients of colvar "fitting_group1".
+colvars:   Done calculating colvar "fitting_group1".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Calculating fit gradients.
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value ( -3.38665979440331e-01 ,  6.30649599530219e-03 ,  9.40885531017447e-01 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "group1"'s properties.
+colvars:   Colvar "group1" has value (  8.41227992013219e+00 ,  4.24296095854182e-02 , -7.47576039175839e-01 ,  7.00087276435700e+00 , -4.83666411671671e-01 , -6.72810126955104e-01 ,  6.24365298395912e+00 , -2.51599818330505e-01 ,  6.35896385968118e-01 ,  5.02196942434676e+00 , -2.08650124708023e-01 ,  6.45320367305775e-01 ).
+colvars:   Done calculating colvar "group1"'s properties.
+colvars:   Calculating colvar "group2"'s properties.
+colvars:   Colvar "group2" has value (  6.90730405468658e+00 , -2.68406076628325e-01 ,  1.78554030655546e+00 ,  6.17987000003956e+00 , -1.29065346014296e-01 ,  3.04265160592337e+00 ,  5.30494001847566e+00 ,  1.13376473110554e+00 ,  3.26705973154811e+00 ,  4.08869234207102e+00 ,  1.07659501955135e+00 ,  3.60872276359474e+00 ).
+colvars:   Done calculating colvar "group2"'s properties.
+colvars:   Calculating colvar "fitting_group1"'s properties.
+colvars:   Colvar "fitting_group1" has value (  8.41227992013219e+00 ,  4.24296095854182e-02 , -7.47576039175839e-01 ,  7.00087276435700e+00 , -4.83666411671671e-01 , -6.72810126955104e-01 ,  7.03875551839640e+00 , -2.01024025165437e+00 , -1.03297589247868e+00 ,  6.24365298395912e+00 , -2.51599818330505e-01 ,  6.35896385968118e-01 ,  5.02196942434676e+00 , -2.08650124708023e-01 ,  6.45320367305775e-01 ,  6.90730405468658e+00 , -2.68406076628325e-01 ,  1.78554030655546e+00 ,  6.17987000003956e+00 , -1.29065346014296e-01 ,  3.04265160592337e+00 ,  7.19403094938619e+00 , -3.17368076603133e-01 ,  4.30321050023964e+00 ,  5.30494001847566e+00 ,  1.13376473110554e+00 ,  3.26705973154811e+00 ,  4.08869234207102e+00 ,  1.07659501955135e+00 ,  3.60872276359474e+00 ,  5.87394225687174e+00 ,  2.33800769487248e+00 ,  2.95025984749482e+00 ,  5.23075713697808e+00 ,  3.59958457214155e+00 ,  2.87916109872632e+00 ,  6.32630924917659e+00 ,  4.63549159888322e+00 ,  2.47116623313691e+00 ,  3.90153104354634e+00 ,  3.69481392219336e+00 ,  2.02631942741481e+00 ,  2.92849874345353e+00 ,  4.11702547093943e+00 ,  2.57104401947607e+00 ,  3.81753100629896e+00 ,  3.24384600622391e+00 ,  7.83692227051668e-01 ,  2.66012783014539e+00 ,  3.20111607321956e+00 , -6.85997060770361e-02 ,  3.04893204122928e+00 ,  2.73309527666146e+00 , -1.57997320681501e+00 ,  1.64934034739335e+00 ,  2.16482459909592e+00 ,  5.69612967517946e-01 ,  4.24922530643620e-01 ,  2.42605388958177e+00 ,  5.70944302575278e-01 ,  1.98623200571213e+00 ,  9.97646157021839e-01 ,  1.06028428925596e+00 ,  1.12204264907651e+00 ,  1.47143645460771e-02 ,  1.68718093608555e+00 ,  2.01639837322967e+00 , -1.20568281198686e+00 ,  2.02326720420533e+00 ,  4.98103216334056e-01 ,  5.80679809398376e-01 ,  3.01308835064376e+00 , -6.84829735061026e-01 ,  3.90833014408853e-01 ,  3.19685907790461e+00 ,  1.27431993992135e+00 ,  1.30473010211987e+00 ,  3.82336714821545e+00 ,  8.08600751270380e-01 ,  1.88137193204971e+00 ,  5.08538334416430e+00 ,  2.07182033199839e+00 ,  2.58031779371270e+00 ,  5.62057469557046e+00 , -3.51857196195411e-01 ,  2.92077044604945e+00 ,  4.98737377407843e+00 , -1.18280243435512e+00 ,  3.01570859553755e+00 ,  5.89917024566929e+00 , -3.87794524035796e-01 ,  3.70427740475066e+00 ,  3.87474106468534e+00 , -1.45631659311092e+00 ,  4.61459312113414e+00 ,  3.53258748757127e+00 , -7.71525128042554e-01 ,  5.37658887799748e+00 ,  2.40420582867879e+00 , -2.70490428589622e+00 ,  3.89833430415539e+00 ,  2.94596647609308e+00 , -3.85265660442606e+00 ,  4.40316710638716e+00 ,  2.87069731043829e+00 , -2.55585188833545e+00 ,  2.62089196733170e+00 ,  2.50849763245218e+00 , -3.73243849554280e+00 ,  1.88635394790118e+00 ,  2.08117836350766e+00 , -3.40440071450160e+00 ,  7.90661562036665e-01 ,  1.01489640110740e+00 , -4.34244212012249e+00 ,  1.12117982289474e+00 ,  3.21348229313481e+00 , -5.52935789612539e+00 ,  9.45030885109751e-01 ,  3.35102540103283e+00 , -3.48508756370938e+00 ,  6.29272994238064e-01 ,  4.17781951543363e+00 , -3.75586862376688e+00 ,  1.04520414973514e-01 ,  5.46864407236529e+00 , -2.44525530896877e+00 , -4.36565885647881e-01 ,  6.12524526296224e+00 , -4.45857858178953e+00 ,  1.01874210402695e+00 ,  6.41862089191568e+00 , -5.32722382061257e+00 ,  5.89222135203817e-01 ,  7.17650607594958e+00 , -6.29286070068146e+00 ,  3.54731394746929e+00 ,  6.69277654767522e+00 , -6.92914021657276e+00 ,  4.31545509454118e+00 ,  7.41850395505831e+00 , -6.76638550864120e+00 ,  3.20728475580864e+00 ,  5.49812607601866e+00 , -4.07643555217667e+00 ,  2.29036116971940e+00 ,  6.47113605156518e+00 , -4.91331270399169e+00 ,  3.24680915830551e+00 ,  7.21653797742536e+00 , -4.05853070415384e+00 ,  4.48539472961622e+00 ,  7.26244219143046e+00 ).
+colvars:   Done calculating colvar "fitting_group1"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( 67.7758 , 6.77758 , 13.5552 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( 67.7758 , 6.77758 , 13.5552 ) to colvar "one".
+colvars: Adding total bias energy: 59.0009
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "group1".
+colvars:   Done updating colvar "group1".
+colvars:   Updating colvar "group2".
+colvars:   Done updating colvar "group2".
+colvars:   Updating colvar "fitting_group1".
+colvars:   Done updating colvar "fitting_group1".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( 67.7758 , 6.77758 , 13.5552 )
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( -5.24396 , -0.620729 , -1.73858 )
+colvars:   ( -4.4967 , -0.532275 , -1.49083 )
+colvars:   ( -4.4967 , -0.532275 , -1.49083 )
+colvars:   ( -5.98973 , -0.709005 , -1.98583 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.979291 , 0.208554 , 0.706289 )
+colvars:   ( 0.84619 , 0.286615 , 0.734433 )
+colvars:   ( 0.830841 , 0.27831 , 0.713677 )
+colvars:   ( 0.720472 , 0.28919 , 0.66234 )
+colvars:   ( 0.707289 , 0.217131 , 0.554478 )
+colvars:   ( 0.623047 , 0.374354 , 0.721806 )
+colvars:   ( 0.502269 , 0.391308 , 0.672626 )
+colvars:   ( 0.415964 , 0.49798 , 0.76861 )
+colvars:   ( 0.4124 , 0.343527 , 0.552278 )
+colvars:   ( 0.372777 , 0.299206 , 0.466968 )
+colvars:   ( 0.38177 , 0.348788 , 0.541138 )
+colvars:   ( 0.303737 , 0.302636 , 0.430174 )
+colvars:   ( 0.275662 , 0.333563 , 0.456164 )
+colvars:   ( 0.3739 , 0.195634 , 0.324016 )
+colvars:   ( 0.308474 , 0.149365 , 0.220475 )
+colvars:   ( 0.511175 , 0.153865 , 0.348713 )
+colvars:   ( 0.59249 , 0.0537709 , 0.258846 )
+colvars:   ( 0.737825 , 0.0291363 , 0.312154 )
+colvars:   ( 0.600032 , 0.0199766 , 0.216521 )
+colvars:   ( 0.582532 , -0.0504006 , 0.108393 )
+colvars:   ( 0.621459 , 0.0724462 , 0.30218 )
+colvars:   ( 0.617665 , 0.0557857 , 0.276792 )
+colvars:   ( 0.656694 , 0.126225 , 0.397964 )
+colvars:   ( 0.478406 , 0.0623511 , 0.202083 )
+colvars:   ( 0.470092 , 0.00207906 , 0.113497 )
+colvars:   ( 0.365056 , 0.134583 , 0.234031 )
+colvars:   ( 0.22592 , 0.145474 , 0.165395 )
+colvars:   ( 0.124323 , 0.239359 , 0.234443 )
+colvars:   ( 0.195886 , 0.0652868 , 0.0361188 )
+colvars:   ( 0.140208 , 0.0269505 , -0.0505543 )
+colvars:   ( 0.235449 , 0.0363307 , 0.0197749 )
+colvars:   ( 0.221322 , -0.0427146 , -0.0983437 )
+colvars:   ( 0.262958 , -0.0476711 , -0.0801578 )
+colvars:   ( 0.304703 , -0.136573 , -0.178318 )
+colvars:   ( 0.255811 , -0.19371 , -0.286979 )
+colvars:   ( 0.432448 , -0.153926 , -0.125499 )
+colvars:   ( 0.518095 , -0.236392 , -0.188311 )
+colvars:   ( 0.664071 , -0.240612 , -0.106308 )
+colvars:   ( 0.463292 , -0.239872 , -0.226121 )
+colvars:   ( 0.469224 , -0.313638 , -0.324845 )
+colvars:   ( 0.407383 , -0.159198 , -0.147896 )
+colvars:   ( 0.34491 , -0.150983 , -0.174102 )
+colvars:   ( 0.324918 , -0.0561727 , -0.0546567 )
+colvars:   ( 0.207689 , -0.159174 , -0.268049 )
+colvars:   ( 0.179492 , -0.204037 , -0.347232 )
+colvars:   ( -0.0133458 , -0.207786 , -0.468491 )
+colvars:   ( -0.114565 , -0.22609 , -0.554794 )
+colvars:   ( 0.0998483 , -0.263602 , -0.477768 )
+colvars:   ( 0.117794 , -0.11472 , -0.260506 )
+colvars:   ( -0.0148628 , -0.118225 , -0.345206 )
+colvars:   ( -0.113396 , -0.0300056 , -0.28217 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( 5.24396 , 0.620729 , 1.73858 )
+colvars:   ( 4.4967 , 0.532275 , 1.49083 )
+colvars:   ( 4.4967 , 0.532275 , 1.49083 )
+colvars:   ( 5.98973 , 0.709005 , 1.98583 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( -0.680694 , -0.087056 , -0.437362 )
+colvars:   ( -0.609666 , -0.176178 , -0.407936 )
+colvars:   ( -0.559734 , -0.152587 , -0.346326 )
+colvars:   ( -0.561635 , -0.206355 , -0.373758 )
+colvars:   ( -0.551201 , -0.143552 , -0.333422 )
+colvars:   ( -0.529929 , -0.305283 , -0.388688 )
+colvars:   ( -0.48863 , -0.349163 , -0.367811 )
+colvars:   ( -0.460769 , -0.464342 , -0.394334 )
+colvars:   ( -0.420095 , -0.311842 , -0.280902 )
+colvars:   ( -0.412615 , -0.28512 , -0.26067 )
+colvars:   ( -0.36946 , -0.30586 , -0.226938 )
+colvars:   ( -0.3043 , -0.26683 , -0.142626 )
+colvars:   ( -0.254534 , -0.282784 , -0.0999484 )
+colvars:   ( -0.328764 , -0.156185 , -0.114824 )
+colvars:   ( -0.29315 , -0.125308 , -0.0642132 )
+colvars:   ( -0.392544 , -0.0940704 , -0.149748 )
+colvars:   ( -0.424897 , 0.0113595 , -0.132386 )
+colvars:   ( -0.485227 , 0.0631266 , -0.168736 )
+colvars:   ( -0.46227 , 0.0273082 , -0.162553 )
+colvars:   ( -0.449793 , 0.0878505 , -0.121227 )
+colvars:   ( -0.507061 , -0.0304032 , -0.235163 )
+colvars:   ( -0.540332 , -0.0321297 , -0.269576 )
+colvars:   ( -0.592186 , -0.101874 , -0.355028 )
+colvars:   ( -0.478688 , -0.0650453 , -0.222954 )
+colvars:   ( -0.484746 , -0.0180598 , -0.206775 )
+colvars:   ( -0.416087 , -0.145054 , -0.197711 )
+colvars:   ( -0.349077 , -0.179324 , -0.146314 )
+colvars:   ( -0.291991 , -0.276207 , -0.134647 )
+colvars:   ( -0.306468 , -0.101613 , -0.0664171 )
+colvars:   ( -0.289271 , -0.0821123 , -0.0397993 )
+colvars:   ( -0.290093 , -0.0533073 , -0.0269604 )
+colvars:   ( -0.254412 , 0.0265505 , 0.0469599 )
+colvars:   ( -0.236797 , 0.0551376 , 0.0783111 )
+colvars:   ( -0.303863 , 0.119669 , 0.0412157 )
+colvars:   ( -0.27405 , 0.163996 , 0.0923521 )
+colvars:   ( -0.381446 , 0.150413 , -0.0225305 )
+colvars:   ( -0.435726 , 0.232253 , -0.0385019 )
+colvars:   ( -0.516485 , 0.257201 , -0.108205 )
+colvars:   ( -0.442817 , 0.210612 , -0.0559301 )
+colvars:   ( -0.447668 , 0.27559 , -0.0299949 )
+colvars:   ( -0.442919 , 0.117717 , -0.100114 )
+colvars:   ( -0.445052 , 0.0850025 , -0.117791 )
+colvars:   ( -0.464562 , -0.0148811 , -0.184887 )
+colvars:   ( -0.369286 , 0.0721681 , -0.0473807 )
+colvars:   ( -0.370345 , 0.100037 , -0.0352261 )
+colvars:   ( -0.194862 , 0.106032 , 0.144803 )
+colvars:   ( -0.138755 , 0.107437 , 0.20212 )
+colvars:   ( -0.229557 , 0.184032 , 0.146784 )
+colvars:   ( -0.301245 , 0.0282123 , 0.000461777 )
+colvars:   ( -0.225801 , 0.0129088 , 0.0693751 )
+colvars:   ( -0.165531 , -0.0763699 , 0.0878645 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 2.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: colvarmodule::end_of_step(), step = 2.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "group1".
+colvars:   End of step for colvar "group2".
+colvars:   End of step for colvar "fitting_group1".
+colvars: ----------------------------------------------------------------------
+colvars: Step 2, atoms_new_colvar_forces = { ( -4.94536484424471e+00 , -4.99230329339275e-01 , -1.46965138667428e+00 ), ( -4.26017169338647e+00 , -4.21837885497957e-01 , -1.16433344372845e+00 ), ( -4.33785972011736e+00 , -4.49439154598515e-01 , -1.20224951005482e+00 ), ( -5.83364162440807e+00 , -6.35425752643177e-01 , -1.76477374399873e+00 ), (  2.71106477651610e-01 ,  1.25722479883961e-01 ,  3.67351443020935e-01 ), (  5.33708059316313e+00 ,  6.89799349662734e-01 ,  2.07169601164356e+00 ), (  4.51033556629133e+00 ,  5.74419693366348e-01 ,  1.79564555246299e+00 ), ( -4.48047999794275e-02 ,  3.36388133054046e-02 ,  3.74276559888785e-01 ), (  4.48900187903556e+00 ,  5.63959538908433e-01 ,  1.76220658873513e+00 ), (  5.94989167637375e+00 ,  7.23091482993244e-01 ,  2.19212860059994e+00 ), (  1.23095353487825e-02 ,  4.29279321141343e-02 ,  3.14199957428508e-01 ), ( -5.62532568835983e-04 ,  3.58064304664043e-02 ,  2.87547664585458e-01 ), (  2.11279362215647e-02 ,  5.07786372071457e-02 ,  3.56215326332885e-01 ), (  4.51353870465388e-02 ,  3.94498239469809e-02 ,  2.09191993135665e-01 ), (  1.53240403624194e-02 ,  2.40569741006357e-02 ,  1.56261841838829e-01 ), (  1.18631213357434e-01 ,  5.97949668988609e-02 ,  1.98964911025173e-01 ), (  1.67592406930671e-01 ,  6.51304136706980e-02 ,  1.26459852680159e-01 ), (  2.52597717509630e-01 ,  9.22628218633901e-02 ,  1.43418033557420e-01 ), (  1.37762014245814e-01 ,  4.72848444314161e-02 ,  5.39682796902565e-02 ), (  1.32738485105735e-01 ,  3.74498751149277e-02 , -1.28340241241104e-02 ), (  1.14398700280755e-01 ,  4.20430110654893e-02 ,  6.70164300705228e-02 ), (  7.73324842683294e-02 ,  2.36560215455751e-02 ,  7.21530116826130e-03 ), (  6.45073992803266e-02 ,  2.43510635340137e-02 ,  4.29353375260687e-02 ), ( -2.82611138640421e-04 , -2.69411093985940e-03 , -2.08711298473133e-02 ), ( -1.46544324307763e-02 , -1.59807735460644e-02 , -9.32782921275177e-02 ), ( -5.10303929134580e-02 , -1.04709934114900e-02 ,  3.63198957179338e-02 ), ( -1.23157715921451e-01 , -3.38495294483925e-02 ,  1.90803829080292e-02 ), ( -1.67667609162110e-01 , -3.68481648406214e-02 ,  9.97958424624752e-02 ), ( -1.10582086245515e-01 , -3.63266443574183e-02 , -3.02982381308109e-02 ), ( -1.49063210094619e-01 , -5.51617435820511e-02 , -9.03535974195620e-02 ), ( -5.46436650728548e-02 , -1.69766128267981e-02 , -7.18557018089740e-03 ), ( -3.30902501543696e-02 , -1.61641368762427e-02 , -5.13837073628916e-02 ), (  2.61618773729005e-02 ,  7.46654549545343e-03 , -1.84665973786238e-03 ), (  8.39944953888894e-04 , -1.69042916182381e-02 , -1.37102762169889e-01 ), ( -1.82388158934780e-02 , -2.97140112926790e-02 , -1.94626862762827e-01 ), (  5.10014130804014e-02 , -3.51224489192514e-03 , -1.48029058791080e-01 ), (  8.23693559692558e-02 , -4.13873007770021e-03 , -2.26813159187842e-01 ), (  1.47586222339250e-01 ,  1.65886115570443e-02 , -2.14513279691095e-01 ), (  2.04757191889185e-02 , -2.92597430710658e-02 , -2.82050682998041e-01 ), (  2.15564734451574e-02 , -3.80476722220259e-02 , -3.54840336799863e-01 ), ( -3.55355903107537e-02 , -4.14812950402868e-02 , -2.48009242898295e-01 ), ( -1.00141474779805e-01 , -6.59799797980471e-02 , -2.91892981680507e-01 ), ( -1.39643749627078e-01 , -7.10538351169382e-02 , -2.39543859667753e-01 ), ( -1.61596777723409e-01 , -8.70062941269483e-02 , -3.15429800338440e-01 ), ( -1.90853207439237e-01 , -1.03999574012606e-01 , -3.82458396448231e-01 ), ( -2.08207591594682e-01 , -1.01753656038357e-01 , -3.23688440661073e-01 ), ( -2.53319897531783e-01 , -1.18652957765828e-01 , -3.52673399626206e-01 ), ( -1.29708690061578e-01 , -7.95697482525082e-02 , -3.30984091985120e-01 ), ( -1.83451072437040e-01 , -8.65077194601226e-02 , -2.60043906098063e-01 ), ( -2.40663663419215e-01 , -1.05316193775053e-01 , -2.75830749010938e-01 ), ( -2.78926800166438e-01 , -1.06375552664104e-01 , -1.94305492276471e-01 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 2, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 2, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: getnumatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: Executing script function "cv_getnumatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: getnumactiveatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: Executing script function "cv_getnumactiveatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: getnumactiveatomgroups
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: Executing script function "cv_getnumactiveatomgroups"
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 3
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 3, atoms_ids[size = 51] = { 0, 3, 9, 10, 5, 11, 13, 15, 19, 20, 21, 23, 25, 29, 30, 31, 33, 35, 39, 40, 41, 43, 45, 49, 50, 51, 53, 55, 59, 60, 61, 63, 65, 69, 70, 71, 73, 75, 79, 80, 81, 83, 85, 89, 90, 91, 92, 93, 96, 98, 100 }
+colvars: Step 3, atoms_refcount[size = 51] = { 5, 5, 5, 5, 3, 5, 5, 3, 5, 5, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3 }
+colvars: Step 3, atoms_masses[size = 51] = { 14.007, 12.011, 12.011, 15.999, 12.011, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011, 12.011 }
+colvars: Step 3, atoms_charges[size = 51] = { -0.62, -0.1, 0.51, -0.51, -0.27, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, 0.07, -0.27 }
+colvars: Step 3, atoms_positions[size = 51] = { (  8.40427540879187e+00 ,  4.26955339190803e-02 , -7.49809617218978e-01 ), (  6.99822903944800e+00 , -4.88105295326062e-01 , -6.66635933770367e-01 ), (  6.24911302176878e+00 , -2.53053896745395e-01 ,  6.44388904905101e-01 ), (  5.01522823474419e+00 , -2.08807296451475e-01 ,  6.51152357911502e-01 ), (  7.03895648245530e+00 , -2.01326311992394e+00 , -1.02797838719508e+00 ), (  6.90604151213354e+00 , -2.69075122022935e-01 ,  1.79261520445473e+00 ), (  6.17825106062569e+00 , -1.26836068277437e-01 ,  3.04744941545049e+00 ), (  7.18887438592740e+00 , -3.18190538896136e-01 ,  4.30240438250701e+00 ), (  5.30622602793432e+00 ,  1.12822247822679e+00 ,  3.27357027281935e+00 ), (  4.08713564709557e+00 ,  1.07381061693489e+00 ,  3.61288828153524e+00 ), (  5.87428924915182e+00 ,  2.33046858202937e+00 ,  2.95718817842218e+00 ), (  5.22756354085870e+00 ,  3.59806563949040e+00 ,  2.87989840364726e+00 ), (  6.33004327971406e+00 ,  4.62660866005681e+00 ,  2.46802543565857e+00 ), (  3.89875294604380e+00 ,  3.70379107545018e+00 ,  2.02347367014388e+00 ), (  2.92333166283481e+00 ,  4.11580409777728e+00 ,  2.56498566370563e+00 ), (  3.81870402884775e+00 ,  3.24371757057811e+00 ,  7.82494662400517e-01 ), (  2.66311149915854e+00 ,  3.19306435678778e+00 , -7.50205577463578e-02 ), (  3.04938916927457e+00 ,  2.72951079865366e+00 , -1.58743520554313e+00 ), (  1.64233040103771e+00 ,  2.15864553679670e+00 ,  5.75793583272084e-01 ), (  4.27090638049903e-01 ,  2.43325492205922e+00 ,  5.66066171000393e-01 ), (  1.98044204554190e+00 ,  1.00388530801315e+00 ,  1.05723759401865e+00 ), (  1.12901973159542e+00 ,  1.29167416517915e-02 ,  1.68724137458764e+00 ), (  2.01590257389253e+00 , -1.19931623024337e+00 ,  2.02325134846391e+00 ), (  5.02873252997144e-01 ,  5.87789122186409e-01 ,  3.01035401048538e+00 ), ( -6.81444799066583e-01 ,  3.85824301681720e-01 ,  3.19254195491642e+00 ), (  1.28185433712608e+00 ,  1.30770649318966e+00 ,  3.82341417641572e+00 ), (  8.15485986974327e-01 ,  1.88749888489650e+00 ,  5.08218920724669e+00 ), (  2.06838974384938e+00 ,  2.58346613036847e+00 ,  5.62073972587495e+00 ), ( -3.54753217917702e-01 ,  2.92076530153912e+00 ,  4.98647989495056e+00 ), ( -1.18059860901710e+00 ,  3.01914604664074e+00 ,  5.90115755916543e+00 ), ( -3.94243204894331e-01 ,  3.70183869752321e+00 ,  3.87005048430333e+00 ), ( -1.46136791229833e+00 ,  4.60679178565910e+00 ,  3.53446291377488e+00 ), ( -7.67375356843104e-01 ,  5.37852593586357e+00 ,  2.40557758311810e+00 ), ( -2.70861285809934e+00 ,  3.89781582916249e+00 ,  2.94244555060088e+00 ), ( -3.85397053576677e+00 ,  4.40886756444619e+00 ,  2.86514516774913e+00 ), ( -2.56238506116784e+00 ,  2.61704024891841e+00 ,  2.50463181837573e+00 ), ( -3.72731643876335e+00 ,  1.89477467803205e+00 ,  2.07833877584790e+00 ), ( -3.40648156887254e+00 ,  7.94791232819169e-01 ,  1.00822680892803e+00 ), ( -4.33411882415833e+00 ,  1.11540735259212e+00 ,  3.21618665289234e+00 ), ( -5.53124166287250e+00 ,  9.37678141365137e-01 ,  3.34930895407962e+00 ), ( -3.48029094709608e+00 ,  6.29573410663773e-01 ,  4.17165487361038e+00 ), ( -3.76293275749598e+00 ,  1.04889802261908e-01 ,  5.47218621190268e+00 ), ( -2.43524588666670e+00 , -4.28569461663175e-01 ,  6.12917122951268e+00 ), ( -4.46137649623060e+00 ,  1.01289625333700e+00 ,  6.41730232819765e+00 ), ( -5.32589115570178e+00 ,  5.92468773578644e-01 ,  7.17853617485579e+00 ), ( -6.29516769539657e+00 ,  3.54677241164914e+00 ,  6.69520675760253e+00 ), ( -6.92401331507501e+00 ,  4.31155127751032e+00 ,  7.41786311270827e+00 ), ( -6.76023169634102e+00 ,  3.20798125963454e+00 ,  5.50142649101242e+00 ), ( -4.07780957165642e+00 ,  2.29340326975858e+00 ,  6.47430882879828e+00 ), ( -4.91395903808343e+00 ,  3.24497944548098e+00 ,  7.21568189570881e+00 ), ( -4.06367067238762e+00 ,  4.48963222565441e+00 ,  7.26344679813068e+00 ) }
+colvars: Step 3, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 3, atom_groups_ids[size = 0] = 
+colvars: Step 3, atom_groups_refcount[size = 0] = 
+colvars: Step 3, atom_groups_masses[size = 0] = 
+colvars: Step 3, atom_groups_charges[size = 0] = 
+colvars: Step 3, atom_groups_coms[size = 0] = 
+colvars: Step 3, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 3, volmaps_ids[size = 0] = 
+colvars: Step 3, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 3
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   [3/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = group2, cvc = 0
+colvars:   [2/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = group1, cvc = 0
+colvars:   [1/4]: calc_colvars_items_smp(), first = 3, last = 3, cv = fitting_group1, cvc = 0
+colvars:   Calculating colvar "group2", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar "group1", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar "fitting_group1", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:     Colvar component no. 1 within colvar "group1" has value (  8.40427540879187e+00 ,  4.26955339190803e-02 , -7.49809617218978e-01 ,  6.99822903944800e+00 , -4.88105295326062e-01 , -6.66635933770367e-01 ,  6.24911302176878e+00 , -2.53053896745395e-01 ,  6.44388904905101e-01 ,  5.01522823474419e+00 , -2.08807296451475e-01 ,  6.51152357911502e-01 ).
+colvars:   Calculating gradients of colvar "group1".
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:     Done calculating gradients of colvar "group1".
+colvars:   Done calculating colvar "group1".
+colvars:   Calculating colvar components.
+colvars:     Colvar component no. 1 within colvar "group2" has value (  6.90604151213354e+00 , -2.69075122022935e-01 ,  1.79261520445473e+00 ,  6.17825106062569e+00 , -1.26836068277437e-01 ,  3.04744941545049e+00 ,  5.30622602793432e+00 ,  1.12822247822679e+00 ,  3.27357027281935e+00 ,  4.08713564709557e+00 ,  1.07381061693489e+00 ,  3.61288828153524e+00 ).
+colvars:   Calculating gradients of colvar "group2".
+colvars:     Done calculating gradients of colvar "group2".
+colvars:   Done calculating colvar "group2".
+colvars:     Colvar component no. 1 within colvar "one" has value ( -3.37727237769795e-01 ,  5.76269013801485e-03 ,  9.41226383114476e-01 ).
+colvars:   Calculating gradients of colvar "one".
+colvars:     Calculating fit gradients.
+colvars:     Colvar component no. 1 within colvar "fitting_group1" has value (  8.40427540879187e+00 ,  4.26955339190803e-02 , -7.49809617218978e-01 ,  6.99822903944800e+00 , -4.88105295326062e-01 , -6.66635933770367e-01 ,  7.03895648245530e+00 , -2.01326311992394e+00 , -1.02797838719508e+00 ,  6.24911302176878e+00 , -2.53053896745395e-01 ,  6.44388904905101e-01 ,  5.01522823474419e+00 , -2.08807296451475e-01 ,  6.51152357911502e-01 ,  6.90604151213354e+00 , -2.69075122022935e-01 ,  1.79261520445473e+00 ,  6.17825106062569e+00 , -1.26836068277437e-01 ,  3.04744941545049e+00 ,  7.18887438592740e+00 , -3.18190538896136e-01 ,  4.30240438250701e+00 ,  5.30622602793432e+00 ,  1.12822247822679e+00 ,  3.27357027281935e+00 ,  4.08713564709557e+00 ,  1.07381061693489e+00 ,  3.61288828153524e+00 ,  5.87428924915182e+00 ,  2.33046858202937e+00 ,  2.95718817842218e+00 ,  5.22756354085870e+00 ,  3.59806563949040e+00 ,  2.87989840364726e+00 ,  6.33004327971406e+00 ,  4.62660866005681e+00 ,  2.46802543565857e+00 ,  3.89875294604380e+00 ,  3.70379107545018e+00 ,  2.02347367014388e+00 ,  2.92333166283481e+00 ,  4.11580409777728e+00 ,  2.56498566370563e+00 ,  3.81870402884775e+00 ,  3.24371757057811e+00 ,  7.82494662400517e-01 ,  2.66311149915854e+00 ,  3.19306435678778e+00 , -7.50205577463578e-02 ,  3.04938916927457e+00 ,  2.72951079865366e+00 , -1.58743520554313e+00 ,  1.64233040103771e+00 ,  2.15864553679670e+00 ,  5.75793583272084e-01 ,  4.27090638049903e-01 ,  2.43325492205922e+00 ,  5.66066171000393e-01 ,  1.98044204554190e+00 ,  1.00388530801315e+00 ,  1.05723759401865e+00 ,  1.12901973159542e+00 ,  1.29167416517915e-02 ,  1.68724137458764e+00 ,  2.01590257389253e+00 , -1.19931623024337e+00 ,  2.02325134846391e+00 ,  5.02873252997144e-01 ,  5.87789122186409e-01 ,  3.01035401048538e+00 , -6.81444799066583e-01 ,  3.85824301681720e-01 ,  3.19254195491642e+00 ,  1.28185433712608e+00 ,  1.30770649318966e+00 ,  3.82341417641572e+00 ,  8.15485986974327e-01 ,  1.88749888489650e+00 ,  5.08218920724669e+00 ,  2.06838974384938e+00 ,  2.58346613036847e+00 ,  5.62073972587495e+00 , -3.54753217917702e-01 ,  2.92076530153912e+00 ,  4.98647989495056e+00 , -1.18059860901710e+00 ,  3.01914604664074e+00 ,  5.90115755916543e+00 , -3.94243204894331e-01 ,  3.70183869752321e+00 ,  3.87005048430333e+00 , -1.46136791229833e+00 ,  4.60679178565910e+00 ,  3.53446291377488e+00 , -7.67375356843104e-01 ,  5.37852593586357e+00 ,  2.40557758311810e+00 , -2.70861285809934e+00 ,  3.89781582916249e+00 ,  2.94244555060088e+00 , -3.85397053576677e+00 ,  4.40886756444619e+00 ,  2.86514516774913e+00 , -2.56238506116784e+00 ,  2.61704024891841e+00 ,  2.50463181837573e+00 , -3.72731643876335e+00 ,  1.89477467803205e+00 ,  2.07833877584790e+00 , -3.40648156887254e+00 ,  7.94791232819169e-01 ,  1.00822680892803e+00 , -4.33411882415833e+00 ,  1.11540735259212e+00 ,  3.21618665289234e+00 , -5.53124166287250e+00 ,  9.37678141365137e-01 ,  3.34930895407962e+00 , -3.48029094709608e+00 ,  6.29573410663773e-01 ,  4.17165487361038e+00 , -3.76293275749598e+00 ,  1.04889802261908e-01 ,  5.47218621190268e+00 , -2.43524588666670e+00 , -4.28569461663175e-01 ,  6.12917122951268e+00 , -4.46137649623060e+00 ,  1.01289625333700e+00 ,  6.41730232819765e+00 , -5.32589115570178e+00 ,  5.92468773578644e-01 ,  7.17853617485579e+00 , -6.29516769539657e+00 ,  3.54677241164914e+00 ,  6.69520675760253e+00 , -6.92401331507501e+00 ,  4.31155127751032e+00 ,  7.41786311270827e+00 , -6.76023169634102e+00 ,  3.20798125963454e+00 ,  5.50142649101242e+00 , -4.07780957165642e+00 ,  2.29340326975858e+00 ,  6.47430882879828e+00 , -4.91395903808343e+00 ,  3.24497944548098e+00 ,  7.21568189570881e+00 , -4.06367067238762e+00 ,  4.48963222565441e+00 ,  7.26344679813068e+00 ).
+colvars:   Calculating gradients of colvar "fitting_group1".
+colvars:     Done calculating gradients of colvar "fitting_group1".
+colvars:   Done calculating colvar "fitting_group1".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Calculating fit gradients.
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value ( -3.37727237769795e-01 ,  5.76269013801485e-03 ,  9.41226383114476e-01 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "group1"'s properties.
+colvars:   Colvar "group1" has value (  8.40427540879187e+00 ,  4.26955339190803e-02 , -7.49809617218978e-01 ,  6.99822903944800e+00 , -4.88105295326062e-01 , -6.66635933770367e-01 ,  6.24911302176878e+00 , -2.53053896745395e-01 ,  6.44388904905101e-01 ,  5.01522823474419e+00 , -2.08807296451475e-01 ,  6.51152357911502e-01 ).
+colvars:   Done calculating colvar "group1"'s properties.
+colvars:   Calculating colvar "group2"'s properties.
+colvars:   Colvar "group2" has value (  6.90604151213354e+00 , -2.69075122022935e-01 ,  1.79261520445473e+00 ,  6.17825106062569e+00 , -1.26836068277437e-01 ,  3.04744941545049e+00 ,  5.30622602793432e+00 ,  1.12822247822679e+00 ,  3.27357027281935e+00 ,  4.08713564709557e+00 ,  1.07381061693489e+00 ,  3.61288828153524e+00 ).
+colvars:   Done calculating colvar "group2"'s properties.
+colvars:   Calculating colvar "fitting_group1"'s properties.
+colvars:   Colvar "fitting_group1" has value (  8.40427540879187e+00 ,  4.26955339190803e-02 , -7.49809617218978e-01 ,  6.99822903944800e+00 , -4.88105295326062e-01 , -6.66635933770367e-01 ,  7.03895648245530e+00 , -2.01326311992394e+00 , -1.02797838719508e+00 ,  6.24911302176878e+00 , -2.53053896745395e-01 ,  6.44388904905101e-01 ,  5.01522823474419e+00 , -2.08807296451475e-01 ,  6.51152357911502e-01 ,  6.90604151213354e+00 , -2.69075122022935e-01 ,  1.79261520445473e+00 ,  6.17825106062569e+00 , -1.26836068277437e-01 ,  3.04744941545049e+00 ,  7.18887438592740e+00 , -3.18190538896136e-01 ,  4.30240438250701e+00 ,  5.30622602793432e+00 ,  1.12822247822679e+00 ,  3.27357027281935e+00 ,  4.08713564709557e+00 ,  1.07381061693489e+00 ,  3.61288828153524e+00 ,  5.87428924915182e+00 ,  2.33046858202937e+00 ,  2.95718817842218e+00 ,  5.22756354085870e+00 ,  3.59806563949040e+00 ,  2.87989840364726e+00 ,  6.33004327971406e+00 ,  4.62660866005681e+00 ,  2.46802543565857e+00 ,  3.89875294604380e+00 ,  3.70379107545018e+00 ,  2.02347367014388e+00 ,  2.92333166283481e+00 ,  4.11580409777728e+00 ,  2.56498566370563e+00 ,  3.81870402884775e+00 ,  3.24371757057811e+00 ,  7.82494662400517e-01 ,  2.66311149915854e+00 ,  3.19306435678778e+00 , -7.50205577463578e-02 ,  3.04938916927457e+00 ,  2.72951079865366e+00 , -1.58743520554313e+00 ,  1.64233040103771e+00 ,  2.15864553679670e+00 ,  5.75793583272084e-01 ,  4.27090638049903e-01 ,  2.43325492205922e+00 ,  5.66066171000393e-01 ,  1.98044204554190e+00 ,  1.00388530801315e+00 ,  1.05723759401865e+00 ,  1.12901973159542e+00 ,  1.29167416517915e-02 ,  1.68724137458764e+00 ,  2.01590257389253e+00 , -1.19931623024337e+00 ,  2.02325134846391e+00 ,  5.02873252997144e-01 ,  5.87789122186409e-01 ,  3.01035401048538e+00 , -6.81444799066583e-01 ,  3.85824301681720e-01 ,  3.19254195491642e+00 ,  1.28185433712608e+00 ,  1.30770649318966e+00 ,  3.82341417641572e+00 ,  8.15485986974327e-01 ,  1.88749888489650e+00 ,  5.08218920724669e+00 ,  2.06838974384938e+00 ,  2.58346613036847e+00 ,  5.62073972587495e+00 , -3.54753217917702e-01 ,  2.92076530153912e+00 ,  4.98647989495056e+00 , -1.18059860901710e+00 ,  3.01914604664074e+00 ,  5.90115755916543e+00 , -3.94243204894331e-01 ,  3.70183869752321e+00 ,  3.87005048430333e+00 , -1.46136791229833e+00 ,  4.60679178565910e+00 ,  3.53446291377488e+00 , -7.67375356843104e-01 ,  5.37852593586357e+00 ,  2.40557758311810e+00 , -2.70861285809934e+00 ,  3.89781582916249e+00 ,  2.94244555060088e+00 , -3.85397053576677e+00 ,  4.40886756444619e+00 ,  2.86514516774913e+00 , -2.56238506116784e+00 ,  2.61704024891841e+00 ,  2.50463181837573e+00 , -3.72731643876335e+00 ,  1.89477467803205e+00 ,  2.07833877584790e+00 , -3.40648156887254e+00 ,  7.94791232819169e-01 ,  1.00822680892803e+00 , -4.33411882415833e+00 ,  1.11540735259212e+00 ,  3.21618665289234e+00 , -5.53124166287250e+00 ,  9.37678141365137e-01 ,  3.34930895407962e+00 , -3.48029094709608e+00 ,  6.29573410663773e-01 ,  4.17165487361038e+00 , -3.76293275749598e+00 ,  1.04889802261908e-01 ,  5.47218621190268e+00 , -2.43524588666670e+00 , -4.28569461663175e-01 ,  6.12917122951268e+00 , -4.46137649623060e+00 ,  1.01289625333700e+00 ,  6.41730232819765e+00 , -5.32589115570178e+00 ,  5.92468773578644e-01 ,  7.17853617485579e+00 , -6.29516769539657e+00 ,  3.54677241164914e+00 ,  6.69520675760253e+00 , -6.92401331507501e+00 ,  4.31155127751032e+00 ,  7.41786311270827e+00 , -6.76023169634102e+00 ,  3.20798125963454e+00 ,  5.50142649101242e+00 , -4.07780957165642e+00 ,  2.29340326975858e+00 ,  6.47430882879828e+00 , -4.91395903808343e+00 ,  3.24497944548098e+00 ,  7.21568189570881e+00 , -4.06367067238762e+00 ,  4.48963222565441e+00 ,  7.26344679813068e+00 ).
+colvars:   Done calculating colvar "fitting_group1"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( 67.7293 , 6.77293 , 13.5459 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( 67.7293 , 6.77293 , 13.5459 ) to colvar "one".
+colvars: Adding total bias energy: 58.9364
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "group1".
+colvars:   Done updating colvar "group1".
+colvars:   Updating colvar "group2".
+colvars:   Done updating colvar "group2".
+colvars:   Updating colvar "fitting_group1".
+colvars:   Done updating colvar "fitting_group1".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( 67.7293 , 6.77293 , 13.5459 )
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( -5.24245 , -0.619393 , -1.73315 )
+colvars:   ( -4.4954 , -0.531129 , -1.48618 )
+colvars:   ( -4.4954 , -0.531129 , -1.48618 )
+colvars:   ( -5.988 , -0.70748 , -1.97963 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.978076 , 0.208579 , 0.704715 )
+colvars:   ( 0.845198 , 0.286571 , 0.73272 )
+colvars:   ( 0.829782 , 0.278273 , 0.711963 )
+colvars:   ( 0.719742 , 0.289103 , 0.660762 )
+colvars:   ( 0.706584 , 0.217067 , 0.55316 )
+colvars:   ( 0.622523 , 0.374202 , 0.72005 )
+colvars:   ( 0.502006 , 0.391108 , 0.670955 )
+colvars:   ( 0.415878 , 0.497712 , 0.766674 )
+colvars:   ( 0.412254 , 0.343321 , 0.550839 )
+colvars:   ( 0.372736 , 0.299001 , 0.465737 )
+colvars:   ( 0.381599 , 0.348578 , 0.539675 )
+colvars:   ( 0.303656 , 0.302424 , 0.428922 )
+colvars:   ( 0.275547 , 0.333338 , 0.454796 )
+colvars:   ( 0.37368 , 0.195485 , 0.323053 )
+colvars:   ( 0.308374 , 0.149212 , 0.219736 )
+colvars:   ( 0.5107 , 0.153775 , 0.347749 )
+colvars:   ( 0.59186 , 0.0537435 , 0.258138 )
+colvars:   ( 0.736906 , 0.0291659 , 0.31137 )
+colvars:   ( 0.599468 , 0.0199567 , 0.215958 )
+colvars:   ( 0.582001 , -0.0504 , 0.108088 )
+colvars:   ( 0.620927 , 0.0724069 , 0.301449 )
+colvars:   ( 0.617221 , 0.0557437 , 0.27616 )
+colvars:   ( 0.656243 , 0.126163 , 0.397082 )
+colvars:   ( 0.478233 , 0.0622615 , 0.201579 )
+colvars:   ( 0.469965 , 0.00200631 , 0.113222 )
+colvars:   ( 0.365068 , 0.134434 , 0.233387 )
+colvars:   ( 0.226189 , 0.145276 , 0.164857 )
+colvars:   ( 0.124752 , 0.239097 , 0.233677 )
+colvars:   ( 0.196159 , 0.0651142 , 0.0358609 )
+colvars:   ( 0.140611 , 0.026772 , -0.050611 )
+colvars:   ( 0.235571 , 0.0361886 , 0.0195385 )
+colvars:   ( 0.221416 , -0.0428267 , -0.0983218 )
+colvars:   ( 0.262891 , -0.0477602 , -0.0802021 )
+colvars:   ( 0.304675 , -0.136627 , -0.178048 )
+colvars:   ( 0.255867 , -0.193758 , -0.286466 )
+colvars:   ( 0.43222 , -0.153936 , -0.125284 )
+colvars:   ( 0.517748 , -0.236348 , -0.187886 )
+colvars:   ( 0.663475 , -0.240523 , -0.106009 )
+colvars:   ( 0.463123 , -0.239851 , -0.225591 )
+colvars:   ( 0.469058 , -0.313589 , -0.324064 )
+colvars:   ( 0.407368 , -0.15923 , -0.147559 )
+colvars:   ( 0.345084 , -0.151044 , -0.173694 )
+colvars:   ( 0.325182 , -0.0562811 , -0.0545258 )
+colvars:   ( 0.208097 , -0.159275 , -0.26748 )
+colvars:   ( 0.179992 , -0.204133 , -0.346463 )
+colvars:   ( -0.0126718 , -0.207924 , -0.467596 )
+colvars:   ( -0.113717 , -0.226252 , -0.553737 )
+colvars:   ( 0.100274 , -0.26368 , -0.476817 )
+colvars:   ( 0.118308 , -0.114859 , -0.260023 )
+colvars:   ( -0.0141262 , -0.118403 , -0.344586 )
+colvars:   ( -0.112516 , -0.0302437 , -0.281767 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( 5.24245 , 0.619393 , 1.73315 )
+colvars:   ( 4.4954 , 0.531129 , 1.48618 )
+colvars:   ( 4.4954 , 0.531129 , 1.48618 )
+colvars:   ( 5.988 , 0.70748 , 1.97963 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( -0.679737 , -0.0870137 , -0.436053 )
+colvars:   ( -0.608874 , -0.176153 , -0.406435 )
+colvars:   ( -0.558802 , -0.152523 , -0.344743 )
+colvars:   ( -0.561074 , -0.20634 , -0.372365 )
+colvars:   ( -0.550646 , -0.143511 , -0.332264 )
+colvars:   ( -0.529565 , -0.305307 , -0.387119 )
+colvars:   ( -0.488507 , -0.349205 , -0.36631 )
+colvars:   ( -0.46082 , -0.464428 , -0.392574 )
+colvars:   ( -0.420008 , -0.311847 , -0.279546 )
+colvars:   ( -0.412632 , -0.285121 , -0.259518 )
+colvars:   ( -0.36928 , -0.305836 , -0.225483 )
+colvars:   ( -0.30413 , -0.266767 , -0.141296 )
+colvars:   ( -0.254266 , -0.2827 , -0.0984329 )
+colvars:   ( -0.32846 , -0.156081 , -0.113777 )
+colvars:   ( -0.292928 , -0.125186 , -0.0633496 )
+colvars:   ( -0.392032 , -0.0939533 , -0.148744 )
+colvars:   ( -0.424245 , 0.0115129 , -0.131642 )
+colvars:   ( -0.484326 , 0.0632946 , -0.167953 )
+colvars:   ( -0.461736 , 0.0274434 , -0.16201 )
+colvars:   ( -0.449272 , 0.0880112 , -0.120917 )
+colvars:   ( -0.506626 , -0.0303141 , -0.23453 )
+colvars:   ( -0.540038 , -0.0320652 , -0.2691 )
+colvars:   ( -0.591959 , -0.10186 , -0.354386 )
+colvars:   ( -0.478618 , -0.0649862 , -0.22256 )
+colvars:   ( -0.484728 , -0.0179905 , -0.206614 )
+colvars:   ( -0.416148 , -0.14501 , -0.197129 )
+colvars:   ( -0.349341 , -0.179282 , -0.145785 )
+colvars:   ( -0.292369 , -0.276187 , -0.13385 )
+colvars:   ( -0.306671 , -0.101522 , -0.0660933 )
+colvars:   ( -0.289593 , -0.0820165 , -0.039665 )
+colvars:   ( -0.290103 , -0.0531769 , -0.0266075 )
+colvars:   ( -0.254336 , 0.0267304 , 0.0471237 )
+colvars:   ( -0.236516 , 0.0553508 , 0.078591 )
+colvars:   ( -0.303704 , 0.119869 , 0.0410966 )
+colvars:   ( -0.27394 , 0.16422 , 0.0920304 )
+colvars:   ( -0.381163 , 0.150604 , -0.0226701 )
+colvars:   ( -0.43537 , 0.232458 , -0.0388958 )
+colvars:   ( -0.515956 , 0.257397 , -0.108549 )
+colvars:   ( -0.442669 , 0.21079 , -0.0564647 )
+colvars:   ( -0.447522 , 0.275789 , -0.0307751 )
+colvars:   ( -0.442953 , 0.117847 , -0.100493 )
+colvars:   ( -0.4453 , 0.0851032 , -0.118274 )
+colvars:   ( -0.464948 , -0.0148347 , -0.185152 )
+colvars:   ( -0.369698 , 0.0722808 , -0.0479517 )
+colvars:   ( -0.370856 , 0.100152 , -0.0360047 )
+colvars:   ( -0.195338 , 0.10622 , 0.14412 )
+colvars:   ( -0.139351 , 0.107638 , 0.201333 )
+colvars:   ( -0.229794 , 0.184253 , 0.146045 )
+colvars:   ( -0.301692 , 0.0283331 , 4.94566e-05 )
+colvars:   ( -0.226397 , 0.0130417 , 0.0688985 )
+colvars:   ( -0.166219 , -0.0762527 , 0.0876522 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 3.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: colvarmodule::end_of_step(), step = 3.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "group1".
+colvars:   End of step for colvar "group2".
+colvars:   End of step for colvar "fitting_group1".
+colvars: ----------------------------------------------------------------------
+colvars: Step 3, atoms_new_colvar_forces = { ( -4.94411184671079e+00 , -4.97827513445736e-01 , -1.46449135037820e+00 ), ( -4.25907640521865e+00 , -4.20711456786056e-01 , -1.15989394156424e+00 ), ( -4.33673317769691e+00 , -4.48366501363439e-01 , -1.19778202100695e+00 ), ( -5.83206630045447e+00 , -6.33924119977363e-01 , -1.75873742632449e+00 ), (  2.70980020612708e-01 ,  1.25749755944837e-01 ,  3.67220461302410e-01 ), (  5.33540843769253e+00 ,  6.88287635230181e-01 ,  2.06608439293031e+00 ), (  4.50889974963906e+00 ,  5.73031757721403e-01 ,  1.79082311728939e+00 ), ( -4.49416315065174e-02 ,  3.32833456980806e-02 ,  3.74099563837129e-01 ), (  4.48764679167200e+00 ,  5.62602923523582e-01 ,  1.75747196273388e+00 ), (  5.94810856283136e+00 ,  7.21359809854066e-01 ,  2.18585209845762e+00 ), (  1.23182431151496e-02 ,  4.27418719254232e-02 ,  3.14191620291453e-01 ), ( -4.74416193415428e-04 ,  3.56567177610567e-02 ,  2.87626199467661e-01 ), (  2.12814041388975e-02 ,  5.06380997492398e-02 ,  3.56363328527525e-01 ), (  4.52197772755877e-02 ,  3.94035396542006e-02 ,  2.09276201599730e-01 ), (  1.54458868355712e-02 ,  2.40259994114552e-02 ,  1.56386914327082e-01 ), (  1.18667398254240e-01 ,  5.98215048345298e-02 ,  1.99005120483717e-01 ), (  1.67615720865544e-01 ,  6.52564920828010e-02 ,  1.26495754888538e-01 ), (  2.52579421928450e-01 ,  9.24605005403267e-02 ,  1.43416723091599e-01 ), (  1.37732531939567e-01 ,  4.74000180514384e-02 ,  5.39477638410795e-02 ), (  1.32729168872771e-01 ,  3.76112537757227e-02 , -1.28290054297651e-02 ), (  1.14301418742866e-01 ,  4.20928208462876e-02 ,  6.69186082022440e-02 ), (  7.71832550686790e-02 ,  2.36784766810483e-02 ,  7.06042771512738e-03 ), (  6.42837202712789e-02 ,  2.43030078484564e-02 ,  4.26956614103106e-02 ), ( -3.84329372512093e-04 , -2.72472916439909e-03 , -2.09808707804465e-02 ), ( -1.47628235207854e-02 , -1.59841739107175e-02 , -9.33924543843910e-02 ), ( -5.10803034919172e-02 , -1.05765153684527e-02 ,  3.62576862219569e-02 ), ( -1.23152065175043e-01 , -3.40052163812419e-02 ,  1.90720230464335e-02 ), ( -1.67616763767845e-01 , -3.70895287307892e-02 ,  9.98270398312682e-02 ), ( -1.10512426265833e-01 , -3.64077329425433e-02 , -3.02323805237733e-02 ), ( -1.48982346206602e-01 , -5.52444650887813e-02 , -9.02760252414938e-02 ), ( -5.45317489037881e-02 , -1.69883324043285e-02 , -7.06894903341551e-03 ), ( -3.29197549988429e-02 , -1.60963474146286e-02 , -5.11981358015210e-02 ), (  2.63750143131919e-02 ,  7.59060243351772e-03 , -1.61115692641367e-03 ), (  9.70867813391729e-04 , -1.67576633972936e-02 , -1.36951455760848e-01 ), ( -1.80727359462569e-02 , -2.95373785036137e-02 , -1.94435756236881e-01 ), (  5.10568221807806e-02 , -3.33172246149266e-03 , -1.47954036182704e-01 ), (  8.23773230277767e-02 , -3.89030474462265e-03 , -2.26781689509279e-01 ), (  1.47518804880217e-01 ,  1.68736913838752e-02 , -2.14557736824648e-01 ), (  2.04537680097125e-02 , -2.90615161904835e-02 , -2.82055200722617e-01 ), (  2.15359977798839e-02 , -3.78001826957295e-02 , -3.54838685488566e-01 ), ( -3.55848857133958e-02 , -4.13832707320046e-02 , -2.48051749485939e-01 ), ( -1.00216698830745e-01 , -6.59410279588554e-02 , -2.91968109753298e-01 ), ( -1.39765584367239e-01 , -7.11157696196284e-02 , -2.39677324262951e-01 ), ( -1.61600215592381e-01 , -8.69937885828269e-02 , -3.15431833916719e-01 ), ( -1.90863879034194e-01 , -1.03981201565893e-01 , -3.82467406313103e-01 ), ( -2.08009834583172e-01 , -1.01704171955603e-01 , -3.23475504908314e-01 ), ( -2.53067678027391e-01 , -1.18614509952742e-01 , -3.52404165644519e-01 ), ( -1.29520566963423e-01 , -7.94267978023419e-02 , -3.30772706408666e-01 ), ( -1.83383340883908e-01 , -8.65264099464878e-02 , -2.59974038061368e-01 ), ( -2.40523504544333e-01 , -1.05361075555689e-01 , -2.75687099588435e-01 ), ( -2.78734843790854e-01 , -1.06496400307745e-01 , -1.94114453032528e-01 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 3, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 3, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: getnumatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: Executing script function "cv_getnumatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: getnumactiveatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: Executing script function "cv_getnumactiveatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: getnumactiveatomgroups
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: Executing script function "cv_getnumactiveatomgroups"
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 4
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 4, atoms_ids[size = 51] = { 0, 3, 9, 10, 5, 11, 13, 15, 19, 20, 21, 23, 25, 29, 30, 31, 33, 35, 39, 40, 41, 43, 45, 49, 50, 51, 53, 55, 59, 60, 61, 63, 65, 69, 70, 71, 73, 75, 79, 80, 81, 83, 85, 89, 90, 91, 92, 93, 96, 98, 100 }
+colvars: Step 4, atoms_refcount[size = 51] = { 5, 5, 5, 5, 3, 5, 5, 3, 5, 5, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3 }
+colvars: Step 4, atoms_masses[size = 51] = { 14.007, 12.011, 12.011, 15.999, 12.011, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011, 12.011 }
+colvars: Step 4, atoms_charges[size = 51] = { -0.62, -0.1, 0.51, -0.51, -0.27, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, 0.07, -0.27 }
+colvars: Step 4, atoms_positions[size = 51] = { (  8.39621737393096e+00 ,  4.29824140035993e-02 , -7.52225103696128e-01 ), (  6.99584360642709e+00 , -4.93200146641622e-01 , -6.60831582611319e-01 ), (  6.25325647529797e+00 , -2.55585814979377e-01 ,  6.52111956786374e-01 ), (  5.00854038034081e+00 , -2.08519575229910e-01 ,  6.56795766599812e-01 ), (  7.03961402811947e+00 , -2.01594139169677e+00 , -1.02262515973272e+00 ), (  6.90495577782123e+00 , -2.69460751739895e-01 ,  1.79998969458102e+00 ), (  6.17730488849261e+00 , -1.24583435557060e-01 ,  3.05440472690255e+00 ), (  7.18263107927866e+00 , -3.19480089396305e-01 ,  4.30080092569281e+00 ), (  5.30648382345244e+00 ,  1.12358994478953e+00 ,  3.27975628594841e+00 ), (  4.08709523252034e+00 ,  1.07095658701188e+00 ,  3.61691225696668e+00 ), (  5.87480764488488e+00 ,  2.32183686533172e+00 ,  2.96385254574563e+00 ), (  5.22401915183515e+00 ,  3.59700477415841e+00 ,  2.88058327697453e+00 ), (  6.33313570021503e+00 ,  4.61702980999795e+00 ,  2.46480956657247e+00 ), (  3.89738406195389e+00 ,  3.71211858828403e+00 ,  2.02161720094553e+00 ), (  2.91712114215221e+00 ,  4.11520025647612e+00 ,  2.55927386034751e+00 ), (  3.82085296337469e+00 ,  3.24332233066367e+00 ,  7.80301686015539e-01 ), (  2.66609770711206e+00 ,  3.18393431987549e+00 , -8.09705050535790e-02 ), (  3.04894089721518e+00 ,  2.72636651203978e+00 , -1.59291354258671e+00 ), (  1.63335360042310e+00 ,  2.15440665420680e+00 ,  5.80233789005463e-01 ), (  4.29821162657453e-01 ,  2.44050687154264e+00 ,  5.61388262297594e-01 ), (  1.97583268223827e+00 ,  1.00857712075152e+00 ,  1.05487950606214e+00 ), (  1.13634384344120e+00 ,  1.23094447637546e-02 ,  1.68772205218768e+00 ), (  2.01544944665330e+00 , -1.19309491346669e+00 ,  2.02278136537242e+00 ), (  5.08048333153570e-01 ,  5.94101081614504e-01 ,  3.00574642221439e+00 ), ( -6.78413165214166e-01 ,  3.80967459534790e-01 ,  3.18874502103966e+00 ), (  1.28890110593016e+00 ,  1.31089100241892e+00 ,  3.82435214018651e+00 ), (  8.22531842555876e-01 ,  1.89379420588718e+00 ,  5.07838514404901e+00 ), (  2.06388948264212e+00 ,  2.58645856620776e+00 ,  5.62114756606659e+00 ), ( -3.57123410136767e-01 ,  2.92054092805364e+00 ,  4.98576466907933e+00 ), ( -1.17836558276957e+00 ,  3.02261104816295e+00 ,  5.90276840372370e+00 ), ( -4.01302424179341e-01 ,  3.69849881712387e+00 ,  3.86545342166451e+00 ), ( -1.46590890439991e+00 ,  4.59865695705450e+00 ,  3.53615846971960e+00 ), ( -7.63233646113516e-01 ,  5.38072830628868e+00 ,  2.40731483544891e+00 ), ( -2.71331069598888e+00 ,  3.89707509031229e+00 ,  2.93922305454171e+00 ), ( -3.85425548868909e+00 ,  4.41458054455749e+00 ,  2.85996693260786e+00 ), ( -2.56891242118530e+00 ,  2.61382706053113e+00 ,  2.50018071521494e+00 ), ( -3.72280812663129e+00 ,  1.90195999542730e+00 ,  2.07499278897672e+00 ), ( -3.40867725952187e+00 ,  7.99802561950416e-01 ,  1.00115557235893e+00 ), ( -4.32545280821172e+00 ,  1.10899537342912e+00 ,  3.22039502470298e+00 ), ( -5.53351177439246e+00 ,  9.30423737330286e-01 ,  3.34743812026931e+00 ), ( -3.47526232399215e+00 ,  6.31186205193408e-01 ,  4.16470361442067e+00 ), ( -3.76916231092019e+00 ,  1.03560723559009e-01 ,  5.47574864057925e+00 ), ( -2.42579604390000e+00 , -4.19510894178595e-01 ,  6.13327314251220e+00 ), ( -4.46410817799216e+00 ,  1.00718933605956e+00 ,  6.41670516158355e+00 ), ( -5.32471542662051e+00 ,  5.95665490335250e-01 ,  7.18047316154811e+00 ), ( -6.29683784304267e+00 ,  3.54743931376085e+00 ,  6.69752696916196e+00 ), ( -6.91966222332481e+00 ,  4.30777465539821e+00 ,  7.41749594212074e+00 ), ( -6.75473280268310e+00 ,  3.20844297878927e+00 ,  5.50482041882141e+00 ), ( -4.08020191955437e+00 ,  2.29656035348140e+00 ,  6.47726737906147e+00 ), ( -4.91288479652016e+00 ,  3.24197930773862e+00 ,  7.21486048527815e+00 ), ( -4.06885606267348e+00 ,  4.49555323945452e+00 ,  7.26530353283818e+00 ) }
+colvars: Step 4, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 4, atom_groups_ids[size = 0] = 
+colvars: Step 4, atom_groups_refcount[size = 0] = 
+colvars: Step 4, atom_groups_masses[size = 0] = 
+colvars: Step 4, atom_groups_charges[size = 0] = 
+colvars: Step 4, atom_groups_coms[size = 0] = 
+colvars: Step 4, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 4, volmaps_ids[size = 0] = 
+colvars: Step 4, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 4
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   [3/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = group1, cvc = 0
+colvars:   Calculating colvar components.
+colvars:   [1/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = group2, cvc = 0
+colvars:   [2/4]: calc_colvars_items_smp(), first = 3, last = 3, cv = fitting_group1, cvc = 0
+colvars:   Calculating colvar "fitting_group1", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar "group2", components 0 through 1.
+colvars:   Calculating colvar "group1", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar components.
+colvars:     Colvar component no. 1 within colvar "group2" has value (  6.90495577782123e+00 , -2.69460751739895e-01 ,  1.79998969458102e+00 ,  6.17730488849261e+00 , -1.24583435557060e-01 ,  3.05440472690255e+00 ,  5.30648382345244e+00 ,  1.12358994478953e+00 ,  3.27975628594841e+00 ,  4.08709523252034e+00 ,  1.07095658701188e+00 ,  3.61691225696668e+00 ).
+colvars:   Calculating gradients of colvar "group2".
+colvars:     Done calculating gradients of colvar "group2".
+colvars:   Done calculating colvar "group2".
+colvars:     Colvar component no. 1 within colvar "group1" has value (  8.39621737393096e+00 ,  4.29824140035993e-02 , -7.52225103696128e-01 ,  6.99584360642709e+00 , -4.93200146641622e-01 , -6.60831582611319e-01 ,  6.25325647529797e+00 , -2.55585814979377e-01 ,  6.52111956786374e-01 ,  5.00854038034081e+00 , -2.08519575229910e-01 ,  6.56795766599812e-01 ).
+colvars:   Calculating gradients of colvar "group1".
+colvars:     Done calculating gradients of colvar "group1".
+colvars:   Done calculating colvar "group1".
+colvars:     Colvar component no. 1 within colvar "fitting_group1" has value (  8.39621737393096e+00 ,  4.29824140035993e-02 , -7.52225103696128e-01 ,  6.99584360642709e+00 , -4.93200146641622e-01 , -6.60831582611319e-01 ,  7.03961402811947e+00 , -2.01594139169677e+00 , -1.02262515973272e+00 ,  6.25325647529797e+00 , -2.55585814979377e-01 ,  6.52111956786374e-01 ,  5.00854038034081e+00 , -2.08519575229910e-01 ,  6.56795766599812e-01 ,  6.90495577782123e+00 , -2.69460751739895e-01 ,  1.79998969458102e+00 ,  6.17730488849261e+00 , -1.24583435557060e-01 ,  3.05440472690255e+00 ,  7.18263107927866e+00 , -3.19480089396305e-01 ,  4.30080092569281e+00 ,  5.30648382345244e+00 ,  1.12358994478953e+00 ,  3.27975628594841e+00 ,  4.08709523252034e+00 ,  1.07095658701188e+00 ,  3.61691225696668e+00 ,  5.87480764488488e+00 ,  2.32183686533172e+00 ,  2.96385254574563e+00 ,  5.22401915183515e+00 ,  3.59700477415841e+00 ,  2.88058327697453e+00 ,  6.33313570021503e+00 ,  4.61702980999795e+00 ,  2.46480956657247e+00 ,  3.89738406195389e+00 ,  3.71211858828403e+00 ,  2.02161720094553e+00 ,  2.91712114215221e+00 ,  4.11520025647612e+00 ,  2.55927386034751e+00 ,  3.82085296337469e+00 ,  3.24332233066367e+00 ,  7.80301686015539e-01 ,  2.66609770711206e+00 ,  3.18393431987549e+00 , -8.09705050535790e-02 ,  3.04894089721518e+00 ,  2.72636651203978e+00 , -1.59291354258671e+00 ,  1.63335360042310e+00 ,  2.15440665420680e+00 ,  5.80233789005463e-01 ,  4.29821162657453e-01 ,  2.44050687154264e+00 ,  5.61388262297594e-01 ,  1.97583268223827e+00 ,  1.00857712075152e+00 ,  1.05487950606214e+00 ,  1.13634384344120e+00 ,  1.23094447637546e-02 ,  1.68772205218768e+00 ,  2.01544944665330e+00 , -1.19309491346669e+00 ,  2.02278136537242e+00 ,  5.08048333153570e-01 ,  5.94101081614504e-01 ,  3.00574642221439e+00 , -6.78413165214166e-01 ,  3.80967459534790e-01 ,  3.18874502103966e+00 ,  1.28890110593016e+00 ,  1.31089100241892e+00 ,  3.82435214018651e+00 ,  8.22531842555876e-01 ,  1.89379420588718e+00 ,  5.07838514404901e+00 ,  2.06388948264212e+00 ,  2.58645856620776e+00 ,  5.62114756606659e+00 , -3.57123410136767e-01 ,  2.92054092805364e+00 ,  4.98576466907933e+00 , -1.17836558276957e+00 ,  3.02261104816295e+00 ,  5.90276840372370e+00 , -4.01302424179341e-01 ,  3.69849881712387e+00 ,  3.86545342166451e+00 , -1.46590890439991e+00 ,  4.59865695705450e+00 ,  3.53615846971960e+00 , -7.63233646113516e-01 ,  5.38072830628868e+00 ,  2.40731483544891e+00 , -2.71331069598888e+00 ,  3.89707509031229e+00 ,  2.93922305454171e+00 , -3.85425548868909e+00 ,  4.41458054455749e+00 ,  2.85996693260786e+00 , -2.56891242118530e+00 ,  2.61382706053113e+00 ,  2.50018071521494e+00 , -3.72280812663129e+00 ,  1.90195999542730e+00 ,  2.07499278897672e+00 , -3.40867725952187e+00 ,  7.99802561950416e-01 ,  1.00115557235893e+00 , -4.32545280821172e+00 ,  1.10899537342912e+00 ,  3.22039502470298e+00 , -5.53351177439246e+00 ,  9.30423737330286e-01 ,  3.34743812026931e+00 , -3.47526232399215e+00 ,  6.31186205193408e-01 ,  4.16470361442067e+00 , -3.76916231092019e+00 ,  1.03560723559009e-01 ,  5.47574864057925e+00 , -2.42579604390000e+00 , -4.19510894178595e-01 ,  6.13327314251220e+00 , -4.46410817799216e+00 ,  1.00718933605956e+00 ,  6.41670516158355e+00 , -5.32471542662051e+00 ,  5.95665490335250e-01 ,  7.18047316154811e+00 , -6.29683784304267e+00 ,  3.54743931376085e+00 ,  6.69752696916196e+00 , -6.91966222332481e+00 ,  4.30777465539821e+00 ,  7.41749594212074e+00 , -6.75473280268310e+00 ,  3.20844297878927e+00 ,  5.50482041882141e+00 , -4.08020191955437e+00 ,  2.29656035348140e+00 ,  6.47726737906147e+00 , -4.91288479652016e+00 ,  3.24197930773862e+00 ,  7.21486048527815e+00 , -4.06885606267348e+00 ,  4.49555323945452e+00 ,  7.26530353283818e+00 ).
+colvars:   Calculating gradients of colvar "fitting_group1".
+colvars:     Done calculating gradients of colvar "fitting_group1".
+colvars:   Done calculating colvar "fitting_group1".
+colvars:     Colvar component no. 1 within colvar "one" has value ( -3.36535507777281e-01 ,  5.34093077602620e-03 ,  9.41655630505937e-01 ).
+colvars:   Calculating gradients of colvar "one".
+colvars:     Calculating fit gradients.
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Calculating fit gradients.
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value ( -3.36535507777281e-01 ,  5.34093077602620e-03 ,  9.41655630505937e-01 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "group1"'s properties.
+colvars:   Colvar "group1" has value (  8.39621737393096e+00 ,  4.29824140035993e-02 , -7.52225103696128e-01 ,  6.99584360642709e+00 , -4.93200146641622e-01 , -6.60831582611319e-01 ,  6.25325647529797e+00 , -2.55585814979377e-01 ,  6.52111956786374e-01 ,  5.00854038034081e+00 , -2.08519575229910e-01 ,  6.56795766599812e-01 ).
+colvars:   Done calculating colvar "group1"'s properties.
+colvars:   Calculating colvar "group2"'s properties.
+colvars:   Colvar "group2" has value (  6.90495577782123e+00 , -2.69460751739895e-01 ,  1.79998969458102e+00 ,  6.17730488849261e+00 , -1.24583435557060e-01 ,  3.05440472690255e+00 ,  5.30648382345244e+00 ,  1.12358994478953e+00 ,  3.27975628594841e+00 ,  4.08709523252034e+00 ,  1.07095658701188e+00 ,  3.61691225696668e+00 ).
+colvars:   Done calculating colvar "group2"'s properties.
+colvars:   Calculating colvar "fitting_group1"'s properties.
+colvars:   Colvar "fitting_group1" has value (  8.39621737393096e+00 ,  4.29824140035993e-02 , -7.52225103696128e-01 ,  6.99584360642709e+00 , -4.93200146641622e-01 , -6.60831582611319e-01 ,  7.03961402811947e+00 , -2.01594139169677e+00 , -1.02262515973272e+00 ,  6.25325647529797e+00 , -2.55585814979377e-01 ,  6.52111956786374e-01 ,  5.00854038034081e+00 , -2.08519575229910e-01 ,  6.56795766599812e-01 ,  6.90495577782123e+00 , -2.69460751739895e-01 ,  1.79998969458102e+00 ,  6.17730488849261e+00 , -1.24583435557060e-01 ,  3.05440472690255e+00 ,  7.18263107927866e+00 , -3.19480089396305e-01 ,  4.30080092569281e+00 ,  5.30648382345244e+00 ,  1.12358994478953e+00 ,  3.27975628594841e+00 ,  4.08709523252034e+00 ,  1.07095658701188e+00 ,  3.61691225696668e+00 ,  5.87480764488488e+00 ,  2.32183686533172e+00 ,  2.96385254574563e+00 ,  5.22401915183515e+00 ,  3.59700477415841e+00 ,  2.88058327697453e+00 ,  6.33313570021503e+00 ,  4.61702980999795e+00 ,  2.46480956657247e+00 ,  3.89738406195389e+00 ,  3.71211858828403e+00 ,  2.02161720094553e+00 ,  2.91712114215221e+00 ,  4.11520025647612e+00 ,  2.55927386034751e+00 ,  3.82085296337469e+00 ,  3.24332233066367e+00 ,  7.80301686015539e-01 ,  2.66609770711206e+00 ,  3.18393431987549e+00 , -8.09705050535790e-02 ,  3.04894089721518e+00 ,  2.72636651203978e+00 , -1.59291354258671e+00 ,  1.63335360042310e+00 ,  2.15440665420680e+00 ,  5.80233789005463e-01 ,  4.29821162657453e-01 ,  2.44050687154264e+00 ,  5.61388262297594e-01 ,  1.97583268223827e+00 ,  1.00857712075152e+00 ,  1.05487950606214e+00 ,  1.13634384344120e+00 ,  1.23094447637546e-02 ,  1.68772205218768e+00 ,  2.01544944665330e+00 , -1.19309491346669e+00 ,  2.02278136537242e+00 ,  5.08048333153570e-01 ,  5.94101081614504e-01 ,  3.00574642221439e+00 , -6.78413165214166e-01 ,  3.80967459534790e-01 ,  3.18874502103966e+00 ,  1.28890110593016e+00 ,  1.31089100241892e+00 ,  3.82435214018651e+00 ,  8.22531842555876e-01 ,  1.89379420588718e+00 ,  5.07838514404901e+00 ,  2.06388948264212e+00 ,  2.58645856620776e+00 ,  5.62114756606659e+00 , -3.57123410136767e-01 ,  2.92054092805364e+00 ,  4.98576466907933e+00 , -1.17836558276957e+00 ,  3.02261104816295e+00 ,  5.90276840372370e+00 , -4.01302424179341e-01 ,  3.69849881712387e+00 ,  3.86545342166451e+00 , -1.46590890439991e+00 ,  4.59865695705450e+00 ,  3.53615846971960e+00 , -7.63233646113516e-01 ,  5.38072830628868e+00 ,  2.40731483544891e+00 , -2.71331069598888e+00 ,  3.89707509031229e+00 ,  2.93922305454171e+00 , -3.85425548868909e+00 ,  4.41458054455749e+00 ,  2.85996693260786e+00 , -2.56891242118530e+00 ,  2.61382706053113e+00 ,  2.50018071521494e+00 , -3.72280812663129e+00 ,  1.90195999542730e+00 ,  2.07499278897672e+00 , -3.40867725952187e+00 ,  7.99802561950416e-01 ,  1.00115557235893e+00 , -4.32545280821172e+00 ,  1.10899537342912e+00 ,  3.22039502470298e+00 , -5.53351177439246e+00 ,  9.30423737330286e-01 ,  3.34743812026931e+00 , -3.47526232399215e+00 ,  6.31186205193408e-01 ,  4.16470361442067e+00 , -3.76916231092019e+00 ,  1.03560723559009e-01 ,  5.47574864057925e+00 , -2.42579604390000e+00 , -4.19510894178595e-01 ,  6.13327314251220e+00 , -4.46410817799216e+00 ,  1.00718933605956e+00 ,  6.41670516158355e+00 , -5.32471542662051e+00 ,  5.95665490335250e-01 ,  7.18047316154811e+00 , -6.29683784304267e+00 ,  3.54743931376085e+00 ,  6.69752696916196e+00 , -6.91966222332481e+00 ,  4.30777465539821e+00 ,  7.41749594212074e+00 , -6.75473280268310e+00 ,  3.20844297878927e+00 ,  5.50482041882141e+00 , -4.08020191955437e+00 ,  2.29656035348140e+00 ,  6.47726737906147e+00 , -4.91288479652016e+00 ,  3.24197930773862e+00 ,  7.21486048527815e+00 , -4.06885606267348e+00 ,  4.49555323945452e+00 ,  7.26530353283818e+00 ).
+colvars:   Done calculating colvar "fitting_group1"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( 67.6692 , 6.76692 , 13.5338 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( 67.6692 , 6.76692 , 13.5338 ) to colvar "one".
+colvars: Adding total bias energy: 58.8527
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "group1".
+colvars:   Done updating colvar "group1".
+colvars:   Updating colvar "group2".
+colvars:   Done updating colvar "group2".
+colvars:   Updating colvar "fitting_group1".
+colvars:   Done updating colvar "fitting_group1".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( 67.6692 , 6.76692 , 13.5338 )
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( -5.23957 , -0.61745 , -1.72566 )
+colvars:   ( -4.49293 , -0.529463 , -1.47975 )
+colvars:   ( -4.49293 , -0.529463 , -1.47975 )
+colvars:   ( -5.98471 , -0.705261 , -1.97107 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.976464 , 0.208547 , 0.702628 )
+colvars:   ( 0.843878 , 0.286424 , 0.730489 )
+colvars:   ( 0.828394 , 0.278149 , 0.70976 )
+colvars:   ( 0.718751 , 0.288893 , 0.658711 )
+colvars:   ( 0.705622 , 0.216911 , 0.551429 )
+colvars:   ( 0.621792 , 0.373873 , 0.717791 )
+colvars:   ( 0.501603 , 0.390705 , 0.668811 )
+colvars:   ( 0.415703 , 0.497178 , 0.764213 )
+colvars:   ( 0.412007 , 0.342932 , 0.549009 )
+colvars:   ( 0.372617 , 0.298625 , 0.464159 )
+colvars:   ( 0.381335 , 0.348192 , 0.53784 )
+colvars:   ( 0.303514 , 0.302058 , 0.427375 )
+colvars:   ( 0.275379 , 0.332955 , 0.453133 )
+colvars:   ( 0.373359 , 0.19524 , 0.32185 )
+colvars:   ( 0.308203 , 0.148979 , 0.21882 )
+colvars:   ( 0.510051 , 0.153623 , 0.346523 )
+colvars:   ( 0.591012 , 0.0537111 , 0.257212 )
+colvars:   ( 0.73569 , 0.0292204 , 0.310332 )
+colvars:   ( 0.59869 , 0.0199359 , 0.215188 )
+colvars:   ( 0.581261 , -0.050369 , 0.107638 )
+colvars:   ( 0.620177 , 0.0723336 , 0.300452 )
+colvars:   ( 0.616569 , 0.0556627 , 0.275264 )
+colvars:   ( 0.655572 , 0.126024 , 0.395856 )
+colvars:   ( 0.477925 , 0.062113 , 0.20086 )
+colvars:   ( 0.469708 , 0.0018974 , 0.112776 )
+colvars:   ( 0.365002 , 0.134183 , 0.23252 )
+colvars:   ( 0.226453 , 0.144958 , 0.164145 )
+colvars:   ( 0.125227 , 0.238664 , 0.23271 )
+colvars:   ( 0.196432 , 0.0648636 , 0.0355108 )
+colvars:   ( 0.141045 , 0.0265233 , -0.050712 )
+colvars:   ( 0.235666 , 0.0359979 , 0.0192281 )
+colvars:   ( 0.221481 , -0.0429434 , -0.0982988 )
+colvars:   ( 0.262764 , -0.0478342 , -0.0802453 )
+colvars:   ( 0.304575 , -0.136638 , -0.177742 )
+colvars:   ( 0.255874 , -0.193739 , -0.285853 )
+colvars:   ( 0.431857 , -0.153888 , -0.125077 )
+colvars:   ( 0.517223 , -0.236204 , -0.187445 )
+colvars:   ( 0.662629 , -0.240319 , -0.105754 )
+colvars:   ( 0.462811 , -0.239746 , -0.225032 )
+colvars:   ( 0.468745 , -0.313423 , -0.323201 )
+colvars:   ( 0.407248 , -0.159229 , -0.147241 )
+colvars:   ( 0.345191 , -0.151094 , -0.173297 )
+colvars:   ( 0.3254 , -0.0564323 , -0.0544799 )
+colvars:   ( 0.208508 , -0.159371 , -0.266858 )
+colvars:   ( 0.180511 , -0.204213 , -0.3456 )
+colvars:   ( -0.0118988 , -0.208037 , -0.466498 )
+colvars:   ( -0.112719 , -0.226389 , -0.552422 )
+colvars:   ( 0.100734 , -0.263689 , -0.475662 )
+colvars:   ( 0.118867 , -0.115016 , -0.259477 )
+colvars:   ( -0.0132805 , -0.118606 , -0.343842 )
+colvars:   ( -0.111477 , -0.0305532 , -0.281262 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( 5.23957 , 0.61745 , 1.72566 )
+colvars:   ( 4.49293 , 0.529463 , 1.47975 )
+colvars:   ( 4.49293 , 0.529463 , 1.47975 )
+colvars:   ( 5.98471 , 0.705261 , 1.97107 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( -0.678413 , -0.0869414 , -0.434258 )
+colvars:   ( -0.607779 , -0.176034 , -0.404464 )
+colvars:   ( -0.557584 , -0.152389 , -0.342737 )
+colvars:   ( -0.560265 , -0.206199 , -0.370541 )
+colvars:   ( -0.549849 , -0.143384 , -0.330724 )
+colvars:   ( -0.528996 , -0.305131 , -0.385097 )
+colvars:   ( -0.488229 , -0.349007 , -0.364383 )
+colvars:   ( -0.460755 , -0.464191 , -0.390352 )
+colvars:   ( -0.419812 , -0.311635 , -0.277848 )
+colvars:   ( -0.412554 , -0.284915 , -0.258055 )
+colvars:   ( -0.369014 , -0.305605 , -0.223727 )
+colvars:   ( -0.303915 , -0.266524 , -0.139746 )
+colvars:   ( -0.253974 , -0.282433 , -0.0967209 )
+colvars:   ( -0.328079 , -0.155876 , -0.112548 )
+colvars:   ( -0.292658 , -0.124978 , -0.0623596 )
+colvars:   ( -0.39138 , -0.093784 , -0.147528 )
+colvars:   ( -0.423414 , 0.0116438 , -0.130714 )
+colvars:   ( -0.483183 , 0.063394 , -0.166949 )
+colvars:   ( -0.461013 , 0.027554 , -0.161271 )
+colvars:   ( -0.448569 , 0.0881091 , -0.12046 )
+colvars:   ( -0.505985 , -0.0302053 , -0.233634 )
+colvars:   ( -0.53953 , -0.0319706 , -0.26834 )
+colvars:   ( -0.591494 , -0.101766 , -0.353379 )
+colvars:   ( -0.478396 , -0.0648645 , -0.221932 )
+colvars:   ( -0.48456 , -0.0178852 , -0.206247 )
+colvars:   ( -0.416114 , -0.144846 , -0.196325 )
+colvars:   ( -0.349574 , -0.179088 , -0.145085 )
+colvars:   ( -0.292765 , -0.275947 , -0.132877 )
+colvars:   ( -0.306861 , -0.101333 , -0.0656787 )
+colvars:   ( -0.289925 , -0.0818295 , -0.0394757 )
+colvars:   ( -0.29009 , -0.0529923 , -0.0261937 )
+colvars:   ( -0.254247 , 0.0269071 , 0.0472739 )
+colvars:   ( -0.236212 , 0.0555298 , 0.0788397 )
+colvars:   ( -0.303491 , 0.120004 , 0.0409534 )
+colvars:   ( -0.273799 , 0.164352 , 0.0916275 )
+colvars:   ( -0.380763 , 0.150705 , -0.022778 )
+colvars:   ( -0.434854 , 0.232517 , -0.0392581 )
+colvars:   ( -0.515198 , 0.257423 , -0.108795 )
+colvars:   ( -0.442378 , 0.210849 , -0.0569636 )
+colvars:   ( -0.447228 , 0.275828 , -0.0315567 )
+colvars:   ( -0.442866 , 0.117928 , -0.100792 )
+colvars:   ( -0.445448 , 0.0851888 , -0.11867 )
+colvars:   ( -0.465238 , -0.0147308 , -0.185259 )
+colvars:   ( -0.370074 , 0.0723941 , -0.0485041 )
+colvars:   ( -0.371339 , 0.100255 , -0.0367886 )
+colvars:   ( -0.195894 , 0.106385 , 0.143282 )
+colvars:   ( -0.140075 , 0.10782 , 0.200332 )
+colvars:   ( -0.230063 , 0.184389 , 0.145148 )
+colvars:   ( -0.30215 , 0.0284824 , -0.000376771 )
+colvars:   ( -0.227069 , 0.0132196 , 0.0683424 )
+colvars:   ( -0.167032 , -0.0760299 , 0.0873589 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 4.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: colvarmodule::end_of_step(), step = 4.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "group1".
+colvars:   End of step for colvar "group2".
+colvars:   End of step for colvar "fitting_group1".
+colvars: ----------------------------------------------------------------------
+colvars: Step 4, atoms_new_colvar_forces = { ( -4.94151873108853e+00 , -4.95844394742801e-01 , -1.45728843242111e+00 ), ( -4.25683152929605e+00 , -4.19073570429103e-01 , -1.15372614016457e+00 ), ( -4.33444438845863e+00 , -4.46769799211681e-01 , -1.19158111943272e+00 ), ( -5.82894022039823e+00 , -6.31733357552042e-01 , -1.75036623073903e+00 ), (  2.70809952346392e-01 ,  1.25759659929497e-01 ,  3.67022957097078e-01 ), (  5.33236665680773e+00 ,  6.86192275166386e-01 ,  2.05835151414738e+00 ), (  4.50630396391752e+00 ,  5.71161364447410e-01 ,  1.78417888002817e+00 ), ( -4.50521064735852e-02 ,  3.29873596199127e-02 ,  3.73861120665321e-01 ), (  4.48512499842786e+00 ,  5.60760529967644e-01 ,  1.75091180485056e+00 ), (  5.94477590622766e+00 ,  7.18969977626746e-01 ,  2.17717508972119e+00 ), (  1.23204279884955e-02 ,  4.25864921143228e-02 ,  3.14113516873341e-01 ), ( -4.01260714282592e-04 ,  3.55331586591927e-02 ,  2.87629810528536e-01 ), (  2.14052148191664e-02 ,  5.05221201997225e-02 ,  3.56411931734833e-01 ), (  4.52804785364694e-02 ,  3.93641970626369e-02 ,  2.09302312339995e-01 ), (  1.55455475389473e-02 ,  2.40011187840913e-02 ,  1.56460619817514e-01 ), (  1.18670986750850e-01 ,  5.98391688943326e-02 ,  1.98995041694911e-01 ), (  1.67598272749677e-01 ,  6.53548826711292e-02 ,  1.26498155048923e-01 ), (  2.52507784367427e-01 ,  9.26144883813088e-02 ,  1.43382693002266e-01 ), (  1.37676970832130e-01 ,  4.74898849057159e-02 ,  5.39174198038382e-02 ), (  1.32692507809491e-01 ,  3.77400726622781e-02 , -1.28220381118743e-02 ), (  1.14192795160641e-01 ,  4.21283427876479e-02 ,  6.68180303148438e-02 ), (  7.70387094492635e-02 ,  2.36920825383860e-02 ,  6.92370981846402e-03 ), (  6.40779472015232e-02 ,  2.42574612242072e-02 ,  4.24770456540305e-02 ), ( -4.71146217026763e-04 , -2.75151840879517e-03 , -2.10717675375920e-02 ), ( -1.48516349236037e-02 , -1.59877827070383e-02 , -9.34708518249164e-02 ), ( -5.11122474941834e-02 , -1.06629392444262e-02 ,  3.61954208352342e-02 ), ( -1.23120670979236e-01 , -3.41297369124331e-02 ,  1.90607158308125e-02 ), ( -1.67537703748154e-01 , -3.72829997464116e-02 ,  9.98321014309942e-02 ), ( -1.10428572677273e-01 , -3.64698190250280e-02 , -3.01679323445352e-02 ), ( -1.48880060390512e-01 , -5.53061782201492e-02 , -9.01877507098243e-02 ), ( -5.44240578645827e-02 , -1.69944092753382e-02 , -6.96561227952253e-03 ), ( -3.27662421073514e-02 , -1.60363396419879e-02 , -5.10248197226018e-02 ), (  2.65517574135329e-02 ,  7.69557423923618e-03 , -1.40564014935160e-03 ), (  1.08386285815548e-03 , -1.66338922359559e-02 , -1.36788746907841e-01 ), ( -1.79250392762637e-02 , -2.93873777960727e-02 , -1.94225368128489e-01 ), (  5.10944014416220e-02 , -3.18275430613568e-03 , -1.47855432047221e-01 ), (  8.23681479943154e-02 , -3.68667686980284e-03 , -2.26703340912932e-01 ), (  1.47430866801357e-01 ,  1.71041949493687e-02 , -2.14548450271599e-01 ), (  2.04328717296331e-02 , -2.88975256565817e-02 , -2.81995614928140e-01 ), (  2.15167314441352e-02 , -3.75951838175833e-02 , -3.54757322940780e-01 ), ( -3.56173143482683e-02 , -4.13007796309533e-02 , -2.48032804522046e-01 ), ( -1.00256939903858e-01 , -6.59054030137752e-02 , -2.91967548149587e-01 ), ( -1.39837578616564e-01 , -7.11631415690601e-02 , -2.39739292495174e-01 ), ( -1.61565496181255e-01 , -8.69767375581534e-02 , -3.15362153547064e-01 ), ( -1.90828449787856e-01 , -1.03958146781982e-01 , -3.82388631261111e-01 ), ( -2.07792752897369e-01 , -1.01651827484115e-01 , -3.23216587535757e-01 ), ( -2.52793961676474e-01 , -1.18568799618888e-01 , -3.52089570352585e-01 ), ( -1.29328698069343e-01 , -7.92999657404734e-02 , -3.30513670981765e-01 ), ( -1.83283431592216e-01 , -8.65335336324582e-02 , -2.59854154010991e-01 ), ( -2.40349070486967e-01 , -1.05386727914137e-01 , -2.75499254537413e-01 ), ( -2.78508454946323e-01 , -1.06583088087811e-01 , -1.93903612270080e-01 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 4, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 4, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: getnumatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: Executing script function "cv_getnumatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: getnumactiveatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: Executing script function "cv_getnumactiveatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: getnumactiveatomgroups
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: Executing script function "cv_getnumactiveatomgroups"
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 5
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 5, atoms_ids[size = 51] = { 0, 3, 9, 10, 5, 11, 13, 15, 19, 20, 21, 23, 25, 29, 30, 31, 33, 35, 39, 40, 41, 43, 45, 49, 50, 51, 53, 55, 59, 60, 61, 63, 65, 69, 70, 71, 73, 75, 79, 80, 81, 83, 85, 89, 90, 91, 92, 93, 96, 98, 100 }
+colvars: Step 5, atoms_refcount[size = 51] = { 5, 5, 5, 5, 3, 5, 5, 3, 5, 5, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3 }
+colvars: Step 5, atoms_masses[size = 51] = { 14.007, 12.011, 12.011, 15.999, 12.011, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011, 12.011 }
+colvars: Step 5, atoms_charges[size = 51] = { -0.62, -0.1, 0.51, -0.51, -0.27, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, 0.07, -0.27 }
+colvars: Step 5, atoms_positions[size = 51] = { (  8.38812555635156e+00 ,  4.32705508836218e-02 , -7.54716113397584e-01 ), (  6.99388060283788e+00 , -4.98830753972824e-01 , -6.55447578824873e-01 ), (  6.25540296936181e+00 , -2.59151141423199e-01 ,  6.59027986625355e-01 ), (  5.00226628693023e+00 , -2.07796280221137e-01 ,  6.62267249707252e-01 ), (  7.04065873224138e+00 , -2.01833296981288e+00 , -1.01693732833577e+00 ), (  6.90408665234348e+00 , -2.69605719769045e-01 ,  1.80748769966000e+00 ), (  6.17702149943405e+00 , -1.22426392234786e-01 ,  3.06349309525987e+00 ), (  7.17538034267917e+00 , -3.21242762016170e-01 ,  4.29855168076096e+00 ), (  5.30568505228566e+00 ,  1.11991445264153e+00 ,  3.28564058909634e+00 ), (  4.08856559252705e+00 ,  1.06803054001519e+00 ,  3.62080305003688e+00 ), (  5.87539806276546e+00 ,  2.31240985061275e+00 ,  2.97014834098906e+00 ), (  5.22045541044482e+00 ,  3.59634000902379e+00 ,  2.88135009450921e+00 ), (  6.33556840963606e+00 ,  4.60687122456596e+00 ,  2.46154267623522e+00 ), (  3.89733976249443e+00 ,  3.71958370766481e+00 ,  2.02069126404248e+00 ), (  2.90986850355711e+00 ,  4.11525694547682e+00 ,  2.55392862424380e+00 ), (  3.82402284814097e+00 ,  3.24274713169095e+00 ,  7.77218893145038e-01 ), (  2.66883306741140e+00 ,  3.17373864836739e+00 , -8.63413721619713e-02 ), (  3.04772299627009e+00 ,  2.72379039269836e+00 , -1.59629179777349e+00 ), (  1.62300540102769e+00 ,  2.15239416279852e+00 ,  5.82564492602534e-01 ), (  4.32825535551040e-01 ,  2.44780015548533e+00 ,  5.56964034822003e-01 ), (  1.97246218522001e+00 ,  1.01153306857404e+00 ,  1.05347641473001e+00 ), (  1.14378372746903e+00 ,  1.32534609583773e-02 ,  1.68846439706830e+00 ), (  2.01515655210737e+00 , -1.18697389770786e+00 ,  2.02187581765090e+00 ), (  5.13510127632644e-01 ,  5.99454044877085e-01 ,  2.99941462155069e+00 ), ( -6.75609219672412e-01 ,  3.76332979525036e-01 ,  3.18545149481743e+00 ), (  1.29542103087650e+00 ,  1.31432316768908e+00 ,  3.82604811682509e+00 ), (  8.29530569093443e-01 ,  1.90017975542296e+00 ,  5.07401910024172e+00 ), (  2.05855836566831e+00 ,  2.58942481763467e+00 ,  5.62179715274072e+00 ), ( -3.58863638717831e-01 ,  2.92014509118021e+00 ,  4.98512619418679e+00 ), ( -1.17613148004942e+00 ,  3.02607864337171e+00 ,  5.90402719946517e+00 ), ( -4.08863122404988e-01 ,  3.69412576843576e+00 ,  3.86107585574595e+00 ), ( -1.46993194559316e+00 ,  4.59050309281920e+00 ,  3.53747996998097e+00 ), ( -7.59060233310232e-01 ,  5.38308614886267e+00 ,  2.40952223666742e+00 ), ( -2.71897816745416e+00 ,  3.89602862252007e+00 ,  2.93626096222774e+00 ), ( -3.85356112454900e+00 ,  4.42028273573898e+00 ,  2.85514318192395e+00 ), ( -2.57516756309611e+00 ,  2.61161657288815e+00 ,  2.49527550724508e+00 ), ( -3.71923167479111e+00 ,  1.90738885494446e+00 ,  2.07103256252133e+00 ), ( -3.41086011185269e+00 ,  8.05653207893339e-01 ,  9.93701643727931e-01 ), ( -4.31702988150970e+00 ,  1.10221101723040e+00 ,  3.22563146928878e+00 ), ( -5.53582719469801e+00 ,  9.23269046977417e-01 ,  3.34543241383312e+00 ), ( -3.46995162329921e+00 ,  6.33934339046132e-01 ,  4.15752819281306e+00 ), ( -3.77419638808229e+00 ,  1.00547898851902e-01 ,  5.47894501126548e+00 ), ( -2.41708935603261e+00 , -4.09548047162091e-01 ,  6.13751734042486e+00 ), ( -4.46670493814301e+00 ,  1.00204671894782e+00 ,  6.41688790074973e+00 ), ( -5.32379297742663e+00 ,  5.98704129809046e-01 ,  7.18236872886878e+00 ), ( -6.29750134152972e+00 ,  3.54903094952594e+00 ,  6.69964903296575e+00 ), ( -6.91624712767947e+00 ,  4.30428715900772e+00 ,  7.41754976068118e+00 ), ( -6.75004367444995e+00 ,  3.20870713576147e+00 ,  5.50822758656231e+00 ), ( -4.08349872089577e+00 ,  2.29945633007041e+00 ,  6.47978428488058e+00 ), ( -4.91013406314155e+00 ,  3.23789768567445e+00 ,  7.21413013421060e+00 ), ( -4.07392760517108e+00 ,  4.50301612731662e+00 ,  7.26796286445452e+00 ) }
+colvars: Step 5, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 5, atom_groups_ids[size = 0] = 
+colvars: Step 5, atom_groups_refcount[size = 0] = 
+colvars: Step 5, atom_groups_masses[size = 0] = 
+colvars: Step 5, atom_groups_charges[size = 0] = 
+colvars: Step 5, atom_groups_coms[size = 0] = 
+colvars: Step 5, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 5, volmaps_ids[size = 0] = 
+colvars: Step 5, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 5
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   [1/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = group1, cvc = 0
+colvars:   [2/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = group2, cvc = 0
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar "group2", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   [3/4]: calc_colvars_items_smp(), first = 3, last = 3, cv = fitting_group1, cvc = 0
+colvars:   Calculating colvar "group1", components 0 through 1.
+colvars:     Colvar component no. 1 within colvar "group2" has value (  6.90408665234348e+00 , -2.69605719769045e-01 ,  1.80748769966000e+00 ,  6.17702149943405e+00 , -1.22426392234786e-01 ,  3.06349309525987e+00 ,  5.30568505228566e+00 ,  1.11991445264153e+00 ,  3.28564058909634e+00 ,  4.08856559252705e+00 ,  1.06803054001519e+00 ,  3.62080305003688e+00 ).
+colvars:   Calculating gradients of colvar "group2".
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar "fitting_group1", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:     Colvar component no. 1 within colvar "one" has value ( -3.35094576448585e-01 ,  5.03425973663854e-03 ,  9.42171046606532e-01 ).
+colvars:   Calculating gradients of colvar "one".
+colvars:     Calculating fit gradients.
+colvars:     Colvar component no. 1 within colvar "group1" has value (  8.38812555635156e+00 ,  4.32705508836218e-02 , -7.54716113397584e-01 ,  6.99388060283788e+00 , -4.98830753972824e-01 , -6.55447578824873e-01 ,  6.25540296936181e+00 , -2.59151141423199e-01 ,  6.59027986625355e-01 ,  5.00226628693023e+00 , -2.07796280221137e-01 ,  6.62267249707252e-01 ).
+colvars:   Calculating gradients of colvar "group1".
+colvars:     Done calculating gradients of colvar "group1".
+colvars:   Done calculating colvar "group1".
+colvars:     Done calculating gradients of colvar "group2".
+colvars:   Done calculating colvar "group2".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Colvar component no. 1 within colvar "fitting_group1" has value (  8.38812555635156e+00 ,  4.32705508836218e-02 , -7.54716113397584e-01 ,  6.99388060283788e+00 , -4.98830753972824e-01 , -6.55447578824873e-01 ,  7.04065873224138e+00 , -2.01833296981288e+00 , -1.01693732833577e+00 ,  6.25540296936181e+00 , -2.59151141423199e-01 ,  6.59027986625355e-01 ,  5.00226628693023e+00 , -2.07796280221137e-01 ,  6.62267249707252e-01 ,  6.90408665234348e+00 , -2.69605719769045e-01 ,  1.80748769966000e+00 ,  6.17702149943405e+00 , -1.22426392234786e-01 ,  3.06349309525987e+00 ,  7.17538034267917e+00 , -3.21242762016170e-01 ,  4.29855168076096e+00 ,  5.30568505228566e+00 ,  1.11991445264153e+00 ,  3.28564058909634e+00 ,  4.08856559252705e+00 ,  1.06803054001519e+00 ,  3.62080305003688e+00 ,  5.87539806276546e+00 ,  2.31240985061275e+00 ,  2.97014834098906e+00 ,  5.22045541044482e+00 ,  3.59634000902379e+00 ,  2.88135009450921e+00 ,  6.33556840963606e+00 ,  4.60687122456596e+00 ,  2.46154267623522e+00 ,  3.89733976249443e+00 ,  3.71958370766481e+00 ,  2.02069126404248e+00 ,  2.90986850355711e+00 ,  4.11525694547682e+00 ,  2.55392862424380e+00 ,  3.82402284814097e+00 ,  3.24274713169095e+00 ,  7.77218893145038e-01 ,  2.66883306741140e+00 ,  3.17373864836739e+00 , -8.63413721619713e-02 ,  3.04772299627009e+00 ,  2.72379039269836e+00 , -1.59629179777349e+00 ,  1.62300540102769e+00 ,  2.15239416279852e+00 ,  5.82564492602534e-01 ,  4.32825535551040e-01 ,  2.44780015548533e+00 ,  5.56964034822003e-01 ,  1.97246218522001e+00 ,  1.01153306857404e+00 ,  1.05347641473001e+00 ,  1.14378372746903e+00 ,  1.32534609583773e-02 ,  1.68846439706830e+00 ,  2.01515655210737e+00 , -1.18697389770786e+00 ,  2.02187581765090e+00 ,  5.13510127632644e-01 ,  5.99454044877085e-01 ,  2.99941462155069e+00 , -6.75609219672412e-01 ,  3.76332979525036e-01 ,  3.18545149481743e+00 ,  1.29542103087650e+00 ,  1.31432316768908e+00 ,  3.82604811682509e+00 ,  8.29530569093443e-01 ,  1.90017975542296e+00 ,  5.07401910024172e+00 ,  2.05855836566831e+00 ,  2.58942481763467e+00 ,  5.62179715274072e+00 , -3.58863638717831e-01 ,  2.92014509118021e+00 ,  4.98512619418679e+00 , -1.17613148004942e+00 ,  3.02607864337171e+00 ,  5.90402719946517e+00 , -4.08863122404988e-01 ,  3.69412576843576e+00 ,  3.86107585574595e+00 , -1.46993194559316e+00 ,  4.59050309281920e+00 ,  3.53747996998097e+00 , -7.59060233310232e-01 ,  5.38308614886267e+00 ,  2.40952223666742e+00 , -2.71897816745416e+00 ,  3.89602862252007e+00 ,  2.93626096222774e+00 , -3.85356112454900e+00 ,  4.42028273573898e+00 ,  2.85514318192395e+00 , -2.57516756309611e+00 ,  2.61161657288815e+00 ,  2.49527550724508e+00 , -3.71923167479111e+00 ,  1.90738885494446e+00 ,  2.07103256252133e+00 , -3.41086011185269e+00 ,  8.05653207893339e-01 ,  9.93701643727931e-01 , -4.31702988150970e+00 ,  1.10221101723040e+00 ,  3.22563146928878e+00 , -5.53582719469801e+00 ,  9.23269046977417e-01 ,  3.34543241383312e+00 , -3.46995162329921e+00 ,  6.33934339046132e-01 ,  4.15752819281306e+00 , -3.77419638808229e+00 ,  1.00547898851902e-01 ,  5.47894501126548e+00 , -2.41708935603261e+00 , -4.09548047162091e-01 ,  6.13751734042486e+00 , -4.46670493814301e+00 ,  1.00204671894782e+00 ,  6.41688790074973e+00 , -5.32379297742663e+00 ,  5.98704129809046e-01 ,  7.18236872886878e+00 , -6.29750134152972e+00 ,  3.54903094952594e+00 ,  6.69964903296575e+00 , -6.91624712767947e+00 ,  4.30428715900772e+00 ,  7.41754976068118e+00 , -6.75004367444995e+00 ,  3.20870713576147e+00 ,  5.50822758656231e+00 , -4.08349872089577e+00 ,  2.29945633007041e+00 ,  6.47978428488058e+00 , -4.91013406314155e+00 ,  3.23789768567445e+00 ,  7.21413013421060e+00 , -4.07392760517108e+00 ,  4.50301612731662e+00 ,  7.26796286445452e+00 ).
+colvars:     ( 0 , 0 , 0 )
+colvars:   Calculating gradients of colvar "fitting_group1".
+colvars:     Done calculating gradients of colvar "fitting_group1".
+colvars:   Done calculating colvar "fitting_group1".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Calculating fit gradients.
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value ( -3.35094576448585e-01 ,  5.03425973663854e-03 ,  9.42171046606532e-01 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "group1"'s properties.
+colvars:   Colvar "group1" has value (  8.38812555635156e+00 ,  4.32705508836218e-02 , -7.54716113397584e-01 ,  6.99388060283788e+00 , -4.98830753972824e-01 , -6.55447578824873e-01 ,  6.25540296936181e+00 , -2.59151141423199e-01 ,  6.59027986625355e-01 ,  5.00226628693023e+00 , -2.07796280221137e-01 ,  6.62267249707252e-01 ).
+colvars:   Done calculating colvar "group1"'s properties.
+colvars:   Calculating colvar "group2"'s properties.
+colvars:   Colvar "group2" has value (  6.90408665234348e+00 , -2.69605719769045e-01 ,  1.80748769966000e+00 ,  6.17702149943405e+00 , -1.22426392234786e-01 ,  3.06349309525987e+00 ,  5.30568505228566e+00 ,  1.11991445264153e+00 ,  3.28564058909634e+00 ,  4.08856559252705e+00 ,  1.06803054001519e+00 ,  3.62080305003688e+00 ).
+colvars:   Done calculating colvar "group2"'s properties.
+colvars:   Calculating colvar "fitting_group1"'s properties.
+colvars:   Colvar "fitting_group1" has value (  8.38812555635156e+00 ,  4.32705508836218e-02 , -7.54716113397584e-01 ,  6.99388060283788e+00 , -4.98830753972824e-01 , -6.55447578824873e-01 ,  7.04065873224138e+00 , -2.01833296981288e+00 , -1.01693732833577e+00 ,  6.25540296936181e+00 , -2.59151141423199e-01 ,  6.59027986625355e-01 ,  5.00226628693023e+00 , -2.07796280221137e-01 ,  6.62267249707252e-01 ,  6.90408665234348e+00 , -2.69605719769045e-01 ,  1.80748769966000e+00 ,  6.17702149943405e+00 , -1.22426392234786e-01 ,  3.06349309525987e+00 ,  7.17538034267917e+00 , -3.21242762016170e-01 ,  4.29855168076096e+00 ,  5.30568505228566e+00 ,  1.11991445264153e+00 ,  3.28564058909634e+00 ,  4.08856559252705e+00 ,  1.06803054001519e+00 ,  3.62080305003688e+00 ,  5.87539806276546e+00 ,  2.31240985061275e+00 ,  2.97014834098906e+00 ,  5.22045541044482e+00 ,  3.59634000902379e+00 ,  2.88135009450921e+00 ,  6.33556840963606e+00 ,  4.60687122456596e+00 ,  2.46154267623522e+00 ,  3.89733976249443e+00 ,  3.71958370766481e+00 ,  2.02069126404248e+00 ,  2.90986850355711e+00 ,  4.11525694547682e+00 ,  2.55392862424380e+00 ,  3.82402284814097e+00 ,  3.24274713169095e+00 ,  7.77218893145038e-01 ,  2.66883306741140e+00 ,  3.17373864836739e+00 , -8.63413721619713e-02 ,  3.04772299627009e+00 ,  2.72379039269836e+00 , -1.59629179777349e+00 ,  1.62300540102769e+00 ,  2.15239416279852e+00 ,  5.82564492602534e-01 ,  4.32825535551040e-01 ,  2.44780015548533e+00 ,  5.56964034822003e-01 ,  1.97246218522001e+00 ,  1.01153306857404e+00 ,  1.05347641473001e+00 ,  1.14378372746903e+00 ,  1.32534609583773e-02 ,  1.68846439706830e+00 ,  2.01515655210737e+00 , -1.18697389770786e+00 ,  2.02187581765090e+00 ,  5.13510127632644e-01 ,  5.99454044877085e-01 ,  2.99941462155069e+00 , -6.75609219672412e-01 ,  3.76332979525036e-01 ,  3.18545149481743e+00 ,  1.29542103087650e+00 ,  1.31432316768908e+00 ,  3.82604811682509e+00 ,  8.29530569093443e-01 ,  1.90017975542296e+00 ,  5.07401910024172e+00 ,  2.05855836566831e+00 ,  2.58942481763467e+00 ,  5.62179715274072e+00 , -3.58863638717831e-01 ,  2.92014509118021e+00 ,  4.98512619418679e+00 , -1.17613148004942e+00 ,  3.02607864337171e+00 ,  5.90402719946517e+00 , -4.08863122404988e-01 ,  3.69412576843576e+00 ,  3.86107585574595e+00 , -1.46993194559316e+00 ,  4.59050309281920e+00 ,  3.53747996998097e+00 , -7.59060233310232e-01 ,  5.38308614886267e+00 ,  2.40952223666742e+00 , -2.71897816745416e+00 ,  3.89602862252007e+00 ,  2.93626096222774e+00 , -3.85356112454900e+00 ,  4.42028273573898e+00 ,  2.85514318192395e+00 , -2.57516756309611e+00 ,  2.61161657288815e+00 ,  2.49527550724508e+00 , -3.71923167479111e+00 ,  1.90738885494446e+00 ,  2.07103256252133e+00 , -3.41086011185269e+00 ,  8.05653207893339e-01 ,  9.93701643727931e-01 , -4.31702988150970e+00 ,  1.10221101723040e+00 ,  3.22563146928878e+00 , -5.53582719469801e+00 ,  9.23269046977417e-01 ,  3.34543241383312e+00 , -3.46995162329921e+00 ,  6.33934339046132e-01 ,  4.15752819281306e+00 , -3.77419638808229e+00 ,  1.00547898851902e-01 ,  5.47894501126548e+00 , -2.41708935603261e+00 , -4.09548047162091e-01 ,  6.13751734042486e+00 , -4.46670493814301e+00 ,  1.00204671894782e+00 ,  6.41688790074973e+00 , -5.32379297742663e+00 ,  5.98704129809046e-01 ,  7.18236872886878e+00 , -6.29750134152972e+00 ,  3.54903094952594e+00 ,  6.69964903296575e+00 , -6.91624712767947e+00 ,  4.30428715900772e+00 ,  7.41754976068118e+00 , -6.75004367444995e+00 ,  3.20870713576147e+00 ,  5.50822758656231e+00 , -4.08349872089577e+00 ,  2.29945633007041e+00 ,  6.47978428488058e+00 , -4.91013406314155e+00 ,  3.23789768567445e+00 ,  7.21413013421060e+00 , -4.07392760517108e+00 ,  4.50301612731662e+00 ,  7.26796286445452e+00 ).
+colvars:   Done calculating colvar "fitting_group1"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( 67.5957 , 6.75957 , 13.5191 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( 67.5957 , 6.75957 , 13.5191 ) to colvar "one".
+colvars: Adding total bias energy: 58.7504
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "group1".
+colvars:   Done updating colvar "group1".
+colvars:   Updating colvar "group2".
+colvars:   Done updating colvar "group2".
+colvars:   Updating colvar "fitting_group1".
+colvars:   Done updating colvar "fitting_group1".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( 67.5957 , 6.75957 , 13.5191 )
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( -5.23542 , -0.614906 , -1.71618 )
+colvars:   ( -4.48937 , -0.527282 , -1.47163 )
+colvars:   ( -4.48937 , -0.527282 , -1.47163 )
+colvars:   ( -5.97997 , -0.702355 , -1.96025 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.974477 , 0.208456 , 0.700053 )
+colvars:   ( 0.842247 , 0.286172 , 0.727769 )
+colvars:   ( 0.826692 , 0.277938 , 0.707092 )
+colvars:   ( 0.717514 , 0.288561 , 0.656212 )
+colvars:   ( 0.704417 , 0.216666 , 0.549309 )
+colvars:   ( 0.620868 , 0.373372 , 0.715055 )
+colvars:   ( 0.501069 , 0.390104 , 0.666218 )
+colvars:   ( 0.415445 , 0.496388 , 0.761257 )
+colvars:   ( 0.411666 , 0.342367 , 0.546806 )
+colvars:   ( 0.372425 , 0.298083 , 0.462251 )
+colvars:   ( 0.380984 , 0.347635 , 0.535653 )
+colvars:   ( 0.303316 , 0.301542 , 0.425547 )
+colvars:   ( 0.275161 , 0.332419 , 0.451189 )
+colvars:   ( 0.372944 , 0.194902 , 0.320418 )
+colvars:   ( 0.307968 , 0.148668 , 0.217734 )
+colvars:   ( 0.50924 , 0.153411 , 0.345046 )
+colvars:   ( 0.589957 , 0.0536714 , 0.256079 )
+colvars:   ( 0.734195 , 0.0292958 , 0.309051 )
+colvars:   ( 0.597707 , 0.019912 , 0.214221 )
+colvars:   ( 0.580324 , -0.0503113 , 0.107049 )
+colvars:   ( 0.619223 , 0.0722252 , 0.2992 )
+colvars:   ( 0.615722 , 0.0555417 , 0.274116 )
+colvars:   ( 0.654697 , 0.125806 , 0.394302 )
+colvars:   ( 0.477491 , 0.0619063 , 0.199936 )
+colvars:   ( 0.46933 , 0.00175207 , 0.112168 )
+colvars:   ( 0.364865 , 0.133835 , 0.231442 )
+colvars:   ( 0.226714 , 0.144524 , 0.163267 )
+colvars:   ( 0.125749 , 0.238068 , 0.23155 )
+colvars:   ( 0.19671 , 0.0645378 , 0.0350719 )
+colvars:   ( 0.141511 , 0.0262074 , -0.0508564 )
+colvars:   ( 0.235737 , 0.0357602 , 0.018846 )
+colvars:   ( 0.22152 , -0.0430649 , -0.0982764 )
+colvars:   ( 0.262582 , -0.0478942 , -0.0802893 )
+colvars:   ( 0.304408 , -0.136607 , -0.177405 )
+colvars:   ( 0.255835 , -0.193658 , -0.285147 )
+colvars:   ( 0.431369 , -0.153783 , -0.124881 )
+colvars:   ( 0.516531 , -0.235964 , -0.186992 )
+colvars:   ( 0.661548 , -0.240008 , -0.105542 )
+colvars:   ( 0.462368 , -0.239561 , -0.224449 )
+colvars:   ( 0.468296 , -0.313145 , -0.322263 )
+colvars:   ( 0.407032 , -0.159197 , -0.146943 )
+colvars:   ( 0.34524 , -0.151134 , -0.172914 )
+colvars:   ( 0.325577 , -0.0566256 , -0.0545162 )
+colvars:   ( 0.208925 , -0.159463 , -0.266188 )
+colvars:   ( 0.181052 , -0.204277 , -0.344651 )
+colvars:   ( -0.0110289 , -0.208124 , -0.465212 )
+colvars:   ( -0.111578 , -0.2265 , -0.550864 )
+colvars:   ( 0.101231 , -0.26363 , -0.474315 )
+colvars:   ( 0.119471 , -0.115188 , -0.258873 )
+colvars:   ( -0.0123278 , -0.118833 , -0.342983 )
+colvars:   ( -0.110283 , -0.0309296 , -0.280664 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( 5.23542 , 0.614906 , 1.71618 )
+colvars:   ( 4.48937 , 0.527282 , 1.47163 )
+colvars:   ( 4.48937 , 0.527282 , 1.47163 )
+colvars:   ( 5.97997 , 0.702355 , 1.96025 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( -0.676743 , -0.0868383 , -0.432001 )
+colvars:   ( -0.606398 , -0.175823 , -0.402048 )
+colvars:   ( -0.556095 , -0.152189 , -0.340329 )
+colvars:   ( -0.559222 , -0.205937 , -0.368308 )
+colvars:   ( -0.548823 , -0.143174 , -0.328821 )
+colvars:   ( -0.528234 , -0.304763 , -0.382648 )
+colvars:   ( -0.487808 , -0.348577 , -0.362053 )
+colvars:   ( -0.460583 , -0.463644 , -0.387694 )
+colvars:   ( -0.419516 , -0.311215 , -0.275827 )
+colvars:   ( -0.412391 , -0.284513 , -0.256299 )
+colvars:   ( -0.368669 , -0.305178 , -0.221684 )
+colvars:   ( -0.303659 , -0.266111 , -0.137985 )
+colvars:   ( -0.253661 , -0.281993 , -0.0948231 )
+colvars:   ( -0.327626 , -0.155573 , -0.111145 )
+colvars:   ( -0.292344 , -0.124687 , -0.0612491 )
+colvars:   ( -0.390597 , -0.0935645 , -0.146109 )
+colvars:   ( -0.422416 , 0.0117541 , -0.12961 )
+colvars:   ( -0.481811 , 0.0634295 , -0.165733 )
+colvars:   ( -0.460111 , 0.027643 , -0.160343 )
+colvars:   ( -0.447695 , 0.0881492 , -0.119861 )
+colvars:   ( -0.50515 , -0.0300757 , -0.232485 )
+colvars:   ( -0.538824 , -0.0318446 , -0.267311 )
+colvars:   ( -0.590808 , -0.101593 , -0.352023 )
+colvars:   ( -0.478035 , -0.0646808 , -0.22108 )
+colvars:   ( -0.484252 , -0.0177428 , -0.205684 )
+colvars:   ( -0.415992 , -0.144566 , -0.19531 )
+colvars:   ( -0.349778 , -0.178748 , -0.144221 )
+colvars:   ( -0.293181 , -0.275499 , -0.131738 )
+colvars:   ( -0.307041 , -0.101051 , -0.0651772 )
+colvars:   ( -0.290268 , -0.0815542 , -0.0392334 )
+colvars:   ( -0.290057 , -0.0527551 , -0.0257211 )
+colvars:   ( -0.254149 , 0.0270817 , 0.0474133 )
+colvars:   ( -0.235888 , 0.0556767 , 0.0790609 )
+colvars:   ( -0.303228 , 0.120077 , 0.0407899 )
+colvars:   ( -0.273629 , 0.164398 , 0.0911506 )
+colvars:   ( -0.380254 , 0.150721 , -0.0228531 )
+colvars:   ( -0.434188 , 0.232441 , -0.0395872 )
+colvars:   ( -0.514225 , 0.257292 , -0.108945 )
+colvars:   ( -0.441955 , 0.210798 , -0.0574257 )
+colvars:   ( -0.446797 , 0.275718 , -0.0323361 )
+colvars:   ( -0.442665 , 0.117966 , -0.101012 )
+colvars:   ( -0.445504 , 0.0852636 , -0.118981 )
+colvars:   ( -0.465439 , -0.0145686 , -0.185217 )
+colvars:   ( -0.370419 , 0.0725111 , -0.0490366 )
+colvars:   ( -0.3718 , 0.100351 , -0.0375754 )
+colvars:   ( -0.196527 , 0.106531 , 0.142298 )
+colvars:   ( -0.140921 , 0.107988 , 0.199132 )
+colvars:   ( -0.230363 , 0.184445 , 0.144105 )
+colvars:   ( -0.302623 , 0.0286614 , -0.000814407 )
+colvars:   ( -0.227813 , 0.0134423 , 0.0677126 )
+colvars:   ( -0.167965 , -0.0757054 , 0.0869896 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 5.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: colvarmodule::end_of_step(), step = 5.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "group1".
+colvars:   End of step for colvar "group2".
+colvars:   End of step for colvar "fitting_group1".
+colvars: ----------------------------------------------------------------------
+colvars: Step 5, atoms_new_colvar_forces = { ( -4.93768494226984e+00 , -4.93288890120217e-01 , -1.44813121666665e+00 ), ( -4.25352244045865e+00 , -4.16932622912841e-01 , -1.14590509214404e+00 ), ( -4.33107906543258e+00 , -4.44657599180775e-01 , -1.18372237480152e+00 ), ( -5.82437716510441e+00 , -6.28862714358498e-01 , -1.73976202698154e+00 ), (  2.70597007471361e-01 ,  1.25749083418850e-01 ,  3.66762712094374e-01 ), (  5.32805357607444e+00 ,  6.83514841741323e-01 ,  2.04859034711696e+00 ), (  4.50263191825848e+00 ,  5.68808850993012e-01 ,  1.77579237717863e+00 ), ( -4.51382818778515e-02 ,  3.27442119592583e-02 ,  3.73563356008317e-01 ), (  4.48152078257820e+00 ,  5.58433238338579e-01 ,  1.74260582654412e+00 ), (  5.94000610865309e+00 ,  7.15925282711389e-01 ,  2.16620236805264e+00 ), (  1.23158819761253e-02 ,  4.24571519063832e-02 ,  3.13968587103605e-01 ), ( -3.42648006105506e-04 ,  3.54316380041383e-02 ,  2.87561707841683e-01 ), (  2.15004642581194e-02 ,  5.04259784843997e-02 ,  3.56365547326197e-01 ), (  4.53183625143250e-02 ,  3.93293574566300e-02 ,  2.09273044603217e-01 ), (  1.56240373387013e-02 ,  2.39805029931352e-02 ,  1.56485320228507e-01 ), (  1.18643062750990e-01 ,  5.98463107270278e-02 ,  1.98937335082845e-01 ), (  1.67541539661773e-01 ,  6.54255296348837e-02 ,  1.26469225808406e-01 ), (  2.52384616803299e-01 ,  9.27252495603290e-02 ,  1.43318408152354e-01 ), (  1.37596176637766e-01 ,  4.75550056436365e-02 ,  5.38782333859945e-02 ), (  1.32629566187619e-01 ,  3.78379244128352e-02 , -1.28126143201877e-02 ), (  1.14072860060252e-01 ,  4.21494678827976e-02 ,  6.67151860121063e-02 ), (  7.68981766913132e-02 ,  2.36970776153220e-02 ,  6.80453237339584e-03 ), (  6.38885969511801e-02 ,  2.42137378221992e-02 ,  4.22785885005952e-02 ), ( -5.43938299810420e-04 , -2.77449159653712e-03 , -2.11447458474619e-02 ), ( -1.49218348929824e-02 , -1.59906824553589e-02 , -9.35151814964226e-02 ), ( -5.11271463814839e-02 , -1.07315298382845e-02 ,  3.61327974958587e-02 ), ( -1.23064556176147e-01 , -3.42246880068121e-02 ,  1.90460325794582e-02 ), ( -1.67431531351463e-01 , -3.74317405334914e-02 ,  9.98114173401053e-02 ), ( -1.10330813486318e-01 , -3.65134029501701e-02 , -3.01052348849448e-02 ), ( -1.48756794797632e-01 , -5.53468429960343e-02 , -9.00897716356312e-02 ), ( -5.43200581784176e-02 , -1.69949591558956e-02 , -6.87509706350081e-03 ), ( -3.26284208685158e-02 , -1.59831328795033e-02 , -5.08631551834695e-02 ), (  2.66942179180675e-02 ,  7.78245929666979e-03 , -1.22844473176587e-03 ), (  1.18026594086185e-03 , -1.65304508485450e-02 , -1.36614909479677e-01 ), ( -1.77941700646179e-02 , -2.92606942760620e-02 , -1.93996331615999e-01 ), (  5.11152593622973e-02 , -3.06235115996423e-03 , -1.47733904656736e-01 ), (  8.23428845352939e-02 , -3.52346953015942e-03 , -2.26579657776115e-01 ), (  1.47323334991899e-01 ,  1.72847684719611e-02 , -2.14487061656851e-01 ), (  2.04133605463603e-02 , -2.87633124040187e-02 , -2.81874503252225e-01 ), (  2.14991172292727e-02 , -3.74270878535857e-02 , -3.54599462106207e-01 ), ( -3.56333073901528e-02 , -4.12305732399287e-02 , -2.47955170408784e-01 ), ( -1.00263354533243e-01 , -6.58699640719693e-02 , -2.91894976071863e-01 ), ( -1.39861702854053e-01 , -7.11941852439772e-02 , -2.39733518258875e-01 ), ( -1.61493635100085e-01 , -8.69520689517708e-02 , -3.15224448305118e-01 ), ( -1.90748165374756e-01 , -1.03926651134371e-01 , -3.82226565007153e-01 ), ( -2.07555968566540e-01 , -1.01593274904900e-01 , -3.22914235361790e-01 ), ( -2.52498236898942e-01 , -1.18512344933050e-01 , -3.51732259815879e-01 ), ( -1.29132112882627e-01 , -7.91849803206830e-02 , -3.30209259457896e-01 ), ( -1.83151985289478e-01 , -8.65268695798549e-02 , -2.59687044895439e-01 ), ( -2.40140828851289e-01 , -1.05391069455491e-01 , -2.75269918588568e-01 ), ( -2.78248070003092e-01 , -1.06635024182009e-01 , -1.93674768357050e-01 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 5, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 5, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: getnumatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: Executing script function "cv_getnumatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: getnumactiveatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: Executing script function "cv_getnumactiveatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: getnumactiveatomgroups
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: Executing script function "cv_getnumactiveatomgroups"
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 6
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 6, atoms_ids[size = 51] = { 0, 3, 9, 10, 5, 11, 13, 15, 19, 20, 21, 23, 25, 29, 30, 31, 33, 35, 39, 40, 41, 43, 45, 49, 50, 51, 53, 55, 59, 60, 61, 63, 65, 69, 70, 71, 73, 75, 79, 80, 81, 83, 85, 89, 90, 91, 92, 93, 96, 98, 100 }
+colvars: Step 6, atoms_refcount[size = 51] = { 5, 5, 5, 5, 3, 5, 5, 3, 5, 5, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3 }
+colvars: Step 6, atoms_masses[size = 51] = { 14.007, 12.011, 12.011, 15.999, 12.011, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011, 12.011 }
+colvars: Step 6, atoms_charges[size = 51] = { -0.62, -0.1, 0.51, -0.51, -0.27, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, 0.07, -0.27 }
+colvars: Step 6, atoms_positions[size = 51] = { (  8.38001520093994e+00 ,  4.35365966130729e-02 , -7.57173139428919e-01 ), (  6.99242452405203e+00 , -5.04838432007226e-01 , -6.50502307145267e-01 ), (  6.25505789577293e+00 , -2.63687463251509e-01 ,  6.65146630639674e-01 ), (  4.99669068861688e+00 , -2.06654452084439e-01 ,  6.67577859773879e-01 ), (  7.04201555099061e+00 , -2.02050568202986e+00 , -1.01095918508983e+00 ), (  6.90342743334272e+00 , -2.69542318403298e-01 ,  1.81495378669923e+00 ), (  6.17734955212912e+00 , -1.20494091054508e-01 ,  3.07455576407274e+00 ), (  7.16724600547698e+00 , -3.23457816615841e-01 ,  4.29584430367597e+00 ), (  5.30392428485857e+00 ,  1.11716832591936e+00 ,  3.29124895034911e+00 ), (  4.09146351396268e+00 ,  1.06503749349131e+00 ,  3.62458285467521e+00 ), (  5.87593597617318e+00 ,  2.30253862916233e+00 ,  2.97597265646037e+00 ), (  5.21721353076129e+00 ,  3.59597007511603e+00 ,  2.88232644638125e+00 ), (  6.33732844472895e+00 ,  4.59629505881425e+00 ,  2.45821720058526e+00 ), (  3.89841886989411e+00 ,  3.72602515256593e+00 ,  2.02060672375480e+00 ), (  2.90163859561185e+00 ,  4.11598692141058e+00 ,  2.54894451315239e+00 ), (  3.82825409784994e+00 ,  3.24208459259053e+00 ,  7.73406194586500e-01 ), (  2.67105524123482e+00 ,  3.16251906451889e+00 , -9.10730059314331e-02 ), (  3.04590999511220e+00 ,  2.72187692027414e+00 , -1.59753086769456e+00 ), (  1.61200628352592e+00 ,  2.15269472340813e+00 ,  5.82544644062388e-01 ), (  4.35756748777557e-01 ,  2.45515633198171e+00 ,  5.52825059613988e-01 ), (  1.97037235331458e+00 ,  1.01273541810539e+00 ,  1.05319421577032e+00 ), (  1.15110600864534e+00 ,  1.59866561905923e-02 ,  1.68932994796430e+00 ), (  2.01512013916619e+00 , -1.18091084465548e+00 ,  2.02057579533244e+00 ), (  5.19105469798803e-01 ,  6.03751696402325e-01 ,  2.99163142287312e+00 ), ( -6.72886836516355e-01 ,  3.71983893027156e-01 ,  3.18262255084290e+00 ), (  1.30138914203718e+00 ,  1.31799129123245e+00 ,  3.82827939703354e+00 ), (  8.36256674898712e-01 ,  1.90659029059265e+00 ,  5.06918877544204e+00 ), (  2.05272041220510e+00 ,  2.59248976061916e+00 ,  5.62269186133449e+00 ), ( -3.59898534695024e-01 ,  2.91963356273390e+00 ,  4.98445621212317e+00 ), ( -1.17391800038070e+00 ,  3.02952158168549e+00 ,  5.90495963634345e+00 ), ( -4.16792067248368e-01 ,  3.68860565679751e+00 ,  3.85705103294777e+00 ), ( -1.47348778711130e+00 ,  4.58263272771055e+00 ,  3.53822775040597e+00 ), ( -7.54820296625674e-01 ,  5.38550393877410e+00 ,  2.41225622261323e+00 ), ( -2.72548458263952e+00 ,  3.89460490153238e+00 ,  2.93351632047225e+00 ), ( -3.85198578444575e+00 ,  4.42597054842895e+00 ,  2.85065485184329e+00 ), ( -2.58093832643556e+00 ,  2.61071833644784e+00 ,  2.49004186169887e+00 ), ( -3.71682803626518e+00 ,  1.91061829197026e+00 ,  2.06641130275165e+00 ), ( -3.41289478688424e+00 ,  8.12252048203337e-01 ,  9.85888091499494e-01 ), ( -4.30942983875831e+00 ,  1.09534931485942e+00 ,  3.23136276915903e+00 ), ( -5.53785606211609e+00 ,  9.16209594457123e-01 ,  3.34332710128568e+00 ), ( -3.46429988873949e+00 ,  6.37592796519501e-01 ,  4.15072862341052e+00 ), ( -3.77775300960228e+00 ,  9.59573757368899e-02 ,  5.48140295359406e+00 ), ( -2.40926491947795e+00 , -3.98894890699091e-01 ,  6.14185569677671e+00 ), ( -4.46908951835721e+00 ,  9.97820565764761e-01 ,  6.41785913641396e+00 ), ( -5.32321822477403e+00 ,  6.01481105198029e-01 ,  7.18427723959524e+00 ), ( -6.29686369435140e+00 ,  3.55126815673210e+00 ,  6.70151222217351e+00 ), ( -6.91389609509752e+00 ,  4.30123221834033e+00 ,  7.41815348169977e+00 ), ( -6.74629806351582e+00 ,  3.20880069721169e+00 ,  5.51154954373544e+00 ), ( -4.08755630619893e+00 ,  2.30172816421519e+00 ,  6.48163985555273e+00 ), ( -4.90581235595044e+00 ,  3.23289872377110e+00 ,  7.21352814018328e+00 ), ( -4.07874815839021e+00 ,  4.51178048034416e+00 ,  7.27131933992993e+00 ) }
+colvars: Step 6, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 6, atom_groups_ids[size = 0] = 
+colvars: Step 6, atom_groups_refcount[size = 0] = 
+colvars: Step 6, atom_groups_masses[size = 0] = 
+colvars: Step 6, atom_groups_charges[size = 0] = 
+colvars: Step 6, atom_groups_coms[size = 0] = 
+colvars: Step 6, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 6, volmaps_ids[size = 0] = 
+colvars: Step 6, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 6
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   [2/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = group1, cvc = 0
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar "group1", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   [3/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = group2, cvc = 0
+colvars:   Calculating colvar "group2", components 0 through 1.
+colvars:     Colvar component no. 1 within colvar "group1" has value (  8.38001520093994e+00 ,  4.35365966130729e-02 , -7.57173139428919e-01 ,  6.99242452405203e+00 , -5.04838432007226e-01 , -6.50502307145267e-01 ,  6.25505789577293e+00 , -2.63687463251509e-01 ,  6.65146630639674e-01 ,  4.99669068861688e+00 , -2.06654452084439e-01 ,  6.67577859773879e-01 ).
+colvars:   [1/4]: calc_colvars_items_smp(), first = 3, last = 3, cv = fitting_group1, cvc = 0
+colvars:   Calculating gradients of colvar "group1".
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar "fitting_group1", components 0 through 1.
+colvars:     Colvar component no. 1 within colvar "group2" has value (  6.90342743334272e+00 , -2.69542318403298e-01 ,  1.81495378669923e+00 ,  6.17734955212912e+00 , -1.20494091054508e-01 ,  3.07455576407274e+00 ,  5.30392428485857e+00 ,  1.11716832591936e+00 ,  3.29124895034911e+00 ,  4.09146351396268e+00 ,  1.06503749349131e+00 ,  3.62458285467521e+00 ).
+colvars:     Colvar component no. 1 within colvar "one" has value ( -3.33416359589612e-01 ,  4.82914602417237e-03 ,  9.42767315145518e-01 ).
+colvars:   Calculating gradients of colvar "one".
+colvars:     Calculating fit gradients.
+colvars:     Done calculating gradients of colvar "group1".
+colvars:   Calculating colvar components.
+colvars:   Done calculating colvar "group1".
+colvars:     ( 0 , 0 , 0 )
+colvars:   Calculating gradients of colvar "group2".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating gradients of colvar "group2".
+colvars:   Done calculating colvar "group2".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Colvar component no. 1 within colvar "fitting_group1" has value (  8.38001520093994e+00 ,  4.35365966130729e-02 , -7.57173139428919e-01 ,  6.99242452405203e+00 , -5.04838432007226e-01 , -6.50502307145267e-01 ,  7.04201555099061e+00 , -2.02050568202986e+00 , -1.01095918508983e+00 ,  6.25505789577293e+00 , -2.63687463251509e-01 ,  6.65146630639674e-01 ,  4.99669068861688e+00 , -2.06654452084439e-01 ,  6.67577859773879e-01 ,  6.90342743334272e+00 , -2.69542318403298e-01 ,  1.81495378669923e+00 ,  6.17734955212912e+00 , -1.20494091054508e-01 ,  3.07455576407274e+00 ,  7.16724600547698e+00 , -3.23457816615841e-01 ,  4.29584430367597e+00 ,  5.30392428485857e+00 ,  1.11716832591936e+00 ,  3.29124895034911e+00 ,  4.09146351396268e+00 ,  1.06503749349131e+00 ,  3.62458285467521e+00 ,  5.87593597617318e+00 ,  2.30253862916233e+00 ,  2.97597265646037e+00 ,  5.21721353076129e+00 ,  3.59597007511603e+00 ,  2.88232644638125e+00 ,  6.33732844472895e+00 ,  4.59629505881425e+00 ,  2.45821720058526e+00 ,  3.89841886989411e+00 ,  3.72602515256593e+00 ,  2.02060672375480e+00 ,  2.90163859561185e+00 ,  4.11598692141058e+00 ,  2.54894451315239e+00 ,  3.82825409784994e+00 ,  3.24208459259053e+00 ,  7.73406194586500e-01 ,  2.67105524123482e+00 ,  3.16251906451889e+00 , -9.10730059314331e-02 ,  3.04590999511220e+00 ,  2.72187692027414e+00 , -1.59753086769456e+00 ,  1.61200628352592e+00 ,  2.15269472340813e+00 ,  5.82544644062388e-01 ,  4.35756748777557e-01 ,  2.45515633198171e+00 ,  5.52825059613988e-01 ,  1.97037235331458e+00 ,  1.01273541810539e+00 ,  1.05319421577032e+00 ,  1.15110600864534e+00 ,  1.59866561905923e-02 ,  1.68932994796430e+00 ,  2.01512013916619e+00 , -1.18091084465548e+00 ,  2.02057579533244e+00 ,  5.19105469798803e-01 ,  6.03751696402325e-01 ,  2.99163142287312e+00 , -6.72886836516355e-01 ,  3.71983893027156e-01 ,  3.18262255084290e+00 ,  1.30138914203718e+00 ,  1.31799129123245e+00 ,  3.82827939703354e+00 ,  8.36256674898712e-01 ,  1.90659029059265e+00 ,  5.06918877544204e+00 ,  2.05272041220510e+00 ,  2.59248976061916e+00 ,  5.62269186133449e+00 , -3.59898534695024e-01 ,  2.91963356273390e+00 ,  4.98445621212317e+00 , -1.17391800038070e+00 ,  3.02952158168549e+00 ,  5.90495963634345e+00 , -4.16792067248368e-01 ,  3.68860565679751e+00 ,  3.85705103294777e+00 , -1.47348778711130e+00 ,  4.58263272771055e+00 ,  3.53822775040597e+00 , -7.54820296625674e-01 ,  5.38550393877410e+00 ,  2.41225622261323e+00 , -2.72548458263952e+00 ,  3.89460490153238e+00 ,  2.93351632047225e+00 , -3.85198578444575e+00 ,  4.42597054842895e+00 ,  2.85065485184329e+00 , -2.58093832643556e+00 ,  2.61071833644784e+00 ,  2.49004186169887e+00 , -3.71682803626518e+00 ,  1.91061829197026e+00 ,  2.06641130275165e+00 , -3.41289478688424e+00 ,  8.12252048203337e-01 ,  9.85888091499494e-01 , -4.30942983875831e+00 ,  1.09534931485942e+00 ,  3.23136276915903e+00 , -5.53785606211609e+00 ,  9.16209594457123e-01 ,  3.34332710128568e+00 , -3.46429988873949e+00 ,  6.37592796519501e-01 ,  4.15072862341052e+00 , -3.77775300960228e+00 ,  9.59573757368899e-02 ,  5.48140295359406e+00 , -2.40926491947795e+00 , -3.98894890699091e-01 ,  6.14185569677671e+00 , -4.46908951835721e+00 ,  9.97820565764761e-01 ,  6.41785913641396e+00 , -5.32321822477403e+00 ,  6.01481105198029e-01 ,  7.18427723959524e+00 , -6.29686369435140e+00 ,  3.55126815673210e+00 ,  6.70151222217351e+00 , -6.91389609509752e+00 ,  4.30123221834033e+00 ,  7.41815348169977e+00 , -6.74629806351582e+00 ,  3.20880069721169e+00 ,  5.51154954373544e+00 , -4.08755630619893e+00 ,  2.30172816421519e+00 ,  6.48163985555273e+00 , -4.90581235595044e+00 ,  3.23289872377110e+00 ,  7.21352814018328e+00 , -4.07874815839021e+00 ,  4.51178048034416e+00 ,  7.27131933992993e+00 ).
+colvars:   Calculating gradients of colvar "fitting_group1".
+colvars:     Done calculating gradients of colvar "fitting_group1".
+colvars:   Done calculating colvar "fitting_group1".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Calculating fit gradients.
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value ( -3.33416359589612e-01 ,  4.82914602417237e-03 ,  9.42767315145518e-01 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "group1"'s properties.
+colvars:   Colvar "group1" has value (  8.38001520093994e+00 ,  4.35365966130729e-02 , -7.57173139428919e-01 ,  6.99242452405203e+00 , -5.04838432007226e-01 , -6.50502307145267e-01 ,  6.25505789577293e+00 , -2.63687463251509e-01 ,  6.65146630639674e-01 ,  4.99669068861688e+00 , -2.06654452084439e-01 ,  6.67577859773879e-01 ).
+colvars:   Done calculating colvar "group1"'s properties.
+colvars:   Calculating colvar "group2"'s properties.
+colvars:   Colvar "group2" has value (  6.90342743334272e+00 , -2.69542318403298e-01 ,  1.81495378669923e+00 ,  6.17734955212912e+00 , -1.20494091054508e-01 ,  3.07455576407274e+00 ,  5.30392428485857e+00 ,  1.11716832591936e+00 ,  3.29124895034911e+00 ,  4.09146351396268e+00 ,  1.06503749349131e+00 ,  3.62458285467521e+00 ).
+colvars:   Done calculating colvar "group2"'s properties.
+colvars:   Calculating colvar "fitting_group1"'s properties.
+colvars:   Colvar "fitting_group1" has value (  8.38001520093994e+00 ,  4.35365966130729e-02 , -7.57173139428919e-01 ,  6.99242452405203e+00 , -5.04838432007226e-01 , -6.50502307145267e-01 ,  7.04201555099061e+00 , -2.02050568202986e+00 , -1.01095918508983e+00 ,  6.25505789577293e+00 , -2.63687463251509e-01 ,  6.65146630639674e-01 ,  4.99669068861688e+00 , -2.06654452084439e-01 ,  6.67577859773879e-01 ,  6.90342743334272e+00 , -2.69542318403298e-01 ,  1.81495378669923e+00 ,  6.17734955212912e+00 , -1.20494091054508e-01 ,  3.07455576407274e+00 ,  7.16724600547698e+00 , -3.23457816615841e-01 ,  4.29584430367597e+00 ,  5.30392428485857e+00 ,  1.11716832591936e+00 ,  3.29124895034911e+00 ,  4.09146351396268e+00 ,  1.06503749349131e+00 ,  3.62458285467521e+00 ,  5.87593597617318e+00 ,  2.30253862916233e+00 ,  2.97597265646037e+00 ,  5.21721353076129e+00 ,  3.59597007511603e+00 ,  2.88232644638125e+00 ,  6.33732844472895e+00 ,  4.59629505881425e+00 ,  2.45821720058526e+00 ,  3.89841886989411e+00 ,  3.72602515256593e+00 ,  2.02060672375480e+00 ,  2.90163859561185e+00 ,  4.11598692141058e+00 ,  2.54894451315239e+00 ,  3.82825409784994e+00 ,  3.24208459259053e+00 ,  7.73406194586500e-01 ,  2.67105524123482e+00 ,  3.16251906451889e+00 , -9.10730059314331e-02 ,  3.04590999511220e+00 ,  2.72187692027414e+00 , -1.59753086769456e+00 ,  1.61200628352592e+00 ,  2.15269472340813e+00 ,  5.82544644062388e-01 ,  4.35756748777557e-01 ,  2.45515633198171e+00 ,  5.52825059613988e-01 ,  1.97037235331458e+00 ,  1.01273541810539e+00 ,  1.05319421577032e+00 ,  1.15110600864534e+00 ,  1.59866561905923e-02 ,  1.68932994796430e+00 ,  2.01512013916619e+00 , -1.18091084465548e+00 ,  2.02057579533244e+00 ,  5.19105469798803e-01 ,  6.03751696402325e-01 ,  2.99163142287312e+00 , -6.72886836516355e-01 ,  3.71983893027156e-01 ,  3.18262255084290e+00 ,  1.30138914203718e+00 ,  1.31799129123245e+00 ,  3.82827939703354e+00 ,  8.36256674898712e-01 ,  1.90659029059265e+00 ,  5.06918877544204e+00 ,  2.05272041220510e+00 ,  2.59248976061916e+00 ,  5.62269186133449e+00 , -3.59898534695024e-01 ,  2.91963356273390e+00 ,  4.98445621212317e+00 , -1.17391800038070e+00 ,  3.02952158168549e+00 ,  5.90495963634345e+00 , -4.16792067248368e-01 ,  3.68860565679751e+00 ,  3.85705103294777e+00 , -1.47348778711130e+00 ,  4.58263272771055e+00 ,  3.53822775040597e+00 , -7.54820296625674e-01 ,  5.38550393877410e+00 ,  2.41225622261323e+00 , -2.72548458263952e+00 ,  3.89460490153238e+00 ,  2.93351632047225e+00 , -3.85198578444575e+00 ,  4.42597054842895e+00 ,  2.85065485184329e+00 , -2.58093832643556e+00 ,  2.61071833644784e+00 ,  2.49004186169887e+00 , -3.71682803626518e+00 ,  1.91061829197026e+00 ,  2.06641130275165e+00 , -3.41289478688424e+00 ,  8.12252048203337e-01 ,  9.85888091499494e-01 , -4.30942983875831e+00 ,  1.09534931485942e+00 ,  3.23136276915903e+00 , -5.53785606211609e+00 ,  9.16209594457123e-01 ,  3.34332710128568e+00 , -3.46429988873949e+00 ,  6.37592796519501e-01 ,  4.15072862341052e+00 , -3.77775300960228e+00 ,  9.59573757368899e-02 ,  5.48140295359406e+00 , -2.40926491947795e+00 , -3.98894890699091e-01 ,  6.14185569677671e+00 , -4.46908951835721e+00 ,  9.97820565764761e-01 ,  6.41785913641396e+00 , -5.32321822477403e+00 ,  6.01481105198029e-01 ,  7.18427723959524e+00 , -6.29686369435140e+00 ,  3.55126815673210e+00 ,  6.70151222217351e+00 , -6.91389609509752e+00 ,  4.30123221834033e+00 ,  7.41815348169977e+00 , -6.74629806351582e+00 ,  3.20880069721169e+00 ,  5.51154954373544e+00 , -4.08755630619893e+00 ,  2.30172816421519e+00 ,  6.48163985555273e+00 , -4.90581235595044e+00 ,  3.23289872377110e+00 ,  7.21352814018328e+00 , -4.07874815839021e+00 ,  4.51178048034416e+00 ,  7.27131933992993e+00 ).
+colvars:   Done calculating colvar "fitting_group1"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( 67.5097 , 6.75097 , 13.5019 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( 67.5097 , 6.75097 , 13.5019 ) to colvar "one".
+colvars: Adding total bias energy: 58.6303
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "group1".
+colvars:   Done updating colvar "group1".
+colvars:   Updating colvar "group2".
+colvars:   Done updating colvar "group2".
+colvars:   Updating colvar "fitting_group1".
+colvars:   Done updating colvar "fitting_group1".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( 67.5097 , 6.75097 , 13.5019 )
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( -5.23016 , -0.611795 , -1.7049 )
+colvars:   ( -4.48486 , -0.524614 , -1.46195 )
+colvars:   ( -4.48486 , -0.524614 , -1.46195 )
+colvars:   ( -5.97397 , -0.698801 , -1.94736 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.972151 , 0.208306 , 0.697037 )
+colvars:   ( 0.840336 , 0.285822 , 0.724605 )
+colvars:   ( 0.824708 , 0.277643 , 0.704003 )
+colvars:   ( 0.716055 , 0.288116 , 0.653307 )
+colvars:   ( 0.702995 , 0.216335 , 0.546834 )
+colvars:   ( 0.619771 , 0.372709 , 0.711888 )
+colvars:   ( 0.50042 , 0.38932 , 0.66322 )
+colvars:   ( 0.415115 , 0.495361 , 0.757852 )
+colvars:   ( 0.411244 , 0.341637 , 0.544266 )
+colvars:   ( 0.37217 , 0.297387 , 0.460046 )
+colvars:   ( 0.380558 , 0.346921 , 0.533146 )
+colvars:   ( 0.30307 , 0.300889 , 0.423463 )
+colvars:   ( 0.2749 , 0.331741 , 0.448989 )
+colvars:   ( 0.372446 , 0.194478 , 0.318779 )
+colvars:   ( 0.307677 , 0.148284 , 0.216494 )
+colvars:   ( 0.508283 , 0.153141 , 0.343342 )
+colvars:   ( 0.588718 , 0.053623 , 0.254756 )
+colvars:   ( 0.732448 , 0.0293876 , 0.30755 )
+colvars:   ( 0.596544 , 0.0198831 , 0.213074 )
+colvars:   ( 0.579211 , -0.0502308 , 0.106332 )
+colvars:   ( 0.618086 , 0.0720823 , 0.297718 )
+colvars:   ( 0.614701 , 0.0553818 , 0.272738 )
+colvars:   ( 0.653639 , 0.125515 , 0.392451 )
+colvars:   ( 0.476947 , 0.0616445 , 0.198823 )
+colvars:   ( 0.468846 , 0.00157184 , 0.111411 )
+colvars:   ( 0.364667 , 0.133395 , 0.230172 )
+colvars:   ( 0.226976 , 0.143982 , 0.162237 )
+colvars:   ( 0.126317 , 0.23732 , 0.230216 )
+colvars:   ( 0.196994 , 0.0641426 , 0.0345513 )
+colvars:   ( 0.14201 , 0.0258295 , -0.0510417 )
+colvars:   ( 0.235788 , 0.0354787 , 0.0183974 )
+colvars:   ( 0.221539 , -0.043191 , -0.0982568 )
+colvars:   ( 0.262353 , -0.0479419 , -0.0803363 )
+colvars:   ( 0.304184 , -0.13654 , -0.177041 )
+colvars:   ( 0.255758 , -0.19352 , -0.28436 )
+colvars:   ( 0.430771 , -0.153629 , -0.124695 )
+colvars:   ( 0.515693 , -0.235639 , -0.186531 )
+colvars:   ( 0.660258 , -0.239599 , -0.105372 )
+colvars:   ( 0.461809 , -0.239303 , -0.223846 )
+colvars:   ( 0.467728 , -0.312765 , -0.321262 )
+colvars:   ( 0.406732 , -0.159138 , -0.146666 )
+colvars:   ( 0.345241 , -0.151164 , -0.172544 )
+colvars:   ( 0.325723 , -0.0568582 , -0.0546286 )
+colvars:   ( 0.209352 , -0.159552 , -0.265476 )
+colvars:   ( 0.181617 , -0.204328 , -0.343627 )
+colvars:   ( -0.0100666 , -0.208187 , -0.463758 )
+colvars:   ( -0.110301 , -0.226585 , -0.54909 )
+colvars:   ( 0.101764 , -0.263508 , -0.472797 )
+colvars:   ( 0.120119 , -0.115375 , -0.258217 )
+colvars:   ( -0.0112737 , -0.119081 , -0.342021 )
+colvars:   ( -0.108947 , -0.0313666 , -0.279983 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( 5.23016 , 0.611795 , 1.7049 )
+colvars:   ( 4.48486 , 0.524614 , 1.46195 )
+colvars:   ( 4.48486 , 0.524614 , 1.46195 )
+colvars:   ( 5.97397 , 0.698801 , 1.94736 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( -0.674764 , -0.0867058 , -0.429325 )
+colvars:   ( -0.604763 , -0.175528 , -0.399227 )
+colvars:   ( -0.554365 , -0.151927 , -0.337557 )
+colvars:   ( -0.557971 , -0.205564 , -0.365705 )
+colvars:   ( -0.547594 , -0.142886 , -0.326589 )
+colvars:   ( -0.527301 , -0.304222 , -0.379813 )
+colvars:   ( -0.48726 , -0.347939 , -0.359358 )
+colvars:   ( -0.460318 , -0.462817 , -0.384642 )
+colvars:   ( -0.419132 , -0.310607 , -0.273513 )
+colvars:   ( -0.412152 , -0.283931 , -0.254276 )
+colvars:   ( -0.368253 , -0.304574 , -0.219383 )
+colvars:   ( -0.303367 , -0.265542 , -0.136035 )
+colvars:   ( -0.25333 , -0.281398 , -0.0927564 )
+colvars:   ( -0.32711 , -0.155181 , -0.109585 )
+colvars:   ( -0.291993 , -0.124322 , -0.060028 )
+colvars:   ( -0.389697 , -0.0932992 , -0.144505 )
+colvars:   ( -0.421269 , 0.011847 , -0.128343 )
+colvars:   ( -0.480234 , 0.0634082 , -0.164322 )
+colvars:   ( -0.459052 , 0.0277143 , -0.159243 )
+colvars:   ( -0.446669 , 0.088139 , -0.119132 )
+colvars:   ( -0.504144 , -0.0299254 , -0.231108 )
+colvars:   ( -0.537941 , -0.0316877 , -0.266037 )
+colvars:   ( -0.589927 , -0.101344 , -0.350353 )
+colvars:   ( -0.477551 , -0.0644384 , -0.220025 )
+colvars:   ( -0.483822 , -0.0175638 , -0.20494 )
+colvars:   ( -0.415794 , -0.14418 , -0.194103 )
+colvars:   ( -0.349962 , -0.178275 , -0.14321 )
+colvars:   ( -0.293618 , -0.274862 , -0.130449 )
+colvars:   ( -0.307214 , -0.100683 , -0.0645956 )
+colvars:   ( -0.290623 , -0.0811972 , -0.0389415 )
+colvars:   ( -0.290007 , -0.0524691 , -0.0251934 )
+colvars:   ( -0.254043 , 0.0272558 , 0.0475453 )
+colvars:   ( -0.235547 , 0.0557954 , 0.0792603 )
+colvars:   ( -0.302922 , 0.120097 , 0.040611 )
+colvars:   ( -0.273436 , 0.164368 , 0.0906101 )
+colvars:   ( -0.37965 , 0.150664 , -0.0228955 )
+colvars:   ( -0.43339 , 0.232245 , -0.0398829 )
+colvars:   ( -0.51306 , 0.257022 , -0.109006 )
+colvars:   ( -0.441414 , 0.210651 , -0.0578512 )
+colvars:   ( -0.446245 , 0.275478 , -0.0331099 )
+colvars:   ( -0.442366 , 0.117969 , -0.101158 )
+colvars:   ( -0.44548 , 0.0853325 , -0.119214 )
+colvars:   ( -0.465566 , -0.0143499 , -0.185038 )
+colvars:   ( -0.370739 , 0.072635 , -0.0495491 )
+colvars:   ( -0.372244 , 0.100444 , -0.0383625 )
+colvars:   ( -0.197233 , 0.106661 , 0.141186 )
+colvars:   ( -0.141879 , 0.108143 , 0.197754 )
+colvars:   ( -0.230694 , 0.184432 , 0.142934 )
+colvars:   ( -0.30311 , 0.0288702 , -0.00126033 )
+colvars:   ( -0.228627 , 0.0137081 , 0.0670182 )
+colvars:   ( -0.169008 , -0.075287 , 0.0865533 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 6.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: colvarmodule::end_of_step(), step = 6.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "group1".
+colvars:   End of step for colvar "group2".
+colvars:   End of step for colvar "fitting_group1".
+colvars: ----------------------------------------------------------------------
+colvars: Step 6, atoms_new_colvar_forces = { ( -4.93277292055766e+00 , -4.90194513271413e-01 , -1.43718383333350e+00 ), ( -4.24928844495011e+00 , -4.14319730328549e-01 , -1.13656961900244e+00 ), ( -4.32677727761942e+00 , -4.42061894343978e-01 , -1.17434520382541e+00 ), ( -5.81856326291688e+00 , -6.25352159657104e-01 , -1.72711250346991e+00 ), (  2.70343425805526e-01 ,  1.25715952073241e-01 ,  3.66445668373938e-01 ), (  5.32263066066988e+00 ,  6.80282678401000e-01 ,  2.03697104157011e+00 ), (  4.49802088896574e+00 ,  5.65995619089272e-01 ,  1.76580945083832e+00 ), ( -4.52035265146508e-02 ,  3.25438648520574e-02 ,  3.73210410765344e-01 ), (  4.47697249662949e+00 ,  5.55643205079631e-01 ,  1.73270046685604e+00 ), (  5.93398341449267e+00 ,  7.12257975911161e-01 ,  2.15312644673420e+00 ), (  1.23048167143113e-02 ,  4.23475122450560e-02 ,  3.13762582844874e-01 ), ( -2.97171646727656e-04 ,  3.53466248661184e-02 ,  2.87428385601990e-01 ), (  2.15700519999917e-02 ,  5.03436675814751e-02 ,  3.56233058093854e-01 ), (  4.53355923905861e-02 ,  3.92962552243516e-02 ,  2.09193704051278e-01 ), (  1.56836952509605e-02 ,  2.39620465464446e-02 ,  1.56465827499981e-01 ), (  1.18586204326617e-01 ,  5.98418472976366e-02 ,  1.98836754857717e-01 ), (  1.67448748047038e-01 ,  6.54700065207059e-02 ,  1.26412506316467e-01 ), (  2.52213861342067e-01 ,  9.27957885803099e-02 ,  1.43227506416146e-01 ), (  1.37491966621685e-01 ,  4.75973997241057e-02 ,  5.38314454658977e-02 ), (  1.32542463896655e-01 ,  3.79082711831248e-02 , -1.28003734385221e-02 ), (  1.13941825729200e-01 ,  4.21568906295997e-02 ,  6.66103202097719e-02 ), (  7.67603445059466e-02 ,  2.36941602198378e-02 ,  6.70103940096495e-03 ), (  6.37128045711135e-02 ,  2.41709392214954e-02 ,  4.20977889768344e-02 ), ( -6.04497053169673e-04 , -2.79392161927046e-03 , -2.12018202273477e-02 ), ( -1.49755440332211e-02 , -1.59920005743246e-02 , -9.35289229831404e-02 ), ( -5.11267753565900e-02 , -1.07846615639152e-02 ,  3.60693662718652e-02 ), ( -1.22985744019474e-01 , -3.42934558425949e-02 ,  1.90277168373195e-02 ), ( -1.67300274843786e-01 , -3.75416338873689e-02 ,  9.97666384062255e-02 ), ( -1.10219801322070e-01 , -3.65400619460836e-02 , -3.00443107593338e-02 ), ( -1.48613635269094e-01 , -5.53676205887283e-02 , -8.99832027239536e-02 ), ( -5.42187072697088e-02 , -1.69903857255689e-02 , -6.79602414139265e-03 ), ( -3.25038224479355e-02 , -1.59352502622686e-02 , -5.07114756277418e-02 ), (  2.68066106451045e-02 ,  7.85342832467995e-03 , -1.07601146900668e-03 ), (  1.26247108743466e-03 , -1.64434790416789e-02 , -1.36430240369820e-01 ), ( -1.76774126169826e-02 , -2.91524626528663e-02 , -1.93749495888178e-01 ), (  5.11213223315123e-02 , -2.96571820449221e-03 , -1.47590885938418e-01 ), (  8.23031978551875e-02 , -3.39377031822058e-03 , -2.26414054631252e-01 ), (  1.47197656354189e-01 ,  1.74231335128101e-02 , -2.14377625068559e-01 ), (  2.03953358800427e-02 , -2.86525120856640e-02 , -2.81697082376507e-01 ), (  2.14833367169718e-02 , -3.72879411012616e-02 , -3.54371573849421e-01 ), ( -3.56342243788104e-02 , -4.11685773495180e-02 , -2.47824216738292e-01 ), ( -1.00238847665071e-01 , -6.58314657400450e-02 , -2.91757315536222e-01 ), ( -1.39842388910251e-01 , -7.12080659211185e-02 , -2.39666973315091e-01 ), ( -1.61387312507324e-01 , -8.69170398054735e-02 , -3.15025236157483e-01 ), ( -1.90626303123439e-01 , -1.03883309669788e-01 , -3.81989187490294e-01 ), ( -2.07299403741781e-01 , -1.01525330995274e-01 , -3.22572117774458e-01 ), ( -2.52180223912891e-01 , -1.18442069433478e-01 , -3.51335784780881e-01 ), ( -1.28929552893268e-01 , -7.90766459788611e-02 , -3.29862989467372e-01 ), ( -1.82990827114357e-01 , -8.65048942820909e-02 , -2.59477222294974e-01 ), ( -2.39900299630396e-01 , -1.05373135934358e-01 , -2.75003028614189e-01 ), ( -2.77954990514854e-01 , -1.06653558958758e-01 , -1.93429795096022e-01 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 6, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 6, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: getnumatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: Executing script function "cv_getnumatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: getnumactiveatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: Executing script function "cv_getnumactiveatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: getnumactiveatomgroups
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: Executing script function "cv_getnumactiveatomgroups"
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 7
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 7, atoms_ids[size = 51] = { 0, 3, 9, 10, 5, 11, 13, 15, 19, 20, 21, 23, 25, 29, 30, 31, 33, 35, 39, 40, 41, 43, 45, 49, 50, 51, 53, 55, 59, 60, 61, 63, 65, 69, 70, 71, 73, 75, 79, 80, 81, 83, 85, 89, 90, 91, 92, 93, 96, 98, 100 }
+colvars: Step 7, atoms_refcount[size = 51] = { 5, 5, 5, 5, 3, 5, 5, 3, 5, 5, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3 }
+colvars: Step 7, atoms_masses[size = 51] = { 14.007, 12.011, 12.011, 15.999, 12.011, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011, 12.011 }
+colvars: Step 7, atoms_charges[size = 51] = { -0.62, -0.1, 0.51, -0.51, -0.27, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, 0.07, -0.27 }
+colvars: Step 7, atoms_positions[size = 51] = { (  8.37190106763982e+00 ,  4.37561116084561e-02 , -7.59489305159392e-01 ), (  6.99146655294224e+00 , -5.11033157667386e-01 , -6.45977286460864e-01 ), (  6.25196208599282e+00 , -2.69117916729808e-01 ,  6.70520250332210e-01 ), (  4.99199738915039e+00 , -2.05118307397508e-01 ,  6.72732800889520e-01 ), (  7.04360578585032e+00 , -2.02253210321486e+00 , -1.00475508697818e+00 ), (  6.90292565485735e+00 , -2.69294104018625e-01 ,  1.82226498360330e+00 ), (  6.17819997066727e+00 , -1.18922585352062e-01 ,  3.08730409705415e+00 ), (  7.15839369415653e+00 , -3.26081276239317e-01 ,  4.29289707258867e+00 ), (  5.30140732164225e+00 ,  1.11525760659848e+00 ,  3.29660832093321e+00 ), (  4.09563360084175e+00 ,  1.06198925177721e+00 ,  3.62828711379519e+00 ), (  5.87628142275448e+00 ,  2.29260416098295e+00 ,  2.98123131140797e+00 ), (  5.21461212463495e+00 ,  3.59576743915649e+00 ,  2.88362406780732e+00 ), (  6.33841023238199e+00 ,  4.58549633824642e+00 ,  2.45478769693888e+00 ), (  3.90032731528937e+00 ,  3.73133228488110e+00 ,  2.02125381715923e+00 ), (  2.89255651494714e+00 ,  4.11737441114465e+00 ,  2.54429236626012e+00 ), (  3.83356882425037e+00 ,  3.24142730507447e+00 ,  7.69061966445767e-01 ), (  2.67252484262143e+00 ,  3.15034995420553e+00 , -9.51496895508225e-02 ), (  3.04369939118193e+00 ,  2.72067318755565e+00 , -1.59666058085304e+00 ), (  1.60113592967078e+00 ,  2.15519099674224e+00 ,  5.80071804456076e-01 ), (  4.38240041119901e-01 ,  2.46262336976879e+00 ,  5.48980991334079e-01 ), (  1.96959368088953e+00 ,  1.01234376536455e+00 ,  1.05408760152221e+00 ), (  1.15807993418597e+00 ,  2.06042343395636e-02 ,  1.69020108367558e+00 ), (  2.01540951886049e+00 , -1.17487180030149e+00 ,  2.01894428622946e+00 ), (  5.24663015581007e-01 ,  6.06965654388053e-01 ,  2.98277511565960e+00 ), ( -6.70091636820477e-01 ,  3.67973696398877e-01 ,  3.18020094552207e+00 ), (  1.30678882139017e+00 ,  1.32183553100694e+00 ,  3.83074937761609e+00 ), (  8.42480492065935e-01 ,  1.91297367485748e+00 ,  5.06403257253622e+00 ), (  2.04676600763386e+00 ,  2.59577116983262e+00 ,  5.62384874446350e+00 ), ( -3.60187962065452e-01 ,  2.91906438707605e+00 ,  4.98365392120015e+00 ), ( -1.17173739380431e+00 ,  3.03291119872267e+00 ,  5.90558861048476e+00 ), ( -4.24942864299879e-01 ,  3.68185527221630e+00 ,  3.85350813056666e+00 ), ( -1.47667798663298e+00 ,  4.57531645519427e+00 ,  3.53820386981816e+00 ), ( -7.50485901509571e-01 ,  5.38790647509149e+00 ,  2.41552070759660e+00 ), ( -2.73259922857375e+00 ,  3.89276029477454e+00 ,  2.93094623652956e+00 ), ( -3.84966920894560e+00 ,  4.43165634430076e+00 ,  2.84648308433646e+00 ), ( -2.58607921786046e+00 ,  2.61135604056535e+00 ,  2.48458862212576e+00 ), ( -3.71575189353043e+00 ,  1.91132888948723e+00 ,  2.06114453689343e+00 ), ( -3.41464867152714e+00 ,  8.19463186795656e-01 ,  9.77744520824400e-01 ), ( -4.30317263798616e+00 ,  1.08870954003847e+00 ,  3.23703847428725e+00 ), ( -5.53930210531588e+00 ,  9.09235310273094e-01 ,  3.34117073165080e+00 ), ( -3.45825411873271e+00 ,  6.41907326842739e-01 ,  4.14489107139214e+00 ), ( -3.77964154389490e+00 ,  8.99884693047571e-02 ,  5.48280131463119e+00 ), ( -2.40241948018949e+00 , -3.87812824665575e-01 ,  6.14622445774217e+00 ), ( -4.47118005780455e+00 ,  9.94760153779481e-01 ,  6.41957195336128e+00 ), ( -5.32307757703637e+00 ,  6.03902619770999e-01 ,  7.18625074294096e+00 ), ( -6.29473276809766e+00 ,  3.55390365365507e+00 ,  6.70309262515356e+00 ), ( -6.91269406186489e+00 ,  4.29872080475097e+00 ,  7.41940655795881e+00 ), ( -6.74359627925831e+00 ,  3.20873680426871e+00 ,  5.51467328326202e+00 ), ( -4.09220742797595e+00 ,  2.30305792852368e+00 ,  6.48263397793547e+00 ), ( -4.90008080100881e+00 ,  3.22721176264580e+00 ,  7.21307955904248e+00 ), ( -4.08321878774328e+00 ,  4.52152209517614e+00 ,  7.27520162172180e+00 ) }
+colvars: Step 7, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 7, atom_groups_ids[size = 0] = 
+colvars: Step 7, atom_groups_refcount[size = 0] = 
+colvars: Step 7, atom_groups_masses[size = 0] = 
+colvars: Step 7, atom_groups_charges[size = 0] = 
+colvars: Step 7, atom_groups_coms[size = 0] = 
+colvars: Step 7, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 7, volmaps_ids[size = 0] = 
+colvars: Step 7, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 7
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   [1/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = group1, cvc = 0
+colvars:   [3/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = group2, cvc = 0
+colvars:   Calculating colvar "group1", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar components.
+colvars:     Colvar component no. 1 within colvar "group1" has value (  8.37190106763982e+00 ,  4.37561116084561e-02 , -7.59489305159392e-01 ,  6.99146655294224e+00 , -5.11033157667386e-01 , -6.45977286460864e-01 ,  6.25196208599282e+00 , -2.69117916729808e-01 ,  6.70520250332210e-01 ,  4.99199738915039e+00 , -2.05118307397508e-01 ,  6.72732800889520e-01 ).
+colvars:   [2/4]: calc_colvars_items_smp(), first = 3, last = 3, cv = fitting_group1, cvc = 0
+colvars:   Calculating colvar "group2", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:     Colvar component no. 1 within colvar "group2" has value (  6.90292565485735e+00 , -2.69294104018625e-01 ,  1.82226498360330e+00 ,  6.17819997066727e+00 , -1.18922585352062e-01 ,  3.08730409705415e+00 ,  5.30140732164225e+00 ,  1.11525760659848e+00 ,  3.29660832093321e+00 ,  4.09563360084175e+00 ,  1.06198925177721e+00 ,  3.62828711379519e+00 ).
+colvars:   Calculating gradients of colvar "group1".
+colvars:   Calculating gradients of colvar "group2".
+colvars:   Calculating colvar "fitting_group1", components 0 through 1.
+colvars:     Colvar component no. 1 within colvar "one" has value ( -3.31520710742130e-01 ,  4.70585069947745e-03 ,  9.43436205219106e-01 ).
+colvars:   Calculating gradients of colvar "one".
+colvars:     Calculating fit gradients.
+colvars:   Calculating colvar components.
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating gradients of colvar "group1".
+colvars:   Done calculating colvar "group1".
+colvars:     Done calculating gradients of colvar "group2".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:   Done calculating colvar "group2".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Colvar component no. 1 within colvar "fitting_group1" has value (  8.37190106763982e+00 ,  4.37561116084561e-02 , -7.59489305159392e-01 ,  6.99146655294224e+00 , -5.11033157667386e-01 , -6.45977286460864e-01 ,  7.04360578585032e+00 , -2.02253210321486e+00 , -1.00475508697818e+00 ,  6.25196208599282e+00 , -2.69117916729808e-01 ,  6.70520250332210e-01 ,  4.99199738915039e+00 , -2.05118307397508e-01 ,  6.72732800889520e-01 ,  6.90292565485735e+00 , -2.69294104018625e-01 ,  1.82226498360330e+00 ,  6.17819997066727e+00 , -1.18922585352062e-01 ,  3.08730409705415e+00 ,  7.15839369415653e+00 , -3.26081276239317e-01 ,  4.29289707258867e+00 ,  5.30140732164225e+00 ,  1.11525760659848e+00 ,  3.29660832093321e+00 ,  4.09563360084175e+00 ,  1.06198925177721e+00 ,  3.62828711379519e+00 ,  5.87628142275448e+00 ,  2.29260416098295e+00 ,  2.98123131140797e+00 ,  5.21461212463495e+00 ,  3.59576743915649e+00 ,  2.88362406780732e+00 ,  6.33841023238199e+00 ,  4.58549633824642e+00 ,  2.45478769693888e+00 ,  3.90032731528937e+00 ,  3.73133228488110e+00 ,  2.02125381715923e+00 ,  2.89255651494714e+00 ,  4.11737441114465e+00 ,  2.54429236626012e+00 ,  3.83356882425037e+00 ,  3.24142730507447e+00 ,  7.69061966445767e-01 ,  2.67252484262143e+00 ,  3.15034995420553e+00 , -9.51496895508225e-02 ,  3.04369939118193e+00 ,  2.72067318755565e+00 , -1.59666058085304e+00 ,  1.60113592967078e+00 ,  2.15519099674224e+00 ,  5.80071804456076e-01 ,  4.38240041119901e-01 ,  2.46262336976879e+00 ,  5.48980991334079e-01 ,  1.96959368088953e+00 ,  1.01234376536455e+00 ,  1.05408760152221e+00 ,  1.15807993418597e+00 ,  2.06042343395636e-02 ,  1.69020108367558e+00 ,  2.01540951886049e+00 , -1.17487180030149e+00 ,  2.01894428622946e+00 ,  5.24663015581007e-01 ,  6.06965654388053e-01 ,  2.98277511565960e+00 , -6.70091636820477e-01 ,  3.67973696398877e-01 ,  3.18020094552207e+00 ,  1.30678882139017e+00 ,  1.32183553100694e+00 ,  3.83074937761609e+00 ,  8.42480492065935e-01 ,  1.91297367485748e+00 ,  5.06403257253622e+00 ,  2.04676600763386e+00 ,  2.59577116983262e+00 ,  5.62384874446350e+00 , -3.60187962065452e-01 ,  2.91906438707605e+00 ,  4.98365392120015e+00 , -1.17173739380431e+00 ,  3.03291119872267e+00 ,  5.90558861048476e+00 , -4.24942864299879e-01 ,  3.68185527221630e+00 ,  3.85350813056666e+00 , -1.47667798663298e+00 ,  4.57531645519427e+00 ,  3.53820386981816e+00 , -7.50485901509571e-01 ,  5.38790647509149e+00 ,  2.41552070759660e+00 , -2.73259922857375e+00 ,  3.89276029477454e+00 ,  2.93094623652956e+00 , -3.84966920894560e+00 ,  4.43165634430076e+00 ,  2.84648308433646e+00 , -2.58607921786046e+00 ,  2.61135604056535e+00 ,  2.48458862212576e+00 , -3.71575189353043e+00 ,  1.91132888948723e+00 ,  2.06114453689343e+00 , -3.41464867152714e+00 ,  8.19463186795656e-01 ,  9.77744520824400e-01 , -4.30317263798616e+00 ,  1.08870954003847e+00 ,  3.23703847428725e+00 , -5.53930210531588e+00 ,  9.09235310273094e-01 ,  3.34117073165080e+00 , -3.45825411873271e+00 ,  6.41907326842739e-01 ,  4.14489107139214e+00 , -3.77964154389490e+00 ,  8.99884693047571e-02 ,  5.48280131463119e+00 , -2.40241948018949e+00 , -3.87812824665575e-01 ,  6.14622445774217e+00 , -4.47118005780455e+00 ,  9.94760153779481e-01 ,  6.41957195336128e+00 , -5.32307757703637e+00 ,  6.03902619770999e-01 ,  7.18625074294096e+00 , -6.29473276809766e+00 ,  3.55390365365507e+00 ,  6.70309262515356e+00 , -6.91269406186489e+00 ,  4.29872080475097e+00 ,  7.41940655795881e+00 , -6.74359627925831e+00 ,  3.20873680426871e+00 ,  5.51467328326202e+00 , -4.09220742797595e+00 ,  2.30305792852368e+00 ,  6.48263397793547e+00 , -4.90008080100881e+00 ,  3.22721176264580e+00 ,  7.21307955904248e+00 , -4.08321878774328e+00 ,  4.52152209517614e+00 ,  7.27520162172180e+00 ).
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:   Calculating gradients of colvar "fitting_group1".
+colvars:     Done calculating gradients of colvar "fitting_group1".
+colvars:   Done calculating colvar "fitting_group1".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Calculating fit gradients.
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value ( -3.31520710742130e-01 ,  4.70585069947745e-03 ,  9.43436205219106e-01 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "group1"'s properties.
+colvars:   Colvar "group1" has value (  8.37190106763982e+00 ,  4.37561116084561e-02 , -7.59489305159392e-01 ,  6.99146655294224e+00 , -5.11033157667386e-01 , -6.45977286460864e-01 ,  6.25196208599282e+00 , -2.69117916729808e-01 ,  6.70520250332210e-01 ,  4.99199738915039e+00 , -2.05118307397508e-01 ,  6.72732800889520e-01 ).
+colvars:   Done calculating colvar "group1"'s properties.
+colvars:   Calculating colvar "group2"'s properties.
+colvars:   Colvar "group2" has value (  6.90292565485735e+00 , -2.69294104018625e-01 ,  1.82226498360330e+00 ,  6.17819997066727e+00 , -1.18922585352062e-01 ,  3.08730409705415e+00 ,  5.30140732164225e+00 ,  1.11525760659848e+00 ,  3.29660832093321e+00 ,  4.09563360084175e+00 ,  1.06198925177721e+00 ,  3.62828711379519e+00 ).
+colvars:   Done calculating colvar "group2"'s properties.
+colvars:   Calculating colvar "fitting_group1"'s properties.
+colvars:   Colvar "fitting_group1" has value (  8.37190106763982e+00 ,  4.37561116084561e-02 , -7.59489305159392e-01 ,  6.99146655294224e+00 , -5.11033157667386e-01 , -6.45977286460864e-01 ,  7.04360578585032e+00 , -2.02253210321486e+00 , -1.00475508697818e+00 ,  6.25196208599282e+00 , -2.69117916729808e-01 ,  6.70520250332210e-01 ,  4.99199738915039e+00 , -2.05118307397508e-01 ,  6.72732800889520e-01 ,  6.90292565485735e+00 , -2.69294104018625e-01 ,  1.82226498360330e+00 ,  6.17819997066727e+00 , -1.18922585352062e-01 ,  3.08730409705415e+00 ,  7.15839369415653e+00 , -3.26081276239317e-01 ,  4.29289707258867e+00 ,  5.30140732164225e+00 ,  1.11525760659848e+00 ,  3.29660832093321e+00 ,  4.09563360084175e+00 ,  1.06198925177721e+00 ,  3.62828711379519e+00 ,  5.87628142275448e+00 ,  2.29260416098295e+00 ,  2.98123131140797e+00 ,  5.21461212463495e+00 ,  3.59576743915649e+00 ,  2.88362406780732e+00 ,  6.33841023238199e+00 ,  4.58549633824642e+00 ,  2.45478769693888e+00 ,  3.90032731528937e+00 ,  3.73133228488110e+00 ,  2.02125381715923e+00 ,  2.89255651494714e+00 ,  4.11737441114465e+00 ,  2.54429236626012e+00 ,  3.83356882425037e+00 ,  3.24142730507447e+00 ,  7.69061966445767e-01 ,  2.67252484262143e+00 ,  3.15034995420553e+00 , -9.51496895508225e-02 ,  3.04369939118193e+00 ,  2.72067318755565e+00 , -1.59666058085304e+00 ,  1.60113592967078e+00 ,  2.15519099674224e+00 ,  5.80071804456076e-01 ,  4.38240041119901e-01 ,  2.46262336976879e+00 ,  5.48980991334079e-01 ,  1.96959368088953e+00 ,  1.01234376536455e+00 ,  1.05408760152221e+00 ,  1.15807993418597e+00 ,  2.06042343395636e-02 ,  1.69020108367558e+00 ,  2.01540951886049e+00 , -1.17487180030149e+00 ,  2.01894428622946e+00 ,  5.24663015581007e-01 ,  6.06965654388053e-01 ,  2.98277511565960e+00 , -6.70091636820477e-01 ,  3.67973696398877e-01 ,  3.18020094552207e+00 ,  1.30678882139017e+00 ,  1.32183553100694e+00 ,  3.83074937761609e+00 ,  8.42480492065935e-01 ,  1.91297367485748e+00 ,  5.06403257253622e+00 ,  2.04676600763386e+00 ,  2.59577116983262e+00 ,  5.62384874446350e+00 , -3.60187962065452e-01 ,  2.91906438707605e+00 ,  4.98365392120015e+00 , -1.17173739380431e+00 ,  3.03291119872267e+00 ,  5.90558861048476e+00 , -4.24942864299879e-01 ,  3.68185527221630e+00 ,  3.85350813056666e+00 , -1.47667798663298e+00 ,  4.57531645519427e+00 ,  3.53820386981816e+00 , -7.50485901509571e-01 ,  5.38790647509149e+00 ,  2.41552070759660e+00 , -2.73259922857375e+00 ,  3.89276029477454e+00 ,  2.93094623652956e+00 , -3.84966920894560e+00 ,  4.43165634430076e+00 ,  2.84648308433646e+00 , -2.58607921786046e+00 ,  2.61135604056535e+00 ,  2.48458862212576e+00 , -3.71575189353043e+00 ,  1.91132888948723e+00 ,  2.06114453689343e+00 , -3.41464867152714e+00 ,  8.19463186795656e-01 ,  9.77744520824400e-01 , -4.30317263798616e+00 ,  1.08870954003847e+00 ,  3.23703847428725e+00 , -5.53930210531588e+00 ,  9.09235310273094e-01 ,  3.34117073165080e+00 , -3.45825411873271e+00 ,  6.41907326842739e-01 ,  4.14489107139214e+00 , -3.77964154389490e+00 ,  8.99884693047571e-02 ,  5.48280131463119e+00 , -2.40241948018949e+00 , -3.87812824665575e-01 ,  6.14622445774217e+00 , -4.47118005780455e+00 ,  9.94760153779481e-01 ,  6.41957195336128e+00 , -5.32307757703637e+00 ,  6.03902619770999e-01 ,  7.18625074294096e+00 , -6.29473276809766e+00 ,  3.55390365365507e+00 ,  6.70309262515356e+00 , -6.91269406186489e+00 ,  4.29872080475097e+00 ,  7.41940655795881e+00 , -6.74359627925831e+00 ,  3.20873680426871e+00 ,  5.51467328326202e+00 , -4.09220742797595e+00 ,  2.30305792852368e+00 ,  6.48263397793547e+00 , -4.90008080100881e+00 ,  3.22721176264580e+00 ,  7.21307955904248e+00 , -4.08321878774328e+00 ,  4.52152209517614e+00 ,  7.27520162172180e+00 ).
+colvars:   Done calculating colvar "fitting_group1"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( 67.4123 , 6.74123 , 13.4825 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( 67.4123 , 6.74123 , 13.4825 ) to colvar "one".
+colvars: Adding total bias energy: 58.4943
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "group1".
+colvars:   Done updating colvar "group1".
+colvars:   Updating colvar "group2".
+colvars:   Done updating colvar "group2".
+colvars:   Updating colvar "fitting_group1".
+colvars:   Done updating colvar "fitting_group1".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( 67.4123 , 6.74123 , 13.4825 )
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( -5.22401 , -0.608175 , -1.69203 )
+colvars:   ( -4.47959 , -0.52151 , -1.45092 )
+colvars:   ( -4.47959 , -0.52151 , -1.45092 )
+colvars:   ( -5.96694 , -0.694666 , -1.93266 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.969539 , 0.208103 , 0.693641 )
+colvars:   ( 0.838189 , 0.285384 , 0.72106 )
+colvars:   ( 0.822485 , 0.277273 , 0.700551 )
+colvars:   ( 0.714411 , 0.287569 , 0.650053 )
+colvars:   ( 0.701391 , 0.215928 , 0.544054 )
+colvars:   ( 0.618529 , 0.371905 , 0.70835 )
+colvars:   ( 0.499675 , 0.388375 , 0.659873 )
+colvars:   ( 0.414726 , 0.494126 , 0.754062 )
+colvars:   ( 0.410754 , 0.340762 , 0.541435 )
+colvars:   ( 0.371865 , 0.296557 , 0.457583 )
+colvars:   ( 0.380069 , 0.346068 , 0.530364 )
+colvars:   ( 0.302786 , 0.300114 , 0.42116 )
+colvars:   ( 0.274604 , 0.330939 , 0.446571 )
+colvars:   ( 0.371879 , 0.193977 , 0.316959 )
+colvars:   ( 0.307341 , 0.147836 , 0.215119 )
+colvars:   ( 0.507205 , 0.15282 , 0.341441 )
+colvars:   ( 0.587324 , 0.0535654 , 0.253269 )
+colvars:   ( 0.730489 , 0.0294919 , 0.305857 )
+colvars:   ( 0.595229 , 0.0198484 , 0.211771 )
+colvars:   ( 0.577952 , -0.0501319 , 0.105502 )
+colvars:   ( 0.616797 , 0.0719077 , 0.296035 )
+colvars:   ( 0.613536 , 0.0551863 , 0.271162 )
+colvars:   ( 0.65243 , 0.125158 , 0.390343 )
+colvars:   ( 0.476312 , 0.0613334 , 0.197549 )
+colvars:   ( 0.468277 , 0.00135988 , 0.110525 )
+colvars:   ( 0.364422 , 0.132876 , 0.228735 )
+colvars:   ( 0.227244 , 0.143346 , 0.161076 )
+colvars:   ( 0.12693 , 0.236441 , 0.22873 )
+colvars:   ( 0.197289 , 0.0636863 , 0.0339587 )
+colvars:   ( 0.142542 , 0.0253974 , -0.051264 )
+colvars:   ( 0.235828 , 0.0351586 , 0.0178898 )
+colvars:   ( 0.221545 , -0.0433218 , -0.0982416 )
+colvars:   ( 0.262089 , -0.0479795 , -0.0803878 )
+colvars:   ( 0.303916 , -0.136442 , -0.176658 )
+colvars:   ( 0.255654 , -0.193332 , -0.283505 )
+colvars:   ( 0.430083 , -0.153433 , -0.124522 )
+colvars:   ( 0.514734 , -0.23524 , -0.186065 )
+colvars:   ( 0.658793 , -0.239108 , -0.105241 )
+colvars:   ( 0.461157 , -0.238983 , -0.223229 )
+colvars:   ( 0.467064 , -0.312298 , -0.320208 )
+colvars:   ( 0.406366 , -0.159055 , -0.146409 )
+colvars:   ( 0.345206 , -0.151188 , -0.172188 )
+colvars:   ( 0.325848 , -0.0571261 , -0.0548084 )
+colvars:   ( 0.209793 , -0.159639 , -0.264731 )
+colvars:   ( 0.182211 , -0.204366 , -0.34254 )
+colvars:   ( -0.00901934 , -0.208228 , -0.462163 )
+colvars:   ( -0.108902 , -0.226648 , -0.547132 )
+colvars:   ( 0.102335 , -0.263333 , -0.471135 )
+colvars:   ( 0.120813 , -0.115575 , -0.25752 )
+colvars:   ( -0.0101266 , -0.119347 , -0.340975 )
+colvars:   ( -0.107481 , -0.0318559 , -0.279233 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( 5.22401 , 0.608175 , 1.69203 )
+colvars:   ( 4.47959 , 0.52151 , 1.45092 )
+colvars:   ( 4.47959 , 0.52151 , 1.45092 )
+colvars:   ( 5.96694 , 0.694666 , 1.93266 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( -0.672527 , -0.0865473 , -0.42629 )
+colvars:   ( -0.602916 , -0.175161 , -0.39606 )
+colvars:   ( -0.552432 , -0.151613 , -0.334472 )
+colvars:   ( -0.556549 , -0.205096 , -0.362785 )
+colvars:   ( -0.546196 , -0.142532 , -0.324075 )
+colvars:   ( -0.526227 , -0.303532 , -0.376647 )
+colvars:   ( -0.48661 , -0.347122 , -0.356352 )
+colvars:   ( -0.459978 , -0.461752 , -0.381254 )
+colvars:   ( -0.418678 , -0.309839 , -0.270948 )
+colvars:   ( -0.411853 , -0.283195 , -0.252025 )
+colvars:   ( -0.367782 , -0.303818 , -0.21686 )
+colvars:   ( -0.303048 , -0.264843 , -0.13392 )
+colvars:   ( -0.252986 , -0.280671 , -0.0905431 )
+colvars:   ( -0.326543 , -0.154715 , -0.107887 )
+colvars:   ( -0.291613 , -0.123893 , -0.0587098 )
+colvars:   ( -0.3887 , -0.0929944 , -0.142741 )
+colvars:   ( -0.419999 , 0.0119261 , -0.126936 )
+colvars:   ( -0.478487 , 0.0633397 , -0.162743 )
+colvars:   ( -0.457862 , 0.0277721 , -0.157992 )
+colvars:   ( -0.445518 , 0.0880883 , -0.118288 )
+colvars:   ( -0.502997 , -0.0297556 , -0.229532 )
+colvars:   ( -0.536913 , -0.0315019 , -0.264552 )
+colvars:   ( -0.588884 , -0.10103 , -0.348412 )
+colvars:   ( -0.476968 , -0.0641437 , -0.218795 )
+colvars:   ( -0.483293 , -0.0173508 , -0.204042 )
+colvars:   ( -0.415536 , -0.143701 , -0.192731 )
+colvars:   ( -0.350131 , -0.177687 , -0.14207 )
+colvars:   ( -0.294076 , -0.274062 , -0.12903 )
+colvars:   ( -0.307385 , -0.100239 , -0.0639435 )
+colvars:   ( -0.290994 , -0.0807683 , -0.0386053 )
+colvars:   ( -0.289947 , -0.05214 , -0.0246159 )
+colvars:   ( -0.253934 , 0.027431 , 0.0476745 )
+colvars:   ( -0.235193 , 0.0558913 , 0.0794448 )
+colvars:   ( -0.302582 , 0.120074 , 0.0404226 )
+colvars:   ( -0.273225 , 0.164276 , 0.0900191 )
+colvars:   ( -0.378968 , 0.150547 , -0.0229066 )
+colvars:   ( -0.432483 , 0.231952 , -0.0401464 )
+colvars:   ( -0.511737 , 0.256637 , -0.108986 )
+colvars:   ( -0.440778 , 0.210426 , -0.0582424 )
+colvars:   ( -0.445595 , 0.275131 , -0.0338755 )
+colvars:   ( -0.441988 , 0.117945 , -0.101239 )
+colvars:   ( -0.445394 , 0.085401 , -0.119376 )
+colvars:   ( -0.465634 , -0.0140789 , -0.184741 )
+colvars:   ( -0.371044 , 0.0727693 , -0.0500422 )
+colvars:   ( -0.372679 , 0.100541 , -0.0391477 )
+colvars:   ( -0.198004 , 0.106783 , 0.139968 )
+colvars:   ( -0.142938 , 0.108293 , 0.196227 )
+colvars:   ( -0.231054 , 0.184364 , 0.141655 )
+colvars:   ( -0.303616 , 0.029108 , -0.00171098 )
+colvars:   ( -0.229503 , 0.0140142 , 0.0662712 )
+colvars:   ( -0.170151 , -0.0747861 , 0.0860621 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 7.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: colvarmodule::end_of_step(), step = 7.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "group1".
+colvars:   End of step for colvar "group2".
+colvars:   End of step for colvar "fitting_group1".
+colvars: ----------------------------------------------------------------------
+colvars: Step 7, atoms_new_colvar_forces = { ( -4.92699883197614e+00 , -4.86618724078052e-01 , -1.42467913094181e+00 ), ( -4.24431483555213e+00 , -4.11287219671329e-01 , -1.12591650522093e+00 ), ( -4.32172548846806e+00 , -4.39036591639196e-01 , -1.16364704256842e+00 ), ( -5.81174639582869e+00 , -6.21270459094370e-01 , -1.71268334398654e+00 ), (  2.70052898658315e-01 ,  1.25659362376525e-01 ,  3.66079747178291e-01 ), (  5.31631328128861e+00 ,  6.76547546607386e-01 ,  2.02373389034186e+00 ), (  4.49265382843113e+00 ,  5.62763039892953e-01 ,  1.75443622150832e+00 ), ( -4.52524431744932e-02 ,  3.23732624357328e-02 ,  3.72808324782638e-01 ), (  4.47166464129130e+00 ,  5.52432741893097e-01 ,  1.72140285504558e+00 ), (  5.92695336328533e+00 ,  7.08027654029380e-01 ,  2.13821958782846e+00 ), (  1.22878489801734e-02 ,  4.22497951376943e-02 ,  3.13503913694177e-01 ), ( -2.62484217107173e-04 ,  3.52714054790649e-02 ,  2.87239453324821e-01 ), (  2.16185923554538e-02 ,  5.02681587839578e-02 ,  3.56027588063913e-01 ), (  4.53355603635980e-02 ,  3.92619305021430e-02 ,  2.09072043074313e-01 ), (  1.57281166857478e-02 ,  2.39434706755070e-02 ,  1.56409280914787e-01 ), (  1.18504415282576e-01 ,  5.98253385749289e-02 ,  1.98700017301344e-01 ), (  1.67324793120046e-01 ,  6.54914977375688e-02 ,  1.26332799629771e-01 ), (  2.52001495399523e-01 ,  9.28315906323536e-02 ,  1.43114686396074e-01 ), (  1.37367087737100e-01 ,  4.76204952545460e-02 ,  5.37785095330312e-02 ), (  1.32434327972042e-01 ,  3.79563375141697e-02 , -1.27851195363125e-02 ), (  1.13800086301131e-01 ,  4.21520983496086e-02 ,  6.65034147195922e-02 ), (  7.66233001267707e-02 ,  2.36844621949030e-02 ,  6.61017092669614e-03 ), (  6.35464049324757e-02 ,  2.41279804304955e-02 ,  4.19305974577354e-02 ), ( -6.55479027328432e-04 , -2.81034241410720e-03 , -2.12460458791061e-02 ), ( -1.50159753928555e-02 , -1.59909609765167e-02 , -9.35172506680649e-02 ), ( -5.11137193793151e-02 , -1.08257415609619e-02 ,  3.60045413260593e-02 ), ( -1.22887211874929e-01 , -3.43411097624845e-02 ,  1.90056983032946e-02 ), ( -1.67146847611439e-01 , -3.76210820417883e-02 ,  9.97006441348429e-02 ), ( -1.10096542309538e-01 , -3.65524061995518e-02 , -2.99848532408046e-02 ), ( -1.48452289187343e-01 , -5.53708545005314e-02 , -8.98692329159941e-02 ), ( -5.41184858954967e-02 , -1.69813649118323e-02 , -6.72612538257950e-03 ), ( -3.23888681510061e-02 , -1.58907664148986e-02 , -5.05670848859939e-02 ), (  2.68951404023747e-02 ,  7.91176868470593e-03 , -9.42971094339551e-04 ), (  1.33386914111683e-03 , -1.63679234867106e-02 , -1.36235044052652e-01 ), ( -1.75709611069120e-02 , -2.90564481287763e-02 , -1.93485892842965e-01 ), (  5.11152898928713e-02 , -2.88642876811310e-03 , -1.47428542727451e-01 ), (  8.22513316859267e-02 , -3.28838801100539e-03 , -2.26211728774532e-01 ), (  1.47055774923415e-01 ,  1.75298052307391e-02 , -2.14226510447514e-01 ), (  2.03786775835960e-02 , -2.85571087585229e-02 , -2.81471070714635e-01 ), (  2.14693175798356e-02 , -3.71677411212247e-02 , -3.54083216026652e-01 ), ( -3.56223109084824e-02 , -4.11100708189845e-02 , -2.47647777397812e-01 ), ( -1.00187991162661e-01 , -6.57867228273436e-02 , -2.91564544866084e-01 ), ( -1.39786410977202e-01 , -7.12049629450578e-02 , -2.39549659977143e-01 ), ( -1.61250801320601e-01 , -8.68693877612319e-02 , -3.14773680781064e-01 ), ( -1.90468083862388e-01 , -1.03825257324807e-01 , -3.81687741360248e-01 ), ( -2.07023287438830e-01 , -1.01445134203992e-01 , -3.22194905697269e-01 ), ( -2.51839889257839e-01 , -1.18355459820924e-01 , -3.50904477214909e-01 ), ( -1.28719504995320e-01 , -7.89690629367549e-02 , -3.29479510394179e-01 ), ( -1.82802921447344e-01 , -8.64668811244112e-02 , -2.59230783675944e-01 ), ( -2.39630021885021e-01 , -1.05333163037167e-01 , -2.74703626973197e-01 ), ( -2.77631361011988e-01 , -1.06641978076813e-01 , -1.93170565240454e-01 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 7, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 7, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: getnumatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: Executing script function "cv_getnumatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: getnumactiveatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: Executing script function "cv_getnumactiveatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: getnumactiveatomgroups
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: Executing script function "cv_getnumactiveatomgroups"
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 8
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 8, atoms_ids[size = 51] = { 0, 3, 9, 10, 5, 11, 13, 15, 19, 20, 21, 23, 25, 29, 30, 31, 33, 35, 39, 40, 41, 43, 45, 49, 50, 51, 53, 55, 59, 60, 61, 63, 65, 69, 70, 71, 73, 75, 79, 80, 81, 83, 85, 89, 90, 91, 92, 93, 96, 98, 100 }
+colvars: Step 8, atoms_refcount[size = 51] = { 5, 5, 5, 5, 3, 5, 5, 3, 5, 5, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3 }
+colvars: Step 8, atoms_masses[size = 51] = { 14.007, 12.011, 12.011, 15.999, 12.011, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011, 12.011 }
+colvars: Step 8, atoms_charges[size = 51] = { -0.62, -0.1, 0.51, -0.51, -0.27, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, 0.07, -0.27 }
+colvars: Step 8, atoms_positions[size = 51] = { (  8.36380148584633e+00 ,  4.39061391653765e-02 , -7.61565889180621e-01 ), (  6.99090347971702e+00 , -5.17205687669704e-01 , -6.41814118827945e-01 ), (  6.24611624405088e+00 , -2.75355508143864e-01 ,  6.75237715535789e-01 ), (  4.98825510188857e+00 , -2.03217727679501e-01 ,  6.77731615963053e-01 ), (  7.04534836653206e+00 , -2.02448407054308e+00 , -9.98404589097309e-01 ), (  6.90248968807012e+00 , -2.68879634309547e-01 ,  1.82933785588394e+00 ), (  6.17945405952814e+00 , -1.17847766608153e-01 ,  3.10133380017129e+00 ), (  7.14902591067445e+00 , -3.29049307138878e-01 ,  4.28994950397455e+00 ), (  5.29842920421599e+00 ,  1.11403514066913e+00 ,  3.30174526439615e+00 ), (  4.10085967460815e+00 ,  1.05890309358596e+00 ,  3.63196301028956e+00 ), (  5.87629272107495e+00 ,  2.28299099600567e+00 ,  2.98584493482321e+00 ), (  5.21291617904918e+00 ,  3.59559442159943e+00 ,  2.88533141464119e+00 ), (  6.33882182249135e+00 ,  4.57468922568852e+00 ,  2.45117186603165e+00 ), (  3.90270903183939e+00 ,  3.73544171710473e+00 ,  2.02251051274607e+00 ), (  2.88279978105576e+00 ,  4.11937815033797e+00 ,  2.53992315236496e+00 ), (  3.83995777165251e+00 ,  3.24086082368063e+00 ,  7.64404324467284e-01 ), (  2.67305748498782e+00 ,  3.13734293346480e+00 , -9.85910588833170e-02 ), (  3.04129456288167e+00 ,  2.72016520151402e+00 , -1.59377513008085e+00 ), (  1.59116028395355e+00 ,  2.15957458460487e+00 ,  5.75180933236148e-01 ), (  4.39907657454557e-01 ,  2.47026745569223e+00 ,  5.45422219368124e-01 ), (  1.97014376172849e+00 ,  1.01068814224053e+00 ,  1.05609809458750e+00 ), (  1.16448374596575e+00 ,  2.70512316447285e-02 ,  1.69098165565567e+00 ), (  2.01606322025152e+00 , -1.16883486837498e+00 ,  2.01706394316924e+00 ), (  5.30011405833675e-01 ,  6.09134351990563e-01 ,  2.97330241396327e+00 ), ( -6.67074004134921e-01 ,  3.64344491997748e-01 ,  3.17811611541346e+00 ), (  1.31160462125396e+00 ,  1.32575550905386e+00 ,  3.83311107606156e+00 ), (  8.47983856956386e-01 ,  1.91928984360101e+00 ,  5.05871618317316e+00 ), (  2.04112429756780e+00 ,  2.59938027721393e+00 ,  5.62530545703922e+00 ), ( -3.59731401881105e-01 ,  2.91849204256345e+00 ,  4.98263934846755e+00 ), ( -1.16959039530870e+00 ,  3.03621836564236e+00 ,  5.90593087889633e+00 ), ( -4.33167500245590e-01 ,  3.67383388380730e+00 ,  3.85055944875870e+00 ), ( -1.47964036329859e+00 ,  4.56877461658980e+00 ,  3.53722022403730e+00 ), ( -7.46037561806663e-01 ,  5.39024276065731e+00 ,  2.41926930155664e+00 ), ( -2.74001319544020e+00 ,  3.89049308176989e+00 ,  2.92851186870193e+00 ), ( -3.84678155103800e+00 ,  4.43736309769519e+00 ,  2.84260902125762e+00 ), ( -2.59051556066129e+00 ,  2.61364264511348e+00 ,  2.47899855467404e+00 ), ( -3.71606996116065e+00 ,  1.90935949382654e+00 ,  2.05530426056400e+00 ), ( -3.41600082364528e+00 ,  8.27113821984746e-01 ,  9.69311501518656e-01 ), ( -4.29866877430971e+00 ,  1.08257130745408e+00 ,  3.24213293255095e+00 ), ( -5.53992830490405e+00 ,  9.02331427755674e-01 ,  3.33902124343832e+00 ), ( -3.45177922141792e+00 ,  6.46615632694836e-01 ,  4.14053791760893e+00 ), ( -3.77976929413120e+00 ,  8.29295553901299e-02 ,  5.48290176368017e+00 ), ( -2.39661097592831e+00 , -3.76598220818232e-01 ,  6.15054540772288e+00 ), ( -4.47289527207232e+00 ,  9.92990867028161e-01 ,  6.42192392244427e+00 ), ( -5.32344337905715e+00 ,  6.05889648480862e-01 ,  7.18833411462202e+00 ), ( -6.29103911668904e+00 ,  3.55674366561199e+00 ,  6.70440856281332e+00 ), ( -6.91267479614233e+00 ,  4.29682099619191e+00 ,  7.42137030682990e+00 ), ( -6.74199032214353e+00 ,  3.20851202494557e+00 ,  5.51747586064245e+00 ), ( -4.09726679864892e+00 ,  2.30320061945396e+00 ,  6.48259584656277e+00 ), ( -4.89314801165446e+00 ,  3.22111514411689e+00 ,  7.21280775033448e+00 ), ( -4.08728743975958e+00 ,  4.53185546978033e+00 ,  7.27937324449132e+00 ) }
+colvars: Step 8, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 8, atom_groups_ids[size = 0] = 
+colvars: Step 8, atom_groups_refcount[size = 0] = 
+colvars: Step 8, atom_groups_masses[size = 0] = 
+colvars: Step 8, atom_groups_charges[size = 0] = 
+colvars: Step 8, atom_groups_coms[size = 0] = 
+colvars: Step 8, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 8, volmaps_ids[size = 0] = 
+colvars: Step 8, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 8
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   [2/4]: calc_colvars_items_smp(), first = 3, last = 3, cv = fitting_group1, cvc = 0
+colvars:   [1/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = group1, cvc = 0
+colvars:   [3/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = group2, cvc = 0
+colvars:   Calculating colvar "fitting_group1", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar "group2", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar "group1", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:     Colvar component no. 1 within colvar "group2" has value (  6.90248968807012e+00 , -2.68879634309547e-01 ,  1.82933785588394e+00 ,  6.17945405952814e+00 , -1.17847766608153e-01 ,  3.10133380017129e+00 ,  5.29842920421599e+00 ,  1.11403514066913e+00 ,  3.30174526439615e+00 ,  4.10085967460815e+00 ,  1.05890309358596e+00 ,  3.63196301028956e+00 ).
+colvars:     Colvar component no. 1 within colvar "group1" has value (  8.36380148584633e+00 ,  4.39061391653765e-02 , -7.61565889180621e-01 ,  6.99090347971702e+00 , -5.17205687669704e-01 , -6.41814118827945e-01 ,  6.24611624405088e+00 , -2.75355508143864e-01 ,  6.75237715535789e-01 ,  4.98825510188857e+00 , -2.03217727679501e-01 ,  6.77731615963053e-01 ).
+colvars:   Calculating gradients of colvar "group1".
+colvars:     Done calculating gradients of colvar "group1".
+colvars:   Calculating gradients of colvar "group2".
+colvars:   Done calculating colvar "group1".
+colvars:     Done calculating gradients of colvar "group2".
+colvars:   Done calculating colvar "group2".
+colvars:     Colvar component no. 1 within colvar "fitting_group1" has value (  8.36380148584633e+00 ,  4.39061391653765e-02 , -7.61565889180621e-01 ,  6.99090347971702e+00 , -5.17205687669704e-01 , -6.41814118827945e-01 ,  7.04534836653206e+00 , -2.02448407054308e+00 , -9.98404589097309e-01 ,  6.24611624405088e+00 , -2.75355508143864e-01 ,  6.75237715535789e-01 ,  4.98825510188857e+00 , -2.03217727679501e-01 ,  6.77731615963053e-01 ,  6.90248968807012e+00 , -2.68879634309547e-01 ,  1.82933785588394e+00 ,  6.17945405952814e+00 , -1.17847766608153e-01 ,  3.10133380017129e+00 ,  7.14902591067445e+00 , -3.29049307138878e-01 ,  4.28994950397455e+00 ,  5.29842920421599e+00 ,  1.11403514066913e+00 ,  3.30174526439615e+00 ,  4.10085967460815e+00 ,  1.05890309358596e+00 ,  3.63196301028956e+00 ,  5.87629272107495e+00 ,  2.28299099600567e+00 ,  2.98584493482321e+00 ,  5.21291617904918e+00 ,  3.59559442159943e+00 ,  2.88533141464119e+00 ,  6.33882182249135e+00 ,  4.57468922568852e+00 ,  2.45117186603165e+00 ,  3.90270903183939e+00 ,  3.73544171710473e+00 ,  2.02251051274607e+00 ,  2.88279978105576e+00 ,  4.11937815033797e+00 ,  2.53992315236496e+00 ,  3.83995777165251e+00 ,  3.24086082368063e+00 ,  7.64404324467284e-01 ,  2.67305748498782e+00 ,  3.13734293346480e+00 , -9.85910588833170e-02 ,  3.04129456288167e+00 ,  2.72016520151402e+00 , -1.59377513008085e+00 ,  1.59116028395355e+00 ,  2.15957458460487e+00 ,  5.75180933236148e-01 ,  4.39907657454557e-01 ,  2.47026745569223e+00 ,  5.45422219368124e-01 ,  1.97014376172849e+00 ,  1.01068814224053e+00 ,  1.05609809458750e+00 ,  1.16448374596575e+00 ,  2.70512316447285e-02 ,  1.69098165565567e+00 ,  2.01606322025152e+00 , -1.16883486837498e+00 ,  2.01706394316924e+00 ,  5.30011405833675e-01 ,  6.09134351990563e-01 ,  2.97330241396327e+00 , -6.67074004134921e-01 ,  3.64344491997748e-01 ,  3.17811611541346e+00 ,  1.31160462125396e+00 ,  1.32575550905386e+00 ,  3.83311107606156e+00 ,  8.47983856956386e-01 ,  1.91928984360101e+00 ,  5.05871618317316e+00 ,  2.04112429756780e+00 ,  2.59938027721393e+00 ,  5.62530545703922e+00 , -3.59731401881105e-01 ,  2.91849204256345e+00 ,  4.98263934846755e+00 , -1.16959039530870e+00 ,  3.03621836564236e+00 ,  5.90593087889633e+00 , -4.33167500245590e-01 ,  3.67383388380730e+00 ,  3.85055944875870e+00 , -1.47964036329859e+00 ,  4.56877461658980e+00 ,  3.53722022403730e+00 , -7.46037561806663e-01 ,  5.39024276065731e+00 ,  2.41926930155664e+00 , -2.74001319544020e+00 ,  3.89049308176989e+00 ,  2.92851186870193e+00 , -3.84678155103800e+00 ,  4.43736309769519e+00 ,  2.84260902125762e+00 , -2.59051556066129e+00 ,  2.61364264511348e+00 ,  2.47899855467404e+00 , -3.71606996116065e+00 ,  1.90935949382654e+00 ,  2.05530426056400e+00 , -3.41600082364528e+00 ,  8.27113821984746e-01 ,  9.69311501518656e-01 , -4.29866877430971e+00 ,  1.08257130745408e+00 ,  3.24213293255095e+00 , -5.53992830490405e+00 ,  9.02331427755674e-01 ,  3.33902124343832e+00 , -3.45177922141792e+00 ,  6.46615632694836e-01 ,  4.14053791760893e+00 , -3.77976929413120e+00 ,  8.29295553901299e-02 ,  5.48290176368017e+00 , -2.39661097592831e+00 , -3.76598220818232e-01 ,  6.15054540772288e+00 , -4.47289527207232e+00 ,  9.92990867028161e-01 ,  6.42192392244427e+00 , -5.32344337905715e+00 ,  6.05889648480862e-01 ,  7.18833411462202e+00 , -6.29103911668904e+00 ,  3.55674366561199e+00 ,  6.70440856281332e+00 , -6.91267479614233e+00 ,  4.29682099619191e+00 ,  7.42137030682990e+00 , -6.74199032214353e+00 ,  3.20851202494557e+00 ,  5.51747586064245e+00 , -4.09726679864892e+00 ,  2.30320061945396e+00 ,  6.48259584656277e+00 , -4.89314801165446e+00 ,  3.22111514411689e+00 ,  7.21280775033448e+00 , -4.08728743975958e+00 ,  4.53185546978033e+00 ,  7.27937324449132e+00 ).
+colvars:   Calculating gradients of colvar "fitting_group1".
+colvars:     Done calculating gradients of colvar "fitting_group1".
+colvars:   Done calculating colvar "fitting_group1".
+colvars:     Colvar component no. 1 within colvar "one" has value ( -3.29434737593730e-01 ,  4.63948372091272e-03 ,  9.44166949674343e-01 ).
+colvars:   Calculating gradients of colvar "one".
+colvars:     Calculating fit gradients.
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Calculating fit gradients.
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value ( -3.29434737593730e-01 ,  4.63948372091272e-03 ,  9.44166949674343e-01 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "group1"'s properties.
+colvars:   Colvar "group1" has value (  8.36380148584633e+00 ,  4.39061391653765e-02 , -7.61565889180621e-01 ,  6.99090347971702e+00 , -5.17205687669704e-01 , -6.41814118827945e-01 ,  6.24611624405088e+00 , -2.75355508143864e-01 ,  6.75237715535789e-01 ,  4.98825510188857e+00 , -2.03217727679501e-01 ,  6.77731615963053e-01 ).
+colvars:   Done calculating colvar "group1"'s properties.
+colvars:   Calculating colvar "group2"'s properties.
+colvars:   Colvar "group2" has value (  6.90248968807012e+00 , -2.68879634309547e-01 ,  1.82933785588394e+00 ,  6.17945405952814e+00 , -1.17847766608153e-01 ,  3.10133380017129e+00 ,  5.29842920421599e+00 ,  1.11403514066913e+00 ,  3.30174526439615e+00 ,  4.10085967460815e+00 ,  1.05890309358596e+00 ,  3.63196301028956e+00 ).
+colvars:   Done calculating colvar "group2"'s properties.
+colvars:   Calculating colvar "fitting_group1"'s properties.
+colvars:   Colvar "fitting_group1" has value (  8.36380148584633e+00 ,  4.39061391653765e-02 , -7.61565889180621e-01 ,  6.99090347971702e+00 , -5.17205687669704e-01 , -6.41814118827945e-01 ,  7.04534836653206e+00 , -2.02448407054308e+00 , -9.98404589097309e-01 ,  6.24611624405088e+00 , -2.75355508143864e-01 ,  6.75237715535789e-01 ,  4.98825510188857e+00 , -2.03217727679501e-01 ,  6.77731615963053e-01 ,  6.90248968807012e+00 , -2.68879634309547e-01 ,  1.82933785588394e+00 ,  6.17945405952814e+00 , -1.17847766608153e-01 ,  3.10133380017129e+00 ,  7.14902591067445e+00 , -3.29049307138878e-01 ,  4.28994950397455e+00 ,  5.29842920421599e+00 ,  1.11403514066913e+00 ,  3.30174526439615e+00 ,  4.10085967460815e+00 ,  1.05890309358596e+00 ,  3.63196301028956e+00 ,  5.87629272107495e+00 ,  2.28299099600567e+00 ,  2.98584493482321e+00 ,  5.21291617904918e+00 ,  3.59559442159943e+00 ,  2.88533141464119e+00 ,  6.33882182249135e+00 ,  4.57468922568852e+00 ,  2.45117186603165e+00 ,  3.90270903183939e+00 ,  3.73544171710473e+00 ,  2.02251051274607e+00 ,  2.88279978105576e+00 ,  4.11937815033797e+00 ,  2.53992315236496e+00 ,  3.83995777165251e+00 ,  3.24086082368063e+00 ,  7.64404324467284e-01 ,  2.67305748498782e+00 ,  3.13734293346480e+00 , -9.85910588833170e-02 ,  3.04129456288167e+00 ,  2.72016520151402e+00 , -1.59377513008085e+00 ,  1.59116028395355e+00 ,  2.15957458460487e+00 ,  5.75180933236148e-01 ,  4.39907657454557e-01 ,  2.47026745569223e+00 ,  5.45422219368124e-01 ,  1.97014376172849e+00 ,  1.01068814224053e+00 ,  1.05609809458750e+00 ,  1.16448374596575e+00 ,  2.70512316447285e-02 ,  1.69098165565567e+00 ,  2.01606322025152e+00 , -1.16883486837498e+00 ,  2.01706394316924e+00 ,  5.30011405833675e-01 ,  6.09134351990563e-01 ,  2.97330241396327e+00 , -6.67074004134921e-01 ,  3.64344491997748e-01 ,  3.17811611541346e+00 ,  1.31160462125396e+00 ,  1.32575550905386e+00 ,  3.83311107606156e+00 ,  8.47983856956386e-01 ,  1.91928984360101e+00 ,  5.05871618317316e+00 ,  2.04112429756780e+00 ,  2.59938027721393e+00 ,  5.62530545703922e+00 , -3.59731401881105e-01 ,  2.91849204256345e+00 ,  4.98263934846755e+00 , -1.16959039530870e+00 ,  3.03621836564236e+00 ,  5.90593087889633e+00 , -4.33167500245590e-01 ,  3.67383388380730e+00 ,  3.85055944875870e+00 , -1.47964036329859e+00 ,  4.56877461658980e+00 ,  3.53722022403730e+00 , -7.46037561806663e-01 ,  5.39024276065731e+00 ,  2.41926930155664e+00 , -2.74001319544020e+00 ,  3.89049308176989e+00 ,  2.92851186870193e+00 , -3.84678155103800e+00 ,  4.43736309769519e+00 ,  2.84260902125762e+00 , -2.59051556066129e+00 ,  2.61364264511348e+00 ,  2.47899855467404e+00 , -3.71606996116065e+00 ,  1.90935949382654e+00 ,  2.05530426056400e+00 , -3.41600082364528e+00 ,  8.27113821984746e-01 ,  9.69311501518656e-01 , -4.29866877430971e+00 ,  1.08257130745408e+00 ,  3.24213293255095e+00 , -5.53992830490405e+00 ,  9.02331427755674e-01 ,  3.33902124343832e+00 , -3.45177922141792e+00 ,  6.46615632694836e-01 ,  4.14053791760893e+00 , -3.77976929413120e+00 ,  8.29295553901299e-02 ,  5.48290176368017e+00 , -2.39661097592831e+00 , -3.76598220818232e-01 ,  6.15054540772288e+00 , -4.47289527207232e+00 ,  9.92990867028161e-01 ,  6.42192392244427e+00 , -5.32344337905715e+00 ,  6.05889648480862e-01 ,  7.18833411462202e+00 , -6.29103911668904e+00 ,  3.55674366561199e+00 ,  6.70440856281332e+00 , -6.91267479614233e+00 ,  4.29682099619191e+00 ,  7.42137030682990e+00 , -6.74199032214353e+00 ,  3.20851202494557e+00 ,  5.51747586064245e+00 , -4.09726679864892e+00 ,  2.30320061945396e+00 ,  6.48259584656277e+00 , -4.89314801165446e+00 ,  3.22111514411689e+00 ,  7.21280775033448e+00 , -4.08728743975958e+00 ,  4.53185546978033e+00 ,  7.27937324449132e+00 ).
+colvars:   Done calculating colvar "fitting_group1"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( 67.3053 , 6.73053 , 13.4611 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( 67.3053 , 6.73053 , 13.4611 ) to colvar "one".
+colvars: Adding total bias energy: 58.3443
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "group1".
+colvars:   Done updating colvar "group1".
+colvars:   Updating colvar "group2".
+colvars:   Done updating colvar "group2".
+colvars:   Updating colvar "fitting_group1".
+colvars:   Done updating colvar "fitting_group1".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( 67.3053 , 6.73053 , 13.4611 )
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( -5.21723 , -0.604127 , -1.67788 )
+colvars:   ( -4.47377 , -0.518039 , -1.43878 )
+colvars:   ( -4.47377 , -0.518039 , -1.43878 )
+colvars:   ( -5.9592 , -0.690043 , -1.9165 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.966702 , 0.207855 , 0.689941 )
+colvars:   ( 0.835857 , 0.284872 , 0.717209 )
+colvars:   ( 0.820076 , 0.27684 , 0.696811 )
+colvars:   ( 0.712623 , 0.286937 , 0.64652 )
+colvars:   ( 0.699645 , 0.215457 , 0.54103 )
+colvars:   ( 0.617177 , 0.370983 , 0.704515 )
+colvars:   ( 0.49886 , 0.387298 , 0.656246 )
+colvars:   ( 0.414295 , 0.49272 , 0.749964 )
+colvars:   ( 0.410217 , 0.339769 , 0.538373 )
+colvars:   ( 0.371526 , 0.295616 , 0.454914 )
+colvars:   ( 0.379536 , 0.345101 , 0.527362 )
+colvars:   ( 0.302476 , 0.299241 , 0.41868 )
+colvars:   ( 0.274287 , 0.330036 , 0.443976 )
+colvars:   ( 0.371263 , 0.193413 , 0.314995 )
+colvars:   ( 0.306976 , 0.147336 , 0.213636 )
+colvars:   ( 0.506035 , 0.152456 , 0.339381 )
+colvars:   ( 0.585811 , 0.0534993 , 0.251649 )
+colvars:   ( 0.728365 , 0.029605 , 0.304011 )
+colvars:   ( 0.593799 , 0.0198077 , 0.21034 )
+colvars:   ( 0.576581 , -0.0500194 , 0.104582 )
+colvars:   ( 0.615392 , 0.071706 , 0.294192 )
+colvars:   ( 0.612262 , 0.0549605 , 0.269426 )
+colvars:   ( 0.651105 , 0.124746 , 0.388028 )
+colvars:   ( 0.475612 , 0.0609809 , 0.196143 )
+colvars:   ( 0.467646 , 0.00112084 , 0.109533 )
+colvars:   ( 0.364145 , 0.132289 , 0.227163 )
+colvars:   ( 0.227522 , 0.142632 , 0.159808 )
+colvars:   ( 0.127583 , 0.235453 , 0.227123 )
+colvars:   ( 0.197599 , 0.0631797 , 0.0333066 )
+colvars:   ( 0.143108 , 0.0249203 , -0.051518 )
+colvars:   ( 0.235865 , 0.0348063 , 0.0173332 )
+colvars:   ( 0.221547 , -0.043457 , -0.098232 )
+colvars:   ( 0.261801 , -0.0480094 , -0.080445 )
+colvars:   ( 0.30362 , -0.136319 , -0.176261 )
+colvars:   ( 0.255535 , -0.193105 , -0.2826 )
+colvars:   ( 0.42933 , -0.153203 , -0.124361 )
+colvars:   ( 0.513685 , -0.234782 , -0.185599 )
+colvars:   ( 0.657196 , -0.23855 , -0.105143 )
+colvars:   ( 0.460437 , -0.238614 , -0.222603 )
+colvars:   ( 0.46633 , -0.311761 , -0.319115 )
+colvars:   ( 0.405955 , -0.158956 , -0.146171 )
+colvars:   ( 0.345149 , -0.151207 , -0.171847 )
+colvars:   ( 0.325963 , -0.0574239 , -0.0550448 )
+colvars:   ( 0.210253 , -0.159724 , -0.263964 )
+colvars:   ( 0.182834 , -0.204395 , -0.341407 )
+colvars:   ( -0.00789679 , -0.208252 , -0.460458 )
+colvars:   ( -0.107399 , -0.226693 , -0.545031 )
+colvars:   ( 0.102943 , -0.263114 , -0.469362 )
+colvars:   ( 0.121549 , -0.115786 , -0.256793 )
+colvars:   ( -0.00889815 , -0.119629 , -0.339863 )
+colvars:   ( -0.105904 , -0.0323883 , -0.27843 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( 5.21723 , 0.604127 , 1.67788 )
+colvars:   ( 4.47377 , 0.518039 , 1.43878 )
+colvars:   ( 4.47377 , 0.518039 , 1.43878 )
+colvars:   ( 5.9592 , 0.690043 , 1.9165 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( -0.670093 , -0.0863681 , -0.422968 )
+colvars:   ( -0.600907 , -0.17474 , -0.392618 )
+colvars:   ( -0.550346 , -0.151261 , -0.331136 )
+colvars:   ( -0.554996 , -0.204553 , -0.359612 )
+colvars:   ( -0.544672 , -0.142126 , -0.321336 )
+colvars:   ( -0.525048 , -0.302727 , -0.373217 )
+colvars:   ( -0.485884 , -0.346166 , -0.353099 )
+colvars:   ( -0.459586 , -0.460503 , -0.3776 )
+colvars:   ( -0.418173 , -0.308946 , -0.268184 )
+colvars:   ( -0.411513 , -0.28234 , -0.249592 )
+colvars:   ( -0.36727 , -0.302945 , -0.214159 )
+colvars:   ( -0.302712 , -0.264042 , -0.131673 )
+colvars:   ( -0.252634 , -0.279844 , -0.0882105 )
+colvars:   ( -0.325941 , -0.154189 , -0.106077 )
+colvars:   ( -0.291214 , -0.123413 , -0.0573111 )
+colvars:   ( -0.387632 , -0.0926585 , -0.140846 )
+colvars:   ( -0.418635 , 0.0119953 , -0.125413 )
+colvars:   ( -0.47661 , 0.0632353 , -0.161025 )
+colvars:   ( -0.456573 , 0.0278213 , -0.156619 )
+colvars:   ( -0.444272 , 0.0880081 , -0.117349 )
+colvars:   ( -0.501743 , -0.0295687 , -0.227797 )
+colvars:   ( -0.535778 , -0.0312911 , -0.262898 )
+colvars:   ( -0.587721 , -0.100663 , -0.346256 )
+colvars:   ( -0.476312 , -0.0638054 , -0.217424 )
+colvars:   ( -0.482693 , -0.0171078 , -0.203019 )
+colvars:   ( -0.415236 , -0.143148 , -0.191226 )
+colvars:   ( -0.350295 , -0.177006 , -0.140827 )
+colvars:   ( -0.294558 , -0.273134 , -0.127506 )
+colvars:   ( -0.307561 , -0.0997336 , -0.0632329 )
+colvars:   ( -0.291383 , -0.0802803 , -0.0382311 )
+colvars:   ( -0.289882 , -0.0517751 , -0.0239956 )
+colvars:   ( -0.253826 , 0.0276095 , 0.0478056 )
+colvars:   ( -0.234833 , 0.0559711 , 0.0796225 )
+colvars:   ( -0.302221 , 0.120021 , 0.0402311 )
+colvars:   ( -0.273005 , 0.16414 , 0.0893929 )
+colvars:   ( -0.378229 , 0.150387 , -0.0228888 )
+colvars:   ( -0.431495 , 0.231586 , -0.0403806 )
+colvars:   ( -0.510296 , 0.256168 , -0.108899 )
+colvars:   ( -0.440074 , 0.210147 , -0.058603 )
+colvars:   ( -0.444874 , 0.274706 , -0.0346312 )
+colvars:   ( -0.441555 , 0.117906 , -0.101264 )
+colvars:   ( -0.445266 , 0.0854742 , -0.119482 )
+colvars:   ( -0.465665 , -0.0137622 , -0.184349 )
+colvars:   ( -0.371343 , 0.0729169 , -0.0505175 )
+colvars:   ( -0.373114 , 0.100645 , -0.039929 )
+colvars:   ( -0.198831 , 0.106902 , 0.138669 )
+colvars:   ( -0.144079 , 0.108443 , 0.194588 )
+colvars:   ( -0.231443 , 0.184258 , 0.140297 )
+colvars:   ( -0.304141 , 0.0293729 , -0.00216246 )
+colvars:   ( -0.230435 , 0.0143563 , 0.0654858 )
+colvars:   ( -0.171376 , -0.074217 , 0.0855308 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 8.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: colvarmodule::end_of_step(), step = 8.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "group1".
+colvars:   End of step for colvar "group2".
+colvars:   End of step for colvar "fitting_group1".
+colvars: ----------------------------------------------------------------------
+colvars: Step 8, atoms_new_colvar_forces = { ( -4.92062102276460e+00 , -4.82640086402408e-01 , -1.41090709788162e+00 ), ( -4.23882300605358e+00 , -4.07905998443878e-01 , -1.11419071648431e+00 ), ( -4.31614662308449e+00 , -4.35654787495289e-01 , -1.15187353857763e+00 ), ( -5.80422300642920e+00 , -6.16711741355150e-01 , -1.69680505101877e+00 ), (  2.69730415475049e-01 ,  1.25579660928816e-01 ,  3.65674486085080e-01 ), (  5.30935930421059e+00 ,  6.72383167042985e-01 ,  2.00917749325564e+00 ), (  4.48674966182718e+00 ,  5.59170530438994e-01 ,  1.74192893872839e+00 ), ( -4.52906298257705e-02 ,  3.22171503858267e-02 ,  3.72364783352675e-01 ), (  4.46581806624927e+00 ,  5.48862333806290e-01 ,  1.70897058867861e+00 ), (  5.91920974857694e+00 ,  7.03318412070536e-01 ,  2.12182035960104e+00 ), (  1.22659525918241e-02 ,  4.21552798374245e-02 ,  3.13203231438047e-01 ), ( -2.35449825619849e-04 ,  3.51985139700656e-02 ,  2.87007138398798e-01 ), (  2.16521316420076e-02 ,  5.01918575449373e-02 ,  3.55765812291965e-01 ), (  4.53226913390948e-02 ,  3.92234256799797e-02 ,  2.08917853504543e-01 ), (  1.57619387743165e-02 ,  2.39224751759000e-02 ,  1.56324760053555e-01 ), (  1.18402915597713e-01 ,  5.97970291228929e-02 ,  1.98535455383764e-01 ), (  1.67175995244537e-01 ,  6.54946140811529e-02 ,  1.26235922817558e-01 ), (  2.51755249276545e-01 ,  9.28402975914267e-02 ,  1.42985471270553e-01 ), (  1.37225093985104e-01 ,  4.76289236613890e-02 ,  5.37210230860738e-02 ), (  1.32309149368861e-01 ,  3.79887911644722e-02 , -1.27668340774620e-02 ), (  1.13648225863308e-01 ,  4.21372838913594e-02 ,  6.63942130256543e-02 ), (  7.64846659166681e-02 ,  2.36694781705501e-02 ,  6.52785402352585e-03 ), (  6.33841952374116e-02 ,  2.40836554961314e-02 ,  4.17716779614807e-02 ), ( -7.00248608696719e-04 , -2.82451954875375e-03 , -2.12813385831128e-02 ), ( -1.50472452036515e-02 , -1.59869396997441e-02 , -9.34867470803088e-02 ), ( -5.10912382790079e-02 , -1.08590004350120e-02 ,  3.59376467537308e-02 ), ( -1.22772754211688e-01 , -3.43740921663118e-02 ,  1.89801000449557e-02 ), ( -1.66974932373970e-01 , -3.76804871495528e-02 ,  9.96173937663538e-02 ), ( -1.09962368821707e-01 , -3.65539210011210e-02 , -2.99262571378577e-02 ), ( -1.48275025635186e-01 , -5.53599330649248e-02 , -8.97490845489287e-02 ), ( -5.40175037301750e-02 , -1.69688024866761e-02 , -6.66238588198451e-03 ), ( -3.22790874989935e-02 , -1.58474256704186e-02 , -5.04264386623485e-02 ), (  2.69676448462849e-02 ,  7.96168744989820e-03 , -8.22472164126120e-04 ), (  1.39865524379135e-03 , -1.62978531419949e-02 , -1.36029656644145e-01 ), ( -1.74701394458462e-02 , -2.89654373170617e-02 , -1.93206735091724e-01 ), (  5.11004986260297e-02 , -2.81682533688396e-03 , -1.47249689247549e-01 ), (  8.21900123767041e-02 , -3.19642828593120e-03 , -2.25979411403335e-01 ), (  1.46900072719255e-01 ,  1.76174357491722e-02 , -2.14042077672817e-01 ), (  2.03630711473856e-02 , -2.84679434628290e-02 , -2.81206304273171e-01 ), (  2.14567618961489e-02 , -3.70550714493615e-02 , -3.53746559626665e-01 ), ( -3.56005649721288e-02 , -4.10499915429206e-02 , -2.47435750153755e-01 ), ( -1.00116770630907e-01 , -6.57328263410535e-02 , -2.91329182539394e-01 ), ( -1.39702517366954e-01 , -7.11860778591733e-02 , -2.39394078165158e-01 ), ( -1.61089749065314e-01 , -8.68074914211787e-02 , -3.14481134001435e-01 ), ( -1.90280403524510e-01 , -1.03750370890082e-01 , -3.81336169015597e-01 ), ( -2.06728189061952e-01 , -1.01350338916010e-01 , -3.21788092155524e-01 ), ( -2.51477506982419e-01 , -1.18250740234853e-01 , -3.50443301704092e-01 ), ( -1.28500313421132e-01 , -7.88560071267686e-02 , -3.29064425604893e-01 ), ( -1.82592240115323e-01 , -8.64129621561250e-02 , -2.58955125406175e-01 ), ( -2.39333463508562e-01 , -1.05272589551821e-01 , -2.74377645288446e-01 ), ( -2.77280117590632e-01 , -1.06605313306912e-01 , -1.92898903429652e-01 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 8, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 8, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: getnumatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: Executing script function "cv_getnumatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: getnumactiveatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: Executing script function "cv_getnumactiveatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: getnumactiveatomgroups
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: Executing script function "cv_getnumactiveatomgroups"
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 9
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 9, atoms_ids[size = 51] = { 0, 3, 9, 10, 5, 11, 13, 15, 19, 20, 21, 23, 25, 29, 30, 31, 33, 35, 39, 40, 41, 43, 45, 49, 50, 51, 53, 55, 59, 60, 61, 63, 65, 69, 70, 71, 73, 75, 79, 80, 81, 83, 85, 89, 90, 91, 92, 93, 96, 98, 100 }
+colvars: Step 9, atoms_refcount[size = 51] = { 5, 5, 5, 5, 3, 5, 5, 3, 5, 5, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3 }
+colvars: Step 9, atoms_masses[size = 51] = { 14.007, 12.011, 12.011, 15.999, 12.011, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011, 12.011 }
+colvars: Step 9, atoms_charges[size = 51] = { -0.62, -0.1, 0.51, -0.51, -0.27, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, 0.07, -0.27 }
+colvars: Step 9, atoms_positions[size = 51] = { (  8.35574200449490e+00 ,  4.39675546981018e-02 , -7.63317212544130e-01 ), (  6.99054837237979e+00 , -5.23144389332198e-01 , -6.37914443339441e-01 ), (  6.23777819863291e+00 , -2.82307577486665e-01 ,  6.79417005097865e-01 ), (  4.98541559951068e+00 , -2.00985952636184e-01 ,  6.82568822504010e-01 ), (  7.04716055156384e+00 , -2.02642724541937e+00 , -9.91996217526734e-01 ), (  6.90199933858766e+00 , -2.68317098210572e-01 ,  1.83613097050216e+00 ), (  6.18097416720584e+00 , -1.17395409526563e-01 ,  3.11614785564356e+00 ), (  7.13937501148286e+00 , -3.32281007196666e-01 ,  4.28724944051132e+00 ), (  5.29534427577585e+00 ,  1.11331676850587e+00 ,  3.30668471368515e+00 ), (  4.10688090706510e+00 ,  1.05579993709584e+00 ,  3.63566705631447e+00 ), (  5.87584240605616e+00 ,  2.27406079439535e+00 ,  2.98975335414505e+00 ), (  5.21231076724505e+00 ,  3.59532021733656e+00 ,  2.88750725412396e+00 ), (  6.33859306036526e+00 ,  4.56409445599567e+00 ,  2.44725866444525e+00 ), (  3.90518088129681e+00 ,  3.73833202821970e+00 ,  2.02424928541876e+00 ), (  2.87258675504871e+00 ,  4.12193535116982e+00 ,  2.53577331855110e+00 ), (  3.84736969212799e+00 ,  3.24045587181967e+00 ,  7.59651605650163e-01 ), (  2.67255189423094e+00 ,  3.12365193022208e+00 , -1.01439806041565e-01 ), (  3.03889129974584e+00 ,  2.72026741320911e+00 , -1.58903460828758e+00 ), (  1.58275888302685e+00 ,  2.16537626786957e+00 ,  5.68033334049131e-01 ), (  4.40434598356364e-01 ,  2.47816226156406e+00 ,  5.42124173255944e-01 ), (  1.97201951582835e+00 ,  1.00824717188618e+00 ,  1.05906022437336e+00 ), (  1.17011266336580e+00 ,  3.51272591235100e-02 ,  1.69160000001138e+00 ), (  2.01708799463464e+00 , -1.16279170265369e+00 ,  2.01503314553798e+00 ), (  5.34997134557080e-01 ,  6.10358093113758e-01 ,  2.96371481860032e+00 ), ( -6.63701749479078e-01 ,  3.61125539662574e-01 ,  3.17629043775601e+00 ), (  1.31581612316446e+00 ,  1.32962185090911e+00 ,  3.83499611283094e+00 ), (  8.52576343402521e-01 ,  1.92550867614467e+00 ,  5.05341694767528e+00 ), (  2.03622843302767e+00 ,  2.60342277714730e+00 ,  5.62712163754377e+00 ), ( -3.58569781342234e-01 ,  2.91796222083163e+00 ,  4.98136460221299e+00 ), ( -1.16746538661149e+00 ,  3.03941451175296e+00 ,  5.90599491867180e+00 ), ( -4.41327274576360e-01 ,  3.66455315494170e+00 ,  3.84828734308887e+00 ), ( -1.48252901462828e+00 ,  4.56316209173146e+00 ,  3.53510885209680e+00 ), ( -7.41466556365248e-01 ,  5.39248711418538e+00 ,  2.42341371144279e+00 ), ( -2.74736907658648e+00 ,  3.88785416209683e+00 ,  2.92618062941570e+00 ), ( -3.84350979118735e+00 ,  4.44311833599332e+00 ,  2.83901385111706e+00 ), ( -2.59424078421361e+00 ,  2.61756447057102e+00 ,  2.47332265275974e+00 ), ( -3.71776428270011e+00 ,  1.90472662963754e+00 ,  2.04900898232867e+00 ), ( -3.41684883684250e+00 ,  8.35005077067841e-01 ,  9.60645300188595e-01 ), ( -4.29617863159136e+00 ,  1.07717277958882e+00 ,  3.24618592561956e+00 ), ( -5.53957557884789e+00 ,  8.95479823423629e-01 ,  3.33694106164903e+00 ), ( -3.44486641989230e+00 ,  6.51469263012818e-01 ,  4.13808335413135e+00 ), ( -3.77814080719281e+00 ,  7.51467720119500e-02 ,  5.48157211684484e+00 ), ( -2.39186254573543e+00 , -3.65567061631359e-01 ,  6.15472938358984e+00 ), ( -4.47416091116603e+00 ,  9.92504191471163e-01 ,  6.42476346159115e+00 ), ( -5.32436805963122e+00 ,  6.07382985793919e-01 ,  7.19056088071845e+00 ), ( -6.28584768858397e+00 ,  3.55966157939073e+00 ,  6.70552129588939e+00 ), ( -6.91381653581022e+00 ,  4.29555219962006e+00 ,  7.42406249450056e+00 ), ( -6.74146889551814e+00 ,  3.20810530389003e+00 ,  5.51983078309189e+00 ), ( -4.10253652397379e+00 ,  2.30200516652139e+00 ,  6.48139290802677e+00 ), ( -4.88525999105680e+00 ,  3.21491520126340e+00 ,  7.21274573397417e+00 ), ( -4.09094721606025e+00 ,  4.54235951819630e+00 ,  7.28354775104310e+00 ) }
+colvars: Step 9, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 9, atom_groups_ids[size = 0] = 
+colvars: Step 9, atom_groups_refcount[size = 0] = 
+colvars: Step 9, atom_groups_masses[size = 0] = 
+colvars: Step 9, atom_groups_charges[size = 0] = 
+colvars: Step 9, atom_groups_coms[size = 0] = 
+colvars: Step 9, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 9, volmaps_ids[size = 0] = 
+colvars: Step 9, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 9
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   [1/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = group1, cvc = 0
+colvars:   Calculating colvar components.
+colvars:   [3/4]: calc_colvars_items_smp(), first = 3, last = 3, cv = fitting_group1, cvc = 0
+colvars:   Calculating colvar "group1", components 0 through 1.
+colvars:   [2/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = group2, cvc = 0
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar "fitting_group1", components 0 through 1.
+colvars:   Calculating colvar "group2", components 0 through 1.
+colvars:     Colvar component no. 1 within colvar "one" has value ( -3.27191798357385e-01 ,  4.60173684513572e-03 ,  9.44946745116183e-01 ).
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar components.
+colvars:   Calculating gradients of colvar "one".
+colvars:     Colvar component no. 1 within colvar "group1" has value (  8.35574200449490e+00 ,  4.39675546981018e-02 , -7.63317212544130e-01 ,  6.99054837237979e+00 , -5.23144389332198e-01 , -6.37914443339441e-01 ,  6.23777819863291e+00 , -2.82307577486665e-01 ,  6.79417005097865e-01 ,  4.98541559951068e+00 , -2.00985952636184e-01 ,  6.82568822504010e-01 ).
+colvars:     Colvar component no. 1 within colvar "group2" has value (  6.90199933858766e+00 , -2.68317098210572e-01 ,  1.83613097050216e+00 ,  6.18097416720584e+00 , -1.17395409526563e-01 ,  3.11614785564356e+00 ,  5.29534427577585e+00 ,  1.11331676850587e+00 ,  3.30668471368515e+00 ,  4.10688090706510e+00 ,  1.05579993709584e+00 ,  3.63566705631447e+00 ).
+colvars:     Calculating fit gradients.
+colvars:   Calculating gradients of colvar "group2".
+colvars:     Done calculating gradients of colvar "group2".
+colvars:   Done calculating colvar "group2".
+colvars:   Calculating gradients of colvar "group1".
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating gradients of colvar "group1".
+colvars:   Done calculating colvar "group1".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Colvar component no. 1 within colvar "fitting_group1" has value (  8.35574200449490e+00 ,  4.39675546981018e-02 , -7.63317212544130e-01 ,  6.99054837237979e+00 , -5.23144389332198e-01 , -6.37914443339441e-01 ,  7.04716055156384e+00 , -2.02642724541937e+00 , -9.91996217526734e-01 ,  6.23777819863291e+00 , -2.82307577486665e-01 ,  6.79417005097865e-01 ,  4.98541559951068e+00 , -2.00985952636184e-01 ,  6.82568822504010e-01 ,  6.90199933858766e+00 , -2.68317098210572e-01 ,  1.83613097050216e+00 ,  6.18097416720584e+00 , -1.17395409526563e-01 ,  3.11614785564356e+00 ,  7.13937501148286e+00 , -3.32281007196666e-01 ,  4.28724944051132e+00 ,  5.29534427577585e+00 ,  1.11331676850587e+00 ,  3.30668471368515e+00 ,  4.10688090706510e+00 ,  1.05579993709584e+00 ,  3.63566705631447e+00 ,  5.87584240605616e+00 ,  2.27406079439535e+00 ,  2.98975335414505e+00 ,  5.21231076724505e+00 ,  3.59532021733656e+00 ,  2.88750725412396e+00 ,  6.33859306036526e+00 ,  4.56409445599567e+00 ,  2.44725866444525e+00 ,  3.90518088129681e+00 ,  3.73833202821970e+00 ,  2.02424928541876e+00 ,  2.87258675504871e+00 ,  4.12193535116982e+00 ,  2.53577331855110e+00 ,  3.84736969212799e+00 ,  3.24045587181967e+00 ,  7.59651605650163e-01 ,  2.67255189423094e+00 ,  3.12365193022208e+00 , -1.01439806041565e-01 ,  3.03889129974584e+00 ,  2.72026741320911e+00 , -1.58903460828758e+00 ,  1.58275888302685e+00 ,  2.16537626786957e+00 ,  5.68033334049131e-01 ,  4.40434598356364e-01 ,  2.47816226156406e+00 ,  5.42124173255944e-01 ,  1.97201951582835e+00 ,  1.00824717188618e+00 ,  1.05906022437336e+00 ,  1.17011266336580e+00 ,  3.51272591235100e-02 ,  1.69160000001138e+00 ,  2.01708799463464e+00 , -1.16279170265369e+00 ,  2.01503314553798e+00 ,  5.34997134557080e-01 ,  6.10358093113758e-01 ,  2.96371481860032e+00 , -6.63701749479078e-01 ,  3.61125539662574e-01 ,  3.17629043775601e+00 ,  1.31581612316446e+00 ,  1.32962185090911e+00 ,  3.83499611283094e+00 ,  8.52576343402521e-01 ,  1.92550867614467e+00 ,  5.05341694767528e+00 ,  2.03622843302767e+00 ,  2.60342277714730e+00 ,  5.62712163754377e+00 , -3.58569781342234e-01 ,  2.91796222083163e+00 ,  4.98136460221299e+00 , -1.16746538661149e+00 ,  3.03941451175296e+00 ,  5.90599491867180e+00 , -4.41327274576360e-01 ,  3.66455315494170e+00 ,  3.84828734308887e+00 , -1.48252901462828e+00 ,  4.56316209173146e+00 ,  3.53510885209680e+00 , -7.41466556365248e-01 ,  5.39248711418538e+00 ,  2.42341371144279e+00 , -2.74736907658648e+00 ,  3.88785416209683e+00 ,  2.92618062941570e+00 , -3.84350979118735e+00 ,  4.44311833599332e+00 ,  2.83901385111706e+00 , -2.59424078421361e+00 ,  2.61756447057102e+00 ,  2.47332265275974e+00 , -3.71776428270011e+00 ,  1.90472662963754e+00 ,  2.04900898232867e+00 , -3.41684883684250e+00 ,  8.35005077067841e-01 ,  9.60645300188595e-01 , -4.29617863159136e+00 ,  1.07717277958882e+00 ,  3.24618592561956e+00 , -5.53957557884789e+00 ,  8.95479823423629e-01 ,  3.33694106164903e+00 , -3.44486641989230e+00 ,  6.51469263012818e-01 ,  4.13808335413135e+00 , -3.77814080719281e+00 ,  7.51467720119500e-02 ,  5.48157211684484e+00 , -2.39186254573543e+00 , -3.65567061631359e-01 ,  6.15472938358984e+00 , -4.47416091116603e+00 ,  9.92504191471163e-01 ,  6.42476346159115e+00 , -5.32436805963122e+00 ,  6.07382985793919e-01 ,  7.19056088071845e+00 , -6.28584768858397e+00 ,  3.55966157939073e+00 ,  6.70552129588939e+00 , -6.91381653581022e+00 ,  4.29555219962006e+00 ,  7.42406249450056e+00 , -6.74146889551814e+00 ,  3.20810530389003e+00 ,  5.51983078309189e+00 , -4.10253652397379e+00 ,  2.30200516652139e+00 ,  6.48139290802677e+00 , -4.88525999105680e+00 ,  3.21491520126340e+00 ,  7.21274573397417e+00 , -4.09094721606025e+00 ,  4.54235951819630e+00 ,  7.28354775104310e+00 ).
+colvars:   Calculating gradients of colvar "fitting_group1".
+colvars:     Done calculating gradients of colvar "fitting_group1".
+colvars:   Done calculating colvar "fitting_group1".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Calculating fit gradients.
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value ( -3.27191798357385e-01 ,  4.60173684513572e-03 ,  9.44946745116183e-01 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "group1"'s properties.
+colvars:   Colvar "group1" has value (  8.35574200449490e+00 ,  4.39675546981018e-02 , -7.63317212544130e-01 ,  6.99054837237979e+00 , -5.23144389332198e-01 , -6.37914443339441e-01 ,  6.23777819863291e+00 , -2.82307577486665e-01 ,  6.79417005097865e-01 ,  4.98541559951068e+00 , -2.00985952636184e-01 ,  6.82568822504010e-01 ).
+colvars:   Done calculating colvar "group1"'s properties.
+colvars:   Calculating colvar "group2"'s properties.
+colvars:   Colvar "group2" has value (  6.90199933858766e+00 , -2.68317098210572e-01 ,  1.83613097050216e+00 ,  6.18097416720584e+00 , -1.17395409526563e-01 ,  3.11614785564356e+00 ,  5.29534427577585e+00 ,  1.11331676850587e+00 ,  3.30668471368515e+00 ,  4.10688090706510e+00 ,  1.05579993709584e+00 ,  3.63566705631447e+00 ).
+colvars:   Done calculating colvar "group2"'s properties.
+colvars:   Calculating colvar "fitting_group1"'s properties.
+colvars:   Colvar "fitting_group1" has value (  8.35574200449490e+00 ,  4.39675546981018e-02 , -7.63317212544130e-01 ,  6.99054837237979e+00 , -5.23144389332198e-01 , -6.37914443339441e-01 ,  7.04716055156384e+00 , -2.02642724541937e+00 , -9.91996217526734e-01 ,  6.23777819863291e+00 , -2.82307577486665e-01 ,  6.79417005097865e-01 ,  4.98541559951068e+00 , -2.00985952636184e-01 ,  6.82568822504010e-01 ,  6.90199933858766e+00 , -2.68317098210572e-01 ,  1.83613097050216e+00 ,  6.18097416720584e+00 , -1.17395409526563e-01 ,  3.11614785564356e+00 ,  7.13937501148286e+00 , -3.32281007196666e-01 ,  4.28724944051132e+00 ,  5.29534427577585e+00 ,  1.11331676850587e+00 ,  3.30668471368515e+00 ,  4.10688090706510e+00 ,  1.05579993709584e+00 ,  3.63566705631447e+00 ,  5.87584240605616e+00 ,  2.27406079439535e+00 ,  2.98975335414505e+00 ,  5.21231076724505e+00 ,  3.59532021733656e+00 ,  2.88750725412396e+00 ,  6.33859306036526e+00 ,  4.56409445599567e+00 ,  2.44725866444525e+00 ,  3.90518088129681e+00 ,  3.73833202821970e+00 ,  2.02424928541876e+00 ,  2.87258675504871e+00 ,  4.12193535116982e+00 ,  2.53577331855110e+00 ,  3.84736969212799e+00 ,  3.24045587181967e+00 ,  7.59651605650163e-01 ,  2.67255189423094e+00 ,  3.12365193022208e+00 , -1.01439806041565e-01 ,  3.03889129974584e+00 ,  2.72026741320911e+00 , -1.58903460828758e+00 ,  1.58275888302685e+00 ,  2.16537626786957e+00 ,  5.68033334049131e-01 ,  4.40434598356364e-01 ,  2.47816226156406e+00 ,  5.42124173255944e-01 ,  1.97201951582835e+00 ,  1.00824717188618e+00 ,  1.05906022437336e+00 ,  1.17011266336580e+00 ,  3.51272591235100e-02 ,  1.69160000001138e+00 ,  2.01708799463464e+00 , -1.16279170265369e+00 ,  2.01503314553798e+00 ,  5.34997134557080e-01 ,  6.10358093113758e-01 ,  2.96371481860032e+00 , -6.63701749479078e-01 ,  3.61125539662574e-01 ,  3.17629043775601e+00 ,  1.31581612316446e+00 ,  1.32962185090911e+00 ,  3.83499611283094e+00 ,  8.52576343402521e-01 ,  1.92550867614467e+00 ,  5.05341694767528e+00 ,  2.03622843302767e+00 ,  2.60342277714730e+00 ,  5.62712163754377e+00 , -3.58569781342234e-01 ,  2.91796222083163e+00 ,  4.98136460221299e+00 , -1.16746538661149e+00 ,  3.03941451175296e+00 ,  5.90599491867180e+00 , -4.41327274576360e-01 ,  3.66455315494170e+00 ,  3.84828734308887e+00 , -1.48252901462828e+00 ,  4.56316209173146e+00 ,  3.53510885209680e+00 , -7.41466556365248e-01 ,  5.39248711418538e+00 ,  2.42341371144279e+00 , -2.74736907658648e+00 ,  3.88785416209683e+00 ,  2.92618062941570e+00 , -3.84350979118735e+00 ,  4.44311833599332e+00 ,  2.83901385111706e+00 , -2.59424078421361e+00 ,  2.61756447057102e+00 ,  2.47332265275974e+00 , -3.71776428270011e+00 ,  1.90472662963754e+00 ,  2.04900898232867e+00 , -3.41684883684250e+00 ,  8.35005077067841e-01 ,  9.60645300188595e-01 , -4.29617863159136e+00 ,  1.07717277958882e+00 ,  3.24618592561956e+00 , -5.53957557884789e+00 ,  8.95479823423629e-01 ,  3.33694106164903e+00 , -3.44486641989230e+00 ,  6.51469263012818e-01 ,  4.13808335413135e+00 , -3.77814080719281e+00 ,  7.51467720119500e-02 ,  5.48157211684484e+00 , -2.39186254573543e+00 , -3.65567061631359e-01 ,  6.15472938358984e+00 , -4.47416091116603e+00 ,  9.92504191471163e-01 ,  6.42476346159115e+00 , -5.32436805963122e+00 ,  6.07382985793919e-01 ,  7.19056088071845e+00 , -6.28584768858397e+00 ,  3.55966157939073e+00 ,  6.70552129588939e+00 , -6.91381653581022e+00 ,  4.29555219962006e+00 ,  7.42406249450056e+00 , -6.74146889551814e+00 ,  3.20810530389003e+00 ,  5.51983078309189e+00 , -4.10253652397379e+00 ,  2.30200516652139e+00 ,  6.48139290802677e+00 , -4.88525999105680e+00 ,  3.21491520126340e+00 ,  7.21274573397417e+00 , -4.09094721606025e+00 ,  4.54235951819630e+00 ,  7.28354775104310e+00 ).
+colvars:   Done calculating colvar "fitting_group1"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( 67.1907 , 6.71907 , 13.4381 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( 67.1907 , 6.71907 , 13.4381 ) to colvar "one".
+colvars: Adding total bias energy: 58.1833
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "group1".
+colvars:   Done updating colvar "group1".
+colvars:   Updating colvar "group2".
+colvars:   Done updating colvar "group2".
+colvars:   Updating colvar "fitting_group1".
+colvars:   Done updating colvar "fitting_group1".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( 67.1907 , 6.71907 , 13.4381 )
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( -5.21011 , -0.599752 , -1.66278 )
+colvars:   ( -4.46767 , -0.514287 , -1.42583 )
+colvars:   ( -4.46767 , -0.514287 , -1.42583 )
+colvars:   ( -5.95106 , -0.685045 , -1.89925 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.963712 , 0.207573 , 0.686021 )
+colvars:   ( 0.833401 , 0.284306 , 0.713138 )
+colvars:   ( 0.81754 , 0.276361 , 0.692862 )
+colvars:   ( 0.710739 , 0.286244 , 0.642785 )
+colvars:   ( 0.697806 , 0.214939 , 0.537829 )
+colvars:   ( 0.615751 , 0.369975 , 0.700468 )
+colvars:   ( 0.498 , 0.386123 , 0.652419 )
+colvars:   ( 0.413841 , 0.491188 , 0.745646 )
+colvars:   ( 0.409652 , 0.338688 , 0.535144 )
+colvars:   ( 0.37117 , 0.294592 , 0.452096 )
+colvars:   ( 0.378978 , 0.344049 , 0.524202 )
+colvars:   ( 0.302155 , 0.298293 , 0.416074 )
+colvars:   ( 0.273959 , 0.329057 , 0.441256 )
+colvars:   ( 0.37062 , 0.192802 , 0.312926 )
+colvars:   ( 0.306596 , 0.146796 , 0.212074 )
+colvars:   ( 0.504807 , 0.152059 , 0.337208 )
+colvars:   ( 0.584222 , 0.0534264 , 0.249932 )
+colvars:   ( 0.726131 , 0.0297241 , 0.302052 )
+colvars:   ( 0.592294 , 0.0197618 , 0.208817 )
+colvars:   ( 0.57514 , -0.0498975 , 0.103594 )
+colvars:   ( 0.613911 , 0.0714834 , 0.29223 )
+colvars:   ( 0.610919 , 0.0547113 , 0.267572 )
+colvars:   ( 0.649707 , 0.124292 , 0.385563 )
+colvars:   ( 0.474873 , 0.0605968 , 0.19464 )
+colvars:   ( 0.466979 , 0.000860634 , 0.108462 )
+colvars:   ( 0.363854 , 0.131653 , 0.225493 )
+colvars:   ( 0.227816 , 0.141861 , 0.158461 )
+colvars:   ( 0.128273 , 0.234386 , 0.225427 )
+colvars:   ( 0.197927 , 0.0626348 , 0.0326096 )
+colvars:   ( 0.143705 , 0.0244091 , -0.0517976 )
+colvars:   ( 0.235907 , 0.0344294 , 0.0167392 )
+colvars:   ( 0.221554 , -0.0435962 , -0.0982291 )
+colvars:   ( 0.261505 , -0.0480343 , -0.0805084 )
+colvars:   ( 0.303312 , -0.136178 , -0.175857 )
+colvars:   ( 0.255414 , -0.19285 , -0.281661 )
+colvars:   ( 0.428539 , -0.15295 , -0.124212 )
+colvars:   ( 0.512582 , -0.234282 , -0.185136 )
+colvars:   ( 0.655513 , -0.237945 , -0.105074 )
+colvars:   ( 0.459679 , -0.238211 , -0.221976 )
+colvars:   ( 0.465557 , -0.311174 , -0.318 )
+colvars:   ( 0.40552 , -0.158845 , -0.145951 )
+colvars:   ( 0.345088 , -0.151225 , -0.17152 )
+colvars:   ( 0.32608 , -0.0577453 , -0.0553256 )
+colvars:   ( 0.210737 , -0.159811 , -0.263183 )
+colvars:   ( 0.183488 , -0.20442 , -0.340246 )
+colvars:   ( -0.00671073 , -0.208265 , -0.458678 )
+colvars:   ( -0.10581 , -0.226727 , -0.542833 )
+colvars:   ( 0.103587 , -0.262864 , -0.467513 )
+colvars:   ( 0.122325 , -0.116007 , -0.256048 )
+colvars:   ( -0.00760195 , -0.119923 , -0.338709 )
+colvars:   ( -0.104241 , -0.0329536 , -0.277592 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( 5.21011 , 0.599752 , 1.66278 )
+colvars:   ( 4.46767 , 0.514287 , 1.42583 )
+colvars:   ( 4.46767 , 0.514287 , 1.42583 )
+colvars:   ( 5.95106 , 0.685045 , 1.89925 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( -0.66753 , -0.0861754 , -0.419444 )
+colvars:   ( -0.598793 , -0.174281 , -0.388979 )
+colvars:   ( -0.548158 , -0.150883 , -0.327622 )
+colvars:   ( -0.553361 , -0.203962 , -0.35626 )
+colvars:   ( -0.543067 , -0.141684 , -0.318436 )
+colvars:   ( -0.523804 , -0.301845 , -0.369602 )
+colvars:   ( -0.485115 , -0.345117 , -0.34967 )
+colvars:   ( -0.459165 , -0.459129 , -0.373757 )
+colvars:   ( -0.41764 , -0.307967 , -0.265277 )
+colvars:   ( -0.411152 , -0.281402 , -0.247028 )
+colvars:   ( -0.366738 , -0.301994 , -0.211329 )
+colvars:   ( -0.302367 , -0.263173 , -0.129328 )
+colvars:   ( -0.252281 , -0.27895 , -0.085789 )
+colvars:   ( -0.325318 , -0.153624 , -0.104184 )
+colvars:   ( -0.290805 , -0.122899 , -0.055851 )
+colvars:   ( -0.386519 , -0.0923014 , -0.138855 )
+colvars:   ( -0.417212 , 0.0120587 , -0.123804 )
+colvars:   ( -0.474647 , 0.063107 , -0.159207 )
+colvars:   ( -0.455224 , 0.0278664 , -0.155157 )
+colvars:   ( -0.442968 , 0.0879107 , -0.116339 )
+colvars:   ( -0.500424 , -0.0293682 , -0.225948 )
+colvars:   ( -0.534577 , -0.0310604 , -0.261123 )
+colvars:   ( -0.586486 , -0.100256 , -0.343948 )
+colvars:   ( -0.475616 , -0.0634342 , -0.215952 )
+colvars:   ( -0.482053 , -0.0168402 , -0.201907 )
+colvars:   ( -0.414917 , -0.142542 , -0.189625 )
+colvars:   ( -0.350463 , -0.176261 , -0.139509 )
+colvars:   ( -0.295062 , -0.272117 , -0.125905 )
+colvars:   ( -0.307746 , -0.0991835 , -0.0624773 )
+colvars:   ( -0.29179 , -0.0797481 , -0.0378264 )
+colvars:   ( -0.289821 , -0.0513831 , -0.0233405 )
+colvars:   ( -0.253724 , 0.0277934 , 0.0479436 )
+colvars:   ( -0.234472 , 0.0560423 , 0.0798017 )
+colvars:   ( -0.30185 , 0.119951 , 0.0400426 )
+colvars:   ( -0.272784 , 0.163978 , 0.0887478 )
+colvars:   ( -0.377458 , 0.150201 , -0.022846 )
+colvars:   ( -0.430459 , 0.231176 , -0.0405895 )
+colvars:   ( -0.508779 , 0.255645 , -0.10876 )
+colvars:   ( -0.439331 , 0.209835 , -0.0589382 )
+colvars:   ( -0.444112 , 0.274236 , -0.0353756 )
+colvars:   ( -0.441093 , 0.117862 , -0.101249 )
+colvars:   ( -0.44512 , 0.0855573 , -0.119545 )
+colvars:   ( -0.465681 , -0.0134083 , -0.183889 )
+colvars:   ( -0.371648 , 0.0730804 , -0.0509772 )
+colvars:   ( -0.37356 , 0.100763 , -0.0407045 )
+colvars:   ( -0.199704 , 0.107026 , 0.13732 )
+colvars:   ( -0.145284 , 0.1086 , 0.192875 )
+colvars:   ( -0.231857 , 0.184133 , 0.138889 )
+colvars:   ( -0.304689 , 0.0296625 , -0.00261076 )
+colvars:   ( -0.231413 , 0.0147291 , 0.0646776 )
+colvars:   ( -0.172664 , -0.0735964 , 0.0849759 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 9.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: colvarmodule::end_of_step(), step = 9.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "group1".
+colvars:   End of step for colvar "group2".
+colvars:   End of step for colvar "fitting_group1".
+colvars: ----------------------------------------------------------------------
+colvars: Step 9, atoms_new_colvar_forces = { ( -4.91392645926424e+00 , -4.78354531687070e-01 , -1.39619988059762e+00 ), ( -4.23305884780525e+00 , -4.04262063894514e-01 , -1.10167278383500e+00 ), ( -4.31028839697398e+00 , -4.32005112276300e-01 , -1.13930590856027e+00 ), ( -5.79632262732491e+00 , -6.11790903768499e-01 , -1.67985596207422e+00 ), (  2.69382053999768e-01 ,  1.25478466987595e-01 ,  3.65240538808074e-01 ), (  5.30205583008023e+00 ,  6.67881948967973e-01 ,  1.99364353829785e+00 ), (  4.48055204292375e+00 ,  5.55293047410926e-01 ,  1.72858092947742e+00 ), ( -4.53242727510913e-02 ,  3.20593150676229e-02 ,  3.71888776093524e-01 ), (  4.45967856098579e+00 ,  5.45008042861195e-01 ,  1.69569854356309e+00 ), (  5.91107943140383e+00 ,  6.98235090240089e-01 ,  2.10431632234368e+00 ), (  1.22403891305727e-02 ,  4.20550206168737e-02 ,  3.12872795008926e-01 ), ( -2.12391322996941e-04 ,  3.51203463737099e-02 ,  2.86745499073317e-01 ), (  2.16776872887153e-02 ,  5.01072337327672e-02 ,  3.55466855085267e-01 ), (  4.53021258186663e-02 ,  3.91780386785694e-02 ,  2.08742319671006e-01 ), (  1.57904867750500e-02 ,  2.38969326720686e-02 ,  1.56222654966668e-01 ), (  1.18287811551815e-01 ,  5.97578523001544e-02 ,  1.98352484870876e-01 ), (  1.67009717114514e-01 ,  6.54850482940890e-02 ,  1.26128324451353e-01 ), (  2.51484170048454e-01 ,  9.28311309487453e-02 ,  1.42845864193466e-01 ), (  1.37070160525086e-01 ,  4.76281665264511e-02 ,  5.36606379111071e-02 ), (  1.32171559729858e-01 ,  3.80132223916730e-02 , -1.27456875581090e-02 ), (  1.13487049449578e-01 ,  4.21151863718765e-02 ,  6.62822948290591e-02 ), (  7.63418376715962e-02 ,  2.36509551170928e-02 ,  6.44934673773689e-03 ), (  6.32203858685036e-02 ,  2.40367443921425e-02 ,  4.16148852737993e-02 ), ( -7.42614556335675e-04 , -2.83738966827861e-03 , -2.13121661541531e-02 ), ( -1.50740598991539e-02 , -1.59795212905273e-02 , -9.34449304075277e-02 ), ( -5.10630458821023e-02 , -1.08891564905611e-02 ,  3.58680014850378e-02 ), ( -1.22646768338075e-01 , -3.43997144551907e-02 ,  1.89512433421106e-02 ), ( -1.66788805970042e-01 , -3.77314303498387e-02 ,  9.95216766404465e-02 ), ( -1.09818909430557e-01 , -3.65487013332218e-02 , -2.98676931507554e-02 ), ( -1.48084597629049e-01 , -5.53390393636705e-02 , -8.96239836590932e-02 ), ( -5.39136842169272e-02 , -1.69537682150749e-02 , -6.60130000650828e-03 ), ( -3.21694905209136e-02 , -1.58028299577319e-02 , -5.02854795889152e-02 ), (  2.70329980947698e-02 ,  8.00797613028162e-03 , -7.06751342333167e-04 ), (  1.46150130702782e-03 , -1.62269426707087e-02 , -1.35814526781097e-01 ), ( -1.73697791017358e-02 , -2.88718298453524e-02 , -1.92913469723319e-01 ), (  5.10806956956508e-02 , -2.74863623601343e-03 , -1.47057670884840e-01 ), (  8.21222916884362e-02 , -3.10617064293883e-03 , -2.25724988678412e-01 ), (  1.46733283375062e-01 ,  1.76998043841258e-02 , -2.13834152603038e-01 ), (  2.03480472695023e-02 , -2.83754617248093e-02 , -2.80914143807489e-01 ), (  2.14451854438670e-02 , -3.69380339824519e-02 , -3.53375659821508e-01 ), ( -3.55725250144994e-02 , -4.09833596594847e-02 , -2.47199471705149e-01 ), ( -1.00032182737161e-01 , -6.56674034689093e-02 , -2.91065479520581e-01 ), ( -1.39600838208372e-01 , -7.11535661152981e-02 , -2.39214377766981e-01 ), ( -1.60910842962379e-01 , -8.67305353722443e-02 , -3.14160443699850e-01 ), ( -1.90071419859278e-01 , -1.03657481132018e-01 , -3.80950258633566e-01 ), ( -2.06415112665146e-01 , -1.01239344797800e-01 , -3.21357793188336e-01 ), ( -2.51093806299783e-01 , -1.18127062642584e-01 , -3.49957723265751e-01 ), ( -1.28270395442697e-01 , -7.87314622598084e-02 , -3.28624089938550e-01 ), ( -1.82363573694134e-01 , -8.63441521289618e-02 , -2.58658535128284e-01 ), ( -2.39014910464563e-01 , -1.05193984024581e-01 , -2.74031630992006e-01 ), ( -2.76904944904725e-01 , -1.06549981011579e-01 , -1.92616589050566e-01 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 9, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 9, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: getnumatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: Executing script function "cv_getnumatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: getnumactiveatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: Executing script function "cv_getnumactiveatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: getnumactiveatomgroups
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: Executing script function "cv_getnumactiveatomgroups"
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 10
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 10, atoms_ids[size = 51] = { 0, 3, 9, 10, 5, 11, 13, 15, 19, 20, 21, 23, 25, 29, 30, 31, 33, 35, 39, 40, 41, 43, 45, 49, 50, 51, 53, 55, 59, 60, 61, 63, 65, 69, 70, 71, 73, 75, 79, 80, 81, 83, 85, 89, 90, 91, 92, 93, 96, 98, 100 }
+colvars: Step 10, atoms_refcount[size = 51] = { 5, 5, 5, 5, 3, 5, 5, 3, 5, 5, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3 }
+colvars: Step 10, atoms_masses[size = 51] = { 14.007, 12.011, 12.011, 15.999, 12.011, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011, 12.011 }
+colvars: Step 10, atoms_charges[size = 51] = { -0.62, -0.1, 0.51, -0.51, -0.27, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, 0.07, -0.27 }
+colvars: Step 10, atoms_positions[size = 51] = { (  8.34775811559923e+00 ,  4.39270288750945e-02 , -7.64674527447090e-01 ), (  6.99015060344983e+00 , -5.28654838136395e-01 , -6.34144555536668e-01 ), (  6.22743396930196e+00 , -2.89879607184241e-01 ,  6.83197187675189e-01 ), (  4.98332409334377e+00 , -1.98456890727064e-01 ,  6.87234950535801e-01 ), (  7.04895826785284e+00 , -2.02841613924265e+00 , -9.85620442392675e-01 ), (  6.90131845320265e+00 , -2.67628622636842e-01 ,  1.84264357169036e+00 ), (  6.18261440050233e+00 , -1.17670220777049e-01 ,  3.13118660804336e+00 ), (  7.12969433751879e+00 , -3.35680652336380e-01 ,  4.28503772503019e+00 ), (  5.29253135527729e+00 ,  1.11289914537956e+00 ,  3.31144920081355e+00 ), (  4.11341113553082e+00 ,  1.05270222696094e+00 ,  3.63946188402543e+00 ), (  5.87483291148707e+00 ,  2.26612775399137e+00 ,  2.99291808497733e+00 ), (  5.21288218233115e+00 ,  3.59483636987744e+00 ,  2.89017476261959e+00 ), (  6.33778269382874e+00 ,  4.55392840471158e+00 ,  2.44292221389244e+00 ), (  3.90736828557834e+00 ,  3.74001732699088e+00 ,  2.02634249627287e+00 ), (  2.86216241234034e+00 ,  4.12496626340601e+00 ,  2.53177091658216e+00 ), (  3.85570437251192e+00 ,  3.24026057383498e+00 ,  7.55004313381073e-01 ), (  2.67101051130264e+00 ,  3.10947735928082e+00 , -1.03748879769602e-01 ), (  3.03667107279091e+00 ,  2.72082034295573e+00 , -1.58267128144666e+00 ), (  1.57645987327715e+00 ,  2.17201170366100e+00 ,  5.58898221912687e-01 ), (  4.39572022444068e-01 ,  2.48637696550970e+00 ,  5.39052019817798e-01 ), (  1.97518629797634e+00 ,  1.00561062528445e+00 ,  1.06271551157552e+00 ), (  1.17478869838474e+00 ,  4.45031176098170e-02 ,  1.69201496031117e+00 ), (  2.01846155214988e+00 , -1.15674706353646e+00 ,  2.01296064067269e+00 ), (  5.39500145364343e-01 ,  6.10790093980941e-01 ,  2.95452140096997e+00 ), ( -6.59871345662798e-01 ,  3.58332426277972e-01 ,  3.17464616891419e+00 ), (  1.31939486528605e+00 ,  1.33329077272868e+00 ,  3.83604631037267e+00 ), (  8.56110299823718e-01 ,  1.93160690859167e+00 ,  5.04830818361770e+00 ), (  2.03247776335589e+00 ,  2.60799796092075e+00 ,  5.62937340995863e+00 ), ( -3.56784467007829e-01 ,  2.91750779164715e+00 ,  4.97982149780186e+00 ), ( -1.16533896424590e+00 ,  3.04247270492991e+00 ,  5.90578034932131e+00 ), ( -4.49302128018119e-01 ,  3.65408419381410e+00 ,  3.84673249600533e+00 ), ( -1.48549160764506e+00 ,  4.55855770175891e+00 ,  3.53173500540108e+00 ), ( -7.36778602155233e-01 ,  5.39463728504328e+00 ,  2.42783652284936e+00 ), ( -2.75429493601640e+00 ,  3.88495310831184e+00 ,  2.92392603038740e+00 ), ( -3.84004300593541e+00 ,  4.44894809174040e+00 ,  2.83567925268557e+00 ), ( -2.59730901504765e+00 ,  2.62297594102584e+00 ,  2.46757898386656e+00 ), ( -3.72073899481800e+00 ,  1.89762666622178e+00 ,  2.04241256570179e+00 ), ( -3.41711338214382e+00 ,  8.42924467140121e-01 ,  9.51820920540742e-01 ), ( -4.29578488467706e+00 ,  1.07269310551473e+00 ,  3.24883841176961e+00 ), ( -5.53817460298205e+00 ,  8.88660537135122e-01 ,  3.33499180466238e+00 ), ( -3.43753839468245e+00 ,  6.56253856247153e-01 ,  4.13779791848132e+00 ), ( -3.77484953192977e+00 ,  6.70651498660891e-02 ,  5.47879973382342e+00 ), ( -2.38816632628263e+00 , -3.55037752169867e-01 ,  6.15868154173364e+00 ), ( -4.47491739437376e+00 ,  9.93160103503444e-01 ,  6.42790245984648e+00 ), ( -5.32587875364056e+00 ,  6.08348264432282e-01 ,  7.19295012540872e+00 ), ( -6.27935941976524e+00 ,  3.56260233814347e+00 ,  6.70653063020309e+00 ), ( -6.91604181506208e+00 ,  4.29488461026496e+00 ,  7.42745578704558e+00 ), ( -6.74194524338962e+00 ,  3.20747938706531e+00 ,  5.52161705465893e+00 ), ( -4.10781226164041e+00 ,  2.29942706847021e+00 ,  6.47894013701247e+00 ), ( -4.87668857972487e+00 ,  3.20892310894696e+00 ,  7.21294517264761e+00 ), ( -4.09422317163253e+00 ,  4.55260246966294e+00 ,  7.28741798003129e+00 ) }
+colvars: Step 10, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 10, atom_groups_ids[size = 0] = 
+colvars: Step 10, atom_groups_refcount[size = 0] = 
+colvars: Step 10, atom_groups_masses[size = 0] = 
+colvars: Step 10, atom_groups_charges[size = 0] = 
+colvars: Step 10, atom_groups_coms[size = 0] = 
+colvars: Step 10, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 10, volmaps_ids[size = 0] = 
+colvars: Step 10, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 10
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   [3/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = group1, cvc = 0
+colvars:   [2/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = group2, cvc = 0
+colvars:   Calculating colvar "group1", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar "group2", components 0 through 1.
+colvars:   [1/4]: calc_colvars_items_smp(), first = 3, last = 3, cv = fitting_group1, cvc = 0
+colvars:   Calculating colvar "fitting_group1", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:     Colvar component no. 1 within colvar "group1" has value (  8.34775811559923e+00 ,  4.39270288750945e-02 , -7.64674527447090e-01 ,  6.99015060344983e+00 , -5.28654838136395e-01 , -6.34144555536668e-01 ,  6.22743396930196e+00 , -2.89879607184241e-01 ,  6.83197187675189e-01 ,  4.98332409334377e+00 , -1.98456890727064e-01 ,  6.87234950535801e-01 ).
+colvars:   Calculating gradients of colvar "group1".
+colvars:     Done calculating gradients of colvar "group1".
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar components.
+colvars:   Done calculating colvar "group1".
+colvars:     Colvar component no. 1 within colvar "group2" has value (  6.90131845320265e+00 , -2.67628622636842e-01 ,  1.84264357169036e+00 ,  6.18261440050233e+00 , -1.17670220777049e-01 ,  3.13118660804336e+00 ,  5.29253135527729e+00 ,  1.11289914537956e+00 ,  3.31144920081355e+00 ,  4.11341113553082e+00 ,  1.05270222696094e+00 ,  3.63946188402543e+00 ).
+colvars:   Calculating gradients of colvar "group2".
+colvars:     Done calculating gradients of colvar "group2".
+colvars:   Done calculating colvar "group2".
+colvars:     Colvar component no. 1 within colvar "one" has value ( -3.24830306441272e-01 ,  4.56308785799901e-03 ,  9.45761307226337e-01 ).
+colvars:   Calculating gradients of colvar "one".
+colvars:     Calculating fit gradients.
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Colvar component no. 1 within colvar "fitting_group1" has value (  8.34775811559923e+00 ,  4.39270288750945e-02 , -7.64674527447090e-01 ,  6.99015060344983e+00 , -5.28654838136395e-01 , -6.34144555536668e-01 ,  7.04895826785284e+00 , -2.02841613924265e+00 , -9.85620442392675e-01 ,  6.22743396930196e+00 , -2.89879607184241e-01 ,  6.83197187675189e-01 ,  4.98332409334377e+00 , -1.98456890727064e-01 ,  6.87234950535801e-01 ,  6.90131845320265e+00 , -2.67628622636842e-01 ,  1.84264357169036e+00 ,  6.18261440050233e+00 , -1.17670220777049e-01 ,  3.13118660804336e+00 ,  7.12969433751879e+00 , -3.35680652336380e-01 ,  4.28503772503019e+00 ,  5.29253135527729e+00 ,  1.11289914537956e+00 ,  3.31144920081355e+00 ,  4.11341113553082e+00 ,  1.05270222696094e+00 ,  3.63946188402543e+00 ,  5.87483291148707e+00 ,  2.26612775399137e+00 ,  2.99291808497733e+00 ,  5.21288218233115e+00 ,  3.59483636987744e+00 ,  2.89017476261959e+00 ,  6.33778269382874e+00 ,  4.55392840471158e+00 ,  2.44292221389244e+00 ,  3.90736828557834e+00 ,  3.74001732699088e+00 ,  2.02634249627287e+00 ,  2.86216241234034e+00 ,  4.12496626340601e+00 ,  2.53177091658216e+00 ,  3.85570437251192e+00 ,  3.24026057383498e+00 ,  7.55004313381073e-01 ,  2.67101051130264e+00 ,  3.10947735928082e+00 , -1.03748879769602e-01 ,  3.03667107279091e+00 ,  2.72082034295573e+00 , -1.58267128144666e+00 ,  1.57645987327715e+00 ,  2.17201170366100e+00 ,  5.58898221912687e-01 ,  4.39572022444068e-01 ,  2.48637696550970e+00 ,  5.39052019817798e-01 ,  1.97518629797634e+00 ,  1.00561062528445e+00 ,  1.06271551157552e+00 ,  1.17478869838474e+00 ,  4.45031176098170e-02 ,  1.69201496031117e+00 ,  2.01846155214988e+00 , -1.15674706353646e+00 ,  2.01296064067269e+00 ,  5.39500145364343e-01 ,  6.10790093980941e-01 ,  2.95452140096997e+00 , -6.59871345662798e-01 ,  3.58332426277972e-01 ,  3.17464616891419e+00 ,  1.31939486528605e+00 ,  1.33329077272868e+00 ,  3.83604631037267e+00 ,  8.56110299823718e-01 ,  1.93160690859167e+00 ,  5.04830818361770e+00 ,  2.03247776335589e+00 ,  2.60799796092075e+00 ,  5.62937340995863e+00 , -3.56784467007829e-01 ,  2.91750779164715e+00 ,  4.97982149780186e+00 , -1.16533896424590e+00 ,  3.04247270492991e+00 ,  5.90578034932131e+00 , -4.49302128018119e-01 ,  3.65408419381410e+00 ,  3.84673249600533e+00 , -1.48549160764506e+00 ,  4.55855770175891e+00 ,  3.53173500540108e+00 , -7.36778602155233e-01 ,  5.39463728504328e+00 ,  2.42783652284936e+00 , -2.75429493601640e+00 ,  3.88495310831184e+00 ,  2.92392603038740e+00 , -3.84004300593541e+00 ,  4.44894809174040e+00 ,  2.83567925268557e+00 , -2.59730901504765e+00 ,  2.62297594102584e+00 ,  2.46757898386656e+00 , -3.72073899481800e+00 ,  1.89762666622178e+00 ,  2.04241256570179e+00 , -3.41711338214382e+00 ,  8.42924467140121e-01 ,  9.51820920540742e-01 , -4.29578488467706e+00 ,  1.07269310551473e+00 ,  3.24883841176961e+00 , -5.53817460298205e+00 ,  8.88660537135122e-01 ,  3.33499180466238e+00 , -3.43753839468245e+00 ,  6.56253856247153e-01 ,  4.13779791848132e+00 , -3.77484953192977e+00 ,  6.70651498660891e-02 ,  5.47879973382342e+00 , -2.38816632628263e+00 , -3.55037752169867e-01 ,  6.15868154173364e+00 , -4.47491739437376e+00 ,  9.93160103503444e-01 ,  6.42790245984648e+00 , -5.32587875364056e+00 ,  6.08348264432282e-01 ,  7.19295012540872e+00 , -6.27935941976524e+00 ,  3.56260233814347e+00 ,  6.70653063020309e+00 , -6.91604181506208e+00 ,  4.29488461026496e+00 ,  7.42745578704558e+00 , -6.74194524338962e+00 ,  3.20747938706531e+00 ,  5.52161705465893e+00 , -4.10781226164041e+00 ,  2.29942706847021e+00 ,  6.47894013701247e+00 , -4.87668857972487e+00 ,  3.20892310894696e+00 ,  7.21294517264761e+00 , -4.09422317163253e+00 ,  4.55260246966294e+00 ,  7.28741798003129e+00 ).
+colvars:   Calculating gradients of colvar "fitting_group1".
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating gradients of colvar "fitting_group1".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:   Done calculating colvar "fitting_group1".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Calculating fit gradients.
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value ( -3.24830306441272e-01 ,  4.56308785799901e-03 ,  9.45761307226337e-01 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "group1"'s properties.
+colvars:   Colvar "group1" has value (  8.34775811559923e+00 ,  4.39270288750945e-02 , -7.64674527447090e-01 ,  6.99015060344983e+00 , -5.28654838136395e-01 , -6.34144555536668e-01 ,  6.22743396930196e+00 , -2.89879607184241e-01 ,  6.83197187675189e-01 ,  4.98332409334377e+00 , -1.98456890727064e-01 ,  6.87234950535801e-01 ).
+colvars:   Done calculating colvar "group1"'s properties.
+colvars:   Calculating colvar "group2"'s properties.
+colvars:   Colvar "group2" has value (  6.90131845320265e+00 , -2.67628622636842e-01 ,  1.84264357169036e+00 ,  6.18261440050233e+00 , -1.17670220777049e-01 ,  3.13118660804336e+00 ,  5.29253135527729e+00 ,  1.11289914537956e+00 ,  3.31144920081355e+00 ,  4.11341113553082e+00 ,  1.05270222696094e+00 ,  3.63946188402543e+00 ).
+colvars:   Done calculating colvar "group2"'s properties.
+colvars:   Calculating colvar "fitting_group1"'s properties.
+colvars:   Colvar "fitting_group1" has value (  8.34775811559923e+00 ,  4.39270288750945e-02 , -7.64674527447090e-01 ,  6.99015060344983e+00 , -5.28654838136395e-01 , -6.34144555536668e-01 ,  7.04895826785284e+00 , -2.02841613924265e+00 , -9.85620442392675e-01 ,  6.22743396930196e+00 , -2.89879607184241e-01 ,  6.83197187675189e-01 ,  4.98332409334377e+00 , -1.98456890727064e-01 ,  6.87234950535801e-01 ,  6.90131845320265e+00 , -2.67628622636842e-01 ,  1.84264357169036e+00 ,  6.18261440050233e+00 , -1.17670220777049e-01 ,  3.13118660804336e+00 ,  7.12969433751879e+00 , -3.35680652336380e-01 ,  4.28503772503019e+00 ,  5.29253135527729e+00 ,  1.11289914537956e+00 ,  3.31144920081355e+00 ,  4.11341113553082e+00 ,  1.05270222696094e+00 ,  3.63946188402543e+00 ,  5.87483291148707e+00 ,  2.26612775399137e+00 ,  2.99291808497733e+00 ,  5.21288218233115e+00 ,  3.59483636987744e+00 ,  2.89017476261959e+00 ,  6.33778269382874e+00 ,  4.55392840471158e+00 ,  2.44292221389244e+00 ,  3.90736828557834e+00 ,  3.74001732699088e+00 ,  2.02634249627287e+00 ,  2.86216241234034e+00 ,  4.12496626340601e+00 ,  2.53177091658216e+00 ,  3.85570437251192e+00 ,  3.24026057383498e+00 ,  7.55004313381073e-01 ,  2.67101051130264e+00 ,  3.10947735928082e+00 , -1.03748879769602e-01 ,  3.03667107279091e+00 ,  2.72082034295573e+00 , -1.58267128144666e+00 ,  1.57645987327715e+00 ,  2.17201170366100e+00 ,  5.58898221912687e-01 ,  4.39572022444068e-01 ,  2.48637696550970e+00 ,  5.39052019817798e-01 ,  1.97518629797634e+00 ,  1.00561062528445e+00 ,  1.06271551157552e+00 ,  1.17478869838474e+00 ,  4.45031176098170e-02 ,  1.69201496031117e+00 ,  2.01846155214988e+00 , -1.15674706353646e+00 ,  2.01296064067269e+00 ,  5.39500145364343e-01 ,  6.10790093980941e-01 ,  2.95452140096997e+00 , -6.59871345662798e-01 ,  3.58332426277972e-01 ,  3.17464616891419e+00 ,  1.31939486528605e+00 ,  1.33329077272868e+00 ,  3.83604631037267e+00 ,  8.56110299823718e-01 ,  1.93160690859167e+00 ,  5.04830818361770e+00 ,  2.03247776335589e+00 ,  2.60799796092075e+00 ,  5.62937340995863e+00 , -3.56784467007829e-01 ,  2.91750779164715e+00 ,  4.97982149780186e+00 , -1.16533896424590e+00 ,  3.04247270492991e+00 ,  5.90578034932131e+00 , -4.49302128018119e-01 ,  3.65408419381410e+00 ,  3.84673249600533e+00 , -1.48549160764506e+00 ,  4.55855770175891e+00 ,  3.53173500540108e+00 , -7.36778602155233e-01 ,  5.39463728504328e+00 ,  2.42783652284936e+00 , -2.75429493601640e+00 ,  3.88495310831184e+00 ,  2.92392603038740e+00 , -3.84004300593541e+00 ,  4.44894809174040e+00 ,  2.83567925268557e+00 , -2.59730901504765e+00 ,  2.62297594102584e+00 ,  2.46757898386656e+00 , -3.72073899481800e+00 ,  1.89762666622178e+00 ,  2.04241256570179e+00 , -3.41711338214382e+00 ,  8.42924467140121e-01 ,  9.51820920540742e-01 , -4.29578488467706e+00 ,  1.07269310551473e+00 ,  3.24883841176961e+00 , -5.53817460298205e+00 ,  8.88660537135122e-01 ,  3.33499180466238e+00 , -3.43753839468245e+00 ,  6.56253856247153e-01 ,  4.13779791848132e+00 , -3.77484953192977e+00 ,  6.70651498660891e-02 ,  5.47879973382342e+00 , -2.38816632628263e+00 , -3.55037752169867e-01 ,  6.15868154173364e+00 , -4.47491739437376e+00 ,  9.93160103503444e-01 ,  6.42790245984648e+00 , -5.32587875364056e+00 ,  6.08348264432282e-01 ,  7.19295012540872e+00 , -6.27935941976524e+00 ,  3.56260233814347e+00 ,  6.70653063020309e+00 , -6.91604181506208e+00 ,  4.29488461026496e+00 ,  7.42745578704558e+00 , -6.74194524338962e+00 ,  3.20747938706531e+00 ,  5.52161705465893e+00 , -4.10781226164041e+00 ,  2.29942706847021e+00 ,  6.47894013701247e+00 , -4.87668857972487e+00 ,  3.20892310894696e+00 ,  7.21294517264761e+00 , -4.09422317163253e+00 ,  4.55260246966294e+00 ,  7.28741798003129e+00 ).
+colvars:   Done calculating colvar "fitting_group1"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( 67.0705 , 6.70705 , 13.4141 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( 67.0705 , 6.70705 , 13.4141 ) to colvar "one".
+colvars: Adding total bias energy: 58.0141
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "group1".
+colvars:   Done updating colvar "group1".
+colvars:   Updating colvar "group2".
+colvars:   Done updating colvar "group2".
+colvars:   Updating colvar "fitting_group1".
+colvars:   Done updating colvar "fitting_group1".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( 67.0705 , 6.70705 , 13.4141 )
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( -5.20295 , -0.595163 , -1.64708 )
+colvars:   ( -4.46153 , -0.510352 , -1.41237 )
+colvars:   ( -4.46153 , -0.510352 , -1.41237 )
+colvars:   ( -5.94288 , -0.679804 , -1.88132 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.960645 , 0.20727 , 0.681975 )
+colvars:   ( 0.830884 , 0.283707 , 0.70894 )
+colvars:   ( 0.814942 , 0.275855 , 0.688794 )
+colvars:   ( 0.708811 , 0.285512 , 0.638933 )
+colvars:   ( 0.695925 , 0.214392 , 0.534525 )
+colvars:   ( 0.614294 , 0.368914 , 0.696296 )
+colvars:   ( 0.497125 , 0.384887 , 0.648476 )
+colvars:   ( 0.413383 , 0.48958 , 0.7412 )
+colvars:   ( 0.409082 , 0.337554 , 0.531817 )
+colvars:   ( 0.370815 , 0.293518 , 0.44919 )
+colvars:   ( 0.378416 , 0.342947 , 0.52095 )
+colvars:   ( 0.301837 , 0.297301 , 0.413393 )
+colvars:   ( 0.273635 , 0.328033 , 0.438462 )
+colvars:   ( 0.369971 , 0.192162 , 0.310795 )
+colvars:   ( 0.306219 , 0.146232 , 0.210464 )
+colvars:   ( 0.503556 , 0.151643 , 0.334966 )
+colvars:   ( 0.5826 , 0.0533491 , 0.248158 )
+colvars:   ( 0.723846 , 0.029847 , 0.300027 )
+colvars:   ( 0.590758 , 0.0197121 , 0.207238 )
+colvars:   ( 0.57367 , -0.0497709 , 0.102563 )
+colvars:   ( 0.6124 , 0.0712476 , 0.290198 )
+colvars:   ( 0.609547 , 0.0544469 , 0.265647 )
+colvars:   ( 0.648277 , 0.123812 , 0.383008 )
+colvars:   ( 0.474125 , 0.0601924 , 0.193077 )
+colvars:   ( 0.466305 , 0.000586045 , 0.107342 )
+colvars:   ( 0.363565 , 0.130986 , 0.223763 )
+colvars:   ( 0.228131 , 0.141053 , 0.157065 )
+colvars:   ( 0.128996 , 0.233268 , 0.223677 )
+colvars:   ( 0.198279 , 0.0620654 , 0.0318832 )
+colvars:   ( 0.144334 , 0.0238752 , -0.0520959 )
+colvars:   ( 0.235965 , 0.0340363 , 0.0161204 )
+colvars:   ( 0.221577 , -0.0437392 , -0.0982334 )
+colvars:   ( 0.261215 , -0.0480571 , -0.0805785 )
+colvars:   ( 0.30301 , -0.136029 , -0.175454 )
+colvars:   ( 0.255306 , -0.19258 , -0.280708 )
+colvars:   ( 0.427739 , -0.152684 , -0.124074 )
+colvars:   ( 0.51146 , -0.233759 , -0.184679 )
+colvars:   ( 0.653794 , -0.237313 , -0.105025 )
+colvars:   ( 0.458912 , -0.237788 , -0.221353 )
+colvars:   ( 0.464775 , -0.310559 , -0.316877 )
+colvars:   ( 0.405086 , -0.158729 , -0.145745 )
+colvars:   ( 0.345036 , -0.151244 , -0.171207 )
+colvars:   ( 0.326212 , -0.0580833 , -0.0556372 )
+colvars:   ( 0.211248 , -0.159901 , -0.262401 )
+colvars:   ( 0.184175 , -0.204445 , -0.339074 )
+colvars:   ( -0.00547473 , -0.208274 , -0.45686 )
+colvars:   ( -0.10416 , -0.226756 , -0.540583 )
+colvars:   ( 0.104265 , -0.262599 , -0.465626 )
+colvars:   ( 0.123138 , -0.116236 , -0.255298 )
+colvars:   ( -0.00625371 , -0.120228 , -0.337536 )
+colvars:   ( -0.102514 , -0.0335414 , -0.27674 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( 5.20295 , 0.595163 , 1.64708 )
+colvars:   ( 4.46153 , 0.510352 , 1.41237 )
+colvars:   ( 4.46153 , 0.510352 , 1.41237 )
+colvars:   ( 5.94288 , 0.679804 , 1.88132 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( -0.664913 , -0.0859778 , -0.415805 )
+colvars:   ( -0.596637 , -0.173807 , -0.38523 )
+colvars:   ( -0.545927 , -0.150496 , -0.324005 )
+colvars:   ( -0.551694 , -0.203347 , -0.352805 )
+colvars:   ( -0.541432 , -0.141225 , -0.315444 )
+colvars:   ( -0.522538 , -0.300927 , -0.365881 )
+colvars:   ( -0.484335 , -0.344022 , -0.346143 )
+colvars:   ( -0.458742 , -0.457696 , -0.36981 )
+colvars:   ( -0.417104 , -0.306948 , -0.262287 )
+colvars:   ( -0.410792 , -0.280424 , -0.24439 )
+colvars:   ( -0.366203 , -0.301006 , -0.208424 )
+colvars:   ( -0.302027 , -0.262272 , -0.126923 )
+colvars:   ( -0.251932 , -0.278026 , -0.0833115 )
+colvars:   ( -0.324691 , -0.153039 , -0.102238 )
+colvars:   ( -0.290399 , -0.122366 , -0.0543501 )
+colvars:   ( -0.38539 , -0.091934 , -0.136805 )
+colvars:   ( -0.415766 , 0.01212 , -0.122141 )
+colvars:   ( -0.472648 , 0.0629672 , -0.157325 )
+colvars:   ( -0.453851 , 0.027912 , -0.153639 )
+colvars:   ( -0.441643 , 0.0878083 , -0.115285 )
+colvars:   ( -0.499083 , -0.0291587 , -0.224031 )
+colvars:   ( -0.533355 , -0.0308162 , -0.259278 )
+colvars:   ( -0.585228 , -0.0998259 , -0.341555 )
+colvars:   ( -0.474911 , -0.0630423 , -0.21442 )
+colvars:   ( -0.481406 , -0.0165546 , -0.200741 )
+colvars:   ( -0.414598 , -0.141907 , -0.187968 )
+colvars:   ( -0.350645 , -0.175478 , -0.138145 )
+colvars:   ( -0.295589 , -0.271054 , -0.124258 )
+colvars:   ( -0.307947 , -0.0986065 , -0.0616914 )
+colvars:   ( -0.292218 , -0.0791881 , -0.0373993 )
+colvars:   ( -0.28977 , -0.0509737 , -0.0226596 )
+colvars:   ( -0.253632 , 0.0279845 , 0.0480933 )
+colvars:   ( -0.234115 , 0.0561127 , 0.0799906 )
+colvars:   ( -0.301483 , 0.11988 , 0.0398636 )
+colvars:   ( -0.272571 , 0.163811 , 0.0881004 )
+colvars:   ( -0.37668 , 0.15001 , -0.0227826 )
+colvars:   ( -0.429409 , 0.230753 , -0.0407782 )
+colvars:   ( -0.507236 , 0.255104 , -0.108588 )
+colvars:   ( -0.438579 , 0.209517 , -0.0592538 )
+colvars:   ( -0.443341 , 0.273754 , -0.0361082 )
+colvars:   ( -0.440628 , 0.117823 , -0.101205 )
+colvars:   ( -0.444978 , 0.0856549 , -0.119581 )
+colvars:   ( -0.465704 , -0.013027 , -0.183388 )
+colvars:   ( -0.37197 , 0.0732619 , -0.0514237 )
+colvars:   ( -0.374025 , 0.100898 , -0.0414726 )
+colvars:   ( -0.200611 , 0.107163 , 0.13595 )
+colvars:   ( -0.146531 , 0.108771 , 0.19113 )
+colvars:   ( -0.232294 , 0.184008 , 0.137461 )
+colvars:   ( -0.30526 , 0.0299734 , -0.00305187 )
+colvars:   ( -0.232426 , 0.0151267 , 0.0638633 )
+colvars:   ( -0.173996 , -0.0729419 , 0.0844146 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 10.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
+colvars: Saving collective variables state to "test.tmp.colvars.state".
+colvars: Using colvarproxy_namd::output_stream()
+colvars:   Writing formatted state for bias "harmonic1"
+colvars: colvarmodule::end_of_step(), step = 10.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "group1".
+colvars:   End of step for colvar "group2".
+colvars:   End of step for colvar "fitting_group1".
+colvars: ----------------------------------------------------------------------
+colvars: Step 10, atoms_new_colvar_forces = { ( -4.90721521818644e+00 , -4.73870786712652e-01 , -1.38091477818025e+00 ), ( -4.22727947915419e+00 , -4.00452243715495e-01 , -1.08866450508672e+00 ), ( -4.30440996742968e+00 , -4.28187255104780e-01 , -1.12624661622607e+00 ), ( -5.78839020894122e+00 , -6.06637961847330e-01 , -1.66224301649813e+00 ), (  2.69014751613858e-01 ,  1.25358618238813e-01 ,  3.64789105177912e-01 ), (  5.29470412581475e+00 ,  6.63150876426976e-01 ,  1.97749961084672e+00 ), (  4.47431659059565e+00 ,  5.51217931478780e-01 ,  1.71470785458333e+00 ), ( -4.53596158039452e-02 ,  3.18840627601026e-02 ,  3.71390215390095e-01 ), (  4.45350387722105e+00 ,  5.40958244259191e-01 ,  1.68190394486273e+00 ), (  5.90290505873046e+00 ,  6.92898590570129e-01 ,  2.08612444512667e+00 ), (  1.22126331866665e-02 ,  4.19406780340398e-02 ,  3.12525703172802e-01 ), ( -1.89394613707761e-04 ,  3.50298648912931e-02 ,  2.86469456014899e-01 ), (  2.17026752784405e-02 ,  5.00075282522233e-02 ,  3.55150927912739e-01 ), (  4.52793272988443e-02 ,  3.91235906882275e-02 ,  2.08557220462046e-01 ), (  1.58193300286871e-02 ,  2.38650932441996e-02 ,  1.56113879996155e-01 ), (  1.18165693090680e-01 ,  5.97093876394846e-02 ,  1.98160954730796e-01 ), (  1.66833895016226e-01 ,  6.54691100847247e-02 ,  1.26016621253944e-01 ), (  2.51198093154190e-01 ,  9.28141306260056e-02 ,  1.42701941432096e-01 ), (  1.36906860890021e-01 ,  4.76240982493063e-02 ,  5.35989609398464e-02 ), (  1.32026557753796e-01 ,  3.80374903598184e-02 , -1.27220490949054e-02 ), (  1.13317635725557e-01 ,  4.20888774190430e-02 ,  6.61671896305862e-02 ), (  7.61922963739712e-02 ,  2.36307558005545e-02 ,  6.36968734366083e-03 ), (  6.30491839407602e-02 ,  2.39861444751687e-02 ,  4.14538911418829e-02 ), ( -7.86494290214823e-04 , -2.84997613756573e-03 , -2.13431538111226e-02 ), ( -1.51013213602507e-02 , -1.59685447206908e-02 , -9.33996609892180e-02 ), ( -5.10330310243135e-02 , -1.09209992052759e-02 ,  3.57950318514191e-02 ), ( -1.22513991104271e-01 , -3.44255258188375e-02 ,  1.89196500716248e-02 ), ( -1.66593126748012e-01 , -3.77856611671253e-02 ,  9.94187969247893e-02 ), ( -1.09668061787916e-01 , -3.65411120110773e-02 , -2.98082150050602e-02 ), ( -1.47884159951637e-01 , -5.53128169067022e-02 , -8.94951448539763e-02 ), ( -5.38050059720047e-02 , -1.69374144538034e-02 , -6.53920598676141e-03 ), ( -3.20550484318294e-02 , -1.57546688528021e-02 , -5.01400797346093e-02 ), (  2.71003511424442e-02 ,  8.05558174944536e-03 , -5.87867940786607e-04 ), (  1.52713215699579e-03 , -1.61490539427529e-02 , -1.35590342281533e-01 ), ( -1.72647112458419e-02 , -2.87683438518996e-02 , -1.92607880448279e-01 ), (  5.10597482439506e-02 , -2.67372040503736e-03 , -1.46856235504666e-01 ), (  8.20513443320531e-02 , -3.00612150775692e-03 , -2.25457045193199e-01 ), (  1.46558386589924e-01 ,  1.77905963189787e-02 , -2.13613377753834e-01 ), (  2.03330229305949e-02 , -2.82705894952819e-02 , -2.80606754848932e-01 ), (  2.14339555948247e-02 , -3.68053410607088e-02 , -3.52985572218408e-01 ), ( -3.55420123674877e-02 , -4.09057515777496e-02 , -2.46950953915162e-01 ), ( -9.99417416209531e-02 , -6.55888745871515e-02 , -2.90788430582709e-01 ), ( -1.39492151096945e-01 , -7.11103908817001e-02 , -2.39025312091656e-01 ), ( -1.60721409442294e-01 , -8.66386440202250e-02 , -3.13825121559050e-01 ), ( -1.89850057174861e-01 , -1.03546550046362e-01 , -3.80546615670789e-01 ), ( -2.06085649306466e-01 , -1.01111515874264e-01 , -3.20910555605155e-01 ), ( -2.50690197418701e-01 , -1.17984671586598e-01 , -3.49453608696638e-01 ), ( -1.28028542025109e-01 , -7.85902187842150e-02 , -3.28165409791750e-01 ), ( -1.82122317573020e-01 , -8.62623196497184e-02 , -2.58349718696580e-01 ), ( -2.38679358248130e-01 , -1.05100891525063e-01 , -2.73672453172879e-01 ), ( -2.76510254384952e-01 , -1.06483286115883e-01 , -1.92325407427920e-01 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 10, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 10, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: getnumatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: Executing script function "cv_getnumatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: getnumactiveatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: Executing script function "cv_getnumactiveatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: getnumactiveatomgroups
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: Executing script function "cv_getnumactiveatomgroups"
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 11
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 11, atoms_ids[size = 51] = { 0, 3, 9, 10, 5, 11, 13, 15, 19, 20, 21, 23, 25, 29, 30, 31, 33, 35, 39, 40, 41, 43, 45, 49, 50, 51, 53, 55, 59, 60, 61, 63, 65, 69, 70, 71, 73, 75, 79, 80, 81, 83, 85, 89, 90, 91, 92, 93, 96, 98, 100 }
+colvars: Step 11, atoms_refcount[size = 51] = { 5, 5, 5, 5, 3, 5, 5, 3, 5, 5, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3 }
+colvars: Step 11, atoms_masses[size = 51] = { 14.007, 12.011, 12.011, 15.999, 12.011, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011, 12.011 }
+colvars: Step 11, atoms_charges[size = 51] = { -0.62, -0.1, 0.51, -0.51, -0.27, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, 0.07, -0.27 }
+colvars: Step 11, atoms_positions[size = 51] = { (  8.33989652596687e+00 ,  4.37784895057247e-02 , -7.65588589205091e-01 ), (  6.98942183552189e+00 , -5.33578963318607e-01 , -6.30345719465742e-01 ), (  6.21574626624381e+00 , -2.97977564188025e-01 ,  6.86730285151580e-01 ), (  4.98174048287727e+00 , -1.95662624042359e-01 ,  6.91717886073371e-01 ), (  7.05065634311566e+00 , -2.03049004075621e+00 , -9.79362510556569e-01 ), (  6.90030778768189e+00 , -2.66843270521422e-01 ,  1.84891147568226e+00 ), (  6.18422920482057e+00 , -1.18746306728174e-01 ,  3.14586292085145e+00 ), (  7.12024786069621e+00 , -3.39139905946113e-01 ,  4.28353219426788e+00 ), (  5.29035739768275e+00 ,  1.11257765822196e+00 ,  3.31605860203451e+00 ), (  4.12015961033106e+00 ,  1.04963184027854e+00 ,  3.64341243715756e+00 ), (  5.87320938131017e+00 ,  2.25943775728641e+00 ,  2.99532323655327e+00 ), (  5.21460824073739e+00 ,  3.59406844683129e+00 ,  2.89331623199200e+00 ), (  6.33648153033934e+00 ,  4.54439309911936e+00 ,  2.43803927314067e+00 ), (  3.90893824316231e+00 ,  3.74054027462900e+00 ,  2.02866662801620e+00 ), (  2.85178279175922e+00 ,  4.12837904124339e+00 ,  2.52784179556043e+00 ), (  3.86480984721616e+00 ,  3.24029379334385e+00 ,  7.50630541184627e-01 ), (  2.66855007312622e+00 ,  3.09506737302471e+00 , -1.05570547346993e-01 ), (  3.03480083010960e+00 ,  2.72160086873890e+00 , -1.57499534729745e+00 ), (  1.57258918789361e+00 ,  2.17883844709657e+00 ,  5.48129606098152e-01 ), (  4.37174994281082e-01 ,  2.49496443849042e+00 ,  5.36164612719916e-01 ), (  1.97956860962535e+00 ,  1.00342808156705e+00 ,  1.06673411380361e+00 ), (  1.17837235004353e+00 ,  5.47484601953032e-02 ,  1.69222321530186e+00 ), (  2.02013932698568e+00 , -1.15071693488931e+00 ,  2.01095937665247e+00 ), (  5.43445388214036e-01 ,  6.10623613737296e-01 ,  2.94620123320234e+00 ), ( -6.55516802788368e-01 ,  3.55967038646797e-01 ,  3.17311244502176e+00 ), (  1.32230539727642e+00 ,  1.33662047778142e+00 ,  3.83594474675778e+00 ), (  8.58493041787829e-01 ,  1.93756430053514e+00 ,  5.04354534429340e+00 ), (  2.03020280879893e+00 ,  2.61319458720498e+00 ,  5.63214215280723e+00 ), ( -3.54493344367681e-01 ,  2.91714629572789e+00 ,  4.97804445234563e+00 ), ( -1.16317793575365e+00 ,  3.04536875480708e+00 ,  5.90527907810562e+00 ), ( -4.56997665157424e-01 ,  3.64256089882158e+00 ,  3.84588521388551e+00 ), ( -1.48864716069633e+00 ,  4.55495951618193e+00 ,  3.52701224906812e+00 ), ( -7.31998500857074e-01 ,  5.39670953743225e+00 ,  2.43240573927225e+00 ), ( -2.76043877081303e+00 ,  3.88195838914561e+00 ,  2.92172497691190e+00 ), ( -3.83655800207824e+00 ,  4.45487150145009e+00 ,  2.83258820678848e+00 ), ( -2.59982512815912e+00 ,  2.62960582150409e+00 ,  2.46175627757411e+00 ), ( -3.72483017568435e+00 ,  1.88842108509526e+00 ,  2.03569362921275e+00 ), ( -3.41674062596946e+00 ,  8.50658448856212e-01 ,  9.42931751107171e-01 ), ( -4.29738088737320e+00 ,  1.06924065433557e+00 ,  3.24986009184129e+00 ), ( -5.53574944736067e+00 ,  8.81853210644467e-01 ,  3.33322930420472e+00 ), ( -3.42985203154369e+00 ,  6.60805330089051e-01 ,  4.13978457976856e+00 ), ( -3.77006292042066e+00 ,  5.91423770166127e-02 ,  5.47469431926495e+00 ), ( -2.38548666440762e+00 , -3.45313164861201e-01 ,  6.16230742959650e+00 ), ( -4.47512784749258e+00 ,  9.94701715919259e-01 ,  6.43113361680443e+00 ), ( -5.32797291281713e+00 ,  6.08780004872583e-01 ,  7.19550451845062e+00 ), ( -6.27190177315000e+00 ,  3.56557744419283e+00 ,  6.70756545526345e+00 ), ( -6.91922175772896e+00 ,  4.29474385581630e+00 ,  7.43148031565427e+00 ), ( -6.74325099782148e+00 ,  3.20658513246779e+00 ,  5.52273116069913e+00 ), ( -4.11289081713227e+00 ,  2.29553198796951e+00 ,  6.47520971040690e+00 ), ( -4.86771915066433e+00 ,  3.20343344496405e+00 ,  7.21347983898504e+00 ), ( -4.09714919691758e+00 ,  4.56216329369550e+00 ,  7.29069443330947e+00 ) }
+colvars: Step 11, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 11, atom_groups_ids[size = 0] = 
+colvars: Step 11, atom_groups_refcount[size = 0] = 
+colvars: Step 11, atom_groups_masses[size = 0] = 
+colvars: Step 11, atom_groups_charges[size = 0] = 
+colvars: Step 11, atom_groups_coms[size = 0] = 
+colvars: Step 11, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 11, volmaps_ids[size = 0] = 
+colvars: Step 11, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 11
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   [2/4]: calc_colvars_items_smp(), first = 3, last = 3, cv = fitting_group1, cvc = 0
+colvars:   [3/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = group2, cvc = 0
+colvars:   Calculating colvar "fitting_group1", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar components.
+colvars:   [1/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = group1, cvc = 0
+colvars:   Calculating colvar "group1", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar "group2", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:     Colvar component no. 1 within colvar "group1" has value (  8.33989652596687e+00 ,  4.37784895057247e-02 , -7.65588589205091e-01 ,  6.98942183552189e+00 , -5.33578963318607e-01 , -6.30345719465742e-01 ,  6.21574626624381e+00 , -2.97977564188025e-01 ,  6.86730285151580e-01 ,  4.98174048287727e+00 , -1.95662624042359e-01 ,  6.91717886073371e-01 ).
+colvars:   Calculating gradients of colvar "group1".
+colvars:     Done calculating gradients of colvar "group1".
+colvars:   Done calculating colvar "group1".
+colvars:     Colvar component no. 1 within colvar "group2" has value (  6.90030778768189e+00 , -2.66843270521422e-01 ,  1.84891147568226e+00 ,  6.18422920482057e+00 , -1.18746306728174e-01 ,  3.14586292085145e+00 ,  5.29035739768275e+00 ,  1.11257765822196e+00 ,  3.31605860203451e+00 ,  4.12015961033106e+00 ,  1.04963184027854e+00 ,  3.64341243715756e+00 ).
+colvars:   Calculating gradients of colvar "group2".
+colvars:     Colvar component no. 1 within colvar "one" has value ( -3.22392395713355e-01 ,  4.49513088585881e-03 ,  9.46595445258703e-01 ).
+colvars:   Calculating gradients of colvar "one".
+colvars:     Done calculating gradients of colvar "group2".
+colvars:   Done calculating colvar "group2".
+colvars:     Calculating fit gradients.
+colvars:     Colvar component no. 1 within colvar "fitting_group1" has value (  8.33989652596687e+00 ,  4.37784895057247e-02 , -7.65588589205091e-01 ,  6.98942183552189e+00 , -5.33578963318607e-01 , -6.30345719465742e-01 ,  7.05065634311566e+00 , -2.03049004075621e+00 , -9.79362510556569e-01 ,  6.21574626624381e+00 , -2.97977564188025e-01 ,  6.86730285151580e-01 ,  4.98174048287727e+00 , -1.95662624042359e-01 ,  6.91717886073371e-01 ,  6.90030778768189e+00 , -2.66843270521422e-01 ,  1.84891147568226e+00 ,  6.18422920482057e+00 , -1.18746306728174e-01 ,  3.14586292085145e+00 ,  7.12024786069621e+00 , -3.39139905946113e-01 ,  4.28353219426788e+00 ,  5.29035739768275e+00 ,  1.11257765822196e+00 ,  3.31605860203451e+00 ,  4.12015961033106e+00 ,  1.04963184027854e+00 ,  3.64341243715756e+00 ,  5.87320938131017e+00 ,  2.25943775728641e+00 ,  2.99532323655327e+00 ,  5.21460824073739e+00 ,  3.59406844683129e+00 ,  2.89331623199200e+00 ,  6.33648153033934e+00 ,  4.54439309911936e+00 ,  2.43803927314067e+00 ,  3.90893824316231e+00 ,  3.74054027462900e+00 ,  2.02866662801620e+00 ,  2.85178279175922e+00 ,  4.12837904124339e+00 ,  2.52784179556043e+00 ,  3.86480984721616e+00 ,  3.24029379334385e+00 ,  7.50630541184627e-01 ,  2.66855007312622e+00 ,  3.09506737302471e+00 , -1.05570547346993e-01 ,  3.03480083010960e+00 ,  2.72160086873890e+00 , -1.57499534729745e+00 ,  1.57258918789361e+00 ,  2.17883844709657e+00 ,  5.48129606098152e-01 ,  4.37174994281082e-01 ,  2.49496443849042e+00 ,  5.36164612719916e-01 ,  1.97956860962535e+00 ,  1.00342808156705e+00 ,  1.06673411380361e+00 ,  1.17837235004353e+00 ,  5.47484601953032e-02 ,  1.69222321530186e+00 ,  2.02013932698568e+00 , -1.15071693488931e+00 ,  2.01095937665247e+00 ,  5.43445388214036e-01 ,  6.10623613737296e-01 ,  2.94620123320234e+00 , -6.55516802788368e-01 ,  3.55967038646797e-01 ,  3.17311244502176e+00 ,  1.32230539727642e+00 ,  1.33662047778142e+00 ,  3.83594474675778e+00 ,  8.58493041787829e-01 ,  1.93756430053514e+00 ,  5.04354534429340e+00 ,  2.03020280879893e+00 ,  2.61319458720498e+00 ,  5.63214215280723e+00 , -3.54493344367681e-01 ,  2.91714629572789e+00 ,  4.97804445234563e+00 , -1.16317793575365e+00 ,  3.04536875480708e+00 ,  5.90527907810562e+00 , -4.56997665157424e-01 ,  3.64256089882158e+00 ,  3.84588521388551e+00 , -1.48864716069633e+00 ,  4.55495951618193e+00 ,  3.52701224906812e+00 , -7.31998500857074e-01 ,  5.39670953743225e+00 ,  2.43240573927225e+00 , -2.76043877081303e+00 ,  3.88195838914561e+00 ,  2.92172497691190e+00 , -3.83655800207824e+00 ,  4.45487150145009e+00 ,  2.83258820678848e+00 , -2.59982512815912e+00 ,  2.62960582150409e+00 ,  2.46175627757411e+00 , -3.72483017568435e+00 ,  1.88842108509526e+00 ,  2.03569362921275e+00 , -3.41674062596946e+00 ,  8.50658448856212e-01 ,  9.42931751107171e-01 , -4.29738088737320e+00 ,  1.06924065433557e+00 ,  3.24986009184129e+00 , -5.53574944736067e+00 ,  8.81853210644467e-01 ,  3.33322930420472e+00 , -3.42985203154369e+00 ,  6.60805330089051e-01 ,  4.13978457976856e+00 , -3.77006292042066e+00 ,  5.91423770166127e-02 ,  5.47469431926495e+00 , -2.38548666440762e+00 , -3.45313164861201e-01 ,  6.16230742959650e+00 , -4.47512784749258e+00 ,  9.94701715919259e-01 ,  6.43113361680443e+00 , -5.32797291281713e+00 ,  6.08780004872583e-01 ,  7.19550451845062e+00 , -6.27190177315000e+00 ,  3.56557744419283e+00 ,  6.70756545526345e+00 , -6.91922175772896e+00 ,  4.29474385581630e+00 ,  7.43148031565427e+00 , -6.74325099782148e+00 ,  3.20658513246779e+00 ,  5.52273116069913e+00 , -4.11289081713227e+00 ,  2.29553198796951e+00 ,  6.47520971040690e+00 , -4.86771915066433e+00 ,  3.20343344496405e+00 ,  7.21347983898504e+00 , -4.09714919691758e+00 ,  4.56216329369550e+00 ,  7.29069443330947e+00 ).
+colvars:   Calculating gradients of colvar "fitting_group1".
+colvars:     Done calculating gradients of colvar "fitting_group1".
+colvars:   Done calculating colvar "fitting_group1".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Calculating fit gradients.
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value ( -3.22392395713355e-01 ,  4.49513088585881e-03 ,  9.46595445258703e-01 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "group1"'s properties.
+colvars:   Colvar "group1" has value (  8.33989652596687e+00 ,  4.37784895057247e-02 , -7.65588589205091e-01 ,  6.98942183552189e+00 , -5.33578963318607e-01 , -6.30345719465742e-01 ,  6.21574626624381e+00 , -2.97977564188025e-01 ,  6.86730285151580e-01 ,  4.98174048287727e+00 , -1.95662624042359e-01 ,  6.91717886073371e-01 ).
+colvars:   Done calculating colvar "group1"'s properties.
+colvars:   Calculating colvar "group2"'s properties.
+colvars:   Colvar "group2" has value (  6.90030778768189e+00 , -2.66843270521422e-01 ,  1.84891147568226e+00 ,  6.18422920482057e+00 , -1.18746306728174e-01 ,  3.14586292085145e+00 ,  5.29035739768275e+00 ,  1.11257765822196e+00 ,  3.31605860203451e+00 ,  4.12015961033106e+00 ,  1.04963184027854e+00 ,  3.64341243715756e+00 ).
+colvars:   Done calculating colvar "group2"'s properties.
+colvars:   Calculating colvar "fitting_group1"'s properties.
+colvars:   Colvar "fitting_group1" has value (  8.33989652596687e+00 ,  4.37784895057247e-02 , -7.65588589205091e-01 ,  6.98942183552189e+00 , -5.33578963318607e-01 , -6.30345719465742e-01 ,  7.05065634311566e+00 , -2.03049004075621e+00 , -9.79362510556569e-01 ,  6.21574626624381e+00 , -2.97977564188025e-01 ,  6.86730285151580e-01 ,  4.98174048287727e+00 , -1.95662624042359e-01 ,  6.91717886073371e-01 ,  6.90030778768189e+00 , -2.66843270521422e-01 ,  1.84891147568226e+00 ,  6.18422920482057e+00 , -1.18746306728174e-01 ,  3.14586292085145e+00 ,  7.12024786069621e+00 , -3.39139905946113e-01 ,  4.28353219426788e+00 ,  5.29035739768275e+00 ,  1.11257765822196e+00 ,  3.31605860203451e+00 ,  4.12015961033106e+00 ,  1.04963184027854e+00 ,  3.64341243715756e+00 ,  5.87320938131017e+00 ,  2.25943775728641e+00 ,  2.99532323655327e+00 ,  5.21460824073739e+00 ,  3.59406844683129e+00 ,  2.89331623199200e+00 ,  6.33648153033934e+00 ,  4.54439309911936e+00 ,  2.43803927314067e+00 ,  3.90893824316231e+00 ,  3.74054027462900e+00 ,  2.02866662801620e+00 ,  2.85178279175922e+00 ,  4.12837904124339e+00 ,  2.52784179556043e+00 ,  3.86480984721616e+00 ,  3.24029379334385e+00 ,  7.50630541184627e-01 ,  2.66855007312622e+00 ,  3.09506737302471e+00 , -1.05570547346993e-01 ,  3.03480083010960e+00 ,  2.72160086873890e+00 , -1.57499534729745e+00 ,  1.57258918789361e+00 ,  2.17883844709657e+00 ,  5.48129606098152e-01 ,  4.37174994281082e-01 ,  2.49496443849042e+00 ,  5.36164612719916e-01 ,  1.97956860962535e+00 ,  1.00342808156705e+00 ,  1.06673411380361e+00 ,  1.17837235004353e+00 ,  5.47484601953032e-02 ,  1.69222321530186e+00 ,  2.02013932698568e+00 , -1.15071693488931e+00 ,  2.01095937665247e+00 ,  5.43445388214036e-01 ,  6.10623613737296e-01 ,  2.94620123320234e+00 , -6.55516802788368e-01 ,  3.55967038646797e-01 ,  3.17311244502176e+00 ,  1.32230539727642e+00 ,  1.33662047778142e+00 ,  3.83594474675778e+00 ,  8.58493041787829e-01 ,  1.93756430053514e+00 ,  5.04354534429340e+00 ,  2.03020280879893e+00 ,  2.61319458720498e+00 ,  5.63214215280723e+00 , -3.54493344367681e-01 ,  2.91714629572789e+00 ,  4.97804445234563e+00 , -1.16317793575365e+00 ,  3.04536875480708e+00 ,  5.90527907810562e+00 , -4.56997665157424e-01 ,  3.64256089882158e+00 ,  3.84588521388551e+00 , -1.48864716069633e+00 ,  4.55495951618193e+00 ,  3.52701224906812e+00 , -7.31998500857074e-01 ,  5.39670953743225e+00 ,  2.43240573927225e+00 , -2.76043877081303e+00 ,  3.88195838914561e+00 ,  2.92172497691190e+00 , -3.83655800207824e+00 ,  4.45487150145009e+00 ,  2.83258820678848e+00 , -2.59982512815912e+00 ,  2.62960582150409e+00 ,  2.46175627757411e+00 , -3.72483017568435e+00 ,  1.88842108509526e+00 ,  2.03569362921275e+00 , -3.41674062596946e+00 ,  8.50658448856212e-01 ,  9.42931751107171e-01 , -4.29738088737320e+00 ,  1.06924065433557e+00 ,  3.24986009184129e+00 , -5.53574944736067e+00 ,  8.81853210644467e-01 ,  3.33322930420472e+00 , -3.42985203154369e+00 ,  6.60805330089051e-01 ,  4.13978457976856e+00 , -3.77006292042066e+00 ,  5.91423770166127e-02 ,  5.47469431926495e+00 , -2.38548666440762e+00 , -3.45313164861201e-01 ,  6.16230742959650e+00 , -4.47512784749258e+00 ,  9.94701715919259e-01 ,  6.43113361680443e+00 , -5.32797291281713e+00 ,  6.08780004872583e-01 ,  7.19550451845062e+00 , -6.27190177315000e+00 ,  3.56557744419283e+00 ,  6.70756545526345e+00 , -6.91922175772896e+00 ,  4.29474385581630e+00 ,  7.43148031565427e+00 , -6.74325099782148e+00 ,  3.20658513246779e+00 ,  5.52273116069913e+00 , -4.11289081713227e+00 ,  2.29553198796951e+00 ,  6.47520971040690e+00 , -4.86771915066433e+00 ,  3.20343344496405e+00 ,  7.21347983898504e+00 , -4.09714919691758e+00 ,  4.56216329369550e+00 ,  7.29069443330947e+00 ).
+colvars:   Done calculating colvar "fitting_group1"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( 66.9473 , 6.69473 , 13.3895 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( 66.9473 , 6.69473 , 13.3895 ) to colvar "one".
+colvars: Adding total bias energy: 57.84
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "group1".
+colvars:   Done updating colvar "group1".
+colvars:   Updating colvar "group2".
+colvars:   Done updating colvar "group2".
+colvars:   Updating colvar "fitting_group1".
+colvars:   Done updating colvar "fitting_group1".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( 66.9473 , 6.69473 , 13.3895 )
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( -5.19605 , -0.590483 , -1.63117 )
+colvars:   ( -4.45561 , -0.506339 , -1.39873 )
+colvars:   ( -4.45561 , -0.506339 , -1.39873 )
+colvars:   ( -5.935 , -0.674459 , -1.86314 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.957579 , 0.206963 , 0.677893 )
+colvars:   ( 0.82837 , 0.2831 , 0.704709 )
+colvars:   ( 0.812345 , 0.275342 , 0.684693 )
+colvars:   ( 0.70689 , 0.28477 , 0.63505 )
+colvars:   ( 0.694052 , 0.213836 , 0.531192 )
+colvars:   ( 0.612848 , 0.367838 , 0.692092 )
+colvars:   ( 0.496265 , 0.383633 , 0.6445 )
+colvars:   ( 0.412941 , 0.487947 , 0.736719 )
+colvars:   ( 0.408528 , 0.336402 , 0.528462 )
+colvars:   ( 0.370478 , 0.292427 , 0.446259 )
+colvars:   ( 0.377869 , 0.341828 , 0.517672 )
+colvars:   ( 0.301538 , 0.296295 , 0.410691 )
+colvars:   ( 0.273329 , 0.326996 , 0.435649 )
+colvars:   ( 0.369338 , 0.191513 , 0.308646 )
+colvars:   ( 0.305861 , 0.145659 , 0.208839 )
+colvars:   ( 0.502318 , 0.151221 , 0.332704 )
+colvars:   ( 0.580989 , 0.0532704 , 0.246365 )
+colvars:   ( 0.721568 , 0.0299716 , 0.297982 )
+colvars:   ( 0.589235 , 0.0196607 , 0.205639 )
+colvars:   ( 0.572214 , -0.0496437 , 0.101516 )
+colvars:   ( 0.610902 , 0.0710068 , 0.288144 )
+colvars:   ( 0.60819 , 0.0541764 , 0.263699 )
+colvars:   ( 0.646861 , 0.123322 , 0.380426 )
+colvars:   ( 0.473395 , 0.0597794 , 0.191494 )
+colvars:   ( 0.465651 , 0.000304383 , 0.106202 )
+colvars:   ( 0.363298 , 0.130306 , 0.222012 )
+colvars:   ( 0.228471 , 0.14023 , 0.155652 )
+colvars:   ( 0.129745 , 0.232132 , 0.221908 )
+colvars:   ( 0.198656 , 0.0614855 , 0.0311433 )
+colvars:   ( 0.144991 , 0.0233311 , -0.0524055 )
+colvars:   ( 0.236047 , 0.033636 , 0.0154899 )
+colvars:   ( 0.221623 , -0.0438856 , -0.0982455 )
+colvars:   ( 0.260948 , -0.0480808 , -0.0806554 )
+colvars:   ( 0.302731 , -0.135879 , -0.175058 )
+colvars:   ( 0.255222 , -0.192307 , -0.279759 )
+colvars:   ( 0.42696 , -0.152416 , -0.123946 )
+colvars:   ( 0.510357 , -0.23323 , -0.184232 )
+colvars:   ( 0.65209 , -0.236675 , -0.10499 )
+colvars:   ( 0.458167 , -0.237362 , -0.22074 )
+colvars:   ( 0.464016 , -0.309939 , -0.315763 )
+colvars:   ( 0.404675 , -0.158615 , -0.145553 )
+colvars:   ( 0.345011 , -0.151267 , -0.170907 )
+colvars:   ( 0.326371 , -0.0584309 , -0.0559652 )
+colvars:   ( 0.211789 , -0.159996 , -0.261629 )
+colvars:   ( 0.184894 , -0.204475 , -0.33791 )
+colvars:   ( -0.00420391 , -0.208287 , -0.455043 )
+colvars:   ( -0.102471 , -0.226789 , -0.538331 )
+colvars:   ( 0.104975 , -0.262332 , -0.463739 )
+colvars:   ( 0.123982 , -0.116472 , -0.254555 )
+colvars:   ( -0.00487049 , -0.12054 , -0.336366 )
+colvars:   ( -0.100751 , -0.0341408 , -0.275891 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( 5.19605 , 0.590483 , 1.63117 )
+colvars:   ( 4.45561 , 0.506339 , 1.39873 )
+colvars:   ( 4.45561 , 0.506339 , 1.39873 )
+colvars:   ( 5.935 , 0.674459 , 1.86314 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( -0.662314 , -0.0857846 , -0.412142 )
+colvars:   ( -0.594498 , -0.17334 , -0.381457 )
+colvars:   ( -0.543709 , -0.150118 , -0.320362 )
+colvars:   ( -0.550047 , -0.202737 , -0.349328 )
+colvars:   ( -0.539817 , -0.140768 , -0.31243 )
+colvars:   ( -0.521292 , -0.300015 , -0.362138 )
+colvars:   ( -0.483578 , -0.342932 , -0.342594 )
+colvars:   ( -0.458343 , -0.45627 , -0.36584 )
+colvars:   ( -0.416589 , -0.305932 , -0.259277 )
+colvars:   ( -0.410453 , -0.279445 , -0.241731 )
+colvars:   ( -0.365685 , -0.300023 , -0.205497 )
+colvars:   ( -0.3017 , -0.261374 , -0.124497 )
+colvars:   ( -0.251594 , -0.277108 , -0.0808113 )
+colvars:   ( -0.324079 , -0.152455 , -0.100272 )
+colvars:   ( -0.290007 , -0.121833 , -0.0528296 )
+colvars:   ( -0.384275 , -0.0915677 , -0.134734 )
+colvars:   ( -0.414332 , 0.0121828 , -0.120458 )
+colvars:   ( -0.470661 , 0.0628277 , -0.155422 )
+colvars:   ( -0.452495 , 0.0279618 , -0.152102 )
+colvars:   ( -0.440334 , 0.0877128 , -0.114213 )
+colvars:   ( -0.49776 , -0.0289453 , -0.222095 )
+colvars:   ( -0.532156 , -0.0305656 , -0.257415 )
+colvars:   ( -0.583996 , -0.0993912 , -0.339143 )
+colvars:   ( -0.47423 , -0.0626427 , -0.212872 )
+colvars:   ( -0.480784 , -0.0162585 , -0.19956 )
+colvars:   ( -0.414303 , -0.141265 , -0.186294 )
+colvars:   ( -0.35085 , -0.174689 , -0.136766 )
+colvars:   ( -0.296138 , -0.269986 , -0.122594 )
+colvars:   ( -0.308168 , -0.0980209 , -0.0608902 )
+colvars:   ( -0.292668 , -0.0786171 , -0.0369583 )
+colvars:   ( -0.289736 , -0.0505569 , -0.0219625 )
+colvars:   ( -0.253555 , 0.0281846 , 0.048259 )
+colvars:   ( -0.233769 , 0.0561899 , 0.080197 )
+colvars:   ( -0.301131 , 0.11982 , 0.0396995 )
+colvars:   ( -0.272372 , 0.163659 , 0.0874669 )
+colvars:   ( -0.375918 , 0.149831 , -0.0227038 )
+colvars:   ( -0.428377 , 0.230344 , -0.0409524 )
+colvars:   ( -0.505712 , 0.254577 , -0.108401 )
+colvars:   ( -0.437849 , 0.209216 , -0.0595566 )
+colvars:   ( -0.442594 , 0.273292 , -0.0368289 )
+colvars:   ( -0.440188 , 0.117802 , -0.101149 )
+colvars:   ( -0.444864 , 0.0857708 , -0.119606 )
+colvars:   ( -0.465758 , -0.0126292 , -0.182876 )
+colvars:   ( -0.372318 , 0.073463 , -0.05186 )
+colvars:   ( -0.374519 , 0.101056 , -0.0422317 )
+colvars:   ( -0.201538 , 0.10732 , 0.13459 )
+colvars:   ( -0.147798 , 0.108964 , 0.189393 )
+colvars:   ( -0.23275 , 0.183904 , 0.136043 )
+colvars:   ( -0.305856 , 0.0303019 , -0.00348203 )
+colvars:   ( -0.233462 , 0.0155426 , 0.0630591 )
+colvars:   ( -0.17535 , -0.072272 , 0.0838643 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 11.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: colvarmodule::end_of_step(), step = 11.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "group1".
+colvars:   End of step for colvar "group2".
+colvars:   End of step for colvar "fitting_group1".
+colvars: ----------------------------------------------------------------------
+colvars: Step 11, atoms_new_colvar_forces = { ( -4.90078343283082e+00 , -4.69304939716054e-01 , -1.36541654232102e+00 ), ( -4.22173864945088e+00 , -3.96579211311637e-01 , -1.07547405982912e+00 ), ( -4.29876725746840e+00 , -4.24306744780342e-01 , -1.11300446941000e+00 ), ( -5.78076668885247e+00 , -6.01391375743044e-01 , -1.64438175232614e+00 ), (  2.68636078315130e-01 ,  1.25224014736973e-01 ,  3.64331369994507e-01 ), (  5.28760305095590e+00 ,  6.58306388945491e-01 ,  1.96112134983409e+00 ), (  4.46829684153746e+00 ,  5.47040898538111e-01 ,  1.70063240131138e+00 ), ( -4.54023956339813e-02 ,  3.16776544920516e-02 ,  3.70879550465582e-01 ), (  4.44754945706128e+00 ,  5.36809513694409e-01 ,  1.66791086412683e+00 ), (  5.89502605346830e+00 ,  6.87440092337066e-01 ,  2.06767076232209e+00 ), (  1.21843034227425e-02 ,  4.18052959825408e-02 ,  3.12175108656937e-01 ), ( -1.62618102043321e-04 ,  3.49212496434206e-02 ,  2.86193795220697e-01 ), (  2.17343226901442e-02 ,  4.98873878221798e-02 ,  3.54837926670121e-01 ), (  4.52596785697127e-02 ,  3.90586460782221e-02 ,  2.08374109794610e-01 ), (  1.58538228914107e-02 ,  2.38257529877301e-02 ,  1.56009062475107e-01 ), (  1.18043219659774e-01 ,  5.96537616383347e-02 ,  1.97970486543308e-01 ), (  1.66656553754429e-01 ,  6.54532082555734e-02 ,  1.25907131884304e-01 ), (  2.50907095860839e-01 ,  9.27993251652997e-02 ,  1.42559451292976e-01 ), (  1.36739936503245e-01 ,  4.76224964818958e-02 ,  5.35374623532944e-02 ), (  1.31879223673249e-01 ,  3.80690478972656e-02 , -1.26964879861136e-02 ), (  1.13141394409887e-01 ,  4.20615216140231e-02 ,  6.60485051673235e-02 ), (  7.60339342339692e-02 ,  2.36107162974138e-02 ,  6.28416739353432e-03 ), (  6.28654041122315e-02 ,  2.39309972060159e-02 ,  4.12828419792915e-02 ), ( -8.35563968785369e-04 , -2.86329479710402e-03 , -2.13786742540487e-02 ), ( -1.51337174937063e-02 , -1.59541245139078e-02 , -9.33585281143269e-02 ), ( -5.10049654171213e-02 , -1.09589661405002e-02 ,  3.57183867004734e-02 ), ( -1.22379223950270e-01 , -3.44586629208166e-02 ,  1.88860376509928e-02 ), ( -1.66392710395628e-01 , -3.78540757063262e-02 ,  9.93142380172693e-02 ), ( -1.09511965645556e-01 , -3.65354269878942e-02 , -2.97468795261682e-02 ), ( -1.47677186588062e-01 , -5.52859983018182e-02 , -8.93637689973341e-02 ), ( -5.36897552770025e-02 , -1.69208906193615e-02 , -6.47263810149609e-03 ), ( -3.19311971427954e-02 , -1.57009459162498e-02 , -4.99865053421004e-02 ), (  2.71783388133797e-02 ,  8.10915997456257e-03 , -4.58466748998743e-04 ), (  1.59987902378828e-03 , -1.60588035212056e-02 , -1.35358167121535e-01 ), ( -1.71502863079521e-02 , -2.86486967752420e-02 , -1.92292202522445e-01 ), (  5.10413359017399e-02 , -2.58480080072415e-03 , -1.46649401714235e-01 ), (  8.19802503728982e-02 , -2.88604582924412e-03 , -2.25184391896305e-01 ), (  1.46378492350565e-01 ,  1.79021935732166e-02 , -2.13390534719039e-01 ), (  2.03173362292667e-02 , -2.81455653081005e-02 , -2.80296367683953e-01 ), (  2.14223207336109e-02 , -3.66473521516703e-02 , -3.52591445070795e-01 ), ( -3.55128696236089e-02 , -4.08137237993783e-02 , -2.46702100673147e-01 ), ( -9.98529723625791e-02 , -6.54966394007973e-02 , -2.90512763082388e-01 ), ( -1.39387121834031e-01 , -7.10601043642288e-02 , -2.38841167077406e-01 ), ( -1.60529005762194e-01 , -8.65329339682001e-02 , -3.13488499661599e-01 ), ( -1.89625501057259e-01 , -1.03418749868344e-01 , -3.80141619715457e-01 ), ( -2.05742146333561e-01 , -1.00967320951149e-01 , -3.20453183152707e-01 ), ( -2.50269018572833e-01 , -1.17824980701032e-01 , -3.48937154277653e-01 ), ( -1.27774241837926e-01 , -7.84284067810070e-02 , -3.27695656311434e-01 ), ( -1.81874256847324e-01 , -8.61700864243677e-02 , -2.58037329988097e-01 ), ( -2.38332407520861e-01 , -1.04997600001132e-01 , -2.73307023037450e-01 ), ( -2.76101168267298e-01 , -1.06412855260919e-01 , -1.92027229192213e-01 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 11, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 11, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: getnumatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: Executing script function "cv_getnumatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: getnumactiveatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: Executing script function "cv_getnumactiveatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: getnumactiveatomgroups
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: Executing script function "cv_getnumactiveatomgroups"
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 12
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 12, atoms_ids[size = 51] = { 0, 3, 9, 10, 5, 11, 13, 15, 19, 20, 21, 23, 25, 29, 30, 31, 33, 35, 39, 40, 41, 43, 45, 49, 50, 51, 53, 55, 59, 60, 61, 63, 65, 69, 70, 71, 73, 75, 79, 80, 81, 83, 85, 89, 90, 91, 92, 93, 96, 98, 100 }
+colvars: Step 12, atoms_refcount[size = 51] = { 5, 5, 5, 5, 3, 5, 5, 3, 5, 5, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3 }
+colvars: Step 12, atoms_masses[size = 51] = { 14.007, 12.011, 12.011, 15.999, 12.011, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011, 12.011 }
+colvars: Step 12, atoms_charges[size = 51] = { -0.62, -0.1, 0.51, -0.51, -0.27, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, 0.07, -0.27 }
+colvars: Step 12, atoms_positions[size = 51] = { (  8.33221458616166e+00 ,  4.35240194596424e-02 , -7.66030780479140e-01 ), (  6.98806425757258e+00 , -5.37810311097262e-01 , -6.26349647331231e-01 ), (  6.20348614978163e+00 , -3.06508109468488e-01 ,  6.90173411870864e-01 ), (  4.98036901916146e+00 , -1.92631738004506e-01 ,  6.96004385678091e-01 ), (  7.05216884472931e+00 , -2.03267024040295e+00 , -9.73295825255848e-01 ), (  6.89883683926379e+00 , -2.65998242898190e-01 ,  1.85500090020127e+00 ), (  6.18567860587742e+00 , -1.20661274862779e-01 ,  3.15959980871046e+00 ), (  7.11129887748832e+00 , -3.42540715561059e-01 ,  4.28291306597860e+00 ), (  5.28914294283639e+00 ,  1.11216297431019e+00 ,  3.32053027954548e+00 ), (  4.12685137907208e+00 ,  1.04660829171537e+00 ,  3.64758189867345e+00 ), (  5.87096740802154e+00 ,  2.25415274518504e+00 ,  2.99697544006320e+00 ), (  5.21735848461560e+00 ,  3.59298233811180e+00 ,  2.89686929389489e+00 ), (  6.33480970096802e+00 ,  4.53566617377819e+00 ,  2.43250728524615e+00 ), (  3.90962688169957e+00 ,  3.73996516051568e+00 ,  2.03110560361885e+00 ), (  2.84169952185721e+00 ,  4.13207466760969e+00 ,  2.52391525387548e+00 ), (  3.87448379573895e+00 ,  3.24054073488516e+00 ,  7.46656271121759e-01 ), (  2.66540088662928e+00 ,  3.08071427694430e+00 , -1.06948776577169e-01 ), (  3.03343586756372e+00 ,  2.72234638656259e+00 , -1.56639273202783e+00 ), (  1.57123880468663e+00 ,  2.18521828854670e+00 ,  5.36140700280098e-01 ), (  4.33221607223244e-01 ,  2.50395086530901e+00 ,  5.33416986325957e-01 ), (  1.98504702243356e+00 ,  1.00234847816603e+00 ,  1.07074354564732e+00 ), (  1.18077541027169e+00 ,  6.53689673177442e-02 ,  1.69226430609757e+00 ), (  2.02206467836376e+00 , -1.14472594761737e+00 ,  2.00914031973690e+00 ), (  5.46808959195410e-01 ,  6.10075626469495e-01 ,  2.93916872266926e+00 ), ( -6.50615460135450e-01 ,  3.54018439017094e-01 ,  3.17163168329279e+00 ), (  1.32451023183092e+00 ,  1.33948783531163e+00 ,  3.83444335546463e+00 ), (  8.59694930478069e-01 ,  1.94335942266418e+00 ,  5.03925529093421e+00 ), (  2.02963863244139e+00 ,  2.61908349136240e+00 ,  5.63550046903603e+00 ), ( -3.51844184523290e-01 ,  2.91687912000407e+00 ,  4.97610808070261e+00 ), ( -1.16094265390643e+00 ,  3.04808227265965e+00 ,  5.90447813097405e+00 ), ( -4.64349504781026e-01 ,  3.63017888319001e+00 ,  3.84568116619849e+00 ), ( -1.49206739475396e+00 ,  4.55228680080772e+00 ,  3.52091755495627e+00 ), ( -7.27174485366121e-01 ,  5.39873112983284e+00 ,  2.43698850432327e+00 ), ( -2.76549994203998e+00 ,  3.87909092947422e+00 ,  2.91955278431552e+00 ), ( -3.83320694871914e+00 ,  4.46089668565823e+00 ,  2.82972610602657e+00 ), ( -2.60193378324243e+00 ,  2.63707500181704e+00 ,  2.45582159900282e+00 ), ( -3.72981911892557e+00 ,  1.87760712012116e+00 ,  2.02904580470210e+00 ), ( -3.41570312436543e+00 ,  8.58003564587794e-01 ,  9.34084900309542e-01 ), ( -4.30067653974697e+00 ,  1.06684783467702e+00 ,  3.24916609074616e+00 ), ( -5.53241246992859e+00 ,  8.75038253548931e-01 ,  3.33169955912849e+00 ), ( -3.42189965148397e+00 ,  6.65020150722877e-01 ,  4.14396823941459e+00 ), ( -3.76400342980764e+00 ,  5.18364871068631e-02 ,  5.46948036416195e+00 ), ( -2.38376264792475e+00 , -3.36662883499113e-01 ,  6.16551886812340e+00 ), ( -4.47478519017763e+00 ,  9.96780026303595e-01 ,  6.43424940827949e+00 ), ( -5.33061567930435e+00 ,  6.08703030602428e-01 ,  7.19820914998331e+00 ), ( -6.26390807988011e+00 ,  3.56865160210561e+00 ,  6.70876978233037e+00 ), ( -6.92318478431468e+00 ,  4.29502014255646e+00 ,  7.43603016595229e+00 ), ( -6.74513867300062e+00 ,  3.20536849185209e+00 ,  5.52310114289021e+00 ), ( -4.11757953139702e+00 ,  2.29049008233997e+00 ,  6.47023954517971e+00 ), ( -4.85863836232743e+00 ,  3.19870850025164e+00 ,  7.21444112192501e+00 ), ( -4.09973971458373e+00 ,  4.57064905249189e+00 ,  7.29314379280119e+00 ) }
+colvars: Step 12, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 12, atom_groups_ids[size = 0] = 
+colvars: Step 12, atom_groups_refcount[size = 0] = 
+colvars: Step 12, atom_groups_masses[size = 0] = 
+colvars: Step 12, atom_groups_charges[size = 0] = 
+colvars: Step 12, atom_groups_coms[size = 0] = 
+colvars: Step 12, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 12, volmaps_ids[size = 0] = 
+colvars: Step 12, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 12
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   [2/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = group1, cvc = 0
+colvars:   [1/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = group2, cvc = 0
+colvars:   [3/4]: calc_colvars_items_smp(), first = 3, last = 3, cv = fitting_group1, cvc = 0
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar "fitting_group1", components 0 through 1.
+colvars:   Calculating colvar "group2", components 0 through 1.
+colvars:   Calculating colvar "group1", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar components.
+colvars:     Colvar component no. 1 within colvar "group2" has value (  6.89883683926379e+00 , -2.65998242898190e-01 ,  1.85500090020127e+00 ,  6.18567860587742e+00 , -1.20661274862779e-01 ,  3.15959980871046e+00 ,  5.28914294283639e+00 ,  1.11216297431019e+00 ,  3.32053027954548e+00 ,  4.12685137907208e+00 ,  1.04660829171537e+00 ,  3.64758189867345e+00 ).
+colvars:   Calculating gradients of colvar "group2".
+colvars:     Colvar component no. 1 within colvar "group1" has value (  8.33221458616166e+00 ,  4.35240194596424e-02 , -7.66030780479140e-01 ,  6.98806425757258e+00 , -5.37810311097262e-01 , -6.26349647331231e-01 ,  6.20348614978163e+00 , -3.06508109468488e-01 ,  6.90173411870864e-01 ,  4.98036901916146e+00 , -1.92631738004506e-01 ,  6.96004385678091e-01 ).
+colvars:     Colvar component no. 1 within colvar "one" has value ( -3.19922434142702e-01 ,  4.37264221813040e-03 ,  9.47433647350695e-01 ).
+colvars:   Calculating gradients of colvar "one".
+colvars:   Calculating gradients of colvar "group1".
+colvars:     Done calculating gradients of colvar "group1".
+colvars:     Done calculating gradients of colvar "group2".
+colvars:     Calculating fit gradients.
+colvars:   Done calculating colvar "group1".
+colvars:   Done calculating colvar "group2".
+colvars:     Colvar component no. 1 within colvar "fitting_group1" has value (  8.33221458616166e+00 ,  4.35240194596424e-02 , -7.66030780479140e-01 ,  6.98806425757258e+00 , -5.37810311097262e-01 , -6.26349647331231e-01 ,  7.05216884472931e+00 , -2.03267024040295e+00 , -9.73295825255848e-01 ,  6.20348614978163e+00 , -3.06508109468488e-01 ,  6.90173411870864e-01 ,  4.98036901916146e+00 , -1.92631738004506e-01 ,  6.96004385678091e-01 ,  6.89883683926379e+00 , -2.65998242898190e-01 ,  1.85500090020127e+00 ,  6.18567860587742e+00 , -1.20661274862779e-01 ,  3.15959980871046e+00 ,  7.11129887748832e+00 , -3.42540715561059e-01 ,  4.28291306597860e+00 ,  5.28914294283639e+00 ,  1.11216297431019e+00 ,  3.32053027954548e+00 ,  4.12685137907208e+00 ,  1.04660829171537e+00 ,  3.64758189867345e+00 ,  5.87096740802154e+00 ,  2.25415274518504e+00 ,  2.99697544006320e+00 ,  5.21735848461560e+00 ,  3.59298233811180e+00 ,  2.89686929389489e+00 ,  6.33480970096802e+00 ,  4.53566617377819e+00 ,  2.43250728524615e+00 ,  3.90962688169957e+00 ,  3.73996516051568e+00 ,  2.03110560361885e+00 ,  2.84169952185721e+00 ,  4.13207466760969e+00 ,  2.52391525387548e+00 ,  3.87448379573895e+00 ,  3.24054073488516e+00 ,  7.46656271121759e-01 ,  2.66540088662928e+00 ,  3.08071427694430e+00 , -1.06948776577169e-01 ,  3.03343586756372e+00 ,  2.72234638656259e+00 , -1.56639273202783e+00 ,  1.57123880468663e+00 ,  2.18521828854670e+00 ,  5.36140700280098e-01 ,  4.33221607223244e-01 ,  2.50395086530901e+00 ,  5.33416986325957e-01 ,  1.98504702243356e+00 ,  1.00234847816603e+00 ,  1.07074354564732e+00 ,  1.18077541027169e+00 ,  6.53689673177442e-02 ,  1.69226430609757e+00 ,  2.02206467836376e+00 , -1.14472594761737e+00 ,  2.00914031973690e+00 ,  5.46808959195410e-01 ,  6.10075626469495e-01 ,  2.93916872266926e+00 , -6.50615460135450e-01 ,  3.54018439017094e-01 ,  3.17163168329279e+00 ,  1.32451023183092e+00 ,  1.33948783531163e+00 ,  3.83444335546463e+00 ,  8.59694930478069e-01 ,  1.94335942266418e+00 ,  5.03925529093421e+00 ,  2.02963863244139e+00 ,  2.61908349136240e+00 ,  5.63550046903603e+00 , -3.51844184523290e-01 ,  2.91687912000407e+00 ,  4.97610808070261e+00 , -1.16094265390643e+00 ,  3.04808227265965e+00 ,  5.90447813097405e+00 , -4.64349504781026e-01 ,  3.63017888319001e+00 ,  3.84568116619849e+00 , -1.49206739475396e+00 ,  4.55228680080772e+00 ,  3.52091755495627e+00 , -7.27174485366121e-01 ,  5.39873112983284e+00 ,  2.43698850432327e+00 , -2.76549994203998e+00 ,  3.87909092947422e+00 ,  2.91955278431552e+00 , -3.83320694871914e+00 ,  4.46089668565823e+00 ,  2.82972610602657e+00 , -2.60193378324243e+00 ,  2.63707500181704e+00 ,  2.45582159900282e+00 , -3.72981911892557e+00 ,  1.87760712012116e+00 ,  2.02904580470210e+00 , -3.41570312436543e+00 ,  8.58003564587794e-01 ,  9.34084900309542e-01 , -4.30067653974697e+00 ,  1.06684783467702e+00 ,  3.24916609074616e+00 , -5.53241246992859e+00 ,  8.75038253548931e-01 ,  3.33169955912849e+00 , -3.42189965148397e+00 ,  6.65020150722877e-01 ,  4.14396823941459e+00 , -3.76400342980764e+00 ,  5.18364871068631e-02 ,  5.46948036416195e+00 , -2.38376264792475e+00 , -3.36662883499113e-01 ,  6.16551886812340e+00 , -4.47478519017763e+00 ,  9.96780026303595e-01 ,  6.43424940827949e+00 , -5.33061567930435e+00 ,  6.08703030602428e-01 ,  7.19820914998331e+00 , -6.26390807988011e+00 ,  3.56865160210561e+00 ,  6.70876978233037e+00 , -6.92318478431468e+00 ,  4.29502014255646e+00 ,  7.43603016595229e+00 , -6.74513867300062e+00 ,  3.20536849185209e+00 ,  5.52310114289021e+00 , -4.11757953139702e+00 ,  2.29049008233997e+00 ,  6.47023954517971e+00 , -4.85863836232743e+00 ,  3.19870850025164e+00 ,  7.21444112192501e+00 , -4.09973971458373e+00 ,  4.57064905249189e+00 ,  7.29314379280119e+00 ).
+colvars:   Calculating gradients of colvar "fitting_group1".
+colvars:     Done calculating gradients of colvar "fitting_group1".
+colvars:   Done calculating colvar "fitting_group1".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Calculating fit gradients.
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value ( -3.19922434142702e-01 ,  4.37264221813040e-03 ,  9.47433647350695e-01 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "group1"'s properties.
+colvars:   Colvar "group1" has value (  8.33221458616166e+00 ,  4.35240194596424e-02 , -7.66030780479140e-01 ,  6.98806425757258e+00 , -5.37810311097262e-01 , -6.26349647331231e-01 ,  6.20348614978163e+00 , -3.06508109468488e-01 ,  6.90173411870864e-01 ,  4.98036901916146e+00 , -1.92631738004506e-01 ,  6.96004385678091e-01 ).
+colvars:   Done calculating colvar "group1"'s properties.
+colvars:   Calculating colvar "group2"'s properties.
+colvars:   Colvar "group2" has value (  6.89883683926379e+00 , -2.65998242898190e-01 ,  1.85500090020127e+00 ,  6.18567860587742e+00 , -1.20661274862779e-01 ,  3.15959980871046e+00 ,  5.28914294283639e+00 ,  1.11216297431019e+00 ,  3.32053027954548e+00 ,  4.12685137907208e+00 ,  1.04660829171537e+00 ,  3.64758189867345e+00 ).
+colvars:   Done calculating colvar "group2"'s properties.
+colvars:   Calculating colvar "fitting_group1"'s properties.
+colvars:   Colvar "fitting_group1" has value (  8.33221458616166e+00 ,  4.35240194596424e-02 , -7.66030780479140e-01 ,  6.98806425757258e+00 , -5.37810311097262e-01 , -6.26349647331231e-01 ,  7.05216884472931e+00 , -2.03267024040295e+00 , -9.73295825255848e-01 ,  6.20348614978163e+00 , -3.06508109468488e-01 ,  6.90173411870864e-01 ,  4.98036901916146e+00 , -1.92631738004506e-01 ,  6.96004385678091e-01 ,  6.89883683926379e+00 , -2.65998242898190e-01 ,  1.85500090020127e+00 ,  6.18567860587742e+00 , -1.20661274862779e-01 ,  3.15959980871046e+00 ,  7.11129887748832e+00 , -3.42540715561059e-01 ,  4.28291306597860e+00 ,  5.28914294283639e+00 ,  1.11216297431019e+00 ,  3.32053027954548e+00 ,  4.12685137907208e+00 ,  1.04660829171537e+00 ,  3.64758189867345e+00 ,  5.87096740802154e+00 ,  2.25415274518504e+00 ,  2.99697544006320e+00 ,  5.21735848461560e+00 ,  3.59298233811180e+00 ,  2.89686929389489e+00 ,  6.33480970096802e+00 ,  4.53566617377819e+00 ,  2.43250728524615e+00 ,  3.90962688169957e+00 ,  3.73996516051568e+00 ,  2.03110560361885e+00 ,  2.84169952185721e+00 ,  4.13207466760969e+00 ,  2.52391525387548e+00 ,  3.87448379573895e+00 ,  3.24054073488516e+00 ,  7.46656271121759e-01 ,  2.66540088662928e+00 ,  3.08071427694430e+00 , -1.06948776577169e-01 ,  3.03343586756372e+00 ,  2.72234638656259e+00 , -1.56639273202783e+00 ,  1.57123880468663e+00 ,  2.18521828854670e+00 ,  5.36140700280098e-01 ,  4.33221607223244e-01 ,  2.50395086530901e+00 ,  5.33416986325957e-01 ,  1.98504702243356e+00 ,  1.00234847816603e+00 ,  1.07074354564732e+00 ,  1.18077541027169e+00 ,  6.53689673177442e-02 ,  1.69226430609757e+00 ,  2.02206467836376e+00 , -1.14472594761737e+00 ,  2.00914031973690e+00 ,  5.46808959195410e-01 ,  6.10075626469495e-01 ,  2.93916872266926e+00 , -6.50615460135450e-01 ,  3.54018439017094e-01 ,  3.17163168329279e+00 ,  1.32451023183092e+00 ,  1.33948783531163e+00 ,  3.83444335546463e+00 ,  8.59694930478069e-01 ,  1.94335942266418e+00 ,  5.03925529093421e+00 ,  2.02963863244139e+00 ,  2.61908349136240e+00 ,  5.63550046903603e+00 , -3.51844184523290e-01 ,  2.91687912000407e+00 ,  4.97610808070261e+00 , -1.16094265390643e+00 ,  3.04808227265965e+00 ,  5.90447813097405e+00 , -4.64349504781026e-01 ,  3.63017888319001e+00 ,  3.84568116619849e+00 , -1.49206739475396e+00 ,  4.55228680080772e+00 ,  3.52091755495627e+00 , -7.27174485366121e-01 ,  5.39873112983284e+00 ,  2.43698850432327e+00 , -2.76549994203998e+00 ,  3.87909092947422e+00 ,  2.91955278431552e+00 , -3.83320694871914e+00 ,  4.46089668565823e+00 ,  2.82972610602657e+00 , -2.60193378324243e+00 ,  2.63707500181704e+00 ,  2.45582159900282e+00 , -3.72981911892557e+00 ,  1.87760712012116e+00 ,  2.02904580470210e+00 , -3.41570312436543e+00 ,  8.58003564587794e-01 ,  9.34084900309542e-01 , -4.30067653974697e+00 ,  1.06684783467702e+00 ,  3.24916609074616e+00 , -5.53241246992859e+00 ,  8.75038253548931e-01 ,  3.33169955912849e+00 , -3.42189965148397e+00 ,  6.65020150722877e-01 ,  4.14396823941459e+00 , -3.76400342980764e+00 ,  5.18364871068631e-02 ,  5.46948036416195e+00 , -2.38376264792475e+00 , -3.36662883499113e-01 ,  6.16551886812340e+00 , -4.47478519017763e+00 ,  9.96780026303595e-01 ,  6.43424940827949e+00 , -5.33061567930435e+00 ,  6.08703030602428e-01 ,  7.19820914998331e+00 , -6.26390807988011e+00 ,  3.56865160210561e+00 ,  6.70876978233037e+00 , -6.92318478431468e+00 ,  4.29502014255646e+00 ,  7.43603016595229e+00 , -6.74513867300062e+00 ,  3.20536849185209e+00 ,  5.52310114289021e+00 , -4.11757953139702e+00 ,  2.29049008233997e+00 ,  6.47023954517971e+00 , -4.85863836232743e+00 ,  3.19870850025164e+00 ,  7.21444112192501e+00 , -4.09973971458373e+00 ,  4.57064905249189e+00 ,  7.29314379280119e+00 ).
+colvars:   Done calculating colvar "fitting_group1"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( 66.8232 , 6.68232 , 13.3646 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( 66.8232 , 6.68232 , 13.3646 ) to colvar "one".
+colvars: Adding total bias energy: 57.6644
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "group1".
+colvars:   Done updating colvar "group1".
+colvars:   Updating colvar "group2".
+colvars:   Done updating colvar "group2".
+colvars:   Updating colvar "fitting_group1".
+colvars:   Done updating colvar "fitting_group1".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( 66.8232 , 6.68232 , 13.3646 )
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( -5.18969 , -0.585835 , -1.61538 )
+colvars:   ( -4.45016 , -0.502354 , -1.38519 )
+colvars:   ( -4.45016 , -0.502354 , -1.38519 )
+colvars:   ( -5.92774 , -0.66915 , -1.84512 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.954588 , 0.206666 , 0.673866 )
+colvars:   ( 0.825922 , 0.282508 , 0.700532 )
+colvars:   ( 0.809815 , 0.274843 , 0.680647 )
+colvars:   ( 0.705027 , 0.284043 , 0.631216 )
+colvars:   ( 0.692237 , 0.213291 , 0.527901 )
+colvars:   ( 0.611451 , 0.366782 , 0.687941 )
+colvars:   ( 0.495446 , 0.382401 , 0.640575 )
+colvars:   ( 0.412534 , 0.486343 , 0.732296 )
+colvars:   ( 0.408012 , 0.33527 , 0.525148 )
+colvars:   ( 0.370176 , 0.291353 , 0.443362 )
+colvars:   ( 0.377358 , 0.340729 , 0.514434 )
+colvars:   ( 0.301269 , 0.295306 , 0.40802 )
+colvars:   ( 0.273051 , 0.325976 , 0.432867 )
+colvars:   ( 0.368743 , 0.190875 , 0.30652 )
+colvars:   ( 0.305537 , 0.145094 , 0.207228 )
+colvars:   ( 0.501127 , 0.150807 , 0.330468 )
+colvars:   ( 0.579432 , 0.0531935 , 0.244591 )
+colvars:   ( 0.719352 , 0.0300962 , 0.29596 )
+colvars:   ( 0.587767 , 0.0196095 , 0.204058 )
+colvars:   ( 0.570812 , -0.0495204 , 0.100478 )
+colvars:   ( 0.609458 , 0.0707695 , 0.286113 )
+colvars:   ( 0.606887 , 0.0539088 , 0.261773 )
+colvars:   ( 0.645501 , 0.12284 , 0.377875 )
+colvars:   ( 0.47271 , 0.0593701 , 0.189927 )
+colvars:   ( 0.465042 , 2.30471e-05 , 0.105072 )
+colvars:   ( 0.363068 , 0.129634 , 0.220279 )
+colvars:   ( 0.228839 , 0.139417 , 0.154251 )
+colvars:   ( 0.130515 , 0.23101 , 0.220157 )
+colvars:   ( 0.199061 , 0.0609095 , 0.0304057 )
+colvars:   ( 0.145672 , 0.0227888 , -0.0527192 )
+colvars:   ( 0.236159 , 0.0332374 , 0.01486 )
+colvars:   ( 0.221701 , -0.044035 , -0.0982658 )
+colvars:   ( 0.260714 , -0.0481082 , -0.0807397 )
+colvars:   ( 0.302489 , -0.135737 , -0.174675 )
+colvars:   ( 0.255174 , -0.192046 , -0.278831 )
+colvars:   ( 0.426226 , -0.152157 , -0.123826 )
+colvars:   ( 0.509307 , -0.232715 , -0.183798 )
+colvars:   ( 0.650449 , -0.236051 , -0.10496 )
+colvars:   ( 0.45747 , -0.23695 , -0.220141 )
+colvars:   ( 0.463307 , -0.309337 , -0.314669 )
+colvars:   ( 0.404308 , -0.158511 , -0.145369 )
+colvars:   ( 0.345026 , -0.151299 , -0.170617 )
+colvars:   ( 0.326567 , -0.0587806 , -0.0562952 )
+colvars:   ( 0.212362 , -0.1601 , -0.260874 )
+colvars:   ( 0.185643 , -0.204516 , -0.33677 )
+colvars:   ( -0.00291463 , -0.208311 , -0.45326 )
+colvars:   ( -0.10077 , -0.226834 , -0.53612 )
+colvars:   ( 0.105712 , -0.26208 , -0.461887 )
+colvars:   ( 0.124851 , -0.116714 , -0.253832 )
+colvars:   ( -0.00347029 , -0.120859 , -0.335222 )
+colvars:   ( -0.0989785 , -0.0347412 , -0.275065 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( 5.18969 , 0.585835 , 1.61538 )
+colvars:   ( 4.45016 , 0.502354 , 1.38519 )
+colvars:   ( 4.45016 , 0.502354 , 1.38519 )
+colvars:   ( 5.92774 , 0.66915 , 1.84512 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( -0.659805 , -0.0856054 , -0.408542 )
+colvars:   ( -0.592436 , -0.1729 , -0.377742 )
+colvars:   ( -0.541561 , -0.149764 , -0.316769 )
+colvars:   ( -0.548468 , -0.202158 , -0.345904 )
+colvars:   ( -0.538268 , -0.140332 , -0.309462 )
+colvars:   ( -0.520108 , -0.299149 , -0.35845 )
+colvars:   ( -0.482874 , -0.341894 , -0.339097 )
+colvars:   ( -0.457991 , -0.454914 , -0.361929 )
+colvars:   ( -0.416115 , -0.304962 , -0.256305 )
+colvars:   ( -0.410156 , -0.278508 , -0.239107 )
+colvars:   ( -0.365201 , -0.299085 , -0.2026 )
+colvars:   ( -0.301398 , -0.260515 , -0.122087 )
+colvars:   ( -0.251272 , -0.276233 , -0.0783211 )
+colvars:   ( -0.323495 , -0.151892 , -0.0983161 )
+colvars:   ( -0.289638 , -0.121315 , -0.0513105 )
+colvars:   ( -0.3832 , -0.0912138 , -0.132678 )
+colvars:   ( -0.412946 , 0.0122499 , -0.118786 )
+colvars:   ( -0.468731 , 0.0626997 , -0.153536 )
+colvars:   ( -0.451193 , 0.0280191 , -0.15058 )
+colvars:   ( -0.439077 , 0.0876347 , -0.113148 )
+colvars:   ( -0.496498 , -0.0287334 , -0.220187 )
+colvars:   ( -0.531022 , -0.0303162 , -0.255585 )
+colvars:   ( -0.582836 , -0.0989689 , -0.336778 )
+colvars:   ( -0.473603 , -0.0622484 , -0.211349 )
+colvars:   ( -0.480218 , -0.0159597 , -0.198401 )
+colvars:   ( -0.41405 , -0.140641 , -0.184641 )
+colvars:   ( -0.351087 , -0.173922 , -0.135399 )
+colvars:   ( -0.296707 , -0.268956 , -0.120943 )
+colvars:   ( -0.308414 , -0.097445 , -0.0600886 )
+colvars:   ( -0.29314 , -0.0780518 , -0.0365119 )
+colvars:   ( -0.289726 , -0.0501427 , -0.0212587 )
+colvars:   ( -0.253496 , 0.0283949 , 0.048444 )
+colvars:   ( -0.23344 , 0.0562809 , 0.0804273 )
+colvars:   ( -0.300806 , 0.119785 , 0.0395552 )
+colvars:   ( -0.272196 , 0.163538 , 0.0868623 )
+colvars:   ( -0.375197 , 0.149681 , -0.0226153 )
+colvars:   ( -0.427395 , 0.229978 , -0.0411181 )
+colvars:   ( -0.504252 , 0.254095 , -0.108216 )
+colvars:   ( -0.43717 , 0.208956 , -0.0598532 )
+colvars:   ( -0.441898 , 0.27288 , -0.0375383 )
+colvars:   ( -0.439797 , 0.117805 , -0.101095 )
+colvars:   ( -0.444799 , 0.085908 , -0.119635 )
+colvars:   ( -0.465863 , -0.0122259 , -0.18238 )
+colvars:   ( -0.372703 , 0.0736841 , -0.0522888 )
+colvars:   ( -0.37505 , 0.101239 , -0.0429806 )
+colvars:   ( -0.202473 , 0.107503 , 0.133268 )
+colvars:   ( -0.149063 , 0.109183 , 0.187705 )
+colvars:   ( -0.23322 , 0.183837 , 0.134665 )
+colvars:   ( -0.306477 , 0.0306434 , -0.00389796 )
+colvars:   ( -0.23451 , 0.01597 , 0.0622802 )
+colvars:   ( -0.176705 , -0.0716049 , 0.083341 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 12.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: colvarmodule::end_of_step(), step = 12.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "group1".
+colvars:   End of step for colvar "group2".
+colvars:   End of step for colvar "fitting_group1".
+colvars: ----------------------------------------------------------------------
+colvars: Step 12, atoms_new_colvar_forces = { ( -4.89490574889113e+00 , -4.64774252641731e-01 , -1.35006023160969e+00 ), ( -4.21667171666565e+00 , -3.92745935728585e-01 , -1.06240156560237e+00 ), ( -4.29359785587889e+00 , -4.20469184921439e-01 , -1.09988016615827e+00 ), ( -5.77376897192617e+00 , -5.96190549932710e-01 , -1.62667691433255e+00 ), (  2.68254009642205e-01 ,  1.25079351029727e-01 ,  3.63878023447364e-01 ), (  5.28103187483856e+00 ,  6.53468241162387e-01 ,  1.94487516194241e+00 ), (  4.46272966411243e+00 ,  5.42861093800513e-01 ,  1.68666944573490e+00 ), ( -4.54573561845573e-02 ,  3.14293983525731e-02 ,  3.70367397645178e-01 ), (  4.44205365781094e+00 ,  5.32661605360381e-01 ,  1.65403521844747e+00 ), (  5.88775893813820e+00 ,  6.81994156523306e-01 ,  2.04937066321476e+00 ), (  1.21571008088405e-02 ,  4.16438537525102e-02 ,  3.11833525414787e-01 ), ( -1.28558119093569e-04 ,  3.47903538534744e-02 ,  2.85932299166015e-01 ), (  2.17791621243190e-02 ,  4.97432814457449e-02 ,  3.54546217085878e-01 ), (  4.52481308887325e-02 ,  3.89826259618592e-02 ,  2.08203610691296e-01 ), (  1.58987103728810e-02 ,  2.37783431230710e-02 ,  1.55917845951448e-01 ), (  1.17926751938918e-01 ,  5.95934911655521e-02 ,  1.97789911765121e-01 ), (  1.66485372508838e-01 ,  6.54433615727072e-02 ,  1.25805491016107e-01 ), (  2.50621000683816e-01 ,  9.27959688237679e-02 ,  1.42423490979841e-01 ), (  1.36574083657088e-01 ,  4.76286029298191e-02 ,  5.34774085413792e-02 ), (  1.31734460156563e-01 ,  3.81143676165490e-02 , -1.26697582429871e-02 ), (  1.12960101651388e-01 ,  4.20361460399759e-02 ,  6.59260414106081e-02 ), (  7.58653239458306e-02 ,  2.35925197995797e-02 ,  6.18873743058740e-03 ), (  6.26649822284892e-02 ,  2.38707788780387e-02 ,  4.10969144218748e-02 ), ( -8.92959680793504e-04 , -2.87826672277569e-03 , -2.14225009843340e-02 ), ( -1.51753706219444e-02 , -1.59366362085343e-02 , -9.33283264047111e-02 ), ( -5.09822485294129e-02 , -1.10067941638486e-02 ,  3.56380243051370e-02 ), ( -1.22247083974906e-01 , -3.45052996690010e-02 ,  1.88512984490016e-02 ), ( -1.66192319555690e-01 , -3.79458769336318e-02 ,  9.92133503535462e-02 ), ( -1.09352966810302e-01 , -3.65355087010639e-02 , -2.96828571144716e-02 ), ( -1.47467382472801e-01 , -5.52630536494705e-02 , -8.92310488465498e-02 ), ( -5.35667351986572e-02 , -1.69052661733132e-02 , -6.39862819504183e-03 ), ( -3.17942629359031e-02 , -1.56401522438041e-02 , -4.98218056743984e-02 ), (  2.72743998191535e-02 ,  8.17269516888103e-03 , -3.12415826215579e-04 ), (  1.68329897527458e-03 , -1.59519978436565e-02 , -1.35119541705500e-01 ), ( -1.70228143957742e-02 , -2.85081164231803e-02 , -1.91969200515544e-01 ), (  5.10286830970168e-02 , -2.47603852696932e-03 , -1.46441326330843e-01 ), (  8.19118009903109e-02 , -2.73776863389308e-03 , -2.24915635454790e-01 ), (  1.46196725947246e-01 ,  1.80447162321154e-02 , -2.13175934601129e-01 ), (  2.03002750710456e-02 , -2.79945513141760e-02 , -2.79994622801097e-01 ), (  2.14094345429477e-02 , -3.64568337373448e-02 , -3.52207715795593e-01 ), ( -3.54887320110356e-02 , -4.07050867573193e-02 , -2.46464027267080e-01 ), ( -9.97729655908142e-02 , -6.53911315690126e-02 , -2.90252067443280e-01 ), ( -1.39295638967675e-01 , -7.10065750701262e-02 , -2.38674851929840e-01 ), ( -1.60341051122720e-01 , -8.64154448082740e-02 , -3.13163006600101e-01 ), ( -1.89406743056207e-01 , -1.03276392503134e-01 , -3.79750528934929e-01 ), ( -2.05387826104413e-01 , -1.00808334778545e-01 , -3.19992579801541e-01 ), ( -2.49833715710703e-01 , -1.17650508088223e-01 , -3.48414816503726e-01 ), ( -1.27507941145204e-01 , -7.82438307878345e-02 , -3.27222287886911e-01 ), ( -1.81625360124679e-01 , -8.60706461792183e-02 , -2.57729569122441e-01 ), ( -2.37980145706232e-01 , -1.04888838911070e-01 , -2.72942057278126e-01 ), ( -2.75683472569685e-01 , -1.06346078970650e-01 , -1.91724088450644e-01 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 12, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 12, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: getnumatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: Executing script function "cv_getnumatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: getnumactiveatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: Executing script function "cv_getnumactiveatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: getnumactiveatomgroups
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: Executing script function "cv_getnumactiveatomgroups"
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 13
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 13, atoms_ids[size = 51] = { 0, 3, 9, 10, 5, 11, 13, 15, 19, 20, 21, 23, 25, 29, 30, 31, 33, 35, 39, 40, 41, 43, 45, 49, 50, 51, 53, 55, 59, 60, 61, 63, 65, 69, 70, 71, 73, 75, 79, 80, 81, 83, 85, 89, 90, 91, 92, 93, 96, 98, 100 }
+colvars: Step 13, atoms_refcount[size = 51] = { 5, 5, 5, 5, 3, 5, 5, 3, 5, 5, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3 }
+colvars: Step 13, atoms_masses[size = 51] = { 14.007, 12.011, 12.011, 15.999, 12.011, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011, 12.011 }
+colvars: Step 13, atoms_charges[size = 51] = { -0.62, -0.1, 0.51, -0.51, -0.27, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, 0.07, -0.27 }
+colvars: Step 13, atoms_positions[size = 51] = { (  8.32477746355595e+00 ,  4.31742444534008e-02 , -7.65992702671467e-01 ), (  6.98579761238656e+00 , -5.41302762154104e-01 , -6.21997153294249e-01 ), (  6.19145501838282e+00 , -3.15376295438507e-01 ,  6.93681465535873e-01 ), (  4.97889311117172e+00 , -1.89389031405752e-01 ,  7.00081615672793e-01 ), (  7.05340970890828e+00 , -2.03495888751512e+00 , -9.67476492555219e-01 ), (  6.89679384979129e+00 , -2.65138335651727e-01 ,  1.86100053518602e+00 ), (  6.18683014355840e+00 , -1.23415268786750e-01 ,  3.17186764755464e+00 ), (  7.10309841127393e+00 , -3.45759530453527e-01 ,  4.28331168871171e+00 ), (  5.28913229808589e+00 ,  1.11149493017644e+00 ,  3.32487934984546e+00 ), (  4.13324562616224e+00 ,  1.04364744373900e+00 ,  3.65202775194807e+00 ), (  5.86815440142525e+00 ,  2.25034149365315e+00 ,  2.99790333277585e+00 ), (  5.22090398616814e+00 ,  3.59158459704341e+00 ,  2.90072616259581e+00 ), (  6.33290764378279e+00 ,  4.52789025408997e+00 ,  2.42625959687694e+00 ), (  3.90925927185836e+00 ,  3.73837146560840e+00 ,  2.03355325371678e+00 ), (  2.83214575810826e+00 ,  4.13595170834672e+00 ,  2.51992869876098e+00 ), (  3.88447884319767e+00 ,  3.24095178677905e+00 ,  7.43161138393898e-01 ), (  2.66189458936046e+00 ,  3.06674501687041e+00 , -1.07915315664321e-01 ), (  3.03272107178712e+00 ,  2.72278863903895e+00 , -1.55730911754205e+00 ), (  1.57225734397424e+00 ,  2.19057818008372e+00 ,  5.23377682763401e-01 ), (  4.27821186858660e-01 ,  2.51332776145223e+00 ,  5.30761279881784e-01 ), (  1.99146378967290e+00 ,  1.00295776233815e+00 ,  1.07436273138212e+00 ), (  1.18197300708239e+00 ,  7.58502845988991e-02 ,  1.69221931299880e+00 ), (  2.02418101326422e+00 , -1.13880506272946e+00 ,  2.00760706123916e+00 ), (  5.49618108438383e-01 ,  6.09368087019359e-01 ,  2.93374468907765e+00 ), ( -6.45190245409923e-01 ,  3.52464608156817e-01 ,  3.17016475896813e+00 ), (  1.32597733453506e+00 ,  1.34180367960609e+00 ,  3.83138482698476e+00 ), (  8.59752646405481e-01 ,  1.94896559215968e+00 ,  5.03552931652643e+00 ), (  2.03090979027595e+00 ,  2.62570821811796e+00 ,  5.63949869801013e+00 ), ( -3.49005720764981e-01 ,  2.91669232246480e+00 ,  4.97411954802775e+00 ), ( -1.15859126627669e+00 ,  3.05059754241338e+00 ,  5.90336377131071e+00 ), ( -4.71324849253532e-01 ,  3.61718950042861e+00 ,  3.84600236908586e+00 ), ( -1.49576392608207e+00 ,  4.55038851624654e+00 ,  3.51350351544032e+00 ), ( -7.22380687986103e-01 ,  5.40073126999859e+00 ,  2.44146217134017e+00 ), ( -2.76925466861065e+00 ,  3.87661075599847e+00 ,  2.91737661568981e+00 ), ( -3.83010802920451e+00 ,  4.46701830454351e+00 ,  2.82708188305086e+00 ), ( -2.60380816777968e+00 ,  2.64492492063907e+00 ,  2.44973080554366e+00 ), ( -3.73544928409753e+00 ,  1.86577757211119e+00 ,  2.02266810954733e+00 ), ( -3.41399991375659e+00 ,  8.64775140375181e-01 ,  9.25392368021579e-01 ), ( -4.30522154846684e+00 ,  1.06547244135007e+00 ,  3.24682101086543e+00 ), ( -5.52835078590118e+00 ,  8.68197671934854e-01 ,  3.33043603374501e+00 ), ( -3.41380912283504e+00 ,  6.68858792934437e-01 ,  4.15009982032347e+00 ), ( -3.75692856388351e+00 ,  4.55701681879979e-02 ,  5.46348028888173e+00 ), ( -2.38291005376584e+00 , -3.29306560614546e-01 ,  6.16823880404895e+00 ), ( -4.47391676453799e+00 ,  9.98985309012160e-01 ,  6.43705901718938e+00 ), ( -5.33373979385291e+00 ,  6.08169813898481e-01 ,  7.20103084854860e+00 ), ( -6.25588657480039e+00 ,  3.57192302949498e+00 ,  6.71028547717466e+00 ), ( -6.92772939382645e+00 ,  4.29558076535878e+00 ,  7.44097322494073e+00 ), ( -6.74729414515726e+00 ,  3.20377928416455e+00 ,  5.52270066700848e+00 ), ( -4.12170722674839e+00 ,  2.28456099496655e+00 ,  6.46413790042736e+00 ), ( -4.84972269563592e+00 ,  3.19497064559602e+00 ,  7.21592491896093e+00 ), ( -4.10196360342451e+00 ,  4.57770989967242e+00 ,  7.29461799618519e+00 ) }
+colvars: Step 13, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 13, atom_groups_ids[size = 0] = 
+colvars: Step 13, atom_groups_refcount[size = 0] = 
+colvars: Step 13, atom_groups_masses[size = 0] = 
+colvars: Step 13, atom_groups_charges[size = 0] = 
+colvars: Step 13, atom_groups_coms[size = 0] = 
+colvars: Step 13, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 13, volmaps_ids[size = 0] = 
+colvars: Step 13, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 13
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   [3/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = group2, cvc = 0
+colvars:   [2/4]: calc_colvars_items_smp(), first = 3, last = 3, cv = fitting_group1, cvc = 0
+colvars:   Calculating colvar components.
+colvars:   [1/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = group1, cvc = 0
+colvars:   Calculating colvar "group1", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar "fitting_group1", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar "group2", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:     Colvar component no. 1 within colvar "group1" has value (  8.32477746355595e+00 ,  4.31742444534008e-02 , -7.65992702671467e-01 ,  6.98579761238656e+00 , -5.41302762154104e-01 , -6.21997153294249e-01 ,  6.19145501838282e+00 , -3.15376295438507e-01 ,  6.93681465535873e-01 ,  4.97889311117172e+00 , -1.89389031405752e-01 ,  7.00081615672793e-01 ).
+colvars:     Colvar component no. 1 within colvar "group2" has value (  6.89679384979129e+00 , -2.65138335651727e-01 ,  1.86100053518602e+00 ,  6.18683014355840e+00 , -1.23415268786750e-01 ,  3.17186764755464e+00 ,  5.28913229808589e+00 ,  1.11149493017644e+00 ,  3.32487934984546e+00 ,  4.13324562616224e+00 ,  1.04364744373900e+00 ,  3.65202775194807e+00 ).
+colvars:   Calculating gradients of colvar "group1".
+colvars:   Calculating gradients of colvar "group2".
+colvars:     Colvar component no. 1 within colvar "one" has value ( -3.17465326396842e-01 ,  4.17503558318963e-03 ,  9.48260689691198e-01 ).
+colvars:   Calculating gradients of colvar "one".
+colvars:     Calculating fit gradients.
+colvars:     Done calculating gradients of colvar "group2".
+colvars:   Done calculating colvar "group2".
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating gradients of colvar "group1".
+colvars:   Done calculating colvar "group1".
+colvars:     ( 0 , 0 , 0 )
+colvars:     Colvar component no. 1 within colvar "fitting_group1" has value (  8.32477746355595e+00 ,  4.31742444534008e-02 , -7.65992702671467e-01 ,  6.98579761238656e+00 , -5.41302762154104e-01 , -6.21997153294249e-01 ,  7.05340970890828e+00 , -2.03495888751512e+00 , -9.67476492555219e-01 ,  6.19145501838282e+00 , -3.15376295438507e-01 ,  6.93681465535873e-01 ,  4.97889311117172e+00 , -1.89389031405752e-01 ,  7.00081615672793e-01 ,  6.89679384979129e+00 , -2.65138335651727e-01 ,  1.86100053518602e+00 ,  6.18683014355840e+00 , -1.23415268786750e-01 ,  3.17186764755464e+00 ,  7.10309841127393e+00 , -3.45759530453527e-01 ,  4.28331168871171e+00 ,  5.28913229808589e+00 ,  1.11149493017644e+00 ,  3.32487934984546e+00 ,  4.13324562616224e+00 ,  1.04364744373900e+00 ,  3.65202775194807e+00 ,  5.86815440142525e+00 ,  2.25034149365315e+00 ,  2.99790333277585e+00 ,  5.22090398616814e+00 ,  3.59158459704341e+00 ,  2.90072616259581e+00 ,  6.33290764378279e+00 ,  4.52789025408997e+00 ,  2.42625959687694e+00 ,  3.90925927185836e+00 ,  3.73837146560840e+00 ,  2.03355325371678e+00 ,  2.83214575810826e+00 ,  4.13595170834672e+00 ,  2.51992869876098e+00 ,  3.88447884319767e+00 ,  3.24095178677905e+00 ,  7.43161138393898e-01 ,  2.66189458936046e+00 ,  3.06674501687041e+00 , -1.07915315664321e-01 ,  3.03272107178712e+00 ,  2.72278863903895e+00 , -1.55730911754205e+00 ,  1.57225734397424e+00 ,  2.19057818008372e+00 ,  5.23377682763401e-01 ,  4.27821186858660e-01 ,  2.51332776145223e+00 ,  5.30761279881784e-01 ,  1.99146378967290e+00 ,  1.00295776233815e+00 ,  1.07436273138212e+00 ,  1.18197300708239e+00 ,  7.58502845988991e-02 ,  1.69221931299880e+00 ,  2.02418101326422e+00 , -1.13880506272946e+00 ,  2.00760706123916e+00 ,  5.49618108438383e-01 ,  6.09368087019359e-01 ,  2.93374468907765e+00 , -6.45190245409923e-01 ,  3.52464608156817e-01 ,  3.17016475896813e+00 ,  1.32597733453506e+00 ,  1.34180367960609e+00 ,  3.83138482698476e+00 ,  8.59752646405481e-01 ,  1.94896559215968e+00 ,  5.03552931652643e+00 ,  2.03090979027595e+00 ,  2.62570821811796e+00 ,  5.63949869801013e+00 , -3.49005720764981e-01 ,  2.91669232246480e+00 ,  4.97411954802775e+00 , -1.15859126627669e+00 ,  3.05059754241338e+00 ,  5.90336377131071e+00 , -4.71324849253532e-01 ,  3.61718950042861e+00 ,  3.84600236908586e+00 , -1.49576392608207e+00 ,  4.55038851624654e+00 ,  3.51350351544032e+00 , -7.22380687986103e-01 ,  5.40073126999859e+00 ,  2.44146217134017e+00 , -2.76925466861065e+00 ,  3.87661075599847e+00 ,  2.91737661568981e+00 , -3.83010802920451e+00 ,  4.46701830454351e+00 ,  2.82708188305086e+00 , -2.60380816777968e+00 ,  2.64492492063907e+00 ,  2.44973080554366e+00 , -3.73544928409753e+00 ,  1.86577757211119e+00 ,  2.02266810954733e+00 , -3.41399991375659e+00 ,  8.64775140375181e-01 ,  9.25392368021579e-01 , -4.30522154846684e+00 ,  1.06547244135007e+00 ,  3.24682101086543e+00 , -5.52835078590118e+00 ,  8.68197671934854e-01 ,  3.33043603374501e+00 , -3.41380912283504e+00 ,  6.68858792934437e-01 ,  4.15009982032347e+00 , -3.75692856388351e+00 ,  4.55701681879979e-02 ,  5.46348028888173e+00 , -2.38291005376584e+00 , -3.29306560614546e-01 ,  6.16823880404895e+00 , -4.47391676453799e+00 ,  9.98985309012160e-01 ,  6.43705901718938e+00 , -5.33373979385291e+00 ,  6.08169813898481e-01 ,  7.20103084854860e+00 , -6.25588657480039e+00 ,  3.57192302949498e+00 ,  6.71028547717466e+00 , -6.92772939382645e+00 ,  4.29558076535878e+00 ,  7.44097322494073e+00 , -6.74729414515726e+00 ,  3.20377928416455e+00 ,  5.52270066700848e+00 , -4.12170722674839e+00 ,  2.28456099496655e+00 ,  6.46413790042736e+00 , -4.84972269563592e+00 ,  3.19497064559602e+00 ,  7.21592491896093e+00 , -4.10196360342451e+00 ,  4.57770989967242e+00 ,  7.29461799618519e+00 ).
+colvars:   Calculating gradients of colvar "fitting_group1".
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating gradients of colvar "fitting_group1".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:   Done calculating colvar "fitting_group1".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Calculating fit gradients.
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value ( -3.17465326396842e-01 ,  4.17503558318963e-03 ,  9.48260689691198e-01 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "group1"'s properties.
+colvars:   Colvar "group1" has value (  8.32477746355595e+00 ,  4.31742444534008e-02 , -7.65992702671467e-01 ,  6.98579761238656e+00 , -5.41302762154104e-01 , -6.21997153294249e-01 ,  6.19145501838282e+00 , -3.15376295438507e-01 ,  6.93681465535873e-01 ,  4.97889311117172e+00 , -1.89389031405752e-01 ,  7.00081615672793e-01 ).
+colvars:   Done calculating colvar "group1"'s properties.
+colvars:   Calculating colvar "group2"'s properties.
+colvars:   Colvar "group2" has value (  6.89679384979129e+00 , -2.65138335651727e-01 ,  1.86100053518602e+00 ,  6.18683014355840e+00 , -1.23415268786750e-01 ,  3.17186764755464e+00 ,  5.28913229808589e+00 ,  1.11149493017644e+00 ,  3.32487934984546e+00 ,  4.13324562616224e+00 ,  1.04364744373900e+00 ,  3.65202775194807e+00 ).
+colvars:   Done calculating colvar "group2"'s properties.
+colvars:   Calculating colvar "fitting_group1"'s properties.
+colvars:   Colvar "fitting_group1" has value (  8.32477746355595e+00 ,  4.31742444534008e-02 , -7.65992702671467e-01 ,  6.98579761238656e+00 , -5.41302762154104e-01 , -6.21997153294249e-01 ,  7.05340970890828e+00 , -2.03495888751512e+00 , -9.67476492555219e-01 ,  6.19145501838282e+00 , -3.15376295438507e-01 ,  6.93681465535873e-01 ,  4.97889311117172e+00 , -1.89389031405752e-01 ,  7.00081615672793e-01 ,  6.89679384979129e+00 , -2.65138335651727e-01 ,  1.86100053518602e+00 ,  6.18683014355840e+00 , -1.23415268786750e-01 ,  3.17186764755464e+00 ,  7.10309841127393e+00 , -3.45759530453527e-01 ,  4.28331168871171e+00 ,  5.28913229808589e+00 ,  1.11149493017644e+00 ,  3.32487934984546e+00 ,  4.13324562616224e+00 ,  1.04364744373900e+00 ,  3.65202775194807e+00 ,  5.86815440142525e+00 ,  2.25034149365315e+00 ,  2.99790333277585e+00 ,  5.22090398616814e+00 ,  3.59158459704341e+00 ,  2.90072616259581e+00 ,  6.33290764378279e+00 ,  4.52789025408997e+00 ,  2.42625959687694e+00 ,  3.90925927185836e+00 ,  3.73837146560840e+00 ,  2.03355325371678e+00 ,  2.83214575810826e+00 ,  4.13595170834672e+00 ,  2.51992869876098e+00 ,  3.88447884319767e+00 ,  3.24095178677905e+00 ,  7.43161138393898e-01 ,  2.66189458936046e+00 ,  3.06674501687041e+00 , -1.07915315664321e-01 ,  3.03272107178712e+00 ,  2.72278863903895e+00 , -1.55730911754205e+00 ,  1.57225734397424e+00 ,  2.19057818008372e+00 ,  5.23377682763401e-01 ,  4.27821186858660e-01 ,  2.51332776145223e+00 ,  5.30761279881784e-01 ,  1.99146378967290e+00 ,  1.00295776233815e+00 ,  1.07436273138212e+00 ,  1.18197300708239e+00 ,  7.58502845988991e-02 ,  1.69221931299880e+00 ,  2.02418101326422e+00 , -1.13880506272946e+00 ,  2.00760706123916e+00 ,  5.49618108438383e-01 ,  6.09368087019359e-01 ,  2.93374468907765e+00 , -6.45190245409923e-01 ,  3.52464608156817e-01 ,  3.17016475896813e+00 ,  1.32597733453506e+00 ,  1.34180367960609e+00 ,  3.83138482698476e+00 ,  8.59752646405481e-01 ,  1.94896559215968e+00 ,  5.03552931652643e+00 ,  2.03090979027595e+00 ,  2.62570821811796e+00 ,  5.63949869801013e+00 , -3.49005720764981e-01 ,  2.91669232246480e+00 ,  4.97411954802775e+00 , -1.15859126627669e+00 ,  3.05059754241338e+00 ,  5.90336377131071e+00 , -4.71324849253532e-01 ,  3.61718950042861e+00 ,  3.84600236908586e+00 , -1.49576392608207e+00 ,  4.55038851624654e+00 ,  3.51350351544032e+00 , -7.22380687986103e-01 ,  5.40073126999859e+00 ,  2.44146217134017e+00 , -2.76925466861065e+00 ,  3.87661075599847e+00 ,  2.91737661568981e+00 , -3.83010802920451e+00 ,  4.46701830454351e+00 ,  2.82708188305086e+00 , -2.60380816777968e+00 ,  2.64492492063907e+00 ,  2.44973080554366e+00 , -3.73544928409753e+00 ,  1.86577757211119e+00 ,  2.02266810954733e+00 , -3.41399991375659e+00 ,  8.64775140375181e-01 ,  9.25392368021579e-01 , -4.30522154846684e+00 ,  1.06547244135007e+00 ,  3.24682101086543e+00 , -5.52835078590118e+00 ,  8.68197671934854e-01 ,  3.33043603374501e+00 , -3.41380912283504e+00 ,  6.68858792934437e-01 ,  4.15009982032347e+00 , -3.75692856388351e+00 ,  4.55701681879979e-02 ,  5.46348028888173e+00 , -2.38291005376584e+00 , -3.29306560614546e-01 ,  6.16823880404895e+00 , -4.47391676453799e+00 ,  9.98985309012160e-01 ,  6.43705901718938e+00 , -5.33373979385291e+00 ,  6.08169813898481e-01 ,  7.20103084854860e+00 , -6.25588657480039e+00 ,  3.57192302949498e+00 ,  6.71028547717466e+00 , -6.92772939382645e+00 ,  4.29558076535878e+00 ,  7.44097322494073e+00 , -6.74729414515726e+00 ,  3.20377928416455e+00 ,  5.52270066700848e+00 , -4.12170722674839e+00 ,  2.28456099496655e+00 ,  6.46413790042736e+00 , -4.84972269563592e+00 ,  3.19497064559602e+00 ,  7.21592491896093e+00 , -4.10196360342451e+00 ,  4.57770989967242e+00 ,  7.29461799618519e+00 ).
+colvars:   Done calculating colvar "fitting_group1"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( 66.7009 , 6.67009 , 13.3402 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( 66.7009 , 6.67009 , 13.3402 ) to colvar "one".
+colvars: Adding total bias energy: 57.4906
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "group1".
+colvars:   Done updating colvar "group1".
+colvars:   Updating colvar "group2".
+colvars:   Done updating colvar "group2".
+colvars:   Updating colvar "fitting_group1".
+colvars:   Done updating colvar "fitting_group1".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( 66.7009 , 6.67009 , 13.3402 )
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( -5.18411 , -0.581337 , -1.60007 )
+colvars:   ( -4.44538 , -0.498496 , -1.37206 )
+colvars:   ( -4.44538 , -0.498496 , -1.37206 )
+colvars:   ( -5.92137 , -0.664012 , -1.82762 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.951742 , 0.206395 , 0.669976 )
+colvars:   ( 0.823598 , 0.281953 , 0.696495 )
+colvars:   ( 0.807407 , 0.274379 , 0.676732 )
+colvars:   ( 0.703269 , 0.283357 , 0.627508 )
+colvars:   ( 0.690526 , 0.212778 , 0.524718 )
+colvars:   ( 0.610142 , 0.365782 , 0.683925 )
+colvars:   ( 0.494697 , 0.381231 , 0.636776 )
+colvars:   ( 0.412181 , 0.484819 , 0.728013 )
+colvars:   ( 0.407552 , 0.334192 , 0.521938 )
+colvars:   ( 0.369926 , 0.290328 , 0.440556 )
+colvars:   ( 0.3769 , 0.339683 , 0.511294 )
+colvars:   ( 0.301044 , 0.294362 , 0.405425 )
+colvars:   ( 0.272813 , 0.325005 , 0.430163 )
+colvars:   ( 0.368204 , 0.190265 , 0.304454 )
+colvars:   ( 0.305259 , 0.144552 , 0.205661 )
+colvars:   ( 0.500013 , 0.150414 , 0.328299 )
+colvars:   ( 0.577965 , 0.0531211 , 0.242872 )
+colvars:   ( 0.717251 , 0.0302189 , 0.294003 )
+colvars:   ( 0.58639 , 0.0195602 , 0.202526 )
+colvars:   ( 0.5695 , -0.0494051 , 0.0994725 )
+colvars:   ( 0.608107 , 0.0705437 , 0.284148 )
+colvars:   ( 0.605676 , 0.0536527 , 0.259913 )
+colvars:   ( 0.644236 , 0.12238 , 0.375411 )
+colvars:   ( 0.472096 , 0.058976 , 0.188411 )
+colvars:   ( 0.464503 , -0.000250906 , 0.103981 )
+colvars:   ( 0.36289 , 0.128989 , 0.2186 )
+colvars:   ( 0.229238 , 0.138634 , 0.15289 )
+colvars:   ( 0.131299 , 0.229934 , 0.218453 )
+colvars:   ( 0.199494 , 0.0603511 , 0.0296852 )
+colvars:   ( 0.146374 , 0.0222602 , -0.0530299 )
+colvars:   ( 0.236307 , 0.0328493 , 0.0142427 )
+colvars:   ( 0.221815 , -0.0441871 , -0.0982948 )
+colvars:   ( 0.260524 , -0.0481423 , -0.0808319 )
+colvars:   ( 0.302298 , -0.135613 , -0.174311 )
+colvars:   ( 0.255169 , -0.19181 , -0.277941 )
+colvars:   ( 0.425561 , -0.151919 , -0.123714 )
+colvars:   ( 0.508339 , -0.232233 , -0.183377 )
+colvars:   ( 0.648912 , -0.235461 , -0.104928 )
+colvars:   ( 0.456848 , -0.236568 , -0.219562 )
+colvars:   ( 0.462673 , -0.308775 , -0.31361 )
+colvars:   ( 0.404004 , -0.158421 , -0.14519 )
+colvars:   ( 0.345093 , -0.151342 , -0.170336 )
+colvars:   ( 0.32681 , -0.0591255 , -0.0566127 )
+colvars:   ( 0.212966 , -0.160214 , -0.260146 )
+colvars:   ( 0.186419 , -0.204572 , -0.335668 )
+colvars:   ( -0.00162404 , -0.208354 , -0.451546 )
+colvars:   ( -0.0990831 , -0.226899 , -0.533993 )
+colvars:   ( 0.106468 , -0.261859 , -0.460104 )
+colvars:   ( 0.125739 , -0.116961 , -0.253137 )
+colvars:   ( -0.00207154 , -0.121181 , -0.334124 )
+colvars:   ( -0.0972232 , -0.035332 , -0.274277 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( 5.18411 , 0.581337 , 1.60007 )
+colvars:   ( 4.44538 , 0.498496 , 1.37206 )
+colvars:   ( 4.44538 , 0.498496 , 1.37206 )
+colvars:   ( 5.92137 , 0.664012 , 1.82762 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( -0.657448 , -0.0854485 , -0.405083 )
+colvars:   ( -0.590503 , -0.172507 , -0.374162 )
+colvars:   ( -0.53953 , -0.149449 , -0.313293 )
+colvars:   ( -0.546999 , -0.201635 , -0.342603 )
+colvars:   ( -0.536827 , -0.139934 , -0.306601 )
+colvars:   ( -0.519022 , -0.298367 , -0.354892 )
+colvars:   ( -0.482251 , -0.340952 , -0.335722 )
+colvars:   ( -0.457708 , -0.453687 , -0.358149 )
+colvars:   ( -0.415704 , -0.304077 , -0.253425 )
+colvars:   ( -0.409917 , -0.277649 , -0.236567 )
+colvars:   ( -0.364767 , -0.298229 , -0.199781 )
+colvars:   ( -0.301128 , -0.259727 , -0.119728 )
+colvars:   ( -0.250971 , -0.275431 , -0.0758715 )
+colvars:   ( -0.322955 , -0.151369 , -0.0963992 )
+colvars:   ( -0.289302 , -0.120829 , -0.0498127 )
+colvars:   ( -0.382191 , -0.0908824 , -0.130672 )
+colvars:   ( -0.411638 , 0.0123237 , -0.117155 )
+colvars:   ( -0.466902 , 0.0625931 , -0.151704 )
+colvars:   ( -0.449976 , 0.0280866 , -0.149107 )
+colvars:   ( -0.437903 , 0.0875837 , -0.112115 )
+colvars:   ( -0.495331 , -0.0285283 , -0.218348 )
+colvars:   ( -0.52999 , -0.0300751 , -0.253833 )
+colvars:   ( -0.581791 , -0.0985751 , -0.334519 )
+colvars:   ( -0.473057 , -0.0618716 , -0.209889 )
+colvars:   ( -0.479733 , -0.0156658 , -0.197295 )
+colvars:   ( -0.413857 , -0.140057 , -0.183046 )
+colvars:   ( -0.35136 , -0.173204 , -0.134073 )
+colvars:   ( -0.297295 , -0.268002 , -0.119332 )
+colvars:   ( -0.308688 , -0.0968957 , -0.0593007 )
+colvars:   ( -0.293633 , -0.0775081 , -0.0360683 )
+colvars:   ( -0.289743 , -0.0497408 , -0.0205576 )
+colvars:   ( -0.253457 , 0.0286157 , 0.0486508 )
+colvars:   ( -0.23313 , 0.0563915 , 0.0806867 )
+colvars:   ( -0.300518 , 0.119787 , 0.0394344 )
+colvars:   ( -0.272049 , 0.163467 , 0.0862993 )
+colvars:   ( -0.374537 , 0.149575 , -0.0225226 )
+colvars:   ( -0.426491 , 0.229678 , -0.0412815 )
+colvars:   ( -0.502895 , 0.253687 , -0.108051 )
+colvars:   ( -0.436566 , 0.208754 , -0.0601502 )
+colvars:   ( -0.441279 , 0.272545 , -0.0382371 )
+colvars:   ( -0.439477 , 0.117842 , -0.101056 )
+colvars:   ( -0.444801 , 0.0860681 , -0.119682 )
+colvars:   ( -0.466036 , -0.0118282 , -0.181925 )
+colvars:   ( -0.373131 , 0.0739249 , -0.0527134 )
+colvars:   ( -0.375622 , 0.101449 , -0.0437187 )
+colvars:   ( -0.203403 , 0.107717 , 0.13201 )
+colvars:   ( -0.150306 , 0.109435 , 0.186099 )
+colvars:   ( -0.233699 , 0.183823 , 0.133351 )
+colvars:   ( -0.30712 , 0.0309932 , -0.00429714 )
+colvars:   ( -0.235557 , 0.0164018 , 0.0615402 )
+colvars:   ( -0.17804 , -0.0709576 , 0.082859 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 13.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: colvarmodule::end_of_step(), step = 13.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "group1".
+colvars:   End of step for colvar "group2".
+colvars:   End of step for colvar "fitting_group1".
+colvars: ----------------------------------------------------------------------
+colvars: Step 13, atoms_new_colvar_forces = { ( -4.88981896196504e+00 , -4.60390551723254e-01 , -1.33517556811277e+00 ), ( -4.21228162928695e+00 , -3.89049902129704e-01 , -1.04972585545871e+00 ), ( -4.28910692410658e+00 , -4.16774313998016e-01 , -1.08715306920586e+00 ), ( -5.76767119194412e+00 , -5.91167953139013e-01 , -1.60950471137606e+00 ), (  2.67876680524958e-01 ,  1.24929752216452e-01 ,  3.63438904895691e-01 ), (  5.27523399227998e+00 ,  6.48752607816794e-01 ,  1.92910237707154e+00 ), (  4.45782140789246e+00 ,  5.38775378359889e-01 ,  1.67311243783968e+00 ), ( -4.55279460566612e-02 ,  3.11321705147235e-02 ,  3.69864187073456e-01 ), (  4.43722378982507e+00 ,  5.28611708271286e-01 ,  1.64057106278070e+00 ), (  5.88137875686962e+00 ,  6.76691019162951e-01 ,  2.03161084176304e+00 ), (  1.21327495420109e-02 ,  4.14534690353304e-02 ,  3.11512309172057e-01 ), ( -8.42319167825289e-05 ,  3.46348595636129e-02 ,  2.85697126200144e-01 ), (  2.18426861463246e-02 ,  4.95735984439514e-02 ,  3.54291786058363e-01 ), (  4.52489567860466e-02 ,  3.88957799718568e-02 ,  2.08054927761938e-01 ), (  1.59578651818409e-02 ,  2.37229136416288e-02 ,  1.55848419325201e-01 ), (  1.17822071543679e-01 ,  5.95312822654525e-02 ,  1.97626888946625e-01 ), (  1.66327351419946e-01 ,  6.54448163200975e-02 ,  1.25716406855178e-01 ), (  2.50348975389216e-01 ,  9.28119703385379e-02 ,  1.42298313485828e-01 ), (  1.36413773283859e-01 ,  4.76468082553589e-02 ,  5.34198309692146e-02 ), (  1.31596787808496e-01 ,  3.81785730709885e-02 , -1.26427591612700e-02 ), (  1.12775883922173e-01 ,  4.20154527965672e-02 ,  6.57998608481610e-02 ), (  7.56858654316191e-02 ,  2.35776056205410e-02 ,  6.08026662443523e-03 ), (  6.24452792462686e-02 ,  2.38053309565956e-02 ,  4.08926522131212e-02 ), ( -9.61086682672252e-04 , -2.89565406751356e-03 , -2.14775907665281e-02 ), ( -1.52296050911035e-02 , -1.59166635104930e-02 , -9.33147102978675e-02 ), ( -5.09677319010105e-02 , -1.10673114533446e-02 ,  3.55542436727819e-02 ), ( -1.22121809149347e-01 , -3.45702970881061e-02 ,  1.88164571166034e-02 ), ( -1.65996483973189e-01 , -3.80680744946709e-02 ,  9.91210968432649e-02 ), ( -1.09193558771200e-01 , -3.65445810195318e-02 , -2.96155108704943e-02 ), ( -1.47258577096358e-01 , -5.52479126945070e-02 , -8.90981727184671e-02 ), ( -5.34353811403274e-02 , -1.68914730059245e-02 , -6.31489749812243e-03 ), ( -3.16417197793630e-02 , -1.55713484237388e-02 , -4.96440396384484e-02 ), (  2.73943373716786e-02 ,  8.24926005665480e-03 , -1.45188845464467e-04 ), (  1.77994020406858e-03 , -1.58258443290363e-02 , -1.34876499903599e-01 ), ( -1.68798291810008e-02 , -2.83435715816595e-02 , -1.91642157004365e-01 ), (  5.10243811266533e-02 , -2.34333172226778e-03 , -1.46236166494363e-01 ), (  8.18483615665809e-02 , -2.55558445760179e-03 , -2.24658827699174e-01 ), (  1.46016120702545e-01 ,  1.82255016213926e-02 , -2.12978949787339e-01 ), (  2.02811035476966e-02 , -2.78138914247876e-02 , -2.79712078538106e-01 ), (  2.13943829889179e-02 , -3.62292780674321e-02 , -3.51847504541956e-01 ), ( -3.54728586973324e-02 , -4.05789606437091e-02 , -2.46246573978784e-01 ), ( -9.97080491558552e-02 , -6.52737100745764e-02 , -2.90018194421679e-01 ), ( -1.39226336381453e-01 , -7.09536931282848e-02 , -2.38537296583322e-01 ), ( -1.60164526816236e-01 , -8.62889353775075e-02 , -3.12859657823101e-01 ), ( -1.89202213571486e-01 , -1.03122691420405e-01 , -3.79386850276111e-01 ), ( -2.05026780807315e-01 , -1.00637069523100e-01 , -3.19535591632303e-01 ), ( -2.49388860668061e-01 , -1.17464648436431e-01 , -3.47893206719193e-01 ), ( -1.27231151927321e-01 , -7.80360159431520e-02 , -3.26752761726856e-01 ), ( -1.81381579036729e-01 , -8.59675133319940e-02 , -2.57433890746736e-01 ), ( -2.37628983834062e-01 , -1.04779438973798e-01 , -2.72583892963877e-01 ), ( -2.75263491664155e-01 , -1.06289643117102e-01 , -1.91418222726097e-01 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 13, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 13, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: getnumatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: Executing script function "cv_getnumatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: getnumactiveatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: Executing script function "cv_getnumactiveatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: getnumactiveatomgroups
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: Executing script function "cv_getnumactiveatomgroups"
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 14
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 14, atoms_ids[size = 51] = { 0, 3, 9, 10, 5, 11, 13, 15, 19, 20, 21, 23, 25, 29, 30, 31, 33, 35, 39, 40, 41, 43, 45, 49, 50, 51, 53, 55, 59, 60, 61, 63, 65, 69, 70, 71, 73, 75, 79, 80, 81, 83, 85, 89, 90, 91, 92, 93, 96, 98, 100 }
+colvars: Step 14, atoms_refcount[size = 51] = { 5, 5, 5, 5, 3, 5, 5, 3, 5, 5, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3 }
+colvars: Step 14, atoms_masses[size = 51] = { 14.007, 12.011, 12.011, 15.999, 12.011, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011, 12.011 }
+colvars: Step 14, atoms_charges[size = 51] = { -0.62, -0.1, 0.51, -0.51, -0.27, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, 0.07, -0.27 }
+colvars: Step 14, atoms_positions[size = 51] = { (  8.31765332420999e+00 ,  4.27481212181510e-02 , -7.65484553946056e-01 ), (  6.98238250019389e+00 , -5.44071667342557e-01 , -6.17156972011467e-01 ), (  6.18040482097983e+00 , -3.24480798925024e-01 ,  6.97400500598580e-01 ), (  4.97701153735991e+00 , -1.85956956378352e-01 ,  7.03938590732581e-01 ), (  7.05429385254313e+00 , -2.03733971095845e+00 , -9.61939487520703e-01 ), (  6.89409368595230e+00 , -2.64314180409713e-01 ,  1.86701189801053e+00 ), (  6.18755853833973e+00 , -1.26974905877546e-01 ,  3.18221815415460e+00 ), (  7.09587417768813e+00 , -3.48673267580415e-01 ,  4.28480410351882e+00 ), (  5.29047084423862e+00 ,  1.11045275712342e+00 ,  3.32911873296211e+00 ), (  4.13915055187918e+00 ,  1.04076082667140e+00 ,  3.65679841554952e+00 ), (  5.86486454274355e+00 ,  2.24797767579896e+00 ,  2.99815671646628e+00 ), (  5.22493545201210e+00 ,  3.58991729210236e+00 ,  2.90473741736489e+00 ), (  6.33092192081317e+00 ,  4.52116236648895e+00 ,  2.41927485778368e+00 ), (  3.90776010512297e+00 ,  3.73584825978615e+00 ,  2.03591493688509e+00 ), (  2.82332465249931e+00 ,  4.13991068119476e+00 ,  2.51583104327529e+00 ), (  3.89451144592941e+00 ,  3.24144516682814e+00 ,  7.40179485370264e-01 ), (  2.65844106989744e+00 ,  3.05350593383516e+00 , -1.08488981331887e-01 ), (  3.03278747309343e+00 ,  2.72268879368398e+00 , -1.54821987670355e+00 ), (  1.57526439270054e+00 ,  2.19446358993994e+00 ,  5.10294119197168e-01 ), (  4.21210277979123e-01 ,  2.52304701718955e+00 ,  5.28146554175524e-01 ), (  1.99863625271151e+00 ,  1.00572236418968e+00 ,  1.07723828604057e+00 ), (  1.18201227767348e+00 ,  8.57044788501173e-02 ,  1.69220053554445e+00 ), (  2.02644354157259e+00 , -1.13299047266892e+00 ,  2.00645171537107e+00 ), (  5.51945150516580e-01 ,  6.08708404493696e-01 ,  2.93013538978696e+00 ), ( -6.39308246883680e-01 ,  3.51274880191373e-01 ,  3.16869445588155e+00 ), (  1.32668812244549e+00 ,  1.34352515560620e+00 ,  3.82671742359831e+00 ), (  8.58767606428859e-01 ,  1.95434757556696e+00 ,  5.03241999566417e+00 ), (  2.03402657414422e+00 ,  2.63307566831980e+00 ,  5.64415447011505e+00 ), ( -3.46157050289023e-01 ,  2.91655892147137e+00 ,  4.97220637353131e+00 ), ( -1.15608468363693e+00 ,  3.05290417480726e+00 ,  5.90192658127788e+00 ), ( -4.77921309709439e-01 ,  3.60388884533245e+00 ,  3.84668343251162e+00 ), ( -1.49968243814569e+00 ,  4.54905744339707e+00 ,  3.50490478092210e+00 ), ( -7.17716458963084e-01 ,  5.40273226525777e+00 ,  2.44572191675940e+00 ), ( -2.77157354783216e+00 ,  3.87479723188297e+00 ,  2.91514834348317e+00 ), ( -3.82733991171425e+00 ,  4.47321707177170e+00 ,  2.82464889913065e+00 ), ( -2.60563833123193e+00 ,  2.65265449319031e+00 ,  2.44344010564801e+00 ), ( -3.74144641201036e+00 ,  1.85357458698069e+00 ,  2.01675445782806e+00 ), ( -3.41165642068151e+00 ,  8.70813218294187e-01 ,  9.16959236491071e-01 ), ( -4.31044435731333e+00 ,  1.06500473684454e+00 ,  3.24302990936214e+00 ), ( -5.52380553228657e+00 ,  8.61315661384654e-01 ,  3.32945844168612e+00 ), ( -3.40574236242845e+00 ,  6.72342519459051e-01 ,  4.15777520505137e+00 ), ( -3.74911277543839e+00 ,  4.06956805094106e-02 ,  5.45709004439605e+00 ), ( -2.38282299687553e+00 , -3.23399386002607e-01 ,  6.17040458948034e+00 ), ( -4.47258552805660e+00 ,  1.00088178449150e+00 ,  6.43940071021629e+00 ), ( -5.33724838402981e+00 ,  6.07253695391686e-01 ,  7.20391804672296e+00 ), ( -6.24838121141889e+00 ,  3.57550015605705e+00 ,  6.71223354327823e+00 ), ( -6.93264006079421e+00 ,  4.29628442025119e+00 ,  7.44616335288087e+00 ), ( -6.74935856072400e+00 ,  3.20178040778415e+00 ,  5.52156016554329e+00 ), ( -4.12513552072745e+00 ,  2.27807008788324e+00 ,  6.45708129476173e+00 ), ( -4.84122820244433e+00 ,  3.19240161416128e+00 ,  7.21801211044439e+00 ), ( -4.10372836840617e+00 ,  4.58305518886815e+00 ,  7.29506732137016e+00 ) }
+colvars: Step 14, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 14, atom_groups_ids[size = 0] = 
+colvars: Step 14, atom_groups_refcount[size = 0] = 
+colvars: Step 14, atom_groups_masses[size = 0] = 
+colvars: Step 14, atom_groups_charges[size = 0] = 
+colvars: Step 14, atom_groups_coms[size = 0] = 
+colvars: Step 14, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 14, volmaps_ids[size = 0] = 
+colvars: Step 14, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 14
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   [3/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = group2, cvc = 0
+colvars:   Calculating colvar "group2", components 0 through 1.
+colvars:   [2/4]: calc_colvars_items_smp(), first = 3, last = 3, cv = fitting_group1, cvc = 0
+colvars:   Calculating colvar "fitting_group1", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar components.
+colvars:     Colvar component no. 1 within colvar "group2" has value (  6.89409368595230e+00 , -2.64314180409713e-01 ,  1.86701189801053e+00 ,  6.18755853833973e+00 , -1.26974905877546e-01 ,  3.18221815415460e+00 ,  5.29047084423862e+00 ,  1.11045275712342e+00 ,  3.32911873296211e+00 ,  4.13915055187918e+00 ,  1.04076082667140e+00 ,  3.65679841554952e+00 ).
+colvars:   Calculating gradients of colvar "group2".
+colvars:     Done calculating gradients of colvar "group2".
+colvars:   Done calculating colvar "group2".
+colvars:   [1/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = group1, cvc = 0
+colvars:   Calculating colvar "group1", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:     Colvar component no. 1 within colvar "group1" has value (  8.31765332420999e+00 ,  4.27481212181510e-02 , -7.65484553946056e-01 ,  6.98238250019389e+00 , -5.44071667342557e-01 , -6.17156972011467e-01 ,  6.18040482097983e+00 , -3.24480798925024e-01 ,  6.97400500598580e-01 ,  4.97701153735991e+00 , -1.85956956378352e-01 ,  7.03938590732581e-01 ).
+colvars:     Colvar component no. 1 within colvar "one" has value ( -3.15064599275101e-01 ,  3.88700842418579e-03 ,  9.49062268478276e-01 ).
+colvars:   Calculating gradients of colvar "group1".
+colvars:     Colvar component no. 1 within colvar "fitting_group1" has value (  8.31765332420999e+00 ,  4.27481212181510e-02 , -7.65484553946056e-01 ,  6.98238250019389e+00 , -5.44071667342557e-01 , -6.17156972011467e-01 ,  7.05429385254313e+00 , -2.03733971095845e+00 , -9.61939487520703e-01 ,  6.18040482097983e+00 , -3.24480798925024e-01 ,  6.97400500598580e-01 ,  4.97701153735991e+00 , -1.85956956378352e-01 ,  7.03938590732581e-01 ,  6.89409368595230e+00 , -2.64314180409713e-01 ,  1.86701189801053e+00 ,  6.18755853833973e+00 , -1.26974905877546e-01 ,  3.18221815415460e+00 ,  7.09587417768813e+00 , -3.48673267580415e-01 ,  4.28480410351882e+00 ,  5.29047084423862e+00 ,  1.11045275712342e+00 ,  3.32911873296211e+00 ,  4.13915055187918e+00 ,  1.04076082667140e+00 ,  3.65679841554952e+00 ,  5.86486454274355e+00 ,  2.24797767579896e+00 ,  2.99815671646628e+00 ,  5.22493545201210e+00 ,  3.58991729210236e+00 ,  2.90473741736489e+00 ,  6.33092192081317e+00 ,  4.52116236648895e+00 ,  2.41927485778368e+00 ,  3.90776010512297e+00 ,  3.73584825978615e+00 ,  2.03591493688509e+00 ,  2.82332465249931e+00 ,  4.13991068119476e+00 ,  2.51583104327529e+00 ,  3.89451144592941e+00 ,  3.24144516682814e+00 ,  7.40179485370264e-01 ,  2.65844106989744e+00 ,  3.05350593383516e+00 , -1.08488981331887e-01 ,  3.03278747309343e+00 ,  2.72268879368398e+00 , -1.54821987670355e+00 ,  1.57526439270054e+00 ,  2.19446358993994e+00 ,  5.10294119197168e-01 ,  4.21210277979123e-01 ,  2.52304701718955e+00 ,  5.28146554175524e-01 ,  1.99863625271151e+00 ,  1.00572236418968e+00 ,  1.07723828604057e+00 ,  1.18201227767348e+00 ,  8.57044788501173e-02 ,  1.69220053554445e+00 ,  2.02644354157259e+00 , -1.13299047266892e+00 ,  2.00645171537107e+00 ,  5.51945150516580e-01 ,  6.08708404493696e-01 ,  2.93013538978696e+00 , -6.39308246883680e-01 ,  3.51274880191373e-01 ,  3.16869445588155e+00 ,  1.32668812244549e+00 ,  1.34352515560620e+00 ,  3.82671742359831e+00 ,  8.58767606428859e-01 ,  1.95434757556696e+00 ,  5.03241999566417e+00 ,  2.03402657414422e+00 ,  2.63307566831980e+00 ,  5.64415447011505e+00 , -3.46157050289023e-01 ,  2.91655892147137e+00 ,  4.97220637353131e+00 , -1.15608468363693e+00 ,  3.05290417480726e+00 ,  5.90192658127788e+00 , -4.77921309709439e-01 ,  3.60388884533245e+00 ,  3.84668343251162e+00 , -1.49968243814569e+00 ,  4.54905744339707e+00 ,  3.50490478092210e+00 , -7.17716458963084e-01 ,  5.40273226525777e+00 ,  2.44572191675940e+00 , -2.77157354783216e+00 ,  3.87479723188297e+00 ,  2.91514834348317e+00 , -3.82733991171425e+00 ,  4.47321707177170e+00 ,  2.82464889913065e+00 , -2.60563833123193e+00 ,  2.65265449319031e+00 ,  2.44344010564801e+00 , -3.74144641201036e+00 ,  1.85357458698069e+00 ,  2.01675445782806e+00 , -3.41165642068151e+00 ,  8.70813218294187e-01 ,  9.16959236491071e-01 , -4.31044435731333e+00 ,  1.06500473684454e+00 ,  3.24302990936214e+00 , -5.52380553228657e+00 ,  8.61315661384654e-01 ,  3.32945844168612e+00 , -3.40574236242845e+00 ,  6.72342519459051e-01 ,  4.15777520505137e+00 , -3.74911277543839e+00 ,  4.06956805094106e-02 ,  5.45709004439605e+00 , -2.38282299687553e+00 , -3.23399386002607e-01 ,  6.17040458948034e+00 , -4.47258552805660e+00 ,  1.00088178449150e+00 ,  6.43940071021629e+00 , -5.33724838402981e+00 ,  6.07253695391686e-01 ,  7.20391804672296e+00 , -6.24838121141889e+00 ,  3.57550015605705e+00 ,  6.71223354327823e+00 , -6.93264006079421e+00 ,  4.29628442025119e+00 ,  7.44616335288087e+00 , -6.74935856072400e+00 ,  3.20178040778415e+00 ,  5.52156016554329e+00 , -4.12513552072745e+00 ,  2.27807008788324e+00 ,  6.45708129476173e+00 , -4.84122820244433e+00 ,  3.19240161416128e+00 ,  7.21801211044439e+00 , -4.10372836840617e+00 ,  4.58305518886815e+00 ,  7.29506732137016e+00 ).
+colvars:   Calculating gradients of colvar "fitting_group1".
+colvars:     Done calculating gradients of colvar "fitting_group1".
+colvars:   Done calculating colvar "fitting_group1".
+colvars:   Calculating gradients of colvar "one".
+colvars:     Calculating fit gradients.
+colvars:     Done calculating gradients of colvar "group1".
+colvars:   Done calculating colvar "group1".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Calculating fit gradients.
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value ( -3.15064599275101e-01 ,  3.88700842418579e-03 ,  9.49062268478276e-01 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "group1"'s properties.
+colvars:   Colvar "group1" has value (  8.31765332420999e+00 ,  4.27481212181510e-02 , -7.65484553946056e-01 ,  6.98238250019389e+00 , -5.44071667342557e-01 , -6.17156972011467e-01 ,  6.18040482097983e+00 , -3.24480798925024e-01 ,  6.97400500598580e-01 ,  4.97701153735991e+00 , -1.85956956378352e-01 ,  7.03938590732581e-01 ).
+colvars:   Done calculating colvar "group1"'s properties.
+colvars:   Calculating colvar "group2"'s properties.
+colvars:   Colvar "group2" has value (  6.89409368595230e+00 , -2.64314180409713e-01 ,  1.86701189801053e+00 ,  6.18755853833973e+00 , -1.26974905877546e-01 ,  3.18221815415460e+00 ,  5.29047084423862e+00 ,  1.11045275712342e+00 ,  3.32911873296211e+00 ,  4.13915055187918e+00 ,  1.04076082667140e+00 ,  3.65679841554952e+00 ).
+colvars:   Done calculating colvar "group2"'s properties.
+colvars:   Calculating colvar "fitting_group1"'s properties.
+colvars:   Colvar "fitting_group1" has value (  8.31765332420999e+00 ,  4.27481212181510e-02 , -7.65484553946056e-01 ,  6.98238250019389e+00 , -5.44071667342557e-01 , -6.17156972011467e-01 ,  7.05429385254313e+00 , -2.03733971095845e+00 , -9.61939487520703e-01 ,  6.18040482097983e+00 , -3.24480798925024e-01 ,  6.97400500598580e-01 ,  4.97701153735991e+00 , -1.85956956378352e-01 ,  7.03938590732581e-01 ,  6.89409368595230e+00 , -2.64314180409713e-01 ,  1.86701189801053e+00 ,  6.18755853833973e+00 , -1.26974905877546e-01 ,  3.18221815415460e+00 ,  7.09587417768813e+00 , -3.48673267580415e-01 ,  4.28480410351882e+00 ,  5.29047084423862e+00 ,  1.11045275712342e+00 ,  3.32911873296211e+00 ,  4.13915055187918e+00 ,  1.04076082667140e+00 ,  3.65679841554952e+00 ,  5.86486454274355e+00 ,  2.24797767579896e+00 ,  2.99815671646628e+00 ,  5.22493545201210e+00 ,  3.58991729210236e+00 ,  2.90473741736489e+00 ,  6.33092192081317e+00 ,  4.52116236648895e+00 ,  2.41927485778368e+00 ,  3.90776010512297e+00 ,  3.73584825978615e+00 ,  2.03591493688509e+00 ,  2.82332465249931e+00 ,  4.13991068119476e+00 ,  2.51583104327529e+00 ,  3.89451144592941e+00 ,  3.24144516682814e+00 ,  7.40179485370264e-01 ,  2.65844106989744e+00 ,  3.05350593383516e+00 , -1.08488981331887e-01 ,  3.03278747309343e+00 ,  2.72268879368398e+00 , -1.54821987670355e+00 ,  1.57526439270054e+00 ,  2.19446358993994e+00 ,  5.10294119197168e-01 ,  4.21210277979123e-01 ,  2.52304701718955e+00 ,  5.28146554175524e-01 ,  1.99863625271151e+00 ,  1.00572236418968e+00 ,  1.07723828604057e+00 ,  1.18201227767348e+00 ,  8.57044788501173e-02 ,  1.69220053554445e+00 ,  2.02644354157259e+00 , -1.13299047266892e+00 ,  2.00645171537107e+00 ,  5.51945150516580e-01 ,  6.08708404493696e-01 ,  2.93013538978696e+00 , -6.39308246883680e-01 ,  3.51274880191373e-01 ,  3.16869445588155e+00 ,  1.32668812244549e+00 ,  1.34352515560620e+00 ,  3.82671742359831e+00 ,  8.58767606428859e-01 ,  1.95434757556696e+00 ,  5.03241999566417e+00 ,  2.03402657414422e+00 ,  2.63307566831980e+00 ,  5.64415447011505e+00 , -3.46157050289023e-01 ,  2.91655892147137e+00 ,  4.97220637353131e+00 , -1.15608468363693e+00 ,  3.05290417480726e+00 ,  5.90192658127788e+00 , -4.77921309709439e-01 ,  3.60388884533245e+00 ,  3.84668343251162e+00 , -1.49968243814569e+00 ,  4.54905744339707e+00 ,  3.50490478092210e+00 , -7.17716458963084e-01 ,  5.40273226525777e+00 ,  2.44572191675940e+00 , -2.77157354783216e+00 ,  3.87479723188297e+00 ,  2.91514834348317e+00 , -3.82733991171425e+00 ,  4.47321707177170e+00 ,  2.82464889913065e+00 , -2.60563833123193e+00 ,  2.65265449319031e+00 ,  2.44344010564801e+00 , -3.74144641201036e+00 ,  1.85357458698069e+00 ,  2.01675445782806e+00 , -3.41165642068151e+00 ,  8.70813218294187e-01 ,  9.16959236491071e-01 , -4.31044435731333e+00 ,  1.06500473684454e+00 ,  3.24302990936214e+00 , -5.52380553228657e+00 ,  8.61315661384654e-01 ,  3.32945844168612e+00 , -3.40574236242845e+00 ,  6.72342519459051e-01 ,  4.15777520505137e+00 , -3.74911277543839e+00 ,  4.06956805094106e-02 ,  5.45709004439605e+00 , -2.38282299687553e+00 , -3.23399386002607e-01 ,  6.17040458948034e+00 , -4.47258552805660e+00 ,  1.00088178449150e+00 ,  6.43940071021629e+00 , -5.33724838402981e+00 ,  6.07253695391686e-01 ,  7.20391804672296e+00 , -6.24838121141889e+00 ,  3.57550015605705e+00 ,  6.71223354327823e+00 , -6.93264006079421e+00 ,  4.29628442025119e+00 ,  7.44616335288087e+00 , -6.74935856072400e+00 ,  3.20178040778415e+00 ,  5.52156016554329e+00 , -4.12513552072745e+00 ,  2.27807008788324e+00 ,  6.45708129476173e+00 , -4.84122820244433e+00 ,  3.19240161416128e+00 ,  7.21801211044439e+00 , -4.10372836840617e+00 ,  4.58305518886815e+00 ,  7.29506732137016e+00 ).
+colvars:   Done calculating colvar "fitting_group1"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( 66.5823 , 6.65823 , 13.3165 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( 66.5823 , 6.65823 , 13.3165 ) to colvar "one".
+colvars: Adding total bias energy: 57.3219
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "group1".
+colvars:   Done updating colvar "group1".
+colvars:   Updating colvar "group2".
+colvars:   Done updating colvar "group2".
+colvars:   Updating colvar "fitting_group1".
+colvars:   Done updating colvar "fitting_group1".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( 66.5823 , 6.65823 , 13.3165 )
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( -5.17951 , -0.577094 , -1.58552 )
+colvars:   ( -4.44143 , -0.494858 , -1.35958 )
+colvars:   ( -4.44143 , -0.494858 , -1.35958 )
+colvars:   ( -5.91612 , -0.659165 , -1.811 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.949101 , 0.206161 , 0.666297 )
+colvars:   ( 0.821447 , 0.281457 , 0.692669 )
+colvars:   ( 0.805171 , 0.273966 , 0.673017 )
+colvars:   ( 0.701654 , 0.282736 , 0.623993 )
+colvars:   ( 0.688957 , 0.212312 , 0.521702 )
+colvars:   ( 0.608953 , 0.36487 , 0.680115 )
+colvars:   ( 0.494037 , 0.380158 , 0.633169 )
+colvars:   ( 0.411895 , 0.483418 , 0.723944 )
+colvars:   ( 0.407164 , 0.3332 , 0.518885 )
+colvars:   ( 0.369738 , 0.289383 , 0.437888 )
+colvars:   ( 0.376509 , 0.33872 , 0.508304 )
+colvars:   ( 0.30087 , 0.293491 , 0.402949 )
+colvars:   ( 0.272622 , 0.324109 , 0.427578 )
+colvars:   ( 0.367734 , 0.189701 , 0.302483 )
+colvars:   ( 0.305038 , 0.144047 , 0.204161 )
+colvars:   ( 0.499001 , 0.150052 , 0.326234 )
+colvars:   ( 0.576622 , 0.0530556 , 0.241236 )
+colvars:   ( 0.715306 , 0.0303374 , 0.292145 )
+colvars:   ( 0.585136 , 0.0195142 , 0.201074 )
+colvars:   ( 0.568308 , -0.049302 , 0.0985199 )
+colvars:   ( 0.606881 , 0.0703363 , 0.282289 )
+colvars:   ( 0.604586 , 0.0534159 , 0.258156 )
+colvars:   ( 0.643099 , 0.121959 , 0.373085 )
+colvars:   ( 0.471571 , 0.0586073 , 0.186978 )
+colvars:   ( 0.464052 , -0.000511152 , 0.102952 )
+colvars:   ( 0.362775 , 0.128388 , 0.217006 )
+colvars:   ( 0.229669 , 0.137901 , 0.151594 )
+colvars:   ( 0.13209 , 0.22893 , 0.216827 )
+colvars:   ( 0.199955 , 0.0598229 , 0.0289948 )
+colvars:   ( 0.14709 , 0.0217562 , -0.053331 )
+colvars:   ( 0.236494 , 0.0324794 , 0.0136481 )
+colvars:   ( 0.221967 , -0.0443413 , -0.0983329 )
+colvars:   ( 0.260385 , -0.0481855 , -0.0809328 )
+colvars:   ( 0.302165 , -0.135512 , -0.173971 )
+colvars:   ( 0.255213 , -0.19161 , -0.277103 )
+colvars:   ( 0.424983 , -0.15171 , -0.123607 )
+colvars:   ( 0.507479 , -0.2318 , -0.182973 )
+colvars:   ( 0.647514 , -0.234925 , -0.104887 )
+colvars:   ( 0.456317 , -0.23623 , -0.219004 )
+colvars:   ( 0.462135 , -0.308273 , -0.312596 )
+colvars:   ( 0.403777 , -0.158353 , -0.145014 )
+colvars:   ( 0.345221 , -0.151398 , -0.17006 )
+colvars:   ( 0.327105 , -0.059459 , -0.0569043 )
+colvars:   ( 0.2136 , -0.160341 , -0.259451 )
+colvars:   ( 0.187219 , -0.204648 , -0.334616 )
+colvars:   ( -0.000349529 , -0.208422 , -0.449926 )
+colvars:   ( -0.0974344 , -0.226991 , -0.531985 )
+colvars:   ( 0.107237 , -0.26168 , -0.458417 )
+colvars:   ( 0.126636 , -0.11721 , -0.252479 )
+colvars:   ( -0.000692436 , -0.121505 , -0.333088 )
+colvars:   ( -0.0955107 , -0.0359033 , -0.273542 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( 5.17951 , 0.577094 , 1.58552 )
+colvars:   ( 4.44143 , 0.494858 , 1.35958 )
+colvars:   ( 4.44143 , 0.494858 , 1.35958 )
+colvars:   ( 5.91612 , 0.659165 , 1.811 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( -0.655297 , -0.0853211 , -0.401835 )
+colvars:   ( -0.588743 , -0.172177 , -0.370783 )
+colvars:   ( -0.537659 , -0.149185 , -0.309994 )
+colvars:   ( -0.545678 , -0.201188 , -0.339484 )
+colvars:   ( -0.535531 , -0.139589 , -0.303901 )
+colvars:   ( -0.518063 , -0.297699 , -0.351524 )
+colvars:   ( -0.481732 , -0.340143 , -0.332526 )
+colvars:   ( -0.457511 , -0.452636 , -0.354564 )
+colvars:   ( -0.415371 , -0.30331 , -0.250686 )
+colvars:   ( -0.40975 , -0.276899 , -0.234153 )
+colvars:   ( -0.364396 , -0.297487 , -0.197082 )
+colvars:   ( -0.300897 , -0.259037 , -0.11745 )
+colvars:   ( -0.250693 , -0.27473 , -0.0734898 )
+colvars:   ( -0.322469 , -0.150902 , -0.0945471 )
+colvars:   ( -0.289003 , -0.120387 , -0.048354 )
+colvars:   ( -0.381267 , -0.0905823 , -0.128746 )
+colvars:   ( -0.410433 , 0.0124063 , -0.115593 )
+colvars:   ( -0.465207 , 0.0625162 , -0.149958 )
+colvars:   ( -0.448873 , 0.0281663 , -0.147709 )
+colvars:   ( -0.436838 , 0.0875673 , -0.111136 )
+colvars:   ( -0.49429 , -0.0283346 , -0.216618 )
+colvars:   ( -0.529091 , -0.0298488 , -0.252199 )
+colvars:   ( -0.580894 , -0.0982238 , -0.332417 )
+colvars:   ( -0.472613 , -0.0615233 , -0.208524 )
+colvars:   ( -0.479351 , -0.0153838 , -0.196274 )
+colvars:   ( -0.413738 , -0.139531 , -0.181539 )
+colvars:   ( -0.351676 , -0.172558 , -0.132811 )
+colvars:   ( -0.297899 , -0.267155 , -0.117785 )
+colvars:   ( -0.308991 , -0.096388 , -0.0585392 )
+colvars:   ( -0.294145 , -0.077 , -0.0356353 )
+colvars:   ( -0.28979 , -0.0493597 , -0.019868 )
+colvars:   ( -0.25344 , 0.0288471 , 0.0488806 )
+colvars:   ( -0.232843 , 0.0565264 , 0.0809789 )
+colvars:   ( -0.300274 , 0.119833 , 0.0393395 )
+colvars:   ( -0.271933 , 0.163456 , 0.0857883 )
+colvars:   ( -0.373953 , 0.149526 , -0.0224313 )
+colvars:   ( -0.425687 , 0.229464 , -0.0414481 )
+colvars:   ( -0.501675 , 0.253374 , -0.107921 )
+colvars:   ( -0.436058 , 0.208628 , -0.0604538 )
+colvars:   ( -0.440758 , 0.27231 , -0.0389264 )
+colvars:   ( -0.439245 , 0.117917 , -0.101044 )
+colvars:   ( -0.444884 , 0.0862516 , -0.119761 )
+colvars:   ( -0.466291 , -0.011446 , -0.181533 )
+colvars:   ( -0.373606 , 0.074184 , -0.0531369 )
+colvars:   ( -0.376239 , 0.101686 , -0.0444456 )
+colvars:   ( -0.204314 , 0.107965 , 0.130837 )
+colvars:   ( -0.151506 , 0.10972 , 0.184606 )
+colvars:   ( -0.234183 , 0.183874 , 0.132123 )
+colvars:   ( -0.307785 , 0.0313461 , -0.004678 )
+colvars:   ( -0.236593 , 0.0168307 , 0.0608499 )
+colvars:   ( -0.179337 , -0.0703459 , 0.0824296 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 14.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: colvarmodule::end_of_step(), step = 14.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "group1".
+colvars:   End of step for colvar "group2".
+colvars:   End of step for colvar "fitting_group1".
+colvars: ----------------------------------------------------------------------
+colvars: Step 14, atoms_new_colvar_forces = { ( -4.88570851171614e+00 , -4.56253773604222e-01 , -1.32105352356695e+00 ), ( -4.20872734720022e+00 , -3.85577613582362e-01 , -1.03769308681141e+00 ), ( -4.28545554283310e+00 , -4.13310422094279e-01 , -1.07506981499262e+00 ), ( -5.76268914269491e+00 , -5.86441559791649e-01 , -1.59319752412968e+00 ), (  2.67512102221459e-01 ,  1.24780358318433e-01 ,  3.63022771990672e-01 ), (  5.27040311425189e+00 ,  6.44265037876371e-01 ,  1.91410551223546e+00 ), (  4.45373613235302e+00 ,  5.34872338551382e-01 ,  1.66022158070880e+00 ), ( -4.56162545283365e-02 ,  3.07822880510977e-02 ,  3.69379816749984e-01 ), (  4.43322433359100e+00 ,  5.24748477029104e-01 ,  1.62777876693457e+00 ), (  5.87610342295328e+00 ,  6.71648743826014e-01 ,  2.01473368668632e+00 ), (  1.21129363114962e-02 ,  4.12332214763805e-02 ,  3.11221341098453e-01 ), ( -2.72594888404143e-05 ,  3.44541115508831e-02 ,  2.85498488619319e-01 ), (  2.19292006304853e-02 ,  4.93784141234822e-02 ,  3.54087834954247e-01 ), (  4.52656312081194e-02 ,  3.87990197041604e-02 ,  2.07935621960817e-01 ), (  1.60341902337049e-02 ,  2.36600144308958e-02 ,  1.55807321364653e-01 ), (  1.17734207293443e-01 ,  5.94698107445170e-02 ,  1.97487731813883e-01 ), (  1.66188600935006e-01 ,  6.54618221384618e-02 ,  1.25643584368926e-01 ), (  2.50099248022815e-01 ,  9.28535899253148e-02 ,  1.42187278413497e-01 ), (  1.36263108376236e-01 ,  4.76805032052302e-02 ,  5.33655307421763e-02 ), (  1.31470207380580e-01 ,  3.82653253584018e-02 , -1.26164721125454e-02 ), (  1.12591132066163e-01 ,  4.20016978708232e-02 ,  6.56702954911367e-02 ), (  7.54957736633364e-02 ,  2.35671232324818e-02 ,  5.95661542695908e-03 ), (  6.22051143747376e-02 ,  2.37348216717266e-02 ,  4.06680244553650e-02 ), ( -1.04156663180405e-03 , -2.91602931812204e-03 , -2.15460267798273e-02 ), ( -1.52988657110378e-02 , -1.58949153969860e-02 , -9.33220667363659e-02 ), ( -5.09636443969827e-02 , -1.11423999111707e-02 ,  3.54676473714911e-02 ), ( -1.22007129997978e-01 , -3.46571012622777e-02 ,  1.87826057448190e-02 ), ( -1.65809356973343e-01 , -3.82253925041095e-02 ,  9.90418747629360e-02 ), ( -1.09036292463458e-01 , -3.65651253925265e-02 , -2.95444296338051e-02 ), ( -1.47054589715852e-01 , -5.52437965616422e-02 , -8.89663143807316e-02 ), ( -5.32957551050355e-02 , -1.68802731208616e-02 , -6.21990813741620e-03 ), ( -3.14722294827953e-02 , -1.54941403179506e-02 , -4.94522956387948e-02 ), (  2.75421871166536e-02 ,  8.34095154176619e-03 ,  4.60709069004805e-05 ), (  1.89129609959227e-03 , -1.56789060797776e-02 , -1.34631476306283e-01 ), ( -1.67201223624295e-02 , -2.81536860558904e-02 , -1.91314740817814e-01 ), (  5.10303260942475e-02 , -2.18429606248802e-03 , -1.46037931519005e-01 ), (  8.17918095188016e-02 , -2.33621650666099e-03 , -2.24421210018944e-01 ), (  1.45839520074683e-01 ,  1.84490934142702e-02 , -2.12807721141153e-01 ), (  2.02590891265704e-02 , -2.76019791361587e-02 , -2.79457910987898e-01 ), (  2.13762196086749e-02 , -3.59627343913501e-02 , -3.51522240654599e-01 ), ( -3.54680361374518e-02 , -4.04356042436027e-02 , -2.46058050575770e-01 ), ( -9.96636026791784e-02 , -6.51464009076693e-02 , -2.89820968951444e-01 ), ( -1.39186349422021e-01 , -7.09050939470902e-02 , -2.38437216008359e-01 ), ( -1.60005755834681e-01 , -8.61565706229697e-02 , -3.12587792726267e-01 ), ( -1.89019516974402e-01 , -1.02961385390356e-01 , -3.79062016598802e-01 ), ( -2.04663798434532e-01 , -1.00456653359914e-01 , -3.19088822976699e-01 ), ( -2.48939950746201e-01 , -1.17271305621107e-01 , -3.47378913111159e-01 ), ( -1.26946357370064e-01 , -7.78059529956875e-02 , -3.26294311463582e-01 ), ( -1.81148646425748e-01 , -8.58642323381825e-02 , -2.57156829928261e-01 ), ( -2.37285425767131e-01 , -1.04673994747542e-01 , -2.72238343238541e-01 ), ( -2.74847852412318e-01 , -1.06249208776591e-01 , -1.91112042856661e-01 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 14, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 14, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: getnumatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: Executing script function "cv_getnumatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: getnumactiveatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: Executing script function "cv_getnumactiveatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: getnumactiveatomgroups
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: Executing script function "cv_getnumactiveatomgroups"
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 15
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 15, atoms_ids[size = 51] = { 0, 3, 9, 10, 5, 11, 13, 15, 19, 20, 21, 23, 25, 29, 30, 31, 33, 35, 39, 40, 41, 43, 45, 49, 50, 51, 53, 55, 59, 60, 61, 63, 65, 69, 70, 71, 73, 75, 79, 80, 81, 83, 85, 89, 90, 91, 92, 93, 96, 98, 100 }
+colvars: Step 15, atoms_refcount[size = 51] = { 5, 5, 5, 5, 3, 5, 5, 3, 5, 5, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3 }
+colvars: Step 15, atoms_masses[size = 51] = { 14.007, 12.011, 12.011, 15.999, 12.011, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011, 12.011 }
+colvars: Step 15, atoms_charges[size = 51] = { -0.62, -0.1, 0.51, -0.51, -0.27, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, 0.07, -0.27 }
+colvars: Step 15, atoms_positions[size = 51] = { (  8.31090685983303e+00 ,  4.22720758119583e-02 , -7.64532499164663e-01 ), (  6.97763866184435e+00 , -5.46188078036356e-01 , -6.11741794555155e-01 ), (  6.17096437238088e+00 , -3.33707243507338e-01 ,  7.01461796571725e-01 ), (  4.97447222365494e+00 , -1.82358799466446e-01 ,  7.07567436948592e-01 ), (  7.05473892361697e+00 , -2.03978069585531e+00 , -9.56696656116159e-01 ), (  6.89068369846962e+00 , -2.63580043786017e-01 ,  1.87313810722543e+00 ), (  6.18774462217059e+00 , -1.31280791613858e-01 ,  3.19031282476682e+00 ), (  7.08982096830755e+00 , -3.51166956940753e-01 ,  4.28741001920924e+00 ), (  5.29319119118013e+00 ,  1.10896102544117e+00 ,  3.33325867409280e+00 ), (  4.14443370209072e+00 ,  1.03795554149972e+00 ,  3.66193082527524e+00 ), (  5.86122840089223e+00 ,  2.24694565302836e+00 ,  2.99780509390531e+00 ), (  5.22908745139920e+00 ,  3.58804864345765e+00 ,  2.90872115379629e+00 ), (  6.32898826127183e+00 ,  4.51552495482869e+00 ,  2.41157873756936e+00 ), (  3.90515470301220e+00 ,  3.73248962779382e+00 ,  2.03810827469954e+00 ), (  2.81540114626890e+00 ,  4.14385783489665e+00 ,  2.51158474333925e+00 ), (  3.90427408855215e+00 ,  3.24191332378665e+00 ,  7.37705952617010e-01 ), (  2.65549606729918e+00 ,  3.04134331251243e+00 , -1.08677222532784e-01 ), (  3.03374418258581e+00 ,  2.72186464645366e+00 , -1.53959171143427e+00 ), (  1.57968791847728e+00 ,  2.19657951904758e+00 ,  4.97326997898410e-01 ), (  4.13736379675307e-01 ,  2.53301933374089e+00 ,  5.25518331164459e-01 ), (  2.00637403029016e+00 ,  1.01094458268083e+00 ,  1.07907903832468e+00 ), (  1.18101528704331e+00 ,  9.45136804738401e-02 ,  1.69233228752184e+00 ), (  2.02882813167391e+00 , -1.12732424294064e+00 ,  2.00575221268911e+00 ), (  5.53896090649999e-01 ,  6.08271107573916e-01 ,  2.92842091817883e+00 ), ( -6.33075809288131e-01 ,  3.50412805654254e-01 ,  3.16722686530329e+00 ), (  1.32664395338748e+00 ,  1.34466383120341e+00 ,  3.82050202372060e+00 ), (  8.56900020281219e-01 ,  1.95945966251021e+00 ,  5.02994153920588e+00 ), (  2.03888961235672e+00 ,  2.64114884413221e+00 ,  5.64944655306628e+00 ), ( -3.43476150263057e-01 ,  2.91644234646218e+00 ,  4.97050093225404e+00 ), ( -1.15339178958262e+00 ,  3.05499745666966e+00 ,  5.90016689498669e+00 ), ( -4.84163074687500e-01 ,  3.59060214801384e+00 ,  3.84752234703474e+00 ), ( -1.50370391596201e+00 ,  4.54804841951908e+00 ,  3.49533660645804e+00 ), ( -7.13302044273382e-01 ,  5.40474294273752e+00 ,  2.44968501069186e+00 ), ( -2.77242998921563e+00 ,  3.87392423478275e+00 ,  2.91279805481020e+00 ), ( -3.82494033075986e+00 ,  4.47946128165195e+00 ,  2.82242534232936e+00 ), ( -2.60761860638666e+00 ,  2.65976206398845e+00 ,  2.43691711549907e+00 ), ( -3.74754034078466e+00 ,  1.84164235626245e+00 ,  2.01148186853148e+00 ), ( -3.40872433891289e+00 ,  8.75986337224676e-01 ,  9.08870838393818e-01 ), ( -4.31570343382940e+00 ,  1.06527902394077e+00 ,  3.23811722831961e+00 ), ( -5.51904595554738e+00 ,  8.54379198401675e-01 ,  3.32877288881578e+00 ), ( -3.39789087362984e+00 ,  6.75544372858960e-01 ,  4.16646799533518e+00 ), ( -3.74083287107551e+00 ,  3.74649832889368e-02 ,  5.45074936620928e+00 ), ( -2.38337571287417e+00 , -3.19020711104221e-01 ,  6.17196940319086e+00 ), ( -4.47088777474719e+00 ,  1.00204341019923e+00 ,  6.44114945541213e+00 ), ( -5.34102035078252e+00 ,  6.06039466412292e-01 ,  7.20680167942385e+00 ), ( -6.24192748330466e+00 ,  3.57947773859450e+00 ,  6.71469633163971e+00 ), ( -6.93770493403295e+00 ,  4.29699569742557e+00 ,  7.45145361667983e+00 ), ( -6.75095708241872e+00 ,  3.19935601312637e+00 ,  5.51977222423106e+00 ), ( -4.12776835616795e+00 ,  2.27137817021339e+00 ,  6.44930464900907e+00 ), ( -4.83338156729211e+00 ,  3.19114462708207e+00 ,  7.22074730215993e+00 ), ( -4.10488051315969e+00 ,  4.58647369597667e+00 ,  7.29453646157747e+00 ) }
+colvars: Step 15, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 15, atom_groups_ids[size = 0] = 
+colvars: Step 15, atom_groups_refcount[size = 0] = 
+colvars: Step 15, atom_groups_masses[size = 0] = 
+colvars: Step 15, atom_groups_charges[size = 0] = 
+colvars: Step 15, atom_groups_coms[size = 0] = 
+colvars: Step 15, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 15, volmaps_ids[size = 0] = 
+colvars: Step 15, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 15
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   [2/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = group2, cvc = 0
+colvars:   [3/4]: calc_colvars_items_smp(), first = 3, last = 3, cv = fitting_group1, cvc = 0
+colvars:   Calculating colvar "group2", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   [1/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = group1, cvc = 0
+colvars:   Calculating colvar "group1", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar components.
+colvars:     Colvar component no. 1 within colvar "group2" has value (  6.89068369846962e+00 , -2.63580043786017e-01 ,  1.87313810722543e+00 ,  6.18774462217059e+00 , -1.31280791613858e-01 ,  3.19031282476682e+00 ,  5.29319119118013e+00 ,  1.10896102544117e+00 ,  3.33325867409280e+00 ,  4.14443370209072e+00 ,  1.03795554149972e+00 ,  3.66193082527524e+00 ).
+colvars:   Calculating gradients of colvar "group2".
+colvars:   Calculating colvar "fitting_group1", components 0 through 1.
+colvars:     Done calculating gradients of colvar "group2".
+colvars:     Colvar component no. 1 within colvar "group1" has value (  8.31090685983303e+00 ,  4.22720758119583e-02 , -7.64532499164663e-01 ,  6.97763866184435e+00 , -5.46188078036356e-01 , -6.11741794555155e-01 ,  6.17096437238088e+00 , -3.33707243507338e-01 ,  7.01461796571725e-01 ,  4.97447222365494e+00 , -1.82358799466446e-01 ,  7.07567436948592e-01 ).
+colvars:   Calculating gradients of colvar "group1".
+colvars:   Done calculating colvar "group2".
+colvars:     Done calculating gradients of colvar "group1".
+colvars:   Done calculating colvar "group1".
+colvars:   Calculating colvar components.
+colvars:     Colvar component no. 1 within colvar "one" has value ( -3.12760327150548e-01 ,  3.49835932914566e-03 ,  9.49825636231559e-01 ).
+colvars:   Calculating gradients of colvar "one".
+colvars:     Calculating fit gradients.
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Colvar component no. 1 within colvar "fitting_group1" has value (  8.31090685983303e+00 ,  4.22720758119583e-02 , -7.64532499164663e-01 ,  6.97763866184435e+00 , -5.46188078036356e-01 , -6.11741794555155e-01 ,  7.05473892361697e+00 , -2.03978069585531e+00 , -9.56696656116159e-01 ,  6.17096437238088e+00 , -3.33707243507338e-01 ,  7.01461796571725e-01 ,  4.97447222365494e+00 , -1.82358799466446e-01 ,  7.07567436948592e-01 ,  6.89068369846962e+00 , -2.63580043786017e-01 ,  1.87313810722543e+00 ,  6.18774462217059e+00 , -1.31280791613858e-01 ,  3.19031282476682e+00 ,  7.08982096830755e+00 , -3.51166956940753e-01 ,  4.28741001920924e+00 ,  5.29319119118013e+00 ,  1.10896102544117e+00 ,  3.33325867409280e+00 ,  4.14443370209072e+00 ,  1.03795554149972e+00 ,  3.66193082527524e+00 ,  5.86122840089223e+00 ,  2.24694565302836e+00 ,  2.99780509390531e+00 ,  5.22908745139920e+00 ,  3.58804864345765e+00 ,  2.90872115379629e+00 ,  6.32898826127183e+00 ,  4.51552495482869e+00 ,  2.41157873756936e+00 ,  3.90515470301220e+00 ,  3.73248962779382e+00 ,  2.03810827469954e+00 ,  2.81540114626890e+00 ,  4.14385783489665e+00 ,  2.51158474333925e+00 ,  3.90427408855215e+00 ,  3.24191332378665e+00 ,  7.37705952617010e-01 ,  2.65549606729918e+00 ,  3.04134331251243e+00 , -1.08677222532784e-01 ,  3.03374418258581e+00 ,  2.72186464645366e+00 , -1.53959171143427e+00 ,  1.57968791847728e+00 ,  2.19657951904758e+00 ,  4.97326997898410e-01 ,  4.13736379675307e-01 ,  2.53301933374089e+00 ,  5.25518331164459e-01 ,  2.00637403029016e+00 ,  1.01094458268083e+00 ,  1.07907903832468e+00 ,  1.18101528704331e+00 ,  9.45136804738401e-02 ,  1.69233228752184e+00 ,  2.02882813167391e+00 , -1.12732424294064e+00 ,  2.00575221268911e+00 ,  5.53896090649999e-01 ,  6.08271107573916e-01 ,  2.92842091817883e+00 , -6.33075809288131e-01 ,  3.50412805654254e-01 ,  3.16722686530329e+00 ,  1.32664395338748e+00 ,  1.34466383120341e+00 ,  3.82050202372060e+00 ,  8.56900020281219e-01 ,  1.95945966251021e+00 ,  5.02994153920588e+00 ,  2.03888961235672e+00 ,  2.64114884413221e+00 ,  5.64944655306628e+00 , -3.43476150263057e-01 ,  2.91644234646218e+00 ,  4.97050093225404e+00 , -1.15339178958262e+00 ,  3.05499745666966e+00 ,  5.90016689498669e+00 , -4.84163074687500e-01 ,  3.59060214801384e+00 ,  3.84752234703474e+00 , -1.50370391596201e+00 ,  4.54804841951908e+00 ,  3.49533660645804e+00 , -7.13302044273382e-01 ,  5.40474294273752e+00 ,  2.44968501069186e+00 , -2.77242998921563e+00 ,  3.87392423478275e+00 ,  2.91279805481020e+00 , -3.82494033075986e+00 ,  4.47946128165195e+00 ,  2.82242534232936e+00 , -2.60761860638666e+00 ,  2.65976206398845e+00 ,  2.43691711549907e+00 , -3.74754034078466e+00 ,  1.84164235626245e+00 ,  2.01148186853148e+00 , -3.40872433891289e+00 ,  8.75986337224676e-01 ,  9.08870838393818e-01 , -4.31570343382940e+00 ,  1.06527902394077e+00 ,  3.23811722831961e+00 , -5.51904595554738e+00 ,  8.54379198401675e-01 ,  3.32877288881578e+00 , -3.39789087362984e+00 ,  6.75544372858960e-01 ,  4.16646799533518e+00 , -3.74083287107551e+00 ,  3.74649832889368e-02 ,  5.45074936620928e+00 , -2.38337571287417e+00 , -3.19020711104221e-01 ,  6.17196940319086e+00 , -4.47088777474719e+00 ,  1.00204341019923e+00 ,  6.44114945541213e+00 , -5.34102035078252e+00 ,  6.06039466412292e-01 ,  7.20680167942385e+00 , -6.24192748330466e+00 ,  3.57947773859450e+00 ,  6.71469633163971e+00 , -6.93770493403295e+00 ,  4.29699569742557e+00 ,  7.45145361667983e+00 , -6.75095708241872e+00 ,  3.19935601312637e+00 ,  5.51977222423106e+00 , -4.12776835616795e+00 ,  2.27137817021339e+00 ,  6.44930464900907e+00 , -4.83338156729211e+00 ,  3.19114462708207e+00 ,  7.22074730215993e+00 , -4.10488051315969e+00 ,  4.58647369597667e+00 ,  7.29453646157747e+00 ).
+colvars:   Calculating gradients of colvar "fitting_group1".
+colvars:     Done calculating gradients of colvar "fitting_group1".
+colvars:   Done calculating colvar "fitting_group1".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Calculating fit gradients.
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value ( -3.12760327150548e-01 ,  3.49835932914566e-03 ,  9.49825636231559e-01 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "group1"'s properties.
+colvars:   Colvar "group1" has value (  8.31090685983303e+00 ,  4.22720758119583e-02 , -7.64532499164663e-01 ,  6.97763866184435e+00 , -5.46188078036356e-01 , -6.11741794555155e-01 ,  6.17096437238088e+00 , -3.33707243507338e-01 ,  7.01461796571725e-01 ,  4.97447222365494e+00 , -1.82358799466446e-01 ,  7.07567436948592e-01 ).
+colvars:   Done calculating colvar "group1"'s properties.
+colvars:   Calculating colvar "group2"'s properties.
+colvars:   Colvar "group2" has value (  6.89068369846962e+00 , -2.63580043786017e-01 ,  1.87313810722543e+00 ,  6.18774462217059e+00 , -1.31280791613858e-01 ,  3.19031282476682e+00 ,  5.29319119118013e+00 ,  1.10896102544117e+00 ,  3.33325867409280e+00 ,  4.14443370209072e+00 ,  1.03795554149972e+00 ,  3.66193082527524e+00 ).
+colvars:   Done calculating colvar "group2"'s properties.
+colvars:   Calculating colvar "fitting_group1"'s properties.
+colvars:   Colvar "fitting_group1" has value (  8.31090685983303e+00 ,  4.22720758119583e-02 , -7.64532499164663e-01 ,  6.97763866184435e+00 , -5.46188078036356e-01 , -6.11741794555155e-01 ,  7.05473892361697e+00 , -2.03978069585531e+00 , -9.56696656116159e-01 ,  6.17096437238088e+00 , -3.33707243507338e-01 ,  7.01461796571725e-01 ,  4.97447222365494e+00 , -1.82358799466446e-01 ,  7.07567436948592e-01 ,  6.89068369846962e+00 , -2.63580043786017e-01 ,  1.87313810722543e+00 ,  6.18774462217059e+00 , -1.31280791613858e-01 ,  3.19031282476682e+00 ,  7.08982096830755e+00 , -3.51166956940753e-01 ,  4.28741001920924e+00 ,  5.29319119118013e+00 ,  1.10896102544117e+00 ,  3.33325867409280e+00 ,  4.14443370209072e+00 ,  1.03795554149972e+00 ,  3.66193082527524e+00 ,  5.86122840089223e+00 ,  2.24694565302836e+00 ,  2.99780509390531e+00 ,  5.22908745139920e+00 ,  3.58804864345765e+00 ,  2.90872115379629e+00 ,  6.32898826127183e+00 ,  4.51552495482869e+00 ,  2.41157873756936e+00 ,  3.90515470301220e+00 ,  3.73248962779382e+00 ,  2.03810827469954e+00 ,  2.81540114626890e+00 ,  4.14385783489665e+00 ,  2.51158474333925e+00 ,  3.90427408855215e+00 ,  3.24191332378665e+00 ,  7.37705952617010e-01 ,  2.65549606729918e+00 ,  3.04134331251243e+00 , -1.08677222532784e-01 ,  3.03374418258581e+00 ,  2.72186464645366e+00 , -1.53959171143427e+00 ,  1.57968791847728e+00 ,  2.19657951904758e+00 ,  4.97326997898410e-01 ,  4.13736379675307e-01 ,  2.53301933374089e+00 ,  5.25518331164459e-01 ,  2.00637403029016e+00 ,  1.01094458268083e+00 ,  1.07907903832468e+00 ,  1.18101528704331e+00 ,  9.45136804738401e-02 ,  1.69233228752184e+00 ,  2.02882813167391e+00 , -1.12732424294064e+00 ,  2.00575221268911e+00 ,  5.53896090649999e-01 ,  6.08271107573916e-01 ,  2.92842091817883e+00 , -6.33075809288131e-01 ,  3.50412805654254e-01 ,  3.16722686530329e+00 ,  1.32664395338748e+00 ,  1.34466383120341e+00 ,  3.82050202372060e+00 ,  8.56900020281219e-01 ,  1.95945966251021e+00 ,  5.02994153920588e+00 ,  2.03888961235672e+00 ,  2.64114884413221e+00 ,  5.64944655306628e+00 , -3.43476150263057e-01 ,  2.91644234646218e+00 ,  4.97050093225404e+00 , -1.15339178958262e+00 ,  3.05499745666966e+00 ,  5.90016689498669e+00 , -4.84163074687500e-01 ,  3.59060214801384e+00 ,  3.84752234703474e+00 , -1.50370391596201e+00 ,  4.54804841951908e+00 ,  3.49533660645804e+00 , -7.13302044273382e-01 ,  5.40474294273752e+00 ,  2.44968501069186e+00 , -2.77242998921563e+00 ,  3.87392423478275e+00 ,  2.91279805481020e+00 , -3.82494033075986e+00 ,  4.47946128165195e+00 ,  2.82242534232936e+00 , -2.60761860638666e+00 ,  2.65976206398845e+00 ,  2.43691711549907e+00 , -3.74754034078466e+00 ,  1.84164235626245e+00 ,  2.01148186853148e+00 , -3.40872433891289e+00 ,  8.75986337224676e-01 ,  9.08870838393818e-01 , -4.31570343382940e+00 ,  1.06527902394077e+00 ,  3.23811722831961e+00 , -5.51904595554738e+00 ,  8.54379198401675e-01 ,  3.32877288881578e+00 , -3.39789087362984e+00 ,  6.75544372858960e-01 ,  4.16646799533518e+00 , -3.74083287107551e+00 ,  3.74649832889368e-02 ,  5.45074936620928e+00 , -2.38337571287417e+00 , -3.19020711104221e-01 ,  6.17196940319086e+00 , -4.47088777474719e+00 ,  1.00204341019923e+00 ,  6.44114945541213e+00 , -5.34102035078252e+00 ,  6.06039466412292e-01 ,  7.20680167942385e+00 , -6.24192748330466e+00 ,  3.57947773859450e+00 ,  6.71469633163971e+00 , -6.93770493403295e+00 ,  4.29699569742557e+00 ,  7.45145361667983e+00 , -6.75095708241872e+00 ,  3.19935601312637e+00 ,  5.51977222423106e+00 , -4.12776835616795e+00 ,  2.27137817021339e+00 ,  6.44930464900907e+00 , -4.83338156729211e+00 ,  3.19114462708207e+00 ,  7.22074730215993e+00 , -4.10488051315969e+00 ,  4.58647369597667e+00 ,  7.29453646157747e+00 ).
+colvars:   Done calculating colvar "fitting_group1"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( 66.4696 , 6.64696 , 13.2939 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( 66.4696 , 6.64696 , 13.2939 ) to colvar "one".
+colvars: Adding total bias energy: 57.161
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "group1".
+colvars:   Done updating colvar "group1".
+colvars:   Updating colvar "group2".
+colvars:   Done updating colvar "group2".
+colvars:   Updating colvar "fitting_group1".
+colvars:   Done updating colvar "fitting_group1".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( 66.4696 , 6.64696 , 13.2939 )
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( -5.17602 , -0.573193 , -1.57197 )
+colvars:   ( -4.43844 , -0.491513 , -1.34796 )
+colvars:   ( -4.43844 , -0.491513 , -1.34796 )
+colvars:   ( -5.91212 , -0.65471 , -1.79553 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.946712 , 0.205975 , 0.662886 )
+colvars:   ( 0.819508 , 0.281034 , 0.689114 )
+colvars:   ( 0.803148 , 0.273617 , 0.669559 )
+colvars:   ( 0.700214 , 0.282196 , 0.620725 )
+colvars:   ( 0.68756 , 0.211908 , 0.518899 )
+colvars:   ( 0.607907 , 0.36407 , 0.676568 )
+colvars:   ( 0.493485 , 0.379209 , 0.629809 )
+colvars:   ( 0.411689 , 0.482179 , 0.72015 )
+colvars:   ( 0.40686 , 0.33232 , 0.516037 )
+colvars:   ( 0.369622 , 0.28854 , 0.435399 )
+colvars:   ( 0.376195 , 0.337866 , 0.505506 )
+colvars:   ( 0.300753 , 0.292714 , 0.400624 )
+colvars:   ( 0.272483 , 0.323311 , 0.425143 )
+colvars:   ( 0.367344 , 0.189196 , 0.300633 )
+colvars:   ( 0.304877 , 0.14359 , 0.202749 )
+colvars:   ( 0.49811 , 0.149732 , 0.324302 )
+colvars:   ( 0.575424 , 0.0529983 , 0.23971 )
+colvars:   ( 0.713552 , 0.0304494 , 0.290417 )
+colvars:   ( 0.584028 , 0.0194723 , 0.199725 )
+colvars:   ( 0.567259 , -0.0492145 , 0.0976371 )
+colvars:   ( 0.605804 , 0.0701527 , 0.280565 )
+colvars:   ( 0.603642 , 0.0532042 , 0.256533 )
+colvars:   ( 0.642115 , 0.121586 , 0.370937 )
+colvars:   ( 0.47115 , 0.0582724 , 0.185652 )
+colvars:   ( 0.463702 , -0.000752424 , 0.102007 )
+colvars:   ( 0.36273 , 0.127845 , 0.215524 )
+colvars:   ( 0.230128 , 0.137235 , 0.150384 )
+colvars:   ( 0.13288 , 0.228023 , 0.215301 )
+colvars:   ( 0.200439 , 0.0593355 , 0.0283459 )
+colvars:   ( 0.147814 , 0.0212863 , -0.0536166 )
+colvars:   ( 0.23672 , 0.0321345 , 0.0130851 )
+colvars:   ( 0.222158 , -0.0444971 , -0.0983801 )
+colvars:   ( 0.260299 , -0.0482397 , -0.0810428 )
+colvars:   ( 0.302095 , -0.135441 , -0.173659 )
+colvars:   ( 0.255306 , -0.191455 , -0.276327 )
+colvars:   ( 0.424505 , -0.151539 , -0.123504 )
+colvars:   ( 0.506743 , -0.231429 , -0.182586 )
+colvars:   ( 0.646283 , -0.234456 , -0.104831 )
+colvars:   ( 0.455892 , -0.235947 , -0.21847 )
+colvars:   ( 0.461704 , -0.307847 , -0.311634 )
+colvars:   ( 0.403636 , -0.15831 , -0.144835 )
+colvars:   ( 0.345413 , -0.15147 , -0.169787 )
+colvars:   ( 0.327456 , -0.0597754 , -0.0571584 )
+colvars:   ( 0.21426 , -0.160481 , -0.258793 )
+colvars:   ( 0.188036 , -0.204746 , -0.333624 )
+colvars:   ( 0.00089215 , -0.208518 , -0.448424 )
+colvars:   ( -0.0958473 , -0.227114 , -0.530125 )
+colvars:   ( 0.108008 , -0.261554 , -0.45685 )
+colvars:   ( 0.127535 , -0.117461 , -0.251864 )
+colvars:   ( 0.000649719 , -0.121827 , -0.332128 )
+colvars:   ( -0.093864 , -0.036446 , -0.272869 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( 5.17602 , 0.573193 , 1.57197 )
+colvars:   ( 4.43844 , 0.491513 , 1.34796 )
+colvars:   ( 4.43844 , 0.491513 , 1.34796 )
+colvars:   ( 5.91212 , 0.65471 , 1.79553 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( -0.653392 , -0.0852277 , -0.398852 )
+colvars:   ( -0.587189 , -0.171921 , -0.367658 )
+colvars:   ( -0.53598 , -0.148981 , -0.306921 )
+colvars:   ( -0.544531 , -0.200832 , -0.336597 )
+colvars:   ( -0.534404 , -0.139307 , -0.301405 )
+colvars:   ( -0.517253 , -0.297169 , -0.3484 )
+colvars:   ( -0.481333 , -0.339496 , -0.329558 )
+colvars:   ( -0.457412 , -0.451801 , -0.351227 )
+colvars:   ( -0.415127 , -0.302686 , -0.248124 )
+colvars:   ( -0.409664 , -0.276283 , -0.231901 )
+colvars:   ( -0.364096 , -0.296882 , -0.194537 )
+colvars:   ( -0.300709 , -0.258465 , -0.11528 )
+colvars:   ( -0.250441 , -0.274152 , -0.0711987 )
+colvars:   ( -0.322044 , -0.150503 , -0.0927811 )
+colvars:   ( -0.288748 , -0.119999 , -0.0469496 )
+colvars:   ( -0.380442 , -0.0903201 , -0.126924 )
+colvars:   ( -0.40935 , 0.0124993 , -0.114121 )
+colvars:   ( -0.463673 , 0.062476 , -0.148324 )
+colvars:   ( -0.447902 , 0.0282598 , -0.14641 )
+colvars:   ( -0.435901 , 0.0875914 , -0.110229 )
+colvars:   ( -0.493396 , -0.028156 , -0.215027 )
+colvars:   ( -0.528347 , -0.0296422 , -0.250716 )
+colvars:   ( -0.580171 , -0.097926 , -0.330515 )
+colvars:   ( -0.472286 , -0.0612122 , -0.207281 )
+colvars:   ( -0.479087 , -0.0151197 , -0.19536 )
+colvars:   ( -0.413702 , -0.139078 , -0.180145 )
+colvars:   ( -0.352035 , -0.172003 , -0.131633 )
+colvars:   ( -0.298515 , -0.266443 , -0.116322 )
+colvars:   ( -0.309323 , -0.0959344 , -0.0578153 )
+colvars:   ( -0.294673 , -0.0765394 , -0.03522 )
+colvars:   ( -0.289869 , -0.0490068 , -0.0191979 )
+colvars:   ( -0.253443 , 0.0290885 , 0.0491336 )
+colvars:   ( -0.232578 , 0.0566887 , 0.0813056 )
+colvars:   ( -0.300077 , 0.119931 , 0.0392716 )
+colvars:   ( -0.27185 , 0.163517 , 0.0853366 )
+colvars:   ( -0.373457 , 0.149541 , -0.0223465 )
+colvars:   ( -0.424999 , 0.229351 , -0.0416234 )
+colvars:   ( -0.500614 , 0.253174 , -0.107838 )
+colvars:   ( -0.435659 , 0.208588 , -0.0607695 )
+colvars:   ( -0.44035 , 0.272189 , -0.0396079 )
+colvars:   ( -0.439113 , 0.118034 , -0.10107 )
+colvars:   ( -0.445057 , 0.086458 , -0.119882 )
+colvars:   ( -0.466637 , -0.0110886 , -0.181223 )
+colvars:   ( -0.37413 , 0.0744591 , -0.0535623 )
+colvars:   ( -0.376901 , 0.10195 , -0.0451618 )
+colvars:   ( -0.205196 , 0.108248 , 0.129765 )
+colvars:   ( -0.152646 , 0.11004 , 0.183247 )
+colvars:   ( -0.234664 , 0.183999 , 0.130996 )
+colvars:   ( -0.308466 , 0.031697 , -0.00504002 )
+colvars:   ( -0.237605 , 0.0172501 , 0.060217 )
+colvars:   ( -0.180579 , -0.0697833 , 0.082061 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 15.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: colvarmodule::end_of_step(), step = 15.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "group1".
+colvars:   End of step for colvar "group2".
+colvars:   End of step for colvar "fitting_group1".
+colvars: ----------------------------------------------------------------------
+colvars: Step 15, atoms_new_colvar_forces = { ( -4.88269920507628e+00 , -4.52446296131558e-01 , -1.30793548225431e+00 ), ( -4.20611587681103e+00 , -3.82399893859511e-01 , -1.02650748532271e+00 ), ( -4.28275267144583e+00 , -4.10149646689628e-01 , -1.06383505425101e+00 ), ( -5.75896944246471e+00 , -5.82108338049370e-01 , -1.57803144821227e+00 ), (  2.67167838331193e-01 ,  1.24635912226521e-01 ,  3.62637157105136e-01 ), (  5.26667330554919e+00 ,  6.40093984399705e-01 ,  1.90013694587171e+00 ), (  4.45058709416635e+00 ,  5.31226649470670e-01 ,  1.64821406679998e+00 ), ( -4.57231772146376e-02 ,  3.03788119582362e-02 ,  3.68923300930360e-01 ), (  4.43016851438168e+00 ,  5.21146462072069e-01 ,  1.61587533915400e+00 ), (  5.87208256040792e+00 ,  6.66966037131744e-01 ,  1.99902447209852e+00 ), (  1.20992510865886e-02 ,  4.09836572718097e-02 ,  3.10968892154521e-01 ), (  4.41576239948449e-05 ,  3.42486843759318e-02 ,  2.85344604846735e-01 ), (  2.20418775550471e-02 ,  4.91589889477537e-02 ,  3.53944779970346e-01 ), (  4.53008401131758e-02 ,  3.86936503603045e-02 ,  2.07851624900147e-01 ), (  1.61296855682379e-02 ,  2.35905015140426e-02 ,  1.55799501443613e-01 ), (  1.17667364997870e-01 ,  5.94115147834406e-02 ,  1.97377423365764e-01 ), (  1.66074248252500e-01 ,  6.54975790518631e-02 ,  1.25589791146712e-01 ), (  2.49878928883532e-01 ,  9.29254155549144e-02 ,  1.42092918383800e-01 ), (  1.36125714727971e-01 ,  4.77320975442177e-02 ,  5.33151062366599e-02 ), (  1.31358123360124e-01 ,  3.83769537146051e-02 , -1.25918825871648e-02 ), (  1.12408343580062e-01 ,  4.19966431490401e-02 ,  6.55378831375178e-02 ), (  7.52959074036862e-02 ,  2.35619297623028e-02 ,  5.81652390007492e-03 ), (  6.19445296609211e-02 ,  2.36596463126856e-02 ,  4.04222111122794e-02 ), ( -1.13532110248166e-03 , -2.93978045519981e-03 , -2.16291147558315e-02 ), ( -1.53847854912670e-02 , -1.58721287379464e-02 , -9.33535919889726e-02 ), ( -5.09716149404266e-02 , -1.12331166127158e-02 ,  3.53790405616591e-02 ), ( -1.21906202655111e-01 , -3.47678772676525e-02 ,  1.87508249365284e-02 ), ( -1.65634601266584e-01 , -3.84205550864689e-02 ,  9.89794175263195e-02 ), ( -1.08883651419844e-01 , -3.65988996337234e-02 , -2.94694085072222e-02 ), ( -1.46859062817992e-01 , -5.52531677969171e-02 , -8.88365963969102e-02 ), ( -5.31484187072113e-02 , -1.68722510187382e-02 , -6.11277646832457e-03 ), ( -3.12854672664357e-02 , -1.54085590957590e-02 , -4.92465091713178e-02 ), (  2.77203872094699e-02 ,  8.44899722432180e-03 ,  2.62789756932502e-04 ), (  2.01794387650917e-03 , -1.55108290900512e-02 , -1.34387102720003e-01 ), ( -1.65435535450074e-02 , -2.79383755473416e-02 , -1.90990750694173e-01 ), (  5.10477677815733e-02 , -1.99796019264700e-03 , -1.45850322064685e-01 ), (  8.17435406255514e-02 , -2.07837568905500e-03 , -2.24209044576675e-01 ), (  1.45669481857759e-01 ,  1.87176896380716e-02 , -2.12669033776203e-01 ), (  2.02335267984439e-02 , -2.73587912813237e-02 , -2.79239787620972e-01 ), (  2.13540042872654e-02 , -3.56572232534428e-02 , -3.51241498814213e-01 ), ( -3.54765541163397e-02 , -4.02760621005897e-02 , -2.45905189320064e-01 ), ( -9.96440130627073e-02 , -6.50115381496472e-02 , -2.89668188567758e-01 ), ( -1.39181299517898e-01 , -7.08639356256818e-02 , -2.38381206857471e-01 ), ( -1.59870259209741e-01 , -8.60215496701822e-02 , -3.12355024514433e-01 ), ( -1.88865265737409e-01 , -1.02796285654035e-01 , -3.78785329546590e-01 ), ( -2.04304019274105e-01 , -1.00270408319716e-01 , -3.18658401055721e-01 ), ( -2.48492988643436e-01 , -1.17074441350643e-01 , -3.46878222183423e-01 ), ( -1.26656717155222e-01 , -7.75556009689559e-02 , -3.25853670132928e-01 ), ( -1.80931870289518e-01 , -8.57640870766624e-02 , -2.56903918050239e-01 ), ( -2.36955766172313e-01 , -1.04576569693729e-01 , -2.71910565139110e-01 ), ( -2.74443132683073e-01 , -1.06229262365360e-01 , -1.90808009788618e-01 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 15, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 15, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: getnumatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: Executing script function "cv_getnumatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: getnumactiveatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: Executing script function "cv_getnumactiveatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: getnumactiveatomgroups
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: Executing script function "cv_getnumactiveatomgroups"
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 16
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 16, atoms_ids[size = 51] = { 0, 3, 9, 10, 5, 11, 13, 15, 19, 20, 21, 23, 25, 29, 30, 31, 33, 35, 39, 40, 41, 43, 45, 49, 50, 51, 53, 55, 59, 60, 61, 63, 65, 69, 70, 71, 73, 75, 79, 80, 81, 83, 85, 89, 90, 91, 92, 93, 96, 98, 100 }
+colvars: Step 16, atoms_refcount[size = 51] = { 5, 5, 5, 5, 3, 5, 5, 3, 5, 5, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3 }
+colvars: Step 16, atoms_masses[size = 51] = { 14.007, 12.011, 12.011, 15.999, 12.011, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011, 12.011 }
+colvars: Step 16, atoms_charges[size = 51] = { -0.62, -0.1, 0.51, -0.51, -0.27, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, 0.07, -0.27 }
+colvars: Step 16, atoms_positions[size = 51] = { (  8.30459187186392e+00 ,  4.17784235750708e-02 , -7.63175318074913e-01 ), (  6.97145806042175e+00 , -5.47768022934804e-01 , -6.05719448356618e-01 ), (  6.16357891206737e+00 , -3.42920721595124e-01 ,  7.05976540138249e-01 ), (  4.97110005202337e+00 , -1.78623192105419e-01 ,  7.10964470389451e-01 ), (  7.05466781602202e+00 , -2.04223860168671e+00 , -9.51736464236291e-01 ), (  6.88654785464238e+00 , -2.62991898417013e-01 ,  1.87947162567863e+00 ), (  6.18727500597095e+00 , -1.36256465298287e-01 ,  3.19594425709688e+00 ), (  7.08509320289695e+00 , -3.53142554632854e-01 ,  4.29109682955083e+00 ), (  5.29720916728201e+00 ,  1.10699113985169e+00 ,  3.33730556931626e+00 ), (  4.14902705247327e+00 ,  1.03523464272692e+00 ,  3.66744922185933e+00 ), (  5.85739937943113e+00 ,  2.24705372923822e+00 ,  2.99693495627931e+00 ), (  5.23296605450751e+00 ,  3.58606110840864e+00 ,  2.91247709599507e+00 ), (  6.32721498626626e+00 ,  4.51096054330538e+00 ,  2.40323812095780e+00 ), (  3.90156078362489e+00 ,  3.72839123981515e+00 ,  2.04006304240512e+00 ), (  2.80849747987868e+00 ,  4.14770815693897e+00 ,  2.50716653162687e+00 ), (  3.91345048213876e+00 ,  3.24223237482255e+00 ,  7.35704502186487e-01 ), (  2.65352192938508e+00 ,  3.03058219725472e+00 , -1.08478988734758e-01 ), (  3.03566821421468e+00 ,  2.72020402497637e+00 , -1.53184494858950e+00 ), (  1.58482182237910e+00 ,  2.19681594444141e+00 ,  4.84874977263818e-01 ), (  4.05830752628882e-01 ,  2.54311622034941e+00 ,  5.22818761318913e-01 ), (  2.01449434615761e+00 ,  1.01873319035267e+00 ,  1.07968478091619e+00 ), (  1.17917508255272e+00 ,  1.01965607587946e-01 ,  1.69272590185043e+00 ), (  2.03133511102619e+00 , -1.12185634481181e+00 ,  2.00557055177542e+00 ), (  5.55595461399606e-01 ,  6.08182757174921e-01 ,  2.92855358667179e+00 ), ( -6.26630685382450e-01 ,  3.49839117918140e-01 ,  3.16579064902669e+00 ), (  1.32586966564794e+00 ,  1.34528872112012e+00 ,  3.81291116809697e+00 ), (  8.54359432097506e-01 ,  1.96424557858562e+00 ,  5.02807312514457e+00 ), (  2.04529922472684e+00 ,  2.64984360296788e+00 ,  5.65531328010371e+00 ), ( -3.41128378670846e-01 ,  2.91630064517151e+00 ,  4.96912331758290e+00 ), ( -1.15049440600122e+00 ,  3.05687835727132e+00 ,  5.89809994139646e+00 ), ( -4.90094551484171e-01 ,  3.57766459827628e+00 ,  3.84829453823356e+00 ), ( -1.50765232127455e+00 ,  4.54709892177202e+00 ,  3.48508471341254e+00 ), ( -7.09271116590437e-01 ,  5.40675620645661e+00 ,  2.45329243023343e+00 ), ( -2.77189930799630e+00 ,  3.87423248244704e+00 ,  2.91022951952803e+00 ), ( -3.82290860556533e+00 ,  4.48571014839430e+00 ,  2.82041394135468e+00 ), ( -2.60993400144245e+00 ,  2.66578802597967e+00 ,  2.43015018541631e+00 ), ( -3.75348641347962e+00 ,  1.83058299040785e+00 ,  2.00699787203871e+00 ), ( -3.40528105969574e+00 ,  8.80194500244144e-01 ,  9.01181203965098e-01 ), ( -4.32034616015787e+00 ,  1.06608828721428e+00 ,  3.23249604753155e+00 ), ( -5.51434095786223e+00 ,  8.47378908615441e-01 ,  3.32837306747542e+00 ), ( -3.39046668325370e+00 ,  6.78575600903094e-01 ,  4.17557341126074e+00 ), ( -3.73235707258592e+00 ,  3.60092331314798e-02 ,  5.44490895554789e+00 ), ( -2.38442507637343e+00 , -3.16166941813654e-01 ,  6.17290186463125e+00 ), ( -4.46894807425871e+00 ,  1.00208941164697e+00 ,  6.44222120545526e+00 ), ( -5.34491764662130e+00 ,  6.04613365323989e-01 ,  7.20959762112996e+00 ), ( -6.23700731007577e+00 ,  3.58391531958642e+00 ,  6.71770325102584e+00 ), ( -6.94273363851727e+00 ,  4.29759822630906e+00 ,  7.45670916706203e+00 ), ( -6.75173034342212e+00 ,  3.19651736390297e+00 ,  5.51748939476038e+00 ), ( -4.12955702796124e+00 ,  2.26484894211344e+00 ,  6.44108485141110e+00 ), ( -4.82637252427413e+00 ,  3.19130489622522e+00 ,  7.22412139903855e+00 ), ( -4.10522391931655e+00 ,  4.58785764103600e+00 ,  7.29314746797526e+00 ) }
+colvars: Step 16, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 16, atom_groups_ids[size = 0] = 
+colvars: Step 16, atom_groups_refcount[size = 0] = 
+colvars: Step 16, atom_groups_masses[size = 0] = 
+colvars: Step 16, atom_groups_charges[size = 0] = 
+colvars: Step 16, atom_groups_coms[size = 0] = 
+colvars: Step 16, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 16, volmaps_ids[size = 0] = 
+colvars: Step 16, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 16
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   [3/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = group2, cvc = 0
+colvars:   Calculating colvar "group2", components 0 through 1.
+colvars:   [2/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = group1, cvc = 0
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar components.
+colvars:   [1/4]: calc_colvars_items_smp(), first = 3, last = 3, cv = fitting_group1, cvc = 0
+colvars:   Calculating colvar "group1", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar "fitting_group1", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:     Colvar component no. 1 within colvar "group2" has value (  6.88654785464238e+00 , -2.62991898417013e-01 ,  1.87947162567863e+00 ,  6.18727500597095e+00 , -1.36256465298287e-01 ,  3.19594425709688e+00 ,  5.29720916728201e+00 ,  1.10699113985169e+00 ,  3.33730556931626e+00 ,  4.14902705247327e+00 ,  1.03523464272692e+00 ,  3.66744922185933e+00 ).
+colvars:   Calculating gradients of colvar "group2".
+colvars:     Colvar component no. 1 within colvar "group1" has value (  8.30459187186392e+00 ,  4.17784235750708e-02 , -7.63175318074913e-01 ,  6.97145806042175e+00 , -5.47768022934804e-01 , -6.05719448356618e-01 ,  6.16357891206737e+00 , -3.42920721595124e-01 ,  7.05976540138249e-01 ,  4.97110005202337e+00 , -1.78623192105419e-01 ,  7.10964470389451e-01 ).
+colvars:   Calculating gradients of colvar "group1".
+colvars:     Done calculating gradients of colvar "group2".
+colvars:   Done calculating colvar "group2".
+colvars:     Done calculating gradients of colvar "group1".
+colvars:   Done calculating colvar "group1".
+colvars:     Colvar component no. 1 within colvar "one" has value ( -3.10587038251228e-01 ,  3.00315024001721e-03 ,  9.50540200495995e-01 ).
+colvars:   Calculating gradients of colvar "one".
+colvars:     Calculating fit gradients.
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Colvar component no. 1 within colvar "fitting_group1" has value (  8.30459187186392e+00 ,  4.17784235750708e-02 , -7.63175318074913e-01 ,  6.97145806042175e+00 , -5.47768022934804e-01 , -6.05719448356618e-01 ,  7.05466781602202e+00 , -2.04223860168671e+00 , -9.51736464236291e-01 ,  6.16357891206737e+00 , -3.42920721595124e-01 ,  7.05976540138249e-01 ,  4.97110005202337e+00 , -1.78623192105419e-01 ,  7.10964470389451e-01 ,  6.88654785464238e+00 , -2.62991898417013e-01 ,  1.87947162567863e+00 ,  6.18727500597095e+00 , -1.36256465298287e-01 ,  3.19594425709688e+00 ,  7.08509320289695e+00 , -3.53142554632854e-01 ,  4.29109682955083e+00 ,  5.29720916728201e+00 ,  1.10699113985169e+00 ,  3.33730556931626e+00 ,  4.14902705247327e+00 ,  1.03523464272692e+00 ,  3.66744922185933e+00 ,  5.85739937943113e+00 ,  2.24705372923822e+00 ,  2.99693495627931e+00 ,  5.23296605450751e+00 ,  3.58606110840864e+00 ,  2.91247709599507e+00 ,  6.32721498626626e+00 ,  4.51096054330538e+00 ,  2.40323812095780e+00 ,  3.90156078362489e+00 ,  3.72839123981515e+00 ,  2.04006304240512e+00 ,  2.80849747987868e+00 ,  4.14770815693897e+00 ,  2.50716653162687e+00 ,  3.91345048213876e+00 ,  3.24223237482255e+00 ,  7.35704502186487e-01 ,  2.65352192938508e+00 ,  3.03058219725472e+00 , -1.08478988734758e-01 ,  3.03566821421468e+00 ,  2.72020402497637e+00 , -1.53184494858950e+00 ,  1.58482182237910e+00 ,  2.19681594444141e+00 ,  4.84874977263818e-01 ,  4.05830752628882e-01 ,  2.54311622034941e+00 ,  5.22818761318913e-01 ,  2.01449434615761e+00 ,  1.01873319035267e+00 ,  1.07968478091619e+00 ,  1.17917508255272e+00 ,  1.01965607587946e-01 ,  1.69272590185043e+00 ,  2.03133511102619e+00 , -1.12185634481181e+00 ,  2.00557055177542e+00 ,  5.55595461399606e-01 ,  6.08182757174921e-01 ,  2.92855358667179e+00 , -6.26630685382450e-01 ,  3.49839117918140e-01 ,  3.16579064902669e+00 ,  1.32586966564794e+00 ,  1.34528872112012e+00 ,  3.81291116809697e+00 ,  8.54359432097506e-01 ,  1.96424557858562e+00 ,  5.02807312514457e+00 ,  2.04529922472684e+00 ,  2.64984360296788e+00 ,  5.65531328010371e+00 , -3.41128378670846e-01 ,  2.91630064517151e+00 ,  4.96912331758290e+00 , -1.15049440600122e+00 ,  3.05687835727132e+00 ,  5.89809994139646e+00 , -4.90094551484171e-01 ,  3.57766459827628e+00 ,  3.84829453823356e+00 , -1.50765232127455e+00 ,  4.54709892177202e+00 ,  3.48508471341254e+00 , -7.09271116590437e-01 ,  5.40675620645661e+00 ,  2.45329243023343e+00 , -2.77189930799630e+00 ,  3.87423248244704e+00 ,  2.91022951952803e+00 , -3.82290860556533e+00 ,  4.48571014839430e+00 ,  2.82041394135468e+00 , -2.60993400144245e+00 ,  2.66578802597967e+00 ,  2.43015018541631e+00 , -3.75348641347962e+00 ,  1.83058299040785e+00 ,  2.00699787203871e+00 , -3.40528105969574e+00 ,  8.80194500244144e-01 ,  9.01181203965098e-01 , -4.32034616015787e+00 ,  1.06608828721428e+00 ,  3.23249604753155e+00 , -5.51434095786223e+00 ,  8.47378908615441e-01 ,  3.32837306747542e+00 , -3.39046668325370e+00 ,  6.78575600903094e-01 ,  4.17557341126074e+00 , -3.73235707258592e+00 ,  3.60092331314798e-02 ,  5.44490895554789e+00 , -2.38442507637343e+00 , -3.16166941813654e-01 ,  6.17290186463125e+00 , -4.46894807425871e+00 ,  1.00208941164697e+00 ,  6.44222120545526e+00 , -5.34491764662130e+00 ,  6.04613365323989e-01 ,  7.20959762112996e+00 , -6.23700731007577e+00 ,  3.58391531958642e+00 ,  6.71770325102584e+00 , -6.94273363851727e+00 ,  4.29759822630906e+00 ,  7.45670916706203e+00 , -6.75173034342212e+00 ,  3.19651736390297e+00 ,  5.51748939476038e+00 , -4.12955702796124e+00 ,  2.26484894211344e+00 ,  6.44108485141110e+00 , -4.82637252427413e+00 ,  3.19130489622522e+00 ,  7.22412139903855e+00 , -4.10522391931655e+00 ,  4.58785764103600e+00 ,  7.29314746797526e+00 ).
+colvars:   Calculating gradients of colvar "fitting_group1".
+colvars:     Done calculating gradients of colvar "fitting_group1".
+colvars:   Done calculating colvar "fitting_group1".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Calculating fit gradients.
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value ( -3.10587038251228e-01 ,  3.00315024001721e-03 ,  9.50540200495995e-01 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "group1"'s properties.
+colvars:   Colvar "group1" has value (  8.30459187186392e+00 ,  4.17784235750708e-02 , -7.63175318074913e-01 ,  6.97145806042175e+00 , -5.47768022934804e-01 , -6.05719448356618e-01 ,  6.16357891206737e+00 , -3.42920721595124e-01 ,  7.05976540138249e-01 ,  4.97110005202337e+00 , -1.78623192105419e-01 ,  7.10964470389451e-01 ).
+colvars:   Done calculating colvar "group1"'s properties.
+colvars:   Calculating colvar "group2"'s properties.
+colvars:   Colvar "group2" has value (  6.88654785464238e+00 , -2.62991898417013e-01 ,  1.87947162567863e+00 ,  6.18727500597095e+00 , -1.36256465298287e-01 ,  3.19594425709688e+00 ,  5.29720916728201e+00 ,  1.10699113985169e+00 ,  3.33730556931626e+00 ,  4.14902705247327e+00 ,  1.03523464272692e+00 ,  3.66744922185933e+00 ).
+colvars:   Done calculating colvar "group2"'s properties.
+colvars:   Calculating colvar "fitting_group1"'s properties.
+colvars:   Colvar "fitting_group1" has value (  8.30459187186392e+00 ,  4.17784235750708e-02 , -7.63175318074913e-01 ,  6.97145806042175e+00 , -5.47768022934804e-01 , -6.05719448356618e-01 ,  7.05466781602202e+00 , -2.04223860168671e+00 , -9.51736464236291e-01 ,  6.16357891206737e+00 , -3.42920721595124e-01 ,  7.05976540138249e-01 ,  4.97110005202337e+00 , -1.78623192105419e-01 ,  7.10964470389451e-01 ,  6.88654785464238e+00 , -2.62991898417013e-01 ,  1.87947162567863e+00 ,  6.18727500597095e+00 , -1.36256465298287e-01 ,  3.19594425709688e+00 ,  7.08509320289695e+00 , -3.53142554632854e-01 ,  4.29109682955083e+00 ,  5.29720916728201e+00 ,  1.10699113985169e+00 ,  3.33730556931626e+00 ,  4.14902705247327e+00 ,  1.03523464272692e+00 ,  3.66744922185933e+00 ,  5.85739937943113e+00 ,  2.24705372923822e+00 ,  2.99693495627931e+00 ,  5.23296605450751e+00 ,  3.58606110840864e+00 ,  2.91247709599507e+00 ,  6.32721498626626e+00 ,  4.51096054330538e+00 ,  2.40323812095780e+00 ,  3.90156078362489e+00 ,  3.72839123981515e+00 ,  2.04006304240512e+00 ,  2.80849747987868e+00 ,  4.14770815693897e+00 ,  2.50716653162687e+00 ,  3.91345048213876e+00 ,  3.24223237482255e+00 ,  7.35704502186487e-01 ,  2.65352192938508e+00 ,  3.03058219725472e+00 , -1.08478988734758e-01 ,  3.03566821421468e+00 ,  2.72020402497637e+00 , -1.53184494858950e+00 ,  1.58482182237910e+00 ,  2.19681594444141e+00 ,  4.84874977263818e-01 ,  4.05830752628882e-01 ,  2.54311622034941e+00 ,  5.22818761318913e-01 ,  2.01449434615761e+00 ,  1.01873319035267e+00 ,  1.07968478091619e+00 ,  1.17917508255272e+00 ,  1.01965607587946e-01 ,  1.69272590185043e+00 ,  2.03133511102619e+00 , -1.12185634481181e+00 ,  2.00557055177542e+00 ,  5.55595461399606e-01 ,  6.08182757174921e-01 ,  2.92855358667179e+00 , -6.26630685382450e-01 ,  3.49839117918140e-01 ,  3.16579064902669e+00 ,  1.32586966564794e+00 ,  1.34528872112012e+00 ,  3.81291116809697e+00 ,  8.54359432097506e-01 ,  1.96424557858562e+00 ,  5.02807312514457e+00 ,  2.04529922472684e+00 ,  2.64984360296788e+00 ,  5.65531328010371e+00 , -3.41128378670846e-01 ,  2.91630064517151e+00 ,  4.96912331758290e+00 , -1.15049440600122e+00 ,  3.05687835727132e+00 ,  5.89809994139646e+00 , -4.90094551484171e-01 ,  3.57766459827628e+00 ,  3.84829453823356e+00 , -1.50765232127455e+00 ,  4.54709892177202e+00 ,  3.48508471341254e+00 , -7.09271116590437e-01 ,  5.40675620645661e+00 ,  2.45329243023343e+00 , -2.77189930799630e+00 ,  3.87423248244704e+00 ,  2.91022951952803e+00 , -3.82290860556533e+00 ,  4.48571014839430e+00 ,  2.82041394135468e+00 , -2.60993400144245e+00 ,  2.66578802597967e+00 ,  2.43015018541631e+00 , -3.75348641347962e+00 ,  1.83058299040785e+00 ,  2.00699787203871e+00 , -3.40528105969574e+00 ,  8.80194500244144e-01 ,  9.01181203965098e-01 , -4.32034616015787e+00 ,  1.06608828721428e+00 ,  3.23249604753155e+00 , -5.51434095786223e+00 ,  8.47378908615441e-01 ,  3.32837306747542e+00 , -3.39046668325370e+00 ,  6.78575600903094e-01 ,  4.17557341126074e+00 , -3.73235707258592e+00 ,  3.60092331314798e-02 ,  5.44490895554789e+00 , -2.38442507637343e+00 , -3.16166941813654e-01 ,  6.17290186463125e+00 , -4.46894807425871e+00 ,  1.00208941164697e+00 ,  6.44222120545526e+00 , -5.34491764662130e+00 ,  6.04613365323989e-01 ,  7.20959762112996e+00 , -6.23700731007577e+00 ,  3.58391531958642e+00 ,  6.71770325102584e+00 , -6.94273363851727e+00 ,  4.29759822630906e+00 ,  7.45670916706203e+00 , -6.75173034342212e+00 ,  3.19651736390297e+00 ,  5.51748939476038e+00 , -4.12955702796124e+00 ,  2.26484894211344e+00 ,  6.44108485141110e+00 , -4.82637252427413e+00 ,  3.19130489622522e+00 ,  7.22412139903855e+00 , -4.10522391931655e+00 ,  4.58785764103600e+00 ,  7.29314746797526e+00 ).
+colvars:   Done calculating colvar "fitting_group1"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( 66.3644 , 6.63644 , 13.2729 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( 66.3644 , 6.63644 , 13.2729 ) to colvar "one".
+colvars: Adding total bias energy: 57.0105
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "group1".
+colvars:   Done updating colvar "group1".
+colvars:   Updating colvar "group2".
+colvars:   Done updating colvar "group2".
+colvars:   Updating colvar "fitting_group1".
+colvars:   Done updating colvar "fitting_group1".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( 66.3644 , 6.63644 , 13.2729 )
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( -5.1737 , -0.569699 , -1.55962 )
+colvars:   ( -4.43645 , -0.488516 , -1.33737 )
+colvars:   ( -4.43645 , -0.488516 , -1.33737 )
+colvars:   ( -5.90947 , -0.650718 , -1.78142 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.944607 , 0.20584 , 0.659788 )
+colvars:   ( 0.81781 , 0.280695 , 0.685873 )
+colvars:   ( 0.801363 , 0.273342 , 0.666398 )
+colvars:   ( 0.69897 , 0.28175 , 0.617744 )
+colvars:   ( 0.686355 , 0.211574 , 0.516346 )
+colvars:   ( 0.607022 , 0.3634 , 0.673328 )
+colvars:   ( 0.49305 , 0.378406 , 0.626738 )
+colvars:   ( 0.411569 , 0.481128 , 0.716676 )
+colvars:   ( 0.406645 , 0.331569 , 0.513426 )
+colvars:   ( 0.369581 , 0.287816 , 0.43312 )
+colvars:   ( 0.375965 , 0.337137 , 0.502933 )
+colvars:   ( 0.300696 , 0.292045 , 0.398477 )
+colvars:   ( 0.272397 , 0.322626 , 0.422886 )
+colvars:   ( 0.36704 , 0.18876 , 0.298925 )
+colvars:   ( 0.304781 , 0.143189 , 0.20144 )
+colvars:   ( 0.497351 , 0.149458 , 0.322526 )
+colvars:   ( 0.574389 , 0.05295 , 0.238312 )
+colvars:   ( 0.712009 , 0.0305527 , 0.288838 )
+colvars:   ( 0.583081 , 0.019435 , 0.198497 )
+colvars:   ( 0.566366 , -0.0491453 , 0.0968372 )
+colvars:   ( 0.604892 , 0.0699965 , 0.278999 )
+colvars:   ( 0.602858 , 0.0530218 , 0.255068 )
+colvars:   ( 0.641301 , 0.12127 , 0.368997 )
+colvars:   ( 0.470842 , 0.0579777 , 0.184454 )
+colvars:   ( 0.463462 , -0.000970741 , 0.101161 )
+colvars:   ( 0.36276 , 0.127369 , 0.214173 )
+colvars:   ( 0.230615 , 0.136648 , 0.149276 )
+colvars:   ( 0.133662 , 0.227228 , 0.213895 )
+colvars:   ( 0.200944 , 0.0588968 , 0.0277473 )
+colvars:   ( 0.148538 , 0.0208576 , -0.0538817 )
+colvars:   ( 0.236983 , 0.0318197 , 0.0125609 )
+colvars:   ( 0.222384 , -0.0446536 , -0.0984358 )
+colvars:   ( 0.260266 , -0.0483063 , -0.0811615 )
+colvars:   ( 0.302089 , -0.135405 , -0.173376 )
+colvars:   ( 0.255448 , -0.191351 , -0.275622 )
+colvars:   ( 0.424132 , -0.151411 , -0.123404 )
+colvars:   ( 0.506141 , -0.23113 , -0.182216 )
+colvars:   ( 0.645235 , -0.234067 , -0.104755 )
+colvars:   ( 0.45558 , -0.235727 , -0.217962 )
+colvars:   ( 0.461388 , -0.307508 , -0.31073 )
+colvars:   ( 0.403585 , -0.158296 , -0.144652 )
+colvars:   ( 0.345671 , -0.151557 , -0.169513 )
+colvars:   ( 0.327862 , -0.0600698 , -0.057366 )
+colvars:   ( 0.214939 , -0.160634 , -0.258174 )
+colvars:   ( 0.188861 , -0.204867 , -0.332696 )
+colvars:   ( 0.00208578 , -0.208646 , -0.447054 )
+colvars:   ( -0.0943418 , -0.227271 , -0.528434 )
+colvars:   ( 0.108771 , -0.261487 , -0.455418 )
+colvars:   ( 0.128424 , -0.117711 , -0.251296 )
+colvars:   ( 0.00193934 , -0.122144 , -0.331251 )
+colvars:   ( -0.0923028 , -0.0369526 , -0.272266 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( 5.1737 , 0.569699 , 1.55962 )
+colvars:   ( 4.43645 , 0.488516 , 1.33737 )
+colvars:   ( 4.43645 , 0.488516 , 1.33737 )
+colvars:   ( 5.90947 , 0.650718 , 1.78142 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( -0.65176 , -0.0851704 , -0.396176 )
+colvars:   ( -0.585863 , -0.171747 , -0.364826 )
+colvars:   ( -0.534513 , -0.148841 , -0.30411 )
+colvars:   ( -0.543576 , -0.200578 , -0.333977 )
+colvars:   ( -0.533465 , -0.139096 , -0.299145 )
+colvars:   ( -0.516607 , -0.296793 , -0.345555 )
+colvars:   ( -0.481063 , -0.339028 , -0.326853 )
+colvars:   ( -0.457418 , -0.451205 , -0.348174 )
+colvars:   ( -0.414977 , -0.302224 , -0.245771 )
+colvars:   ( -0.409663 , -0.275818 , -0.229836 )
+colvars:   ( -0.363872 , -0.296431 , -0.192171 )
+colvars:   ( -0.300565 , -0.258026 , -0.113235 )
+colvars:   ( -0.250214 , -0.273709 , -0.0690157 )
+colvars:   ( -0.321684 , -0.150179 , -0.0911177 )
+colvars:   ( -0.288536 , -0.119674 , -0.0456116 )
+colvars:   ( -0.379726 , -0.0901 , -0.125227 )
+colvars:   ( -0.4084 , 0.0126043 , -0.112755 )
+colvars:   ( -0.462315 , 0.0624779 , -0.146821 )
+colvars:   ( -0.447076 , 0.0283682 , -0.145228 )
+colvars:   ( -0.435103 , 0.08766 , -0.109407 )
+colvars:   ( -0.492662 , -0.0279949 , -0.213596 )
+colvars:   ( -0.527771 , -0.0294592 , -0.249409 )
+colvars:   ( -0.579636 , -0.0976893 , -0.328842 )
+colvars:   ( -0.472085 , -0.0609448 , -0.206182 )
+colvars:   ( -0.47895 , -0.0148782 , -0.194572 )
+colvars:   ( -0.413753 , -0.138709 , -0.178884 )
+colvars:   ( -0.352436 , -0.171552 , -0.130554 )
+colvars:   ( -0.299137 , -0.265883 , -0.114958 )
+colvars:   ( -0.309681 , -0.0955438 , -0.0571377 )
+colvars:   ( -0.295213 , -0.0761353 , -0.0348284 )
+colvars:   ( -0.289977 , -0.0486875 , -0.018554 )
+colvars:   ( -0.253466 , 0.0293387 , 0.0494086 )
+colvars:   ( -0.232336 , 0.0568803 , 0.0816669 )
+colvars:   ( -0.299929 , 0.120083 , 0.0392305 )
+colvars:   ( -0.271799 , 0.163652 , 0.0849483 )
+colvars:   ( -0.373055 , 0.149627 , -0.0222728 )
+colvars:   ( -0.424437 , 0.229348 , -0.0418119 )
+colvars:   ( -0.499727 , 0.253099 , -0.107813 )
+colvars:   ( -0.435376 , 0.208642 , -0.0611021 )
+colvars:   ( -0.440061 , 0.272194 , -0.0402834 )
+colvars:   ( -0.439085 , 0.118195 , -0.101142 )
+colvars:   ( -0.445324 , 0.0866856 , -0.120053 )
+colvars:   ( -0.467077 , -0.010763 , -0.181008 )
+colvars:   ( -0.374702 , 0.0747471 , -0.0539929 )
+colvars:   ( -0.377606 , 0.102236 , -0.0458685 )
+colvars:   ( -0.206038 , 0.108564 , 0.128805 )
+colvars:   ( -0.153712 , 0.110393 , 0.182037 )
+colvars:   ( -0.235137 , 0.1842 , 0.129981 )
+colvars:   ( -0.30916 , 0.0320409 , -0.00538378 )
+colvars:   ( -0.238585 , 0.0176534 , 0.0596462 )
+colvars:   ( -0.181753 , -0.0692805 , 0.0817579 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 16.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: colvarmodule::end_of_step(), step = 16.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "group1".
+colvars:   End of step for colvar "group2".
+colvars:   End of step for colvar "fitting_group1".
+colvars: ----------------------------------------------------------------------
+colvars: Step 16, atoms_new_colvar_forces = { ( -4.88085068907305e+00 , -4.49028551929164e-01 , -1.29600505074684e+00 ), ( -4.20449836752702e+00 , -3.79568369070789e-01 , -1.01632430649201e+00 ), ( -4.28105116741037e+00 , -4.07344508252640e-01 , -1.05360440146138e+00 ), ( -5.75658405057599e+00 , -5.78239321822000e-01 , -1.56421676933607e+00 ), (  2.66850654120383e-01 ,  1.24500399472507e-01 ,  3.62288258170644e-01 ), (  5.26411349601398e+00 ,  6.36305546643621e-01 ,  1.88739008042324e+00 ), (  4.44843204232688e+00 ,  5.27894380406265e-01 ,  1.63725644529032e+00 ), ( -4.58487427383804e-02 ,  2.99224912067624e-02 ,  3.68502409691058e-01 ), (  4.42811375763588e+00 ,  5.17861510298295e-01 ,  1.60502694631232e+00 ), (  5.86939152786686e+00 ,  6.62716429830793e-01 ,  1.98470143797970e+00 ), (  1.20931357692768e-02 ,  4.07061075669419e-02 ,  3.10761607549823e-01 ), (  1.31340163474214e-04 ,  3.40197974706165e-02 ,  2.85241839288116e-01 ), (  2.21829629885617e-02 ,  4.89171257411371e-02 ,  3.53870531155421e-01 ), (  4.53565873031619e-02 ,  3.85810582605524e-02 ,  2.07807414821818e-01 ), (  1.62456401933390e-02 ,  2.35153115016368e-02 ,  1.55828556996292e-01 ), (  1.17624936312603e-01 ,  5.93584234737399e-02 ,  1.97299748725069e-01 ), (  1.65988430475053e-01 ,  6.55543247547084e-02 ,  1.25557009390830e-01 ), (  2.49693910649660e-01 ,  9.30305591635169e-02 ,  1.42017065999787e-01 ), (  1.36004655248192e-01 ,  4.78031666460733e-02 ,  5.32689860115979e-02 ), (  1.31263310514551e-01 ,  3.85147594908248e-02 , -1.25699010391985e-02 ), (  1.12229911337970e-01 ,  4.20015694953329e-02 ,  6.54032439735829e-02 ), (  7.50874790384561e-02 ,  2.35626187995924e-02 ,  5.65936400585526e-03 ), (  6.16643556147614e-02 ,  2.35802880442146e-02 ,  4.01551900984536e-02 ), ( -1.24275646121408e-03 , -2.96714532752347e-03 , -2.17275868271735e-02 ), ( -1.54883657321769e-02 , -1.58489738486194e-02 , -9.34115097600717e-02 ), ( -5.09927657674062e-02 , -1.13399247924184e-02 ,  3.52892877895157e-02 ), ( -1.21821584896125e-01 , -3.49038099162917e-02 ,  1.87221033278634e-02 ), ( -1.65475291476308e-01 , -3.86548292634590e-02 ,  9.89367627981799e-02 ), ( -1.08737900127232e-01 , -3.66470484735752e-02 , -2.93903836734535e-02 ), ( -1.46675271595853e-01 , -5.52777771765367e-02 , -8.87100220773765e-02 ), ( -5.29942156615225e-02 , -1.68678241372460e-02 , -5.99308463064763e-03 ), ( -3.10817890375260e-02 , -1.53148785160445e-02 , -4.90271339168488e-02 ), (  2.79301716201383e-02 ,  8.57398547511687e-03 ,  5.05415453358665e-04 ), (  2.15981680450927e-03 , -1.53219240057637e-02 , -1.34145923449791e-01 ), ( -1.63506978351837e-02 , -2.76983110422327e-02 , -1.90673765340870e-01 ), (  5.10774365366631e-02 , -1.78427629910211e-03 , -1.45676560806550e-01 ), (  8.17045196869475e-02 , -1.78206317383400e-03 , -2.24027507928624e-01 ), (  1.45508176742863e-01 ,  1.90318905822752e-02 , -2.12568317990047e-01 ), (  2.02037544016062e-02 , -2.70852204318984e-02 , -2.79063859139157e-01 ), (  2.13268364197606e-02 , -3.53138998393175e-02 , -3.51012977347652e-01 ), ( -3.55002405032920e-02 , -4.01017152862368e-02 , -2.45793237538160e-01 ), ( -9.96527391486413e-02 , -6.48713729919172e-02 , -2.89565809604738e-01 ), ( -1.39215450944104e-01 , -7.08327482746793e-02 , -2.38374063955150e-01 ), ( -1.59762673449301e-01 , -8.58867346246306e-02 , -3.12167322151533e-01 ), ( -1.88744993147753e-01 , -1.02630820233226e-01 , -3.78564068420618e-01 ), ( -2.03952470610454e-01 , -1.00081398696425e-01 , -3.18249682314534e-01 ), ( -2.48053903344336e-01 , -1.16877610053149e-01 , -3.46396743410593e-01 ), ( -1.26365629683014e-01 , -7.72872597662565e-02 , -3.25436738108755e-01 ), ( -1.80735927282973e-01 , -8.56698452581875e-02 , -2.56679643610762e-01 ), ( -2.36645737830085e-01 , -1.04490468464590e-01 , -2.71604912806018e-01 ), ( -2.74055423926221e-01 , -1.06233113356772e-01 , -1.90508421368227e-01 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 16, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 16, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: getnumatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: Executing script function "cv_getnumatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: getnumactiveatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: Executing script function "cv_getnumactiveatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: getnumactiveatomgroups
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: Executing script function "cv_getnumactiveatomgroups"
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 17
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 17, atoms_ids[size = 51] = { 0, 3, 9, 10, 5, 11, 13, 15, 19, 20, 21, 23, 25, 29, 30, 31, 33, 35, 39, 40, 41, 43, 45, 49, 50, 51, 53, 55, 59, 60, 61, 63, 65, 69, 70, 71, 73, 75, 79, 80, 81, 83, 85, 89, 90, 91, 92, 93, 96, 98, 100 }
+colvars: Step 17, atoms_refcount[size = 51] = { 5, 5, 5, 5, 3, 5, 5, 3, 5, 5, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3 }
+colvars: Step 17, atoms_masses[size = 51] = { 14.007, 12.011, 12.011, 15.999, 12.011, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011, 12.011 }
+colvars: Step 17, atoms_charges[size = 51] = { -0.62, -0.1, 0.51, -0.51, -0.27, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, 0.07, -0.27 }
+colvars: Step 17, atoms_positions[size = 51] = { (  8.29874382253677e+00 ,  4.13030426769156e-02 , -7.61460580789011e-01 ), (  6.96381325887758e+00 , -5.48959332712714e-01 , -5.99118278252740e-01 ), (  6.15846866566074e+00 , -3.51959132417230e-01 ,  7.11031022182484e-01 ), (  4.96681579764352e+00 , -1.74789110208474e-01 ,  7.14131147820063e-01 ), (  7.05401205499525e+00 , -2.04466496196176e+00 , -9.47025224643584e-01 ), (  6.88170935956013e+00 , -2.62606154703331e-01 ,  1.88608204868155e+00 ), (  6.18604353354936e+00 , -1.41816510606084e-01 ,  3.19904948584051e+00 ), (  7.08180008292897e+00 , -3.54527947160232e-01 ,  4.29578748165592e+00 ), (  5.30232984838912e+00 ,  1.10455866913550e+00 ,  3.34126013208179e+00 ), (  4.15292658802712e+00 ,  1.03259786386465e+00 ,  3.67336523051127e+00 ), (  5.85353964216460e+00 ,  2.24805367878793e+00 ,  2.99564529754523e+00 ), (  5.23617716524237e+00 ,  3.58403856898060e+00 ,  2.91580391446837e+00 ), (  6.32567014767930e+00 ,  4.50739171941522e+00 ,  2.39434985203635e+00 ), (  3.89717224079018e+00 ,  3.72364808759139e+00 ,  2.04172037680312e+00 ), (  2.80269239899311e+00 ,  4.15138746672595e+00 ,  2.50256701998378e+00 ), (  3.92173322094697e+00 ,  3.24227328210126e+00 ,  7.34119595710529e-01 ), (  2.65294502133193e+00 ,  3.02150622781071e+00 , -1.07888117039870e-01 ), (  3.03859524831226e+00 ,  2.71766366155127e+00 , -1.52532419541117e+00 ), (  1.58989830929609e+00 ,  2.19525577378701e+00 ,  4.73279518474310e-01 ), (  3.97972879861437e-01 ,  2.55317558768447e+00 ,  5.19988069580460e-01 ), (  2.02283025509722e+00 ,  1.02899009908521e+00 ,  1.07896597392129e+00 ), (  1.17674558381348e+00 ,  1.07877021809743e-01 ,  1.69345406222270e+00 ), (  2.03398696349812e+00 , -1.11664678353804e+00 ,  2.00595125140644e+00 ), (  5.57169446916974e-01 ,  6.08511901276892e-01 ,  2.93036595334865e+00 ), ( -6.20132087452973e-01 ,  3.49514498441553e-01 ,  3.16443432152830e+00 ), (  1.32441366100069e+00 ,  1.34552384914899e+00 ,  3.80422012118166e+00 ), (  8.51392719277319e-01 ,  1.96864047989828e+00 ,  5.02676461538075e+00 ), (  2.05296717375719e+00 ,  2.65903093218392e+00 ,  5.66165528212752e+00 ), ( -3.39255843615151e-01 ,  2.91609096609937e+00 ,  4.96816447095012e+00 ), ( -1.14739149507487e+00 ,  3.05855318833902e+00 ,  5.89576004198849e+00 ), ( -4.95771802962824e-01 ,  3.56540022601166e+00 ,  3.84876866783091e+00 ), ( -1.51130776109123e+00 ,  4.54595027404692e+00 ,  3.47448716055517e+00 ), ( -7.05761485073891e-01 ,  5.40875166463922e+00 ,  2.45650875447642e+00 ), ( -2.77014896565513e+00 ,  3.87590188849051e+00 ,  2.90731888751016e+00 ), ( -3.82121150232841e+00 ,  4.49191857250776e+00 ,  2.81862093367446e+00 ), ( -2.61274613472344e+00 ,  2.67035355842889e+00 ,  2.42315521373217e+00 ), ( -3.75908420821069e+00 ,  1.82091842133627e+00 ,  2.00340852740520e+00 ), ( -3.40142771648094e+00 ,  8.83372833544946e-01 ,  8.93904987990678e-01 ), ( -4.32376956288346e+00 ,  1.06720052773644e+00 ,  3.22663102893285e+00 ), ( -5.50993104352038e+00 ,  8.40310379958154e-01 ,  3.32824213757474e+00 ), ( -3.38368770649199e+00 ,  6.81568860254830e-01 ,  4.18445906796119e+00 ), ( -3.72393675184907e+00 ,  3.63303732430072e-02 ,  5.43999666145482e+00 ), ( -2.38581451310621e+00 , -3.14749731928899e-01 ,  6.17318424960760e+00 ), ( -4.46691229519516e+00 ,  1.00071778705061e+00 ,  6.44257521748917e+00 ), ( -5.34879366000581e+00 ,  6.03054059269892e-01 ,  7.21221079627413e+00 ), ( -6.23400738802797e+00 ,  3.58882051711940e+00 ,  6.72122229308845e+00 ), ( -6.94757329189829e+00 ,  4.29800521007193e+00 ,  7.46181835839354e+00 ), ( -6.75136403999623e+00 ,  3.19330560929844e+00 ,  5.51491429812448e+00 ), ( -4.13049910086630e+00 ,  2.25881881766199e+00 ,  6.43272068120323e+00 ), ( -4.82034787571045e+00 ,  3.19294621544736e+00 ,  7.22806234855601e+00 ), ( -4.10455323138208e+00 ,  4.58722558592033e+00 ,  7.29107578696250e+00 ) }
+colvars: Step 17, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 17, atom_groups_ids[size = 0] = 
+colvars: Step 17, atom_groups_refcount[size = 0] = 
+colvars: Step 17, atom_groups_masses[size = 0] = 
+colvars: Step 17, atom_groups_charges[size = 0] = 
+colvars: Step 17, atom_groups_coms[size = 0] = 
+colvars: Step 17, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 17, volmaps_ids[size = 0] = 
+colvars: Step 17, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 17
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   [1/4]: calc_colvars_items_smp(), first = 3, last = 3, cv = fitting_group1, cvc = 0
+colvars:   Calculating colvar "fitting_group1", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar components.
+colvars:   [3/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = group1, cvc = 0
+colvars:   [2/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = group2, cvc = 0
+colvars:   Calculating colvar "group2", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar "group1", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:     Colvar component no. 1 within colvar "group2" has value (  6.88170935956013e+00 , -2.62606154703331e-01 ,  1.88608204868155e+00 ,  6.18604353354936e+00 , -1.41816510606084e-01 ,  3.19904948584051e+00 ,  5.30232984838912e+00 ,  1.10455866913550e+00 ,  3.34126013208179e+00 ,  4.15292658802712e+00 ,  1.03259786386465e+00 ,  3.67336523051127e+00 ).
+colvars:     Colvar component no. 1 within colvar "one" has value ( -3.08571789563032e-01 ,  2.39854344479993e-03 ,  9.51198032838174e-01 ).
+colvars:   Calculating gradients of colvar "one".
+colvars:   Calculating gradients of colvar "group2".
+colvars:     Colvar component no. 1 within colvar "group1" has value (  8.29874382253677e+00 ,  4.13030426769156e-02 , -7.61460580789011e-01 ,  6.96381325887758e+00 , -5.48959332712714e-01 , -5.99118278252740e-01 ,  6.15846866566074e+00 , -3.51959132417230e-01 ,  7.11031022182484e-01 ,  4.96681579764352e+00 , -1.74789110208474e-01 ,  7.14131147820063e-01 ).
+colvars:   Calculating gradients of colvar "group1".
+colvars:     Done calculating gradients of colvar "group1".
+colvars:     Done calculating gradients of colvar "group2".
+colvars:     Colvar component no. 1 within colvar "fitting_group1" has value (  8.29874382253677e+00 ,  4.13030426769156e-02 , -7.61460580789011e-01 ,  6.96381325887758e+00 , -5.48959332712714e-01 , -5.99118278252740e-01 ,  7.05401205499525e+00 , -2.04466496196176e+00 , -9.47025224643584e-01 ,  6.15846866566074e+00 , -3.51959132417230e-01 ,  7.11031022182484e-01 ,  4.96681579764352e+00 , -1.74789110208474e-01 ,  7.14131147820063e-01 ,  6.88170935956013e+00 , -2.62606154703331e-01 ,  1.88608204868155e+00 ,  6.18604353354936e+00 , -1.41816510606084e-01 ,  3.19904948584051e+00 ,  7.08180008292897e+00 , -3.54527947160232e-01 ,  4.29578748165592e+00 ,  5.30232984838912e+00 ,  1.10455866913550e+00 ,  3.34126013208179e+00 ,  4.15292658802712e+00 ,  1.03259786386465e+00 ,  3.67336523051127e+00 ,  5.85353964216460e+00 ,  2.24805367878793e+00 ,  2.99564529754523e+00 ,  5.23617716524237e+00 ,  3.58403856898060e+00 ,  2.91580391446837e+00 ,  6.32567014767930e+00 ,  4.50739171941522e+00 ,  2.39434985203635e+00 ,  3.89717224079018e+00 ,  3.72364808759139e+00 ,  2.04172037680312e+00 ,  2.80269239899311e+00 ,  4.15138746672595e+00 ,  2.50256701998378e+00 ,  3.92173322094697e+00 ,  3.24227328210126e+00 ,  7.34119595710529e-01 ,  2.65294502133193e+00 ,  3.02150622781071e+00 , -1.07888117039870e-01 ,  3.03859524831226e+00 ,  2.71766366155127e+00 , -1.52532419541117e+00 ,  1.58989830929609e+00 ,  2.19525577378701e+00 ,  4.73279518474310e-01 ,  3.97972879861437e-01 ,  2.55317558768447e+00 ,  5.19988069580460e-01 ,  2.02283025509722e+00 ,  1.02899009908521e+00 ,  1.07896597392129e+00 ,  1.17674558381348e+00 ,  1.07877021809743e-01 ,  1.69345406222270e+00 ,  2.03398696349812e+00 , -1.11664678353804e+00 ,  2.00595125140644e+00 ,  5.57169446916974e-01 ,  6.08511901276892e-01 ,  2.93036595334865e+00 , -6.20132087452973e-01 ,  3.49514498441553e-01 ,  3.16443432152830e+00 ,  1.32441366100069e+00 ,  1.34552384914899e+00 ,  3.80422012118166e+00 ,  8.51392719277319e-01 ,  1.96864047989828e+00 ,  5.02676461538075e+00 ,  2.05296717375719e+00 ,  2.65903093218392e+00 ,  5.66165528212752e+00 , -3.39255843615151e-01 ,  2.91609096609937e+00 ,  4.96816447095012e+00 , -1.14739149507487e+00 ,  3.05855318833902e+00 ,  5.89576004198849e+00 , -4.95771802962824e-01 ,  3.56540022601166e+00 ,  3.84876866783091e+00 , -1.51130776109123e+00 ,  4.54595027404692e+00 ,  3.47448716055517e+00 , -7.05761485073891e-01 ,  5.40875166463922e+00 ,  2.45650875447642e+00 , -2.77014896565513e+00 ,  3.87590188849051e+00 ,  2.90731888751016e+00 , -3.82121150232841e+00 ,  4.49191857250776e+00 ,  2.81862093367446e+00 , -2.61274613472344e+00 ,  2.67035355842889e+00 ,  2.42315521373217e+00 , -3.75908420821069e+00 ,  1.82091842133627e+00 ,  2.00340852740520e+00 , -3.40142771648094e+00 ,  8.83372833544946e-01 ,  8.93904987990678e-01 , -4.32376956288346e+00 ,  1.06720052773644e+00 ,  3.22663102893285e+00 , -5.50993104352038e+00 ,  8.40310379958154e-01 ,  3.32824213757474e+00 , -3.38368770649199e+00 ,  6.81568860254830e-01 ,  4.18445906796119e+00 , -3.72393675184907e+00 ,  3.63303732430072e-02 ,  5.43999666145482e+00 , -2.38581451310621e+00 , -3.14749731928899e-01 ,  6.17318424960760e+00 , -4.46691229519516e+00 ,  1.00071778705061e+00 ,  6.44257521748917e+00 , -5.34879366000581e+00 ,  6.03054059269892e-01 ,  7.21221079627413e+00 , -6.23400738802797e+00 ,  3.58882051711940e+00 ,  6.72122229308845e+00 , -6.94757329189829e+00 ,  4.29800521007193e+00 ,  7.46181835839354e+00 , -6.75136403999623e+00 ,  3.19330560929844e+00 ,  5.51491429812448e+00 , -4.13049910086630e+00 ,  2.25881881766199e+00 ,  6.43272068120323e+00 , -4.82034787571045e+00 ,  3.19294621544736e+00 ,  7.22806234855601e+00 , -4.10455323138208e+00 ,  4.58722558592033e+00 ,  7.29107578696250e+00 ).
+colvars:     Calculating fit gradients.
+colvars:   Calculating gradients of colvar "fitting_group1".
+colvars:     Done calculating gradients of colvar "fitting_group1".
+colvars:   Done calculating colvar "group2".
+colvars:   Done calculating colvar "fitting_group1".
+colvars:     ( 0 , 0 , 0 )
+colvars:   Done calculating colvar "group1".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Calculating fit gradients.
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value ( -3.08571789563032e-01 ,  2.39854344479993e-03 ,  9.51198032838174e-01 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "group1"'s properties.
+colvars:   Colvar "group1" has value (  8.29874382253677e+00 ,  4.13030426769156e-02 , -7.61460580789011e-01 ,  6.96381325887758e+00 , -5.48959332712714e-01 , -5.99118278252740e-01 ,  6.15846866566074e+00 , -3.51959132417230e-01 ,  7.11031022182484e-01 ,  4.96681579764352e+00 , -1.74789110208474e-01 ,  7.14131147820063e-01 ).
+colvars:   Done calculating colvar "group1"'s properties.
+colvars:   Calculating colvar "group2"'s properties.
+colvars:   Colvar "group2" has value (  6.88170935956013e+00 , -2.62606154703331e-01 ,  1.88608204868155e+00 ,  6.18604353354936e+00 , -1.41816510606084e-01 ,  3.19904948584051e+00 ,  5.30232984838912e+00 ,  1.10455866913550e+00 ,  3.34126013208179e+00 ,  4.15292658802712e+00 ,  1.03259786386465e+00 ,  3.67336523051127e+00 ).
+colvars:   Done calculating colvar "group2"'s properties.
+colvars:   Calculating colvar "fitting_group1"'s properties.
+colvars:   Colvar "fitting_group1" has value (  8.29874382253677e+00 ,  4.13030426769156e-02 , -7.61460580789011e-01 ,  6.96381325887758e+00 , -5.48959332712714e-01 , -5.99118278252740e-01 ,  7.05401205499525e+00 , -2.04466496196176e+00 , -9.47025224643584e-01 ,  6.15846866566074e+00 , -3.51959132417230e-01 ,  7.11031022182484e-01 ,  4.96681579764352e+00 , -1.74789110208474e-01 ,  7.14131147820063e-01 ,  6.88170935956013e+00 , -2.62606154703331e-01 ,  1.88608204868155e+00 ,  6.18604353354936e+00 , -1.41816510606084e-01 ,  3.19904948584051e+00 ,  7.08180008292897e+00 , -3.54527947160232e-01 ,  4.29578748165592e+00 ,  5.30232984838912e+00 ,  1.10455866913550e+00 ,  3.34126013208179e+00 ,  4.15292658802712e+00 ,  1.03259786386465e+00 ,  3.67336523051127e+00 ,  5.85353964216460e+00 ,  2.24805367878793e+00 ,  2.99564529754523e+00 ,  5.23617716524237e+00 ,  3.58403856898060e+00 ,  2.91580391446837e+00 ,  6.32567014767930e+00 ,  4.50739171941522e+00 ,  2.39434985203635e+00 ,  3.89717224079018e+00 ,  3.72364808759139e+00 ,  2.04172037680312e+00 ,  2.80269239899311e+00 ,  4.15138746672595e+00 ,  2.50256701998378e+00 ,  3.92173322094697e+00 ,  3.24227328210126e+00 ,  7.34119595710529e-01 ,  2.65294502133193e+00 ,  3.02150622781071e+00 , -1.07888117039870e-01 ,  3.03859524831226e+00 ,  2.71766366155127e+00 , -1.52532419541117e+00 ,  1.58989830929609e+00 ,  2.19525577378701e+00 ,  4.73279518474310e-01 ,  3.97972879861437e-01 ,  2.55317558768447e+00 ,  5.19988069580460e-01 ,  2.02283025509722e+00 ,  1.02899009908521e+00 ,  1.07896597392129e+00 ,  1.17674558381348e+00 ,  1.07877021809743e-01 ,  1.69345406222270e+00 ,  2.03398696349812e+00 , -1.11664678353804e+00 ,  2.00595125140644e+00 ,  5.57169446916974e-01 ,  6.08511901276892e-01 ,  2.93036595334865e+00 , -6.20132087452973e-01 ,  3.49514498441553e-01 ,  3.16443432152830e+00 ,  1.32441366100069e+00 ,  1.34552384914899e+00 ,  3.80422012118166e+00 ,  8.51392719277319e-01 ,  1.96864047989828e+00 ,  5.02676461538075e+00 ,  2.05296717375719e+00 ,  2.65903093218392e+00 ,  5.66165528212752e+00 , -3.39255843615151e-01 ,  2.91609096609937e+00 ,  4.96816447095012e+00 , -1.14739149507487e+00 ,  3.05855318833902e+00 ,  5.89576004198849e+00 , -4.95771802962824e-01 ,  3.56540022601166e+00 ,  3.84876866783091e+00 , -1.51130776109123e+00 ,  4.54595027404692e+00 ,  3.47448716055517e+00 , -7.05761485073891e-01 ,  5.40875166463922e+00 ,  2.45650875447642e+00 , -2.77014896565513e+00 ,  3.87590188849051e+00 ,  2.90731888751016e+00 , -3.82121150232841e+00 ,  4.49191857250776e+00 ,  2.81862093367446e+00 , -2.61274613472344e+00 ,  2.67035355842889e+00 ,  2.42315521373217e+00 , -3.75908420821069e+00 ,  1.82091842133627e+00 ,  2.00340852740520e+00 , -3.40142771648094e+00 ,  8.83372833544946e-01 ,  8.93904987990678e-01 , -4.32376956288346e+00 ,  1.06720052773644e+00 ,  3.22663102893285e+00 , -5.50993104352038e+00 ,  8.40310379958154e-01 ,  3.32824213757474e+00 , -3.38368770649199e+00 ,  6.81568860254830e-01 ,  4.18445906796119e+00 , -3.72393675184907e+00 ,  3.63303732430072e-02 ,  5.43999666145482e+00 , -2.38581451310621e+00 , -3.14749731928899e-01 ,  6.17318424960760e+00 , -4.46691229519516e+00 ,  1.00071778705061e+00 ,  6.44257521748917e+00 , -5.34879366000581e+00 ,  6.03054059269892e-01 ,  7.21221079627413e+00 , -6.23400738802797e+00 ,  3.58882051711940e+00 ,  6.72122229308845e+00 , -6.94757329189829e+00 ,  4.29800521007193e+00 ,  7.46181835839354e+00 , -6.75136403999623e+00 ,  3.19330560929844e+00 ,  5.51491429812448e+00 , -4.13049910086630e+00 ,  2.25881881766199e+00 ,  6.43272068120323e+00 , -4.82034787571045e+00 ,  3.19294621544736e+00 ,  7.22806234855601e+00 , -4.10455323138208e+00 ,  4.58722558592033e+00 ,  7.29107578696250e+00 ).
+colvars:   Done calculating colvar "fitting_group1"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( 66.2679 , 6.62679 , 13.2536 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( 66.2679 , 6.62679 , 13.2536 ) to colvar "one".
+colvars: Adding total bias energy: 56.8721
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "group1".
+colvars:   Done updating colvar "group1".
+colvars:   Updating colvar "group2".
+colvars:   Done updating colvar "group2".
+colvars:   Updating colvar "fitting_group1".
+colvars:   Done updating colvar "fitting_group1".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( 66.2679 , 6.62679 , 13.2536 )
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( -5.17255 , -0.566649 , -1.54858 )
+colvars:   ( -4.43546 , -0.485901 , -1.32791 )
+colvars:   ( -4.43546 , -0.485901 , -1.32791 )
+colvars:   ( -5.90816 , -0.647234 , -1.76881 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.942806 , 0.205761 , 0.657029 )
+colvars:   ( 0.816365 , 0.280444 , 0.682975 )
+colvars:   ( 0.799832 , 0.273143 , 0.663561 )
+colvars:   ( 0.697932 , 0.281403 , 0.615076 )
+colvars:   ( 0.685352 , 0.211315 , 0.514064 )
+colvars:   ( 0.606305 , 0.362869 , 0.670421 )
+colvars:   ( 0.492736 , 0.377759 , 0.623981 )
+colvars:   ( 0.411536 , 0.480277 , 0.713551 )
+colvars:   ( 0.406522 , 0.330957 , 0.511075 )
+colvars:   ( 0.369616 , 0.287221 , 0.43107 )
+colvars:   ( 0.375819 , 0.336543 , 0.500605 )
+colvars:   ( 0.300699 , 0.291494 , 0.396524 )
+colvars:   ( 0.272364 , 0.322063 , 0.420823 )
+colvars:   ( 0.366823 , 0.188398 , 0.297374 )
+colvars:   ( 0.304748 , 0.14285 , 0.200245 )
+colvars:   ( 0.49673 , 0.149236 , 0.320922 )
+colvars:   ( 0.573522 , 0.0529108 , 0.237054 )
+colvars:   ( 0.710691 , 0.0306454 , 0.287424 )
+colvars:   ( 0.582302 , 0.0194021 , 0.197402 )
+colvars:   ( 0.565635 , -0.0490957 , 0.0961282 )
+colvars:   ( 0.604151 , 0.0698694 , 0.277608 )
+colvars:   ( 0.60224 , 0.052871 , 0.253776 )
+colvars:   ( 0.640662 , 0.121015 , 0.367284 )
+colvars:   ( 0.470647 , 0.0577265 , 0.183396 )
+colvars:   ( 0.46333 , -0.00116355 , 0.100423 )
+colvars:   ( 0.362862 , 0.126967 , 0.212967 )
+colvars:   ( 0.231122 , 0.136147 , 0.14828 )
+colvars:   ( 0.134429 , 0.226557 , 0.212619 )
+colvars:   ( 0.201462 , 0.0585118 , 0.0272056 )
+colvars:   ( 0.149254 , 0.0204749 , -0.0541222 )
+colvars:   ( 0.237279 , 0.0315381 , 0.0120808 )
+colvars:   ( 0.222642 , -0.0448099 , -0.0984984 )
+colvars:   ( 0.260286 , -0.0483854 , -0.0812874 )
+colvars:   ( 0.302144 , -0.135403 , -0.173125 )
+colvars:   ( 0.255635 , -0.1913 , -0.274991 )
+colvars:   ( 0.423867 , -0.151329 , -0.123305 )
+colvars:   ( 0.505677 , -0.230907 , -0.181863 )
+colvars:   ( 0.644377 , -0.233762 , -0.104658 )
+colvars:   ( 0.455381 , -0.235574 , -0.217479 )
+colvars:   ( 0.461187 , -0.307261 , -0.309887 )
+colvars:   ( 0.403622 , -0.158311 , -0.144461 )
+colvars:   ( 0.345991 , -0.15166 , -0.169237 )
+colvars:   ( 0.328318 , -0.0603387 , -0.0575217 )
+colvars:   ( 0.215631 , -0.160799 , -0.257598 )
+colvars:   ( 0.189687 , -0.205011 , -0.331836 )
+colvars:   ( 0.00321864 , -0.208804 , -0.445827 )
+colvars:   ( -0.0929334 , -0.227459 , -0.526923 )
+colvars:   ( 0.109519 , -0.261482 , -0.454131 )
+colvars:   ( 0.129296 , -0.117957 , -0.250777 )
+colvars:   ( 0.00316332 , -0.122453 , -0.330463 )
+colvars:   ( -0.0908424 , -0.0374179 , -0.271737 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( 5.17255 , 0.566649 , 1.54858 )
+colvars:   ( 4.43546 , 0.485901 , 1.32791 )
+colvars:   ( 4.43546 , 0.485901 , 1.32791 )
+colvars:   ( 5.90816 , 0.647234 , 1.76881 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( -0.650412 , -0.0851487 , -0.393828 )
+colvars:   ( -0.584774 , -0.171656 , -0.362311 )
+colvars:   ( -0.533266 , -0.148767 , -0.30158 )
+colvars:   ( -0.542818 , -0.200428 , -0.331645 )
+colvars:   ( -0.532719 , -0.138957 , -0.297141 )
+colvars:   ( -0.51613 , -0.296577 , -0.343011 )
+colvars:   ( -0.480925 , -0.338751 , -0.324432 )
+colvars:   ( -0.457529 , -0.450862 , -0.345428 )
+colvars:   ( -0.414923 , -0.30193 , -0.243641 )
+colvars:   ( -0.409748 , -0.275511 , -0.227976 )
+colvars:   ( -0.363723 , -0.296141 , -0.190001 )
+colvars:   ( -0.300464 , -0.257726 , -0.111329 )
+colvars:   ( -0.25001 , -0.273408 , -0.0669523 )
+colvars:   ( -0.321388 , -0.149935 , -0.0895674 )
+colvars:   ( -0.288366 , -0.119414 , -0.0443482 )
+colvars:   ( -0.379121 , -0.0899235 , -0.123665 )
+colvars:   ( -0.407588 , 0.0127227 , -0.111507 )
+colvars:   ( -0.461142 , 0.0625256 , -0.145463 )
+colvars:   ( -0.4464 , 0.0284925 , -0.144175 )
+colvars:   ( -0.434447 , 0.0877751 , -0.108679 )
+colvars:   ( -0.492093 , -0.0278521 , -0.212341 )
+colvars:   ( -0.527368 , -0.0293015 , -0.248291 )
+colvars:   ( -0.579296 , -0.0975175 , -0.327417 )
+colvars:   ( -0.472011 , -0.0607248 , -0.205238 )
+colvars:   ( -0.47894 , -0.0146624 , -0.193921 )
+colvars:   ( -0.413889 , -0.13843 , -0.177767 )
+colvars:   ( -0.352877 , -0.171212 , -0.129583 )
+colvars:   ( -0.299762 , -0.265486 , -0.113703 )
+colvars:   ( -0.310063 , -0.0952221 , -0.0565129 )
+colvars:   ( -0.29576 , -0.0757936 , -0.0344652 )
+colvars:   ( -0.290113 , -0.0484053 , -0.0179415 )
+colvars:   ( -0.253504 , 0.0295965 , 0.0497036 )
+colvars:   ( -0.232114 , 0.0571015 , 0.0820614 )
+colvars:   ( -0.299828 , 0.120291 , 0.0392144 )
+colvars:   ( -0.271777 , 0.163866 , 0.0846245 )
+colvars:   ( -0.372747 , 0.149785 , -0.0222142 )
+colvars:   ( -0.424001 , 0.229459 , -0.0420176 )
+colvars:   ( -0.499019 , 0.253153 , -0.107852 )
+colvars:   ( -0.435211 , 0.208792 , -0.0614555 )
+colvars:   ( -0.439893 , 0.272327 , -0.0409552 )
+colvars:   ( -0.439163 , 0.118397 , -0.101265 )
+colvars:   ( -0.445683 , 0.0869319 , -0.120281 )
+colvars:   ( -0.46761 , -0.0104746 , -0.180897 )
+colvars:   ( -0.375318 , 0.0750445 , -0.0544314 )
+colvars:   ( -0.37835 , 0.102543 , -0.0465675 )
+colvars:   ( -0.206832 , 0.108912 , 0.12796 )
+colvars:   ( -0.154695 , 0.110775 , 0.180984 )
+colvars:   ( -0.235595 , 0.184479 , 0.129083 )
+colvars:   ( -0.30986 , 0.0323734 , -0.00571091 )
+colvars:   ( -0.239523 , 0.0180352 , 0.0591387 )
+colvars:   ( -0.182847 , -0.0688451 , 0.0815215 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 17.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: colvarmodule::end_of_step(), step = 17.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "group1".
+colvars:   End of step for colvar "group2".
+colvars:   End of step for colvar "fitting_group1".
+colvars: ----------------------------------------------------------------------
+colvars: Step 17, atoms_new_colvar_forces = { ( -4.88015736595259e+00 , -4.46036198466336e-01 , -1.28538242749713e+00 ), ( -4.20387001123164e+00 , -3.77113297704594e-01 , -1.00724497223348e+00 ), ( -4.28034760920542e+00 , -4.04925824031137e-01 , -1.04447955016954e+00 ), ( -5.75552983118959e+00 , -5.74876520659967e-01 , -1.55189131627040e+00 ), (  2.66566163465579e-01 ,  1.24376770580220e-01 ,  3.61980821479692e-01 ), (  5.26272633610233e+00 ,  6.32939844268853e-01 ,  1.87599298139621e+00 ), (  4.44727222712034e+00 ,  5.24909665742374e-01 ,  1.62745911753024e+00 ), ( -4.59924977081408e-02 ,  2.94146333875059e-02 ,  3.68123311003704e-01 ), (  4.42706088684963e+00 ,  5.14927536420531e-01 ,  1.59534358645283e+00 ), (  5.86803042983167e+00 ,  6.58944285120950e-01 ,  1.97190872671386e+00 ), (  1.20958419018421e-02 ,  4.04019894378879e-02 ,  3.10604533441209e-01 ), (  2.35273637626099e-04 ,  3.37687214393134e-02 ,  2.85194908722332e-01 ), (  2.23540544025670e-02 ,  4.86545337689300e-02 ,  3.53870868081869e-01 ), (  4.54343450249216e-02 ,  3.84624174007937e-02 ,  2.07806245999574e-01 ), (  1.63828773126952e-02 ,  2.34352507899631e-02 ,  1.55897031745500e-01 ), (  1.17609543873743e-01 ,  5.93120332139072e-02 ,  1.97257460581520e-01 ), (  1.65934326070678e-01 ,  6.56334972416600e-02 ,  1.25546604874536e-01 ), (  2.49548804174806e-01 ,  9.31709615394787e-02 ,  1.41960982152818e-01 ), (  1.35902355594962e-01 ,  4.78946561276440e-02 ,  5.32274527181748e-02 ), (  1.31187898310386e-01 ,  3.86793842526439e-02 , -1.25512940907047e-02 ), (  1.12057892619085e-01 ,  4.20173245501222e-02 ,  6.52669276381761e-02 ), (  7.48717170204336e-02 ,  2.35695622374883e-02 ,  5.48483858983992e-03 ), (  6.13656977317324e-02 ,  2.34971707001845e-02 ,  3.98672506841835e-02 ), ( -1.36399002557974e-03 , -2.99826090073294e-03 , -2.18418427601044e-02 ), ( -1.56102032596058e-02 , -1.58259772689461e-02 , -9.34973375290691e-02 ), ( -5.10278337643778e-02 , -1.14629605756471e-02 ,  3.51991594606000e-02 ), ( -1.21755229879134e-01 , -3.50654650420195e-02 ,  1.86972666066966e-02 ), ( -1.65333822554622e-01 , -3.89286491415851e-02 ,  9.89162576270934e-02 ), ( -1.08600922782521e-01 , -3.67102543226608e-02 , -2.93073426226554e-02 ), ( -1.46505926294895e-01 , -5.53187629098834e-02 , -8.85873850071875e-02 ), ( -5.28340182021141e-02 , -1.68672612934411e-02 , -5.86065249106413e-03 ), ( -3.08618359440838e-02 , -1.52134167946242e-02 , -4.87947597045069e-02 ), (  2.81720536253082e-02 ,  8.71614272212562e-03 ,  7.73940470895157e-04 ), (  2.31652781295405e-03 , -1.51127155601899e-02 , -1.33910083243585e-01 ), ( -1.61424316645498e-02 , -2.74343489564569e-02 , -1.90366760629126e-01 ), (  5.11196992026257e-02 , -1.54358524293582e-03 , -1.45519225047703e-01 ), (  8.16753453628619e-02 , -1.44781366450614e-03 , -2.23880614084183e-01 ), (  1.45357281505606e-01 ,  1.93915246217626e-02 , -2.12509706563197e-01 ), (  2.01691592912764e-02 , -2.67823785971957e-02 , -2.78934795395103e-01 ), (  2.12938793740244e-02 , -3.49341821079345e-02 , -3.50842529360566e-01 ), ( -3.55405244895096e-02 , -3.99138378223871e-02 , -2.45726096946784e-01 ), ( -9.96924264046057e-02 , -6.47277205650604e-02 , -2.89518191861758e-01 ), ( -1.39291942293498e-01 , -7.08133520162364e-02 , -2.38419162901851e-01 ), ( -1.59686699407018e-01 , -8.57543336741377e-02 , -3.12029126662255e-01 ), ( -1.88663105921427e-01 , -1.02467642653652e-01 , -3.78403643139270e-01 ), ( -2.03613559494271e-01 , -9.98920233820327e-02 , -3.17866923464479e-01 ), ( -2.47627914849571e-01 , -1.16683548586711e-01 , -3.45938981774479e-01 ), ( -1.26076243452396e-01 , -7.70029494703876e-02 , -3.25048223242792e-01 ), ( -1.80564661927748e-01 , -8.55835606815858e-02 , -2.56487415131268e-01 ), ( -2.36360145018347e-01 , -1.04418081972694e-01 , -2.71324767663208e-01 ), ( -2.73689864302419e-01 , -1.06262981498663e-01 , -1.90215146484118e-01 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 17, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 17, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: getnumatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: Executing script function "cv_getnumatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: getnumactiveatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: Executing script function "cv_getnumactiveatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: getnumactiveatomgroups
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: Executing script function "cv_getnumactiveatomgroups"
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 18
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 18, atoms_ids[size = 51] = { 0, 3, 9, 10, 5, 11, 13, 15, 19, 20, 21, 23, 25, 29, 30, 31, 33, 35, 39, 40, 41, 43, 45, 49, 50, 51, 53, 55, 59, 60, 61, 63, 65, 69, 70, 71, 73, 75, 79, 80, 81, 83, 85, 89, 90, 91, 92, 93, 96, 98, 100 }
+colvars: Step 18, atoms_refcount[size = 51] = { 5, 5, 5, 5, 3, 5, 5, 3, 5, 5, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3 }
+colvars: Step 18, atoms_masses[size = 51] = { 14.007, 12.011, 12.011, 15.999, 12.011, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011, 12.011 }
+colvars: Step 18, atoms_charges[size = 51] = { -0.62, -0.1, 0.51, -0.51, -0.27, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, 0.07, -0.27 }
+colvars: Step 18, atoms_positions[size = 51] = { (  8.29337330492886e+00 ,  4.08824008899196e-02 , -7.59440566896583e-01 ), (  6.95476172050392e+00 , -5.49928361848478e-01 , -5.92026629408205e-01 ), (  6.15561026903625e+00 , -3.60629265702461e-01 ,  7.16682322072443e-01 ), (  4.96164425932544e+00 , -1.70910204089273e-01 ,  7.17074961713416e-01 ), (  7.05271607976549e+00 , -2.04701294245329e+00 , -9.42509469880201e-01 ), (  6.87623165071441e+00 , -2.62478965883063e-01 ,  1.89300538417743e+00 ), (  6.18395503718775e+00 , -1.47872106583385e-01 ,  3.19971495589543e+00 ), (  7.08000330134620e+00 , -3.55284910533089e-01 ,  4.30137053149054e+00 ), (  5.30826303243494e+00 ,  1.10171718489902e+00 ,  3.34511514919655e+00 ), (  4.15618660047194e+00 ,  1.03004255241929e+00 ,  3.67967913489386e+00 ), (  5.84980798357323e+00 ,  2.24966439635277e+00 ,  2.99404129701435e+00 ), (  5.23835337285908e+00 ,  3.58205403294845e+00 ,  2.91851704152070e+00 ), (  6.32437505535570e+00 ,  4.50468705973972e+00 ,  2.38502757286954e+00 ), (  3.89223690233319e+00 ,  3.71835333345391e+00 ,  2.04303158103372e+00 ), (  2.79802365953788e+00 ,  4.15483351289799e+00 ,  2.49778941064640e+00 ), (  3.92884294881576e+00 ,  3.24191316831157e+00 ,  7.32888194378791e-01 ), (  2.65411407264995e+00 ,  3.01434081602324e+00 , -1.06896703721620e-01 ), (  3.04251330256935e+00 ,  2.71425750935877e+00 , -1.52028070078280e+00 ), (  1.59416792303023e+00 ,  2.19216481262863e+00 ,  4.62809499393612e-01 ), (  3.90650117951124e-01 ,  2.56301077867888e+00 ,  5.16967514650667e-01 ), (  2.03122863395248e+00 ,  1.04141285375615e+00 ,  1.07695231315893e+00 ), (  1.17402749138365e+00 ,  1.12203382713304e-01 ,  1.69452997945191e+00 ), (  2.03682040442338e+00 , -1.11176603037732e+00 ,  2.00691923601827e+00 ), (  5.58729567815095e-01 ,  6.09265222101686e-01 ,  2.93358745222653e+00 ), ( -6.13749682045257e-01 ,  3.49401893418533e-01 ,  3.16322193706003e+00 ), (  1.32234499813337e+00 ,  1.34554049175721e+00 ,  3.79479022984922e+00 ), (  8.48270476285389e-01 ,  1.97257500422287e+00 ,  5.02594407760662e+00 ), (  2.06153029458319e+00 ,  2.66854561045493e+00 ,  5.66834200488296e+00 ), ( -3.37968453786755e-01 ,  2.91577381023611e+00 ,  4.96767152152444e+00 ), ( -1.14410211403567e+00 ,  3.06003295903836e+00 ,  5.89320327706122e+00 ), ( -5.01252397644797e-01 ,  3.55410076723207e+00 ,  3.84872265133012e+00 ), ( -1.51442408648012e+00 ,  4.54436794679331e+00 ,  3.46391022195393e+00 ), ( -7.02905739367337e-01 ,  5.41070286617546e+00 ,  2.45932126291340e+00 ), ( -2.76742104498482e+00 ,  3.87902722252102e+00 ,  2.90391761406626e+00 ), ( -3.81979153228129e+00 ,  4.49804278244187e+00 ,  2.81705435893745e+00 ), ( -2.61618004736925e+00 ,  2.67319162189029e+00 ,  2.41597950443951e+00 ), ( -3.76419154983186e+00 ,  1.81305967817032e+00 ,  2.00076893150958e+00 ), ( -3.39728475255780e+00 ,  8.85496773526211e-01 ,  8.87014667580360e-01 ), ( -4.32547677394703e+00 ,  1.06837556076424e+00 ,  3.22099878492571e+00 ), ( -5.50600355198686e+00 ,  8.33175855060729e-01 ,  3.32835499000222e+00 ), ( -3.37775813338197e+00 ,  6.84659597766296e-01 ,  4.19251734685362e+00 ), ( -3.71579947164811e+00 ,  3.83055166333904e-02 ,  5.43638450809476e+00 ), ( -2.38737980508660e+00 , -3.14600305794011e-01 ,  6.17281002928248e+00 ), ( -4.46493940928512e+00 ,  9.97734180499877e-01 ,  6.44221479322284e+00 ), ( -5.35250204695175e+00 ,  6.01425334398934e-01 ,  7.21454062498389e+00 ), ( -6.23318516478668e+00 ,  3.59413898038086e+00 ,  6.72515897775978e+00 ), ( -6.95212090530336e+00 ,  4.29816642791007e+00 ,  7.46670089388892e+00 ), ( -6.74961276587329e+00 ,  3.18979119729720e+00 ,  5.51228345741242e+00 ), ( -4.13063161466044e+00 ,  2.25357244122872e+00 ,  6.42451233409495e+00 ), ( -4.81540752225174e+00 ,  3.19608420035191e+00 ,  7.23243596757610e+00 ), ( -4.10269470555908e+00 ,  4.58473628518885e+00 ,  7.28852513722620e+00 ) }
+colvars: Step 18, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 18, atom_groups_ids[size = 0] = 
+colvars: Step 18, atom_groups_refcount[size = 0] = 
+colvars: Step 18, atom_groups_masses[size = 0] = 
+colvars: Step 18, atom_groups_charges[size = 0] = 
+colvars: Step 18, atom_groups_coms[size = 0] = 
+colvars: Step 18, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 18, volmaps_ids[size = 0] = 
+colvars: Step 18, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 18
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   [1/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = group1, cvc = 0
+colvars:   [2/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = group2, cvc = 0
+colvars:   [3/4]: calc_colvars_items_smp(), first = 3, last = 3, cv = fitting_group1, cvc = 0
+colvars:   Calculating colvar "group2", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar "fitting_group1", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:     Colvar component no. 1 within colvar "group2" has value (  6.87623165071441e+00 , -2.62478965883063e-01 ,  1.89300538417743e+00 ,  6.18395503718775e+00 , -1.47872106583385e-01 ,  3.19971495589543e+00 ,  5.30826303243494e+00 ,  1.10171718489902e+00 ,  3.34511514919655e+00 ,  4.15618660047194e+00 ,  1.03004255241929e+00 ,  3.67967913489386e+00 ).
+colvars:   Calculating colvar "group1", components 0 through 1.
+colvars:   Calculating gradients of colvar "group2".
+colvars:     Done calculating gradients of colvar "group2".
+colvars:   Done calculating colvar "group2".
+colvars:   Calculating colvar components.
+colvars:     Colvar component no. 1 within colvar "one" has value ( -3.06732608270377e-01 ,  1.68371747048719e-03 ,  9.51794238330497e-01 ).
+colvars:     Colvar component no. 1 within colvar "group1" has value (  8.29337330492886e+00 ,  4.08824008899196e-02 , -7.59440566896583e-01 ,  6.95476172050392e+00 , -5.49928361848478e-01 , -5.92026629408205e-01 ,  6.15561026903625e+00 , -3.60629265702461e-01 ,  7.16682322072443e-01 ,  4.96164425932544e+00 , -1.70910204089273e-01 ,  7.17074961713416e-01 ).
+colvars:   Calculating gradients of colvar "one".
+colvars:     Calculating fit gradients.
+colvars:   Calculating gradients of colvar "group1".
+colvars:     Done calculating gradients of colvar "group1".
+colvars:   Done calculating colvar "group1".
+colvars:     Colvar component no. 1 within colvar "fitting_group1" has value (  8.29337330492886e+00 ,  4.08824008899196e-02 , -7.59440566896583e-01 ,  6.95476172050392e+00 , -5.49928361848478e-01 , -5.92026629408205e-01 ,  7.05271607976549e+00 , -2.04701294245329e+00 , -9.42509469880201e-01 ,  6.15561026903625e+00 , -3.60629265702461e-01 ,  7.16682322072443e-01 ,  4.96164425932544e+00 , -1.70910204089273e-01 ,  7.17074961713416e-01 ,  6.87623165071441e+00 , -2.62478965883063e-01 ,  1.89300538417743e+00 ,  6.18395503718775e+00 , -1.47872106583385e-01 ,  3.19971495589543e+00 ,  7.08000330134620e+00 , -3.55284910533089e-01 ,  4.30137053149054e+00 ,  5.30826303243494e+00 ,  1.10171718489902e+00 ,  3.34511514919655e+00 ,  4.15618660047194e+00 ,  1.03004255241929e+00 ,  3.67967913489386e+00 ,  5.84980798357323e+00 ,  2.24966439635277e+00 ,  2.99404129701435e+00 ,  5.23835337285908e+00 ,  3.58205403294845e+00 ,  2.91851704152070e+00 ,  6.32437505535570e+00 ,  4.50468705973972e+00 ,  2.38502757286954e+00 ,  3.89223690233319e+00 ,  3.71835333345391e+00 ,  2.04303158103372e+00 ,  2.79802365953788e+00 ,  4.15483351289799e+00 ,  2.49778941064640e+00 ,  3.92884294881576e+00 ,  3.24191316831157e+00 ,  7.32888194378791e-01 ,  2.65411407264995e+00 ,  3.01434081602324e+00 , -1.06896703721620e-01 ,  3.04251330256935e+00 ,  2.71425750935877e+00 , -1.52028070078280e+00 ,  1.59416792303023e+00 ,  2.19216481262863e+00 ,  4.62809499393612e-01 ,  3.90650117951124e-01 ,  2.56301077867888e+00 ,  5.16967514650667e-01 ,  2.03122863395248e+00 ,  1.04141285375615e+00 ,  1.07695231315893e+00 ,  1.17402749138365e+00 ,  1.12203382713304e-01 ,  1.69452997945191e+00 ,  2.03682040442338e+00 , -1.11176603037732e+00 ,  2.00691923601827e+00 ,  5.58729567815095e-01 ,  6.09265222101686e-01 ,  2.93358745222653e+00 , -6.13749682045257e-01 ,  3.49401893418533e-01 ,  3.16322193706003e+00 ,  1.32234499813337e+00 ,  1.34554049175721e+00 ,  3.79479022984922e+00 ,  8.48270476285389e-01 ,  1.97257500422287e+00 ,  5.02594407760662e+00 ,  2.06153029458319e+00 ,  2.66854561045493e+00 ,  5.66834200488296e+00 , -3.37968453786755e-01 ,  2.91577381023611e+00 ,  4.96767152152444e+00 , -1.14410211403567e+00 ,  3.06003295903836e+00 ,  5.89320327706122e+00 , -5.01252397644797e-01 ,  3.55410076723207e+00 ,  3.84872265133012e+00 , -1.51442408648012e+00 ,  4.54436794679331e+00 ,  3.46391022195393e+00 , -7.02905739367337e-01 ,  5.41070286617546e+00 ,  2.45932126291340e+00 , -2.76742104498482e+00 ,  3.87902722252102e+00 ,  2.90391761406626e+00 , -3.81979153228129e+00 ,  4.49804278244187e+00 ,  2.81705435893745e+00 , -2.61618004736925e+00 ,  2.67319162189029e+00 ,  2.41597950443951e+00 , -3.76419154983186e+00 ,  1.81305967817032e+00 ,  2.00076893150958e+00 , -3.39728475255780e+00 ,  8.85496773526211e-01 ,  8.87014667580360e-01 , -4.32547677394703e+00 ,  1.06837556076424e+00 ,  3.22099878492571e+00 , -5.50600355198686e+00 ,  8.33175855060729e-01 ,  3.32835499000222e+00 , -3.37775813338197e+00 ,  6.84659597766296e-01 ,  4.19251734685362e+00 , -3.71579947164811e+00 ,  3.83055166333904e-02 ,  5.43638450809476e+00 , -2.38737980508660e+00 , -3.14600305794011e-01 ,  6.17281002928248e+00 , -4.46493940928512e+00 ,  9.97734180499877e-01 ,  6.44221479322284e+00 , -5.35250204695175e+00 ,  6.01425334398934e-01 ,  7.21454062498389e+00 , -6.23318516478668e+00 ,  3.59413898038086e+00 ,  6.72515897775978e+00 , -6.95212090530336e+00 ,  4.29816642791007e+00 ,  7.46670089388892e+00 , -6.74961276587329e+00 ,  3.18979119729720e+00 ,  5.51228345741242e+00 , -4.13063161466044e+00 ,  2.25357244122872e+00 ,  6.42451233409495e+00 , -4.81540752225174e+00 ,  3.19608420035191e+00 ,  7.23243596757610e+00 , -4.10269470555908e+00 ,  4.58473628518885e+00 ,  7.28852513722620e+00 ).
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:   Calculating gradients of colvar "fitting_group1".
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating gradients of colvar "fitting_group1".
+colvars:   Done calculating colvar "fitting_group1".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Calculating fit gradients.
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value ( -3.06732608270377e-01 ,  1.68371747048719e-03 ,  9.51794238330497e-01 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "group1"'s properties.
+colvars:   Colvar "group1" has value (  8.29337330492886e+00 ,  4.08824008899196e-02 , -7.59440566896583e-01 ,  6.95476172050392e+00 , -5.49928361848478e-01 , -5.92026629408205e-01 ,  6.15561026903625e+00 , -3.60629265702461e-01 ,  7.16682322072443e-01 ,  4.96164425932544e+00 , -1.70910204089273e-01 ,  7.17074961713416e-01 ).
+colvars:   Done calculating colvar "group1"'s properties.
+colvars:   Calculating colvar "group2"'s properties.
+colvars:   Colvar "group2" has value (  6.87623165071441e+00 , -2.62478965883063e-01 ,  1.89300538417743e+00 ,  6.18395503718775e+00 , -1.47872106583385e-01 ,  3.19971495589543e+00 ,  5.30826303243494e+00 ,  1.10171718489902e+00 ,  3.34511514919655e+00 ,  4.15618660047194e+00 ,  1.03004255241929e+00 ,  3.67967913489386e+00 ).
+colvars:   Done calculating colvar "group2"'s properties.
+colvars:   Calculating colvar "fitting_group1"'s properties.
+colvars:   Colvar "fitting_group1" has value (  8.29337330492886e+00 ,  4.08824008899196e-02 , -7.59440566896583e-01 ,  6.95476172050392e+00 , -5.49928361848478e-01 , -5.92026629408205e-01 ,  7.05271607976549e+00 , -2.04701294245329e+00 , -9.42509469880201e-01 ,  6.15561026903625e+00 , -3.60629265702461e-01 ,  7.16682322072443e-01 ,  4.96164425932544e+00 , -1.70910204089273e-01 ,  7.17074961713416e-01 ,  6.87623165071441e+00 , -2.62478965883063e-01 ,  1.89300538417743e+00 ,  6.18395503718775e+00 , -1.47872106583385e-01 ,  3.19971495589543e+00 ,  7.08000330134620e+00 , -3.55284910533089e-01 ,  4.30137053149054e+00 ,  5.30826303243494e+00 ,  1.10171718489902e+00 ,  3.34511514919655e+00 ,  4.15618660047194e+00 ,  1.03004255241929e+00 ,  3.67967913489386e+00 ,  5.84980798357323e+00 ,  2.24966439635277e+00 ,  2.99404129701435e+00 ,  5.23835337285908e+00 ,  3.58205403294845e+00 ,  2.91851704152070e+00 ,  6.32437505535570e+00 ,  4.50468705973972e+00 ,  2.38502757286954e+00 ,  3.89223690233319e+00 ,  3.71835333345391e+00 ,  2.04303158103372e+00 ,  2.79802365953788e+00 ,  4.15483351289799e+00 ,  2.49778941064640e+00 ,  3.92884294881576e+00 ,  3.24191316831157e+00 ,  7.32888194378791e-01 ,  2.65411407264995e+00 ,  3.01434081602324e+00 , -1.06896703721620e-01 ,  3.04251330256935e+00 ,  2.71425750935877e+00 , -1.52028070078280e+00 ,  1.59416792303023e+00 ,  2.19216481262863e+00 ,  4.62809499393612e-01 ,  3.90650117951124e-01 ,  2.56301077867888e+00 ,  5.16967514650667e-01 ,  2.03122863395248e+00 ,  1.04141285375615e+00 ,  1.07695231315893e+00 ,  1.17402749138365e+00 ,  1.12203382713304e-01 ,  1.69452997945191e+00 ,  2.03682040442338e+00 , -1.11176603037732e+00 ,  2.00691923601827e+00 ,  5.58729567815095e-01 ,  6.09265222101686e-01 ,  2.93358745222653e+00 , -6.13749682045257e-01 ,  3.49401893418533e-01 ,  3.16322193706003e+00 ,  1.32234499813337e+00 ,  1.34554049175721e+00 ,  3.79479022984922e+00 ,  8.48270476285389e-01 ,  1.97257500422287e+00 ,  5.02594407760662e+00 ,  2.06153029458319e+00 ,  2.66854561045493e+00 ,  5.66834200488296e+00 , -3.37968453786755e-01 ,  2.91577381023611e+00 ,  4.96767152152444e+00 , -1.14410211403567e+00 ,  3.06003295903836e+00 ,  5.89320327706122e+00 , -5.01252397644797e-01 ,  3.55410076723207e+00 ,  3.84872265133012e+00 , -1.51442408648012e+00 ,  4.54436794679331e+00 ,  3.46391022195393e+00 , -7.02905739367337e-01 ,  5.41070286617546e+00 ,  2.45932126291340e+00 , -2.76742104498482e+00 ,  3.87902722252102e+00 ,  2.90391761406626e+00 , -3.81979153228129e+00 ,  4.49804278244187e+00 ,  2.81705435893745e+00 , -2.61618004736925e+00 ,  2.67319162189029e+00 ,  2.41597950443951e+00 , -3.76419154983186e+00 ,  1.81305967817032e+00 ,  2.00076893150958e+00 , -3.39728475255780e+00 ,  8.85496773526211e-01 ,  8.87014667580360e-01 , -4.32547677394703e+00 ,  1.06837556076424e+00 ,  3.22099878492571e+00 , -5.50600355198686e+00 ,  8.33175855060729e-01 ,  3.32835499000222e+00 , -3.37775813338197e+00 ,  6.84659597766296e-01 ,  4.19251734685362e+00 , -3.71579947164811e+00 ,  3.83055166333904e-02 ,  5.43638450809476e+00 , -2.38737980508660e+00 , -3.14600305794011e-01 ,  6.17281002928248e+00 , -4.46493940928512e+00 ,  9.97734180499877e-01 ,  6.44221479322284e+00 , -5.35250204695175e+00 ,  6.01425334398934e-01 ,  7.21454062498389e+00 , -6.23318516478668e+00 ,  3.59413898038086e+00 ,  6.72515897775978e+00 , -6.95212090530336e+00 ,  4.29816642791007e+00 ,  7.46670089388892e+00 , -6.74961276587329e+00 ,  3.18979119729720e+00 ,  5.51228345741242e+00 , -4.13063161466044e+00 ,  2.25357244122872e+00 ,  6.42451233409495e+00 , -4.81540752225174e+00 ,  3.19608420035191e+00 ,  7.23243596757610e+00 , -4.10269470555908e+00 ,  4.58473628518885e+00 ,  7.28852513722620e+00 ).
+colvars:   Done calculating colvar "fitting_group1"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( 66.181 , 6.6181 , 13.2362 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( 66.181 , 6.6181 , 13.2362 ) to colvar "one".
+colvars: Adding total bias energy: 56.7471
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "group1".
+colvars:   Done updating colvar "group1".
+colvars:   Updating colvar "group2".
+colvars:   Done updating colvar "group2".
+colvars:   Updating colvar "fitting_group1".
+colvars:   Done updating colvar "fitting_group1".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( 66.181 , 6.6181 , 13.2362 )
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( -5.17251 , -0.564055 , -1.53892 )
+colvars:   ( -4.43543 , -0.483677 , -1.31963 )
+colvars:   ( -4.43543 , -0.483677 , -1.31963 )
+colvars:   ( -5.90812 , -0.644271 , -1.75778 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.941307 , 0.205735 , 0.654619 )
+colvars:   ( 0.815175 , 0.280281 , 0.680429 )
+colvars:   ( 0.798556 , 0.27302 , 0.661057 )
+colvars:   ( 0.697098 , 0.281156 , 0.612729 )
+colvars:   ( 0.68455 , 0.21113 , 0.512062 )
+colvars:   ( 0.605754 , 0.362475 , 0.667859 )
+colvars:   ( 0.49254 , 0.377268 , 0.621548 )
+colvars:   ( 0.411587 , 0.479628 , 0.710786 )
+colvars:   ( 0.406486 , 0.330484 , 0.508992 )
+colvars:   ( 0.369721 , 0.286756 , 0.429257 )
+colvars:   ( 0.375754 , 0.336083 , 0.498533 )
+colvars:   ( 0.300757 , 0.291061 , 0.394774 )
+colvars:   ( 0.272383 , 0.32162 , 0.418963 )
+colvars:   ( 0.366689 , 0.188109 , 0.295985 )
+colvars:   ( 0.304776 , 0.142571 , 0.19917 )
+colvars:   ( 0.496246 , 0.149063 , 0.319496 )
+colvars:   ( 0.572824 , 0.0528804 , 0.235941 )
+colvars:   ( 0.709597 , 0.0307268 , 0.286179 )
+colvars:   ( 0.581689 , 0.0193738 , 0.196445 )
+colvars:   ( 0.565064 , -0.0490656 , 0.0955139 )
+colvars:   ( 0.603578 , 0.0697717 , 0.276395 )
+colvars:   ( 0.601783 , 0.0527522 , 0.25266 )
+colvars:   ( 0.640194 , 0.120821 , 0.365803 )
+colvars:   ( 0.47056 , 0.0575198 , 0.182482 )
+colvars:   ( 0.463303 , -0.00132976 , 0.0997985 )
+colvars:   ( 0.36303 , 0.12664 , 0.21191 )
+colvars:   ( 0.231643 , 0.135733 , 0.147402 )
+colvars:   ( 0.135172 , 0.22601 , 0.211482 )
+colvars:   ( 0.201987 , 0.0581821 , 0.0267243 )
+colvars:   ( 0.149955 , 0.0201401 , -0.0543355 )
+colvars:   ( 0.237603 , 0.031291 , 0.0116486 )
+colvars:   ( 0.222926 , -0.0449648 , -0.0985654 )
+colvars:   ( 0.260353 , -0.0484762 , -0.0814178 )
+colvars:   ( 0.302256 , -0.135436 , -0.172902 )
+colvars:   ( 0.25586 , -0.191302 , -0.274434 )
+colvars:   ( 0.423703 , -0.151291 , -0.123206 )
+colvars:   ( 0.505345 , -0.23076 , -0.181528 )
+colvars:   ( 0.643704 , -0.23354 , -0.104538 )
+colvars:   ( 0.455288 , -0.235486 , -0.217023 )
+colvars:   ( 0.461095 , -0.307105 , -0.309108 )
+colvars:   ( 0.403741 , -0.158354 , -0.144264 )
+colvars:   ( 0.346363 , -0.151775 , -0.168959 )
+colvars:   ( 0.328815 , -0.0605802 , -0.0576239 )
+colvars:   ( 0.216326 , -0.160973 , -0.257063 )
+colvars:   ( 0.190503 , -0.205174 , -0.331046 )
+colvars:   ( 0.00428134 , -0.208989 , -0.444743 )
+colvars:   ( -0.0916322 , -0.227677 , -0.525594 )
+colvars:   ( 0.110242 , -0.261535 , -0.45299 )
+colvars:   ( 0.13014 , -0.118197 , -0.250306 )
+colvars:   ( 0.00431179 , -0.122752 , -0.329765 )
+colvars:   ( -0.0894927 , -0.0378388 , -0.271279 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( 5.17251 , 0.564055 , 1.53892 )
+colvars:   ( 4.43543 , 0.483677 , 1.31963 )
+colvars:   ( 4.43543 , 0.483677 , 1.31963 )
+colvars:   ( 5.90812 , 0.644271 , 1.75778 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( -0.649345 , -0.0851595 , -0.391818 )
+colvars:   ( -0.583919 , -0.171647 , -0.360118 )
+colvars:   ( -0.532237 , -0.148753 , -0.299339 )
+colvars:   ( -0.542254 , -0.200381 , -0.329609 )
+colvars:   ( -0.532162 , -0.138891 , -0.295399 )
+colvars:   ( -0.515816 , -0.296521 , -0.340776 )
+colvars:   ( -0.480915 , -0.338661 , -0.3223 )
+colvars:   ( -0.45774 , -0.450772 , -0.342996 )
+colvars:   ( -0.414959 , -0.301806 , -0.241742 )
+colvars:   ( -0.409914 , -0.275364 , -0.226324 )
+colvars:   ( -0.363646 , -0.296011 , -0.188032 )
+colvars:   ( -0.300401 , -0.257564 , -0.109567 )
+colvars:   ( -0.249827 , -0.273248 , -0.0650135 )
+colvars:   ( -0.321154 , -0.14977 , -0.0881351 )
+colvars:   ( -0.288234 , -0.11922 , -0.0431636 )
+colvars:   ( -0.378623 , -0.0897894 , -0.122243 )
+colvars:   ( -0.40691 , 0.0128555 , -0.110382 )
+colvars:   ( -0.46015 , 0.0626209 , -0.144254 )
+colvars:   ( -0.445869 , 0.0286332 , -0.143254 )
+colvars:   ( -0.433931 , 0.0879368 , -0.10805 )
+colvars:   ( -0.491684 , -0.0277273 , -0.211266 )
+colvars:   ( -0.527134 , -0.0291693 , -0.247367 )
+colvars:   ( -0.579145 , -0.0974105 , -0.326245 )
+colvars:   ( -0.472059 , -0.060553 , -0.204454 )
+colvars:   ( -0.479053 , -0.0144737 , -0.193411 )
+colvars:   ( -0.414107 , -0.138243 , -0.1768 )
+colvars:   ( -0.353352 , -0.170987 , -0.128725 )
+colvars:   ( -0.300384 , -0.265252 , -0.112562 )
+colvars:   ( -0.310461 , -0.094971 , -0.0559445 )
+colvars:   ( -0.296308 , -0.0755168 , -0.0341337 )
+colvars:   ( -0.290271 , -0.0481617 , -0.0173639 )
+colvars:   ( -0.253553 , 0.0298604 , 0.0500156 )
+colvars:   ( -0.231907 , 0.0573518 , 0.0824862 )
+colvars:   ( -0.299769 , 0.120552 , 0.0392208 )
+colvars:   ( -0.27178 , 0.164155 , 0.0843627 )
+colvars:   ( -0.372529 , 0.150015 , -0.0221739 )
+colvars:   ( -0.423688 , 0.229684 , -0.0422434 )
+colvars:   ( -0.498487 , 0.253337 , -0.107958 )
+colvars:   ( -0.435159 , 0.209035 , -0.0618327 )
+colvars:   ( -0.439841 , 0.272585 , -0.0416259 )
+colvars:   ( -0.43934 , 0.118641 , -0.101443 )
+colvars:   ( -0.446128 , 0.0871937 , -0.120569 )
+colvars:   ( -0.468228 , -0.0102267 , -0.180895 )
+colvars:   ( -0.375971 , 0.0753477 , -0.0548807 )
+colvars:   ( -0.379126 , 0.102866 , -0.0472612 )
+colvars:   ( -0.207572 , 0.109286 , 0.12723 )
+colvars:   ( -0.155587 , 0.111183 , 0.180086 )
+colvars:   ( -0.236033 , 0.184831 , 0.128299 )
+colvars:   ( -0.310561 , 0.0326909 , -0.00602394 )
+colvars:   ( -0.240414 , 0.0183914 , 0.0586924 )
+colvars:   ( -0.183858 , -0.0684813 , 0.0813497 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 18.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: colvarmodule::end_of_step(), step = 18.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "group1".
+colvars:   End of step for colvar "group2".
+colvars:   End of step for colvar "fitting_group1".
+colvars: ----------------------------------------------------------------------
+colvars: Step 18, atoms_new_colvar_forces = { ( -4.88055193397894e+00 , -4.43478910108217e-01 , -1.27612127602987e+00 ), ( -4.20417305438709e+00 , -3.75042739796872e-01 , -9.99314366272996e-01 ), ( -4.28058523683773e+00 , -4.02901954553682e-01 , -1.03650554418330e+00 ), ( -5.75573229032827e+00 , -5.72031674256922e-01 , -1.54111669298228e+00 ), (  2.66318501216363e-01 ,  1.24266758922591e-01 ,  3.61718003296263e-01 ), (  5.26245078426296e+00 ,  6.30009218048564e-01 ,  1.86600457302523e+00 ), (  4.44705461385751e+00 ,  5.22282976675805e-01 ,  1.61887303421573e+00 ), ( -4.61538444750539e-02 ,  2.88561944776561e-02 ,  3.67790243298683e-01 ), (  4.42695650367718e+00 ,  5.12354875967253e-01 ,  1.58687593843419e+00 ), (  5.86792736008040e+00 ,  6.55662845665289e-01 ,  1.96071222741343e+00 ), (  1.21083892763216e-02 ,  4.00722555898481e-02 ,  3.10501115119141e-01 ), (  3.56729122269750e-04 ,  3.34963142396088e-02 ,  2.85207034264299e-01 ), (  2.25563370014032e-02 ,  4.83723396037330e-02 ,  3.53949728091593e-01 ), (  4.55351802266005e-02 ,  3.83384706650591e-02 ,  2.07850323953260e-01 ), (  1.65419654283315e-02 ,  2.33508396129858e-02 ,  1.56006654147788e-01 ), (  1.17623071559089e-01 ,  5.92732325055574e-02 ,  1.97252398101077e-01 ), (  1.65914171330411e-01 ,  6.57358934809209e-02 ,  1.25559452111701e-01 ), (  2.49446866519542e-01 ,  9.33476751587075e-02 ,  1.41925441933804e-01 ), (  1.35820530901668e-01 ,  4.80070651290457e-02 ,  5.31906530259548e-02 ), (  1.31133350000300e-01 ,  3.88711228798389e-02 , -1.25366315702819e-02 ), (  1.11893800416555e-01 ,  4.20443734061019e-02 ,  6.51292744036224e-02 ), (  7.46495670413767e-02 ,  2.35829464428652e-02 ,  5.29272412948312e-03 ), (  6.10494845332212e-02 ,  2.34105382084128e-02 ,  3.95585779705800e-02 ), ( -1.49904702789122e-03 , -3.03320911966064e-03 , -2.19721513373768e-02 ), ( -1.57506866378678e-02 , -1.58034704681422e-02 , -9.36121029512557e-02 ), ( -5.10772738514363e-02 , -1.16022560104394e-02 ,  3.51092021854199e-02 ), ( -1.21708473978073e-01 , -3.52530958312200e-02 ,  1.86769218150234e-02 ), ( -1.65211821674086e-01 , -3.92421347287457e-02 ,  9.89195626694808e-02 ), ( -1.08474076072152e-01 , -3.67888706144353e-02 , -2.92202414212849e-02 ), ( -1.46352990341894e-01 , -5.53767489712473e-02 , -8.84691794821692e-02 ), ( -5.26685027683792e-02 , -1.68706990068804e-02 , -5.71534278842813e-03 ), ( -3.06261870181251e-02 , -1.51043739933480e-02 , -4.85497857183163e-02 ), (  2.84462460092408e-02 ,  8.87557161011229e-03 ,  1.06834129297995e-03 ), (  2.48765332295214e-03 , -1.48835771769152e-02 , -1.33681054412397e-01 ), ( -1.59195681968530e-02 , -2.71470722396890e-02 , -1.90071771994133e-01 ), (  5.11746940255364e-02 , -1.27618104709343e-03 , -1.45380096964017e-01 ), (  8.16563048292831e-02 , -1.07608224995226e-03 , -2.23771136294045e-01 ), (  1.45217880141445e-01 ,  1.97963220172846e-02 , -2.12496073319685e-01 ), (  2.01291864255175e-02 , -2.64510443993880e-02 , -2.78855795220795e-01 ), (  2.12543849167845e-02 , -3.45190587966575e-02 , -3.50734163088580e-01 ), ( -3.55984867246216e-02 , -3.97132551308617e-02 , -2.45706420571687e-01 ), ( -9.97649977540289e-02 , -6.45817026217195e-02 , -2.89528277972865e-01 ), ( -1.39412977565508e-01 , -7.08068240309979e-02 , -2.38518757703770e-01 ), ( -1.59645044756055e-01 , -8.56256780612288e-02 , -3.11943417990449e-01 ), ( -1.88622827480064e-01 , -1.02308355531449e-01 , -3.78307685579187e-01 ), ( -2.03290614725154e-01 , -9.97037153885587e-02 , -3.17512971009593e-01 ), ( -2.47218961600788e-01 , -1.16493877672746e-01 , -3.45507940216820e-01 ), ( -1.25791019609101e-01 , -7.67039286620122e-02 , -3.24691307323793e-01 ), ( -1.80420898008196e-01 , -8.55064433798007e-02 , -2.56329502163869e-01 ), ( -2.36102526876132e-01 , -1.04360796236778e-01 , -2.71072364016474e-01 ), ( -2.73350213448780e-01 , -1.06320100221581e-01 , -1.89929374319025e-01 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 18, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 18, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: getnumatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: Executing script function "cv_getnumatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: getnumactiveatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: Executing script function "cv_getnumactiveatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: getnumactiveatomgroups
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: Executing script function "cv_getnumactiveatomgroups"
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 19
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 19, atoms_ids[size = 51] = { 0, 3, 9, 10, 5, 11, 13, 15, 19, 20, 21, 23, 25, 29, 30, 31, 33, 35, 39, 40, 41, 43, 45, 49, 50, 51, 53, 55, 59, 60, 61, 63, 65, 69, 70, 71, 73, 75, 79, 80, 81, 83, 85, 89, 90, 91, 92, 93, 96, 98, 100 }
+colvars: Step 19, atoms_refcount[size = 51] = { 5, 5, 5, 5, 3, 5, 5, 3, 5, 5, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3 }
+colvars: Step 19, atoms_masses[size = 51] = { 14.007, 12.011, 12.011, 15.999, 12.011, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011, 12.011 }
+colvars: Step 19, atoms_charges[size = 51] = { -0.62, -0.1, 0.51, -0.51, -0.27, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, 0.07, -0.27 }
+colvars: Step 19, atoms_positions[size = 51] = { (  8.28846125690671e+00 ,  4.05502039483995e-02 , -7.57168135415501e-01 ), (  6.94444631047559e+00 , -5.50848294673966e-01 , -5.84586689082513e-01 ), (  6.15474269366648e+00 , -3.68707517852149e-01 ,  7.22954578598341e-01 ), (  4.95571081637387e+00 , -1.67057208625230e-01 ,  7.19810311796842e-01 ), (  7.05074224898966e+00 , -2.04924419646287e+00 , -9.38119125911342e-01 ), (  6.87021723100255e+00 , -2.62665597401684e-01 ,  1.90023627044304e+00 ), (  6.18093140628753e+00 , -1.54333271284537e-01 ,  3.19817299288735e+00 ), (  7.07971683776361e+00 , -3.55414706610481e-01 ,  4.30771070148019e+00 ), (  5.31464679241726e+00 ,  1.09854957403808e+00 ,  3.34885324905130e+00 ), (  4.15890935635952e+00 ,  1.02756470888611e+00 ,  3.68638208858502e+00 ), (  5.84635123779372e+00 ,  2.25159689796611e+00 ,  2.99222675162208e+00 ), (  5.23917797329710e+00 ,  3.58015899263768e+00 ,  2.92046406983865e+00 ), (  6.32330542542503e+00 ,  4.50267221116147e+00 ,  2.37539066105213e+00 ), (  3.88703075489342e+00 ,  3.71259813244409e+00 ,  2.04395687204498e+00 ), (  2.79449313515955e+00 ,  4.15799608277627e+00 ,  2.49284759025593e+00 ), (  3.93454759904606e+00 ,  3.24104521362461e+00 ,  7.31951298720477e-01 ), (  2.65726401670662e+00 ,  3.00924108365266e+00 , -1.05498188100982e-01 ), (  3.04736003109482e+00 ,  2.71004105763005e+00 , -1.51686507513849e+00 ), (  1.59697894003139e+00 ,  2.18796462741218e+00 ,  4.53650193681246e-01 ), (  3.84316586534183e-01 ,  2.57242261776813e+00 ,  5.13703608345861e-01 ), (  2.03953806329203e+00 ,  1.05551294165828e+00 ,  1.07378939657437e+00 ), (  1.17135282528705e+00 ,  1.15035186348851e-01 ,  1.69589580000055e+00 ), (  2.03987486871026e+00 , -1.10729221445392e+00 ,  2.00847688085443e+00 ), (  5.60359091293224e-01 ,  6.10390355972048e-01 ,  2.93786782504420e+00 ), ( -6.07652617336230e-01 ,  3.49468198602874e-01 ,  3.16222771402236e+00 ), (  1.31974871895307e+00 ,  1.34554477618616e+00 ,  3.78504529634619e+00 ), (  8.45272575166906e-01 ,  1.97598108814588e+00 ,  5.02552654623703e+00 ), (  2.07056674430801e+00 ,  2.67820079829358e+00 ,  5.67522110011561e+00 ), ( -3.37337329784998e-01 ,  2.91531659103695e+00 ,  4.96763711296850e+00 ), ( -1.14066671171434e+00 ,  3.06133251025107e+00 ,  5.89050816644362e+00 ), ( -5.06584618690582e-01 ,  3.54400640737262e+00 ,  3.84795853152810e+00 ), ( -1.51674973142102e+00 ,  4.54215964326285e+00 ,  3.45372113421616e+00 ), ( -7.00823430958750e-01 ,  5.41258718813179e+00 ,  2.46173889125928e+00 ), ( -2.76400867601426e+00 ,  3.88360022843555e+00 ,  2.89986003767659e+00 ), ( -3.81857657654143e+00 ,  4.50404620190123e+00 ,  2.81572188994286e+00 ), ( -2.62031365615965e+00 ,  2.67416763261886e+00 ,  2.40870237905015e+00 ), ( -3.76873221650147e+00 ,  1.80728380628970e+00 ,  1.99907792708978e+00 ), ( -3.39298428671144e+00 ,  8.86588325768584e-01 ,  8.80444026278585e-01 ), ( -4.32512356141035e+00 ,  1.06938124085425e+00 ,  3.21604911681993e+00 ), ( -5.50267365567089e+00 ,  8.25985966172653e-01 ,  3.32868072792900e+00 ), ( -3.37284622344555e+00 ,  6.87967166719032e-01 ,  4.19921402874200e+00 ), ( -3.70814230271072e+00 ,  4.17028521175029e-02 ,  5.43435839827501e+00 ), ( -2.38895678968084e+00 , -3.15480360664442e-01 ,  6.17178165219393e+00 ), ( -4.46319250108227e+00 ,  9.93073126987608e-01 ,  6.44118607162257e+00 ), ( -5.35590546450845e+00 ,  5.99770709641098e-01 ,  7.21648720821253e+00 ), ( -6.23464583015447e+00 ,  3.59975206887441e+00 ,  6.72936331675915e+00 ), ( -6.95633074420952e+00 ,  4.29807118150865e+00 ,  7.47131215283029e+00 ), ( -6.74631574836826e+00 ,  3.18607012100168e+00 ,  5.50984733662542e+00 ), ( -4.13002092791531e+00 ,  2.24932512531288e+00 ,  6.41674299777508e+00 ), ( -4.81160275051361e+00 ,  3.20067856672055e+00 ,  7.23705621286995e+00 ), ( -4.09954380419939e+00 ,  4.58068638458722e+00 ,  7.28570495890731e+00 ) }
+colvars: Step 19, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 19, atom_groups_ids[size = 0] = 
+colvars: Step 19, atom_groups_refcount[size = 0] = 
+colvars: Step 19, atom_groups_masses[size = 0] = 
+colvars: Step 19, atom_groups_charges[size = 0] = 
+colvars: Step 19, atom_groups_coms[size = 0] = 
+colvars: Step 19, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 19, volmaps_ids[size = 0] = 
+colvars: Step 19, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 19
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   [3/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = group2, cvc = 0
+colvars:   [1/4]: calc_colvars_items_smp(), first = 3, last = 3, cv = fitting_group1, cvc = 0
+colvars:   Calculating colvar "fitting_group1", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar "group2", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   [2/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = group1, cvc = 0
+colvars:     Colvar component no. 1 within colvar "group2" has value (  6.87021723100255e+00 , -2.62665597401684e-01 ,  1.90023627044304e+00 ,  6.18093140628753e+00 , -1.54333271284537e-01 ,  3.19817299288735e+00 ,  5.31464679241726e+00 ,  1.09854957403808e+00 ,  3.34885324905130e+00 ,  4.15890935635952e+00 ,  1.02756470888611e+00 ,  3.68638208858502e+00 ).
+colvars:   Calculating colvar "group1", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating gradients of colvar "group2".
+colvars:     Done calculating gradients of colvar "group2".
+colvars:     Colvar component no. 1 within colvar "group1" has value (  8.28846125690671e+00 ,  4.05502039483995e-02 , -7.57168135415501e-01 ,  6.94444631047559e+00 , -5.50848294673966e-01 , -5.84586689082513e-01 ,  6.15474269366648e+00 , -3.68707517852149e-01 ,  7.22954578598341e-01 ,  4.95571081637387e+00 , -1.67057208625230e-01 ,  7.19810311796842e-01 ).
+colvars:   Calculating gradients of colvar "group1".
+colvars:     Done calculating gradients of colvar "group1".
+colvars:   Done calculating colvar "group1".
+colvars:   Done calculating colvar "group2".
+colvars:     Colvar component no. 1 within colvar "one" has value ( -3.05077482584572e-01 ,  8.59223702593821e-04 ,  9.52327145131592e-01 ).
+colvars:     Colvar component no. 1 within colvar "fitting_group1" has value (  8.28846125690671e+00 ,  4.05502039483995e-02 , -7.57168135415501e-01 ,  6.94444631047559e+00 , -5.50848294673966e-01 , -5.84586689082513e-01 ,  7.05074224898966e+00 , -2.04924419646287e+00 , -9.38119125911342e-01 ,  6.15474269366648e+00 , -3.68707517852149e-01 ,  7.22954578598341e-01 ,  4.95571081637387e+00 , -1.67057208625230e-01 ,  7.19810311796842e-01 ,  6.87021723100255e+00 , -2.62665597401684e-01 ,  1.90023627044304e+00 ,  6.18093140628753e+00 , -1.54333271284537e-01 ,  3.19817299288735e+00 ,  7.07971683776361e+00 , -3.55414706610481e-01 ,  4.30771070148019e+00 ,  5.31464679241726e+00 ,  1.09854957403808e+00 ,  3.34885324905130e+00 ,  4.15890935635952e+00 ,  1.02756470888611e+00 ,  3.68638208858502e+00 ,  5.84635123779372e+00 ,  2.25159689796611e+00 ,  2.99222675162208e+00 ,  5.23917797329710e+00 ,  3.58015899263768e+00 ,  2.92046406983865e+00 ,  6.32330542542503e+00 ,  4.50267221116147e+00 ,  2.37539066105213e+00 ,  3.88703075489342e+00 ,  3.71259813244409e+00 ,  2.04395687204498e+00 ,  2.79449313515955e+00 ,  4.15799608277627e+00 ,  2.49284759025593e+00 ,  3.93454759904606e+00 ,  3.24104521362461e+00 ,  7.31951298720477e-01 ,  2.65726401670662e+00 ,  3.00924108365266e+00 , -1.05498188100982e-01 ,  3.04736003109482e+00 ,  2.71004105763005e+00 , -1.51686507513849e+00 ,  1.59697894003139e+00 ,  2.18796462741218e+00 ,  4.53650193681246e-01 ,  3.84316586534183e-01 ,  2.57242261776813e+00 ,  5.13703608345861e-01 ,  2.03953806329203e+00 ,  1.05551294165828e+00 ,  1.07378939657437e+00 ,  1.17135282528705e+00 ,  1.15035186348851e-01 ,  1.69589580000055e+00 ,  2.03987486871026e+00 , -1.10729221445392e+00 ,  2.00847688085443e+00 ,  5.60359091293224e-01 ,  6.10390355972048e-01 ,  2.93786782504420e+00 , -6.07652617336230e-01 ,  3.49468198602874e-01 ,  3.16222771402236e+00 ,  1.31974871895307e+00 ,  1.34554477618616e+00 ,  3.78504529634619e+00 ,  8.45272575166906e-01 ,  1.97598108814588e+00 ,  5.02552654623703e+00 ,  2.07056674430801e+00 ,  2.67820079829358e+00 ,  5.67522110011561e+00 , -3.37337329784998e-01 ,  2.91531659103695e+00 ,  4.96763711296850e+00 , -1.14066671171434e+00 ,  3.06133251025107e+00 ,  5.89050816644362e+00 , -5.06584618690582e-01 ,  3.54400640737262e+00 ,  3.84795853152810e+00 , -1.51674973142102e+00 ,  4.54215964326285e+00 ,  3.45372113421616e+00 , -7.00823430958750e-01 ,  5.41258718813179e+00 ,  2.46173889125928e+00 , -2.76400867601426e+00 ,  3.88360022843555e+00 ,  2.89986003767659e+00 , -3.81857657654143e+00 ,  4.50404620190123e+00 ,  2.81572188994286e+00 , -2.62031365615965e+00 ,  2.67416763261886e+00 ,  2.40870237905015e+00 , -3.76873221650147e+00 ,  1.80728380628970e+00 ,  1.99907792708978e+00 , -3.39298428671144e+00 ,  8.86588325768584e-01 ,  8.80444026278585e-01 , -4.32512356141035e+00 ,  1.06938124085425e+00 ,  3.21604911681993e+00 , -5.50267365567089e+00 ,  8.25985966172653e-01 ,  3.32868072792900e+00 , -3.37284622344555e+00 ,  6.87967166719032e-01 ,  4.19921402874200e+00 , -3.70814230271072e+00 ,  4.17028521175029e-02 ,  5.43435839827501e+00 , -2.38895678968084e+00 , -3.15480360664442e-01 ,  6.17178165219393e+00 , -4.46319250108227e+00 ,  9.93073126987608e-01 ,  6.44118607162257e+00 , -5.35590546450845e+00 ,  5.99770709641098e-01 ,  7.21648720821253e+00 , -6.23464583015447e+00 ,  3.59975206887441e+00 ,  6.72936331675915e+00 , -6.95633074420952e+00 ,  4.29807118150865e+00 ,  7.47131215283029e+00 , -6.74631574836826e+00 ,  3.18607012100168e+00 ,  5.50984733662542e+00 , -4.13002092791531e+00 ,  2.24932512531288e+00 ,  6.41674299777508e+00 , -4.81160275051361e+00 ,  3.20067856672055e+00 ,  7.23705621286995e+00 , -4.09954380419939e+00 ,  4.58068638458722e+00 ,  7.28570495890731e+00 ).
+colvars:   Calculating gradients of colvar "fitting_group1".
+colvars:     Done calculating gradients of colvar "fitting_group1".
+colvars:   Done calculating colvar "fitting_group1".
+colvars:   Calculating gradients of colvar "one".
+colvars:     Calculating fit gradients.
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Calculating fit gradients.
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value ( -3.05077482584572e-01 ,  8.59223702593821e-04 ,  9.52327145131592e-01 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "group1"'s properties.
+colvars:   Colvar "group1" has value (  8.28846125690671e+00 ,  4.05502039483995e-02 , -7.57168135415501e-01 ,  6.94444631047559e+00 , -5.50848294673966e-01 , -5.84586689082513e-01 ,  6.15474269366648e+00 , -3.68707517852149e-01 ,  7.22954578598341e-01 ,  4.95571081637387e+00 , -1.67057208625230e-01 ,  7.19810311796842e-01 ).
+colvars:   Done calculating colvar "group1"'s properties.
+colvars:   Calculating colvar "group2"'s properties.
+colvars:   Colvar "group2" has value (  6.87021723100255e+00 , -2.62665597401684e-01 ,  1.90023627044304e+00 ,  6.18093140628753e+00 , -1.54333271284537e-01 ,  3.19817299288735e+00 ,  5.31464679241726e+00 ,  1.09854957403808e+00 ,  3.34885324905130e+00 ,  4.15890935635952e+00 ,  1.02756470888611e+00 ,  3.68638208858502e+00 ).
+colvars:   Done calculating colvar "group2"'s properties.
+colvars:   Calculating colvar "fitting_group1"'s properties.
+colvars:   Colvar "fitting_group1" has value (  8.28846125690671e+00 ,  4.05502039483995e-02 , -7.57168135415501e-01 ,  6.94444631047559e+00 , -5.50848294673966e-01 , -5.84586689082513e-01 ,  7.05074224898966e+00 , -2.04924419646287e+00 , -9.38119125911342e-01 ,  6.15474269366648e+00 , -3.68707517852149e-01 ,  7.22954578598341e-01 ,  4.95571081637387e+00 , -1.67057208625230e-01 ,  7.19810311796842e-01 ,  6.87021723100255e+00 , -2.62665597401684e-01 ,  1.90023627044304e+00 ,  6.18093140628753e+00 , -1.54333271284537e-01 ,  3.19817299288735e+00 ,  7.07971683776361e+00 , -3.55414706610481e-01 ,  4.30771070148019e+00 ,  5.31464679241726e+00 ,  1.09854957403808e+00 ,  3.34885324905130e+00 ,  4.15890935635952e+00 ,  1.02756470888611e+00 ,  3.68638208858502e+00 ,  5.84635123779372e+00 ,  2.25159689796611e+00 ,  2.99222675162208e+00 ,  5.23917797329710e+00 ,  3.58015899263768e+00 ,  2.92046406983865e+00 ,  6.32330542542503e+00 ,  4.50267221116147e+00 ,  2.37539066105213e+00 ,  3.88703075489342e+00 ,  3.71259813244409e+00 ,  2.04395687204498e+00 ,  2.79449313515955e+00 ,  4.15799608277627e+00 ,  2.49284759025593e+00 ,  3.93454759904606e+00 ,  3.24104521362461e+00 ,  7.31951298720477e-01 ,  2.65726401670662e+00 ,  3.00924108365266e+00 , -1.05498188100982e-01 ,  3.04736003109482e+00 ,  2.71004105763005e+00 , -1.51686507513849e+00 ,  1.59697894003139e+00 ,  2.18796462741218e+00 ,  4.53650193681246e-01 ,  3.84316586534183e-01 ,  2.57242261776813e+00 ,  5.13703608345861e-01 ,  2.03953806329203e+00 ,  1.05551294165828e+00 ,  1.07378939657437e+00 ,  1.17135282528705e+00 ,  1.15035186348851e-01 ,  1.69589580000055e+00 ,  2.03987486871026e+00 , -1.10729221445392e+00 ,  2.00847688085443e+00 ,  5.60359091293224e-01 ,  6.10390355972048e-01 ,  2.93786782504420e+00 , -6.07652617336230e-01 ,  3.49468198602874e-01 ,  3.16222771402236e+00 ,  1.31974871895307e+00 ,  1.34554477618616e+00 ,  3.78504529634619e+00 ,  8.45272575166906e-01 ,  1.97598108814588e+00 ,  5.02552654623703e+00 ,  2.07056674430801e+00 ,  2.67820079829358e+00 ,  5.67522110011561e+00 , -3.37337329784998e-01 ,  2.91531659103695e+00 ,  4.96763711296850e+00 , -1.14066671171434e+00 ,  3.06133251025107e+00 ,  5.89050816644362e+00 , -5.06584618690582e-01 ,  3.54400640737262e+00 ,  3.84795853152810e+00 , -1.51674973142102e+00 ,  4.54215964326285e+00 ,  3.45372113421616e+00 , -7.00823430958750e-01 ,  5.41258718813179e+00 ,  2.46173889125928e+00 , -2.76400867601426e+00 ,  3.88360022843555e+00 ,  2.89986003767659e+00 , -3.81857657654143e+00 ,  4.50404620190123e+00 ,  2.81572188994286e+00 , -2.62031365615965e+00 ,  2.67416763261886e+00 ,  2.40870237905015e+00 , -3.76873221650147e+00 ,  1.80728380628970e+00 ,  1.99907792708978e+00 , -3.39298428671144e+00 ,  8.86588325768584e-01 ,  8.80444026278585e-01 , -4.32512356141035e+00 ,  1.06938124085425e+00 ,  3.21604911681993e+00 , -5.50267365567089e+00 ,  8.25985966172653e-01 ,  3.32868072792900e+00 , -3.37284622344555e+00 ,  6.87967166719032e-01 ,  4.19921402874200e+00 , -3.70814230271072e+00 ,  4.17028521175029e-02 ,  5.43435839827501e+00 , -2.38895678968084e+00 , -3.15480360664442e-01 ,  6.17178165219393e+00 , -4.46319250108227e+00 ,  9.93073126987608e-01 ,  6.44118607162257e+00 , -5.35590546450845e+00 ,  5.99770709641098e-01 ,  7.21648720821253e+00 , -6.23464583015447e+00 ,  3.59975206887441e+00 ,  6.72936331675915e+00 , -6.95633074420952e+00 ,  4.29807118150865e+00 ,  7.47131215283029e+00 , -6.74631574836826e+00 ,  3.18607012100168e+00 ,  5.50984733662542e+00 , -4.13002092791531e+00 ,  2.24932512531288e+00 ,  6.41674299777508e+00 , -4.81160275051361e+00 ,  3.20067856672055e+00 ,  7.23705621286995e+00 , -4.09954380419939e+00 ,  4.58068638458722e+00 ,  7.28570495890731e+00 ).
+colvars:   Done calculating colvar "fitting_group1"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( 66.1038 , 6.61038 , 13.2208 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( 66.1038 , 6.61038 , 13.2208 ) to colvar "one".
+colvars: Adding total bias energy: 56.6361
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "group1".
+colvars:   Done updating colvar "group1".
+colvars:   Updating colvar "group2".
+colvars:   Done updating colvar "group2".
+colvars:   Updating colvar "fitting_group1".
+colvars:   Done updating colvar "fitting_group1".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( 66.1038 , 6.61038 , 13.2208 )
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( -5.17347 , -0.561901 , -1.53062 )
+colvars:   ( -4.43625 , -0.48183 , -1.31251 )
+colvars:   ( -4.43625 , -0.48183 , -1.31251 )
+colvars:   ( -5.90921 , -0.641811 , -1.7483 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.940097 , 0.205758 , 0.652548 )
+colvars:   ( 0.814226 , 0.280198 , 0.678227 )
+colvars:   ( 0.797523 , 0.272966 , 0.658881 )
+colvars:   ( 0.696458 , 0.281001 , 0.610698 )
+colvars:   ( 0.683936 , 0.211014 , 0.510333 )
+colvars:   ( 0.605357 , 0.362211 , 0.665633 )
+colvars:   ( 0.492452 , 0.376922 , 0.619433 )
+colvars:   ( 0.411711 , 0.479167 , 0.708375 )
+colvars:   ( 0.40653 , 0.330141 , 0.507174 )
+colvars:   ( 0.369889 , 0.286411 , 0.427677 )
+colvars:   ( 0.375764 , 0.33575 , 0.496712 )
+colvars:   ( 0.300867 , 0.290737 , 0.393226 )
+colvars:   ( 0.272449 , 0.321292 , 0.417307 )
+colvars:   ( 0.366633 , 0.187889 , 0.29476 )
+colvars:   ( 0.304857 , 0.14235 , 0.198216 )
+colvars:   ( 0.495889 , 0.148937 , 0.318246 )
+colvars:   ( 0.572284 , 0.0528582 , 0.234973 )
+colvars:   ( 0.708717 , 0.0307971 , 0.285102 )
+colvars:   ( 0.581231 , 0.0193501 , 0.195623 )
+colvars:   ( 0.564642 , -0.0490533 , 0.0949931 )
+colvars:   ( 0.603162 , 0.0697015 , 0.275358 )
+colvars:   ( 0.601476 , 0.0526639 , 0.251717 )
+colvars:   ( 0.639884 , 0.120685 , 0.364548 )
+colvars:   ( 0.47057 , 0.0573557 , 0.181708 )
+colvars:   ( 0.463367 , -0.00146975 , 0.0992828 )
+colvars:   ( 0.363256 , 0.126384 , 0.211 )
+colvars:   ( 0.232171 , 0.135403 , 0.146641 )
+colvars:   ( 0.135887 , 0.225581 , 0.210482 )
+colvars:   ( 0.202513 , 0.0579058 , 0.0263043 )
+colvars:   ( 0.150633 , 0.0198521 , -0.0545199 )
+colvars:   ( 0.237947 , 0.0310775 , 0.0112659 )
+colvars:   ( 0.223232 , -0.0451169 , -0.0986334 )
+colvars:   ( 0.260464 , -0.0485769 , -0.0815483 )
+colvars:   ( 0.302418 , -0.135499 , -0.172705 )
+colvars:   ( 0.256118 , -0.19135 , -0.273948 )
+colvars:   ( 0.423633 , -0.151294 , -0.123106 )
+colvars:   ( 0.505134 , -0.230682 , -0.181209 )
+colvars:   ( 0.643205 , -0.233396 , -0.104397 )
+colvars:   ( 0.455291 , -0.235458 , -0.216593 )
+colvars:   ( 0.4611 , -0.307031 , -0.308392 )
+colvars:   ( 0.403931 , -0.15842 , -0.14406 )
+colvars:   ( 0.346777 , -0.151901 , -0.16868 )
+colvars:   ( 0.329342 , -0.0607935 , -0.0576753 )
+colvars:   ( 0.217013 , -0.161154 , -0.256569 )
+colvars:   ( 0.191298 , -0.205353 , -0.330326 )
+colvars:   ( 0.00526842 , -0.209198 , -0.443796 )
+colvars:   ( -0.0904425 , -0.227918 , -0.52444 )
+colvars:   ( 0.110934 , -0.261641 , -0.451991 )
+colvars:   ( 0.130949 , -0.118429 , -0.249881 )
+colvars:   ( 0.00537865 , -0.123038 , -0.329151 )
+colvars:   ( -0.0882579 , -0.0382154 , -0.270889 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( 5.17347 , 0.561901 , 1.53062 )
+colvars:   ( 4.43625 , 0.48183 , 1.31251 )
+colvars:   ( 4.43625 , 0.48183 , 1.31251 )
+colvars:   ( 5.90921 , 0.641811 , 1.7483 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( -0.648543 , -0.0851979 , -0.390134 )
+colvars:   ( -0.583282 , -0.171711 , -0.358239 )
+colvars:   ( -0.531413 , -0.148795 , -0.29738 )
+colvars:   ( -0.541871 , -0.20043 , -0.327861 )
+colvars:   ( -0.531781 , -0.13889 , -0.293912 )
+colvars:   ( -0.515655 , -0.296613 , -0.338841 )
+colvars:   ( -0.481021 , -0.338751 , -0.320452 )
+colvars:   ( -0.458043 , -0.450919 , -0.340869 )
+colvars:   ( -0.415078 , -0.301841 , -0.240067 )
+colvars:   ( -0.410152 , -0.275368 , -0.224877 )
+colvars:   ( -0.363633 , -0.296032 , -0.186259 )
+colvars:   ( -0.300371 , -0.257534 , -0.107946 )
+colvars:   ( -0.249658 , -0.273221 , -0.0631978 )
+colvars:   ( -0.320974 , -0.14968 , -0.0868193 )
+colvars:   ( -0.288134 , -0.119088 , -0.042058 )
+colvars:   ( -0.378223 , -0.0896943 , -0.12096 )
+colvars:   ( -0.406355 , 0.0130035 , -0.109377 )
+colvars:   ( -0.459327 , 0.0627639 , -0.143192 )
+colvars:   ( -0.445471 , 0.0287905 , -0.142464 )
+colvars:   ( -0.433542 , 0.0881434 , -0.107519 )
+colvars:   ( -0.491424 , -0.0276187 , -0.210367 )
+colvars:   ( -0.527054 , -0.0290611 , -0.246635 )
+colvars:   ( -0.579168 , -0.097365 , -0.325319 )
+colvars:   ( -0.472218 , -0.0604278 , -0.203827 )
+colvars:   ( -0.479277 , -0.0143118 , -0.193039 )
+colvars:   ( -0.414397 , -0.138142 , -0.17598 )
+colvars:   ( -0.353853 , -0.17087 , -0.127979 )
+colvars:   ( -0.300997 , -0.265176 , -0.111534 )
+colvars:   ( -0.310871 , -0.0947888 , -0.0554333 )
+colvars:   ( -0.296851 , -0.075304 , -0.0338356 )
+colvars:   ( -0.290445 , -0.0479556 , -0.0168229 )
+colvars:   ( -0.253607 , 0.0301291 , 0.0503411 )
+colvars:   ( -0.231711 , 0.0576293 , 0.0829371 )
+colvars:   ( -0.299745 , 0.120864 , 0.0392458 )
+colvars:   ( -0.271801 , 0.164513 , 0.0841578 )
+colvars:   ( -0.372391 , 0.150311 , -0.0221541 )
+colvars:   ( -0.423487 , 0.230015 , -0.0424916 )
+colvars:   ( -0.498115 , 0.253642 , -0.108132 )
+colvars:   ( -0.435207 , 0.209366 , -0.0622356 )
+colvars:   ( -0.439892 , 0.272962 , -0.0422984 )
+colvars:   ( -0.439606 , 0.11892 , -0.101676 )
+colvars:   ( -0.446649 , 0.0874676 , -0.120917 )
+colvars:   ( -0.468922 , -0.0100199 , -0.180999 )
+colvars:   ( -0.376653 , 0.0756528 , -0.055343 )
+colvars:   ( -0.379925 , 0.1032 , -0.0479525 )
+colvars:   ( -0.208254 , 0.109681 , 0.126607 )
+colvars:   ( -0.156387 , 0.111609 , 0.179335 )
+colvars:   ( -0.236446 , 0.185251 , 0.127623 )
+colvars:   ( -0.311256 , 0.0329906 , -0.00632615 )
+colvars:   ( -0.241254 , 0.0187193 , 0.0583023 )
+colvars:   ( -0.184781 , -0.0681894 , 0.0812374 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 19.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: colvarmodule::end_of_step(), step = 19.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "group1".
+colvars:   End of step for colvar "group2".
+colvars:   End of step for colvar "fitting_group1".
+colvars: ----------------------------------------------------------------------
+colvars: Step 19, atoms_new_colvar_forces = { ( -4.88191171719184e+00 , -4.41340748118462e-01 , -1.26820824536058e+00 ), ( -4.20530221680057e+00 , -3.73342976770697e-01 , -9.92520433481477e-01 ), ( -4.28165931112879e+00 , -4.01259264608975e-01 , -1.02967036003239e+00 ), ( -5.75705258921491e+00 , -5.69686746119912e-01 , -1.53187762037129e+00 ), (  2.66110051993996e-01 ,  1.24170798212882e-01 ,  3.61501230465698e-01 ), (  5.26316777428457e+00 ,  6.27498310071210e-01 ,  1.85741369607553e+00 ), (  4.44767675245246e+00 ,  5.20001094476915e-01 ,  1.61148885882558e+00 ), ( -4.63322505446268e-02 ,  2.82473186619320e-02 ,  3.67505260898104e-01 ), (  4.42769795664276e+00 ,  5.10130300487824e-01 ,  1.57961461004834e+00 ), (  5.86894508044445e+00 ,  6.52854373367683e-01 ,  1.95109862860026e+00 ), (  1.21315126980281e-02 ,  3.97171205298853e-02 ,  3.10453126119482e-01 ), (  4.96304438557249e-04 ,  3.32027922309193e-02 ,  2.85279954745149e-01 ), (  2.27906777543655e-02 ,  4.80708483874093e-02 ,  3.54109275355419e-01 ), (  4.56597958389400e-02 ,  3.82094250766497e-02 ,  2.07940850769046e-01 ), (  1.67233174273261e-02 ,  2.32622384094650e-02 ,  1.56158425509746e-01 ), (  1.17666638015727e-01 ,  5.92422707318476e-02 ,  1.97285509487435e-01 ), (  1.65929222178092e-01 ,  6.58617567097613e-02 ,  1.25595978990976e-01 ), (  2.49389894292330e-01 ,  9.35610160162401e-02 ,  1.41910759755505e-01 ), (  1.35760111023169e-01 ,  4.81405430433821e-02 ,  5.31585978127963e-02 ), (  1.31100423685580e-01 ,  3.90900854400270e-02 , -1.25262494798617e-02 ), (  1.11738458009229e-01 ,  4.20828261715862e-02 ,  6.49903348382647e-02 ), (  7.44215102507678e-02 ,  2.36027894382352e-02 ,  5.08274108428097e-03 ), (  6.07162010857553e-02 ,  2.33203908347595e-02 ,  3.92290332781103e-02 ), ( -1.64796713521265e-03 , -3.07204273987724e-03 , -2.21187490800692e-02 ), ( -1.59100927771452e-02 , -1.57815680205100e-02 , -9.37564347734113e-02 ), ( -5.11413081282260e-02 , -1.17578540735976e-02 ,  3.50196613746180e-02 ), ( -1.21682005274002e-01 , -3.54668009988348e-02 ,  1.86614180094759e-02 ), ( -1.65110072478926e-01 , -3.95953568229259e-02 ,  9.89476231459412e-02 ), ( -1.08358081653477e-01 , -3.68829912496071e-02 , -2.91289612228090e-02 ), ( -1.46217540157399e-01 , -5.54518984572675e-02 , -8.83555420336157e-02 ), ( -5.24980141277098e-02 , -1.68781488453493e-02 , -5.55696233807787e-03 ), ( -3.03751562906074e-02 , -1.49877474249199e-02 , -4.82922428985002e-02 ), (  2.87528869169160e-02 ,  9.05237715686172e-03 ,  1.38880574068770e-03 ), (  2.67290144676630e-03 , -1.46345448100467e-02 , -1.33459465872841e-01 ), ( -1.56826354748457e-02 , -2.68365573891298e-02 , -1.89789678322153e-01 ), (  5.12424070455644e-02 , -9.82089695742538e-04 , -1.45260050778780e-01 ), (  8.16474062134026e-02 , -6.66934530635710e-04 , -2.23700511610446e-01 ), (  1.45090396667341e-01 ,  2.02462557789115e-02 , -2.12528996987919e-01 ), (  2.00833633686362e-02 , -2.60913869136274e-02 , -2.78828527022585e-01 ), (  2.12077334206092e-02 , -3.40687437189181e-02 , -3.50689961213515e-01 ), ( -3.56748573250362e-02 , -3.95001765829997e-02 , -2.45735608642734e-01 ), ( -9.98716562022168e-02 , -6.44336257370528e-02 , -2.89597625160121e-01 ), ( -1.39579880116700e-01 , -7.08134918227497e-02 , -2.38674087078582e-01 ), ( -1.59639329639736e-01 , -8.55011180542551e-02 , -3.11911686917638e-01 ), ( -1.88626091817599e-01 , -1.02153381409446e-01 , -3.78278020535754e-01 ), ( -2.02985561273833e-01 , -9.95167954380901e-02 , -3.17189040017282e-01 ), ( -2.46829299567918e-01 , -1.16308956872553e-01 , -3.45104849554674e-01 ), ( -1.25511433933694e-01 , -7.63904543746538e-02 , -3.24367407250947e-01 ), ( -1.80306272262975e-01 , -8.54388010075336e-02 , -2.56206956184511e-01 ), ( -2.35874895896961e-01 , -1.04318953534194e-01 , -2.70848650142971e-01 ), ( -2.73038541180380e-01 , -1.06404775091823e-01 , -1.89651456564909e-01 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 19, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 19, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: getnumatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: Executing script function "cv_getnumatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: getnumactiveatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: Executing script function "cv_getnumactiveatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: getnumactiveatomgroups
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: Executing script function "cv_getnumactiveatomgroups"
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 20
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 20, atoms_ids[size = 51] = { 0, 3, 9, 10, 5, 11, 13, 15, 19, 20, 21, 23, 25, 29, 30, 31, 33, 35, 39, 40, 41, 43, 45, 49, 50, 51, 53, 55, 59, 60, 61, 63, 65, 69, 70, 71, 73, 75, 79, 80, 81, 83, 85, 89, 90, 91, 92, 93, 96, 98, 100 }
+colvars: Step 20, atoms_refcount[size = 51] = { 5, 5, 5, 5, 3, 5, 5, 3, 5, 5, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3 }
+colvars: Step 20, atoms_masses[size = 51] = { 14.007, 12.011, 12.011, 15.999, 12.011, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011, 12.011 }
+colvars: Step 20, atoms_charges[size = 51] = { -0.62, -0.1, 0.51, -0.51, -0.27, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, 0.07, -0.27 }
+colvars: Step 20, atoms_positions[size = 51] = { (  8.28395647975654e+00 ,  4.03340897024664e-02 , -7.54692774870218e-01 ), (  6.93309162587977e+00 , -5.51889783293773e-01 , -5.76983005148295e-01 ), (  6.15539697115169e+00 , -3.75946650901275e-01 ,  7.29836106505539e-01 ), (  4.94922690224466e+00 , -1.63317394986167e-01 ,  7.22359271565317e-01 ), (  7.04807620251723e+00 , -2.05133477367044e+00 , -9.33771348201489e-01 ), (  6.86380352982087e+00 , -2.63219177953716e-01 ,  1.90772419892779e+00 ), (  6.17691953526213e+00 , -1.61108143509896e-01 ,  3.19478974379045e+00 ), (  7.08090810208157e+00 , -3.54960206328871e-01 ,  4.31465862512141e+00 ), (  5.32107707515329e+00 ,  1.09515793062643e+00 ,  3.35244522340509e+00 ), (  4.16123115092757e+00 ,  1.02516007382529e+00 ,  3.69345890865362e+00 ), (  5.84329957482954e+00 ,  2.25357789440387e+00 ,  2.99029634178557e+00 ), (  5.23840552251523e+00 ,  3.57837540262567e+00 ,  2.92153540509063e+00 ), (  6.32239936732264e+00 ,  4.50114415879910e+00 ,  2.36555848317626e+00 ), (  3.88183129123417e+00 ,  3.70647217841465e+00 ,  2.04446441001327e+00 ), (  2.79207363733137e+00 ,  4.16083623147590e+00 ,  2.48776387374853e+00 ), (  3.93867988998728e+00 ,  3.23958597178669e+00 ,  7.31263899796578e-01 ), (  2.66248945511966e+00 ,  3.00628499925364e+00 , -1.03690172076150e-01 ), (  3.05302375767742e+00 ,  2.70509817299964e+00 , -1.51512643940498e+00 ), (  1.59784772643429e+00 ,  2.18319085344327e+00 ,  4.45897593419401e-01 ), (  3.79355366684171e-01 ,  2.58121370980211e+00 ,  5.10152926953013e-01 ), (  2.04759040304637e+00 ,  1.07065023631519e+00 ,  1.06972392727901e+00 ), (  1.16906991772277e+00 ,  1.16582953129249e-01 ,  1.69742263801853e+00 ), (  2.04318038776227e+00 , -1.10330455819436e+00 ,  2.01060053168732e+00 ), (  5.62103826058360e-01 ,  6.11785045714727e-01 ,  2.94280518104649e+00 ), ( -6.01999585869718e-01 ,  3.49685207892384e-01 ,  3.16153017132967e+00 ), (  1.31672099166815e+00 ,  1.34576172873528e+00 ,  3.77544239455742e+00 ), (  8.42673560544634e-01 ,  1.97879904158510e+00 ,  5.02542342332618e+00 ), (  2.07961569595841e+00 ,  2.68780631015424e+00 ,  5.68212939555367e+00 ), ( -3.37391048688651e-01 ,  2.91469615243309e+00 ,  4.96799415845159e+00 ), ( -1.13714647010933e+00 ,  3.06246953453401e+00 ,  5.88777409320388e+00 ), ( -5.11797261215062e-01 ,  3.53529000247540e+00 ,  3.84631509860824e+00 ), ( -1.51805034913830e+00 ,  4.53919006914023e+00 ,  3.44426088435633e+00 ), ( -6.99615591667867e-01 ,  5.41439548829936e+00 ,  2.46379124164586e+00 ), ( -2.76022875458268e+00 ,  3.88950075000640e+00 ,  2.89497519604018e+00 ), ( -3.81748968192835e+00 ,  4.50990478569222e+00 ,  2.81462848550707e+00 ), ( -2.62517142845536e+00 ,  2.67328863694572e+00 ,  2.40143232345677e+00 ), ( -3.77269637339072e+00 ,  1.80371844301910e+00 ,  1.99827799817643e+00 ), ( -3.38865951847747e+00 ,  8.86721545958307e-01 ,  8.74097883787267e-01 ), ( -4.32255042169857e+00 ,  1.07000828182024e+00 ,  3.21216994880678e+00 ), ( -5.49997292122287e+00 ,  8.18760985472524e-01 ,  3.32918533840020e+00 ), ( -3.36906334816240e+00 ,  6.91577442715154e-01 ,  4.20412887194558e+00 ), ( -3.70112509965331e+00 ,  4.62063662171233e-02 ,  5.43409253977396e+00 ), ( -2.39039017785424e+00 , -3.17099337302450e-01 ,  6.17010947430015e+00 ), ( -4.46182928271480e+00 ,  9.86809181499275e-01 ,  6.43957436937118e+00 ), ( -5.35888370672653e+00 ,  5.98110042337499e-01 ,  7.21795763445978e+00 ), ( -6.23833250969378e+00 ,  3.60548245793384e+00 ,  6.73364430610127e+00 ), ( -6.96021578799442e+00 ,  4.29774701856807e+00 ,  7.47564328502527e+00 ), ( -6.74140398797900e+00 ,  3.18225753043178e+00 ,  5.50784930308555e+00 ), ( -4.12875245539737e+00 ,  2.24621190954430e+00 ,  6.40966372395121e+00 ), ( -4.80893655605122e+00 ,  3.20662718717156e+00 ,  7.24170225108268e+00 ), ( -4.09508886188165e+00 ,  4.57548964325637e+00 ,  7.28281236262029e+00 ) }
+colvars: Step 20, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 20, atom_groups_ids[size = 0] = 
+colvars: Step 20, atom_groups_refcount[size = 0] = 
+colvars: Step 20, atom_groups_masses[size = 0] = 
+colvars: Step 20, atom_groups_charges[size = 0] = 
+colvars: Step 20, atom_groups_coms[size = 0] = 
+colvars: Step 20, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 20, volmaps_ids[size = 0] = 
+colvars: Step 20, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 20
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   [1/4]: calc_colvars_items_smp(), first = 3, last = 3, cv = fitting_group1, cvc = 0
+colvars:   [2/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = group2, cvc = 0
+colvars:   [3/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = group1, cvc = 0
+colvars:   Calculating colvar "group1", components 0 through 1.
+colvars:   Calculating colvar "group2", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar "fitting_group1", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:     Colvar component no. 1 within colvar "group1" has value (  8.28395647975654e+00 ,  4.03340897024664e-02 , -7.54692774870218e-01 ,  6.93309162587977e+00 , -5.51889783293773e-01 , -5.76983005148295e-01 ,  6.15539697115169e+00 , -3.75946650901275e-01 ,  7.29836106505539e-01 ,  4.94922690224466e+00 , -1.63317394986167e-01 ,  7.22359271565317e-01 ).
+colvars:   Calculating gradients of colvar "group1".
+colvars:     Done calculating gradients of colvar "group1".
+colvars:   Done calculating colvar "group1".
+colvars:   Calculating colvar components.
+colvars:     Colvar component no. 1 within colvar "one" has value ( -3.03604040816661e-01 , -7.30129413476793e-05 ,  9.52798289812123e-01 ).
+colvars:   Calculating gradients of colvar "one".
+colvars:     Calculating fit gradients.
+colvars:     Colvar component no. 1 within colvar "group2" has value (  6.86380352982087e+00 , -2.63219177953716e-01 ,  1.90772419892779e+00 ,  6.17691953526213e+00 , -1.61108143509896e-01 ,  3.19478974379045e+00 ,  5.32107707515329e+00 ,  1.09515793062643e+00 ,  3.35244522340509e+00 ,  4.16123115092757e+00 ,  1.02516007382529e+00 ,  3.69345890865362e+00 ).
+colvars:   Calculating gradients of colvar "group2".
+colvars:     Done calculating gradients of colvar "group2".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Colvar component no. 1 within colvar "fitting_group1" has value (  8.28395647975654e+00 ,  4.03340897024664e-02 , -7.54692774870218e-01 ,  6.93309162587977e+00 , -5.51889783293773e-01 , -5.76983005148295e-01 ,  7.04807620251723e+00 , -2.05133477367044e+00 , -9.33771348201489e-01 ,  6.15539697115169e+00 , -3.75946650901275e-01 ,  7.29836106505539e-01 ,  4.94922690224466e+00 , -1.63317394986167e-01 ,  7.22359271565317e-01 ,  6.86380352982087e+00 , -2.63219177953716e-01 ,  1.90772419892779e+00 ,  6.17691953526213e+00 , -1.61108143509896e-01 ,  3.19478974379045e+00 ,  7.08090810208157e+00 , -3.54960206328871e-01 ,  4.31465862512141e+00 ,  5.32107707515329e+00 ,  1.09515793062643e+00 ,  3.35244522340509e+00 ,  4.16123115092757e+00 ,  1.02516007382529e+00 ,  3.69345890865362e+00 ,  5.84329957482954e+00 ,  2.25357789440387e+00 ,  2.99029634178557e+00 ,  5.23840552251523e+00 ,  3.57837540262567e+00 ,  2.92153540509063e+00 ,  6.32239936732264e+00 ,  4.50114415879910e+00 ,  2.36555848317626e+00 ,  3.88183129123417e+00 ,  3.70647217841465e+00 ,  2.04446441001327e+00 ,  2.79207363733137e+00 ,  4.16083623147590e+00 ,  2.48776387374853e+00 ,  3.93867988998728e+00 ,  3.23958597178669e+00 ,  7.31263899796578e-01 ,  2.66248945511966e+00 ,  3.00628499925364e+00 , -1.03690172076150e-01 ,  3.05302375767742e+00 ,  2.70509817299964e+00 , -1.51512643940498e+00 ,  1.59784772643429e+00 ,  2.18319085344327e+00 ,  4.45897593419401e-01 ,  3.79355366684171e-01 ,  2.58121370980211e+00 ,  5.10152926953013e-01 ,  2.04759040304637e+00 ,  1.07065023631519e+00 ,  1.06972392727901e+00 ,  1.16906991772277e+00 ,  1.16582953129249e-01 ,  1.69742263801853e+00 ,  2.04318038776227e+00 , -1.10330455819436e+00 ,  2.01060053168732e+00 ,  5.62103826058360e-01 ,  6.11785045714727e-01 ,  2.94280518104649e+00 , -6.01999585869718e-01 ,  3.49685207892384e-01 ,  3.16153017132967e+00 ,  1.31672099166815e+00 ,  1.34576172873528e+00 ,  3.77544239455742e+00 ,  8.42673560544634e-01 ,  1.97879904158510e+00 ,  5.02542342332618e+00 ,  2.07961569595841e+00 ,  2.68780631015424e+00 ,  5.68212939555367e+00 , -3.37391048688651e-01 ,  2.91469615243309e+00 ,  4.96799415845159e+00 , -1.13714647010933e+00 ,  3.06246953453401e+00 ,  5.88777409320388e+00 , -5.11797261215062e-01 ,  3.53529000247540e+00 ,  3.84631509860824e+00 , -1.51805034913830e+00 ,  4.53919006914023e+00 ,  3.44426088435633e+00 , -6.99615591667867e-01 ,  5.41439548829936e+00 ,  2.46379124164586e+00 , -2.76022875458268e+00 ,  3.88950075000640e+00 ,  2.89497519604018e+00 , -3.81748968192835e+00 ,  4.50990478569222e+00 ,  2.81462848550707e+00 , -2.62517142845536e+00 ,  2.67328863694572e+00 ,  2.40143232345677e+00 , -3.77269637339072e+00 ,  1.80371844301910e+00 ,  1.99827799817643e+00 , -3.38865951847747e+00 ,  8.86721545958307e-01 ,  8.74097883787267e-01 , -4.32255042169857e+00 ,  1.07000828182024e+00 ,  3.21216994880678e+00 , -5.49997292122287e+00 ,  8.18760985472524e-01 ,  3.32918533840020e+00 , -3.36906334816240e+00 ,  6.91577442715154e-01 ,  4.20412887194558e+00 , -3.70112509965331e+00 ,  4.62063662171233e-02 ,  5.43409253977396e+00 , -2.39039017785424e+00 , -3.17099337302450e-01 ,  6.17010947430015e+00 , -4.46182928271480e+00 ,  9.86809181499275e-01 ,  6.43957436937118e+00 , -5.35888370672653e+00 ,  5.98110042337499e-01 ,  7.21795763445978e+00 , -6.23833250969378e+00 ,  3.60548245793384e+00 ,  6.73364430610127e+00 , -6.96021578799442e+00 ,  4.29774701856807e+00 ,  7.47564328502527e+00 , -6.74140398797900e+00 ,  3.18225753043178e+00 ,  5.50784930308555e+00 , -4.12875245539737e+00 ,  2.24621190954430e+00 ,  6.40966372395121e+00 , -4.80893655605122e+00 ,  3.20662718717156e+00 ,  7.24170225108268e+00 , -4.09508886188165e+00 ,  4.57548964325637e+00 ,  7.28281236262029e+00 ).
+colvars:   Calculating gradients of colvar "fitting_group1".
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating gradients of colvar "fitting_group1".
+colvars:   Done calculating colvar "fitting_group1".
+colvars:   Done calculating colvar "group2".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Calculating fit gradients.
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value ( -3.03604040816661e-01 , -7.30129413476793e-05 ,  9.52798289812123e-01 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "group1"'s properties.
+colvars:   Colvar "group1" has value (  8.28395647975654e+00 ,  4.03340897024664e-02 , -7.54692774870218e-01 ,  6.93309162587977e+00 , -5.51889783293773e-01 , -5.76983005148295e-01 ,  6.15539697115169e+00 , -3.75946650901275e-01 ,  7.29836106505539e-01 ,  4.94922690224466e+00 , -1.63317394986167e-01 ,  7.22359271565317e-01 ).
+colvars:   Done calculating colvar "group1"'s properties.
+colvars:   Calculating colvar "group2"'s properties.
+colvars:   Colvar "group2" has value (  6.86380352982087e+00 , -2.63219177953716e-01 ,  1.90772419892779e+00 ,  6.17691953526213e+00 , -1.61108143509896e-01 ,  3.19478974379045e+00 ,  5.32107707515329e+00 ,  1.09515793062643e+00 ,  3.35244522340509e+00 ,  4.16123115092757e+00 ,  1.02516007382529e+00 ,  3.69345890865362e+00 ).
+colvars:   Done calculating colvar "group2"'s properties.
+colvars:   Calculating colvar "fitting_group1"'s properties.
+colvars:   Colvar "fitting_group1" has value (  8.28395647975654e+00 ,  4.03340897024664e-02 , -7.54692774870218e-01 ,  6.93309162587977e+00 , -5.51889783293773e-01 , -5.76983005148295e-01 ,  7.04807620251723e+00 , -2.05133477367044e+00 , -9.33771348201489e-01 ,  6.15539697115169e+00 , -3.75946650901275e-01 ,  7.29836106505539e-01 ,  4.94922690224466e+00 , -1.63317394986167e-01 ,  7.22359271565317e-01 ,  6.86380352982087e+00 , -2.63219177953716e-01 ,  1.90772419892779e+00 ,  6.17691953526213e+00 , -1.61108143509896e-01 ,  3.19478974379045e+00 ,  7.08090810208157e+00 , -3.54960206328871e-01 ,  4.31465862512141e+00 ,  5.32107707515329e+00 ,  1.09515793062643e+00 ,  3.35244522340509e+00 ,  4.16123115092757e+00 ,  1.02516007382529e+00 ,  3.69345890865362e+00 ,  5.84329957482954e+00 ,  2.25357789440387e+00 ,  2.99029634178557e+00 ,  5.23840552251523e+00 ,  3.57837540262567e+00 ,  2.92153540509063e+00 ,  6.32239936732264e+00 ,  4.50114415879910e+00 ,  2.36555848317626e+00 ,  3.88183129123417e+00 ,  3.70647217841465e+00 ,  2.04446441001327e+00 ,  2.79207363733137e+00 ,  4.16083623147590e+00 ,  2.48776387374853e+00 ,  3.93867988998728e+00 ,  3.23958597178669e+00 ,  7.31263899796578e-01 ,  2.66248945511966e+00 ,  3.00628499925364e+00 , -1.03690172076150e-01 ,  3.05302375767742e+00 ,  2.70509817299964e+00 , -1.51512643940498e+00 ,  1.59784772643429e+00 ,  2.18319085344327e+00 ,  4.45897593419401e-01 ,  3.79355366684171e-01 ,  2.58121370980211e+00 ,  5.10152926953013e-01 ,  2.04759040304637e+00 ,  1.07065023631519e+00 ,  1.06972392727901e+00 ,  1.16906991772277e+00 ,  1.16582953129249e-01 ,  1.69742263801853e+00 ,  2.04318038776227e+00 , -1.10330455819436e+00 ,  2.01060053168732e+00 ,  5.62103826058360e-01 ,  6.11785045714727e-01 ,  2.94280518104649e+00 , -6.01999585869718e-01 ,  3.49685207892384e-01 ,  3.16153017132967e+00 ,  1.31672099166815e+00 ,  1.34576172873528e+00 ,  3.77544239455742e+00 ,  8.42673560544634e-01 ,  1.97879904158510e+00 ,  5.02542342332618e+00 ,  2.07961569595841e+00 ,  2.68780631015424e+00 ,  5.68212939555367e+00 , -3.37391048688651e-01 ,  2.91469615243309e+00 ,  4.96799415845159e+00 , -1.13714647010933e+00 ,  3.06246953453401e+00 ,  5.88777409320388e+00 , -5.11797261215062e-01 ,  3.53529000247540e+00 ,  3.84631509860824e+00 , -1.51805034913830e+00 ,  4.53919006914023e+00 ,  3.44426088435633e+00 , -6.99615591667867e-01 ,  5.41439548829936e+00 ,  2.46379124164586e+00 , -2.76022875458268e+00 ,  3.88950075000640e+00 ,  2.89497519604018e+00 , -3.81748968192835e+00 ,  4.50990478569222e+00 ,  2.81462848550707e+00 , -2.62517142845536e+00 ,  2.67328863694572e+00 ,  2.40143232345677e+00 , -3.77269637339072e+00 ,  1.80371844301910e+00 ,  1.99827799817643e+00 , -3.38865951847747e+00 ,  8.86721545958307e-01 ,  8.74097883787267e-01 , -4.32255042169857e+00 ,  1.07000828182024e+00 ,  3.21216994880678e+00 , -5.49997292122287e+00 ,  8.18760985472524e-01 ,  3.32918533840020e+00 , -3.36906334816240e+00 ,  6.91577442715154e-01 ,  4.20412887194558e+00 , -3.70112509965331e+00 ,  4.62063662171233e-02 ,  5.43409253977396e+00 , -2.39039017785424e+00 , -3.17099337302450e-01 ,  6.17010947430015e+00 , -4.46182928271480e+00 ,  9.86809181499275e-01 ,  6.43957436937118e+00 , -5.35888370672653e+00 ,  5.98110042337499e-01 ,  7.21795763445978e+00 , -6.23833250969378e+00 ,  3.60548245793384e+00 ,  6.73364430610127e+00 , -6.96021578799442e+00 ,  4.29774701856807e+00 ,  7.47564328502527e+00 , -6.74140398797900e+00 ,  3.18225753043178e+00 ,  5.50784930308555e+00 , -4.12875245539737e+00 ,  2.24621190954430e+00 ,  6.40966372395121e+00 , -4.80893655605122e+00 ,  3.20662718717156e+00 ,  7.24170225108268e+00 , -4.09508886188165e+00 ,  4.57548964325637e+00 ,  7.28281236262029e+00 ).
+colvars:   Done calculating colvar "fitting_group1"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( 66.0363 , 6.60363 , 13.2073 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( 66.0363 , 6.60363 , 13.2073 ) to colvar "one".
+colvars: Adding total bias energy: 56.5387
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "group1".
+colvars:   Done updating colvar "group1".
+colvars:   Updating colvar "group2".
+colvars:   Done updating colvar "group2".
+colvars:   Updating colvar "fitting_group1".
+colvars:   Done updating colvar "fitting_group1".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( 66.0363 , 6.60363 , 13.2073 )
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( -5.17524 , -0.560146 , -1.5236 )
+colvars:   ( -4.43777 , -0.480325 , -1.30649 )
+colvars:   ( -4.43777 , -0.480325 , -1.30649 )
+colvars:   ( -5.91123 , -0.639807 , -1.74028 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.939145 , 0.205822 , 0.650791 )
+colvars:   ( 0.813493 , 0.280183 , 0.676344 )
+colvars:   ( 0.79671 , 0.272971 , 0.657011 )
+colvars:   ( 0.695988 , 0.280925 , 0.60896 )
+colvars:   ( 0.683489 , 0.210958 , 0.508858 )
+colvars:   ( 0.605096 , 0.362058 , 0.663721 )
+colvars:   ( 0.492454 , 0.376702 , 0.617613 )
+colvars:   ( 0.411895 , 0.478868 , 0.706292 )
+colvars:   ( 0.40664 , 0.329912 , 0.505603 )
+colvars:   ( 0.370107 , 0.286173 , 0.426316 )
+colvars:   ( 0.375838 , 0.335525 , 0.495129 )
+colvars:   ( 0.30102 , 0.290509 , 0.391871 )
+colvars:   ( 0.272557 , 0.321061 , 0.415847 )
+colvars:   ( 0.366646 , 0.187731 , 0.293691 )
+colvars:   ( 0.304985 , 0.14218 , 0.19738 )
+colvars:   ( 0.495648 , 0.148851 , 0.317164 )
+colvars:   ( 0.571887 , 0.0528434 , 0.234141 )
+colvars:   ( 0.70803 , 0.0308578 , 0.284183 )
+colvars:   ( 0.580911 , 0.0193309 , 0.194928 )
+colvars:   ( 0.564352 , -0.0490553 , 0.0945605 )
+colvars:   ( 0.602884 , 0.069656 , 0.274483 )
+colvars:   ( 0.601296 , 0.052603 , 0.250934 )
+colvars:   ( 0.639709 , 0.120601 , 0.363501 )
+colvars:   ( 0.470661 , 0.05723 , 0.181065 )
+colvars:   ( 0.463505 , -0.0015853 , 0.098867 )
+colvars:   ( 0.363526 , 0.126191 , 0.210227 )
+colvars:   ( 0.232697 , 0.135147 , 0.145989 )
+colvars:   ( 0.136568 , 0.225255 , 0.209612 )
+colvars:   ( 0.203032 , 0.0576775 , 0.0259439 )
+colvars:   ( 0.151284 , 0.019607 , -0.0546754 )
+colvars:   ( 0.238306 , 0.0308947 , 0.0109328 )
+colvars:   ( 0.223552 , -0.0452647 , -0.0986978 )
+colvars:   ( 0.260612 , -0.0486848 , -0.0816732 )
+colvars:   ( 0.30262 , -0.135586 , -0.17253 )
+colvars:   ( 0.256401 , -0.191436 , -0.273522 )
+colvars:   ( 0.423642 , -0.151329 , -0.123003 )
+colvars:   ( 0.505029 , -0.230661 , -0.180906 )
+colvars:   ( 0.642858 , -0.233317 , -0.104237 )
+colvars:   ( 0.455372 , -0.235478 , -0.216188 )
+colvars:   ( 0.461185 , -0.307026 , -0.307735 )
+colvars:   ( 0.404175 , -0.158505 , -0.14385 )
+colvars:   ( 0.347218 , -0.152033 , -0.168403 )
+colvars:   ( 0.329883 , -0.0609799 , -0.0576822 )
+colvars:   ( 0.217684 , -0.161336 , -0.256114 )
+colvars:   ( 0.192064 , -0.205541 , -0.32967 )
+colvars:   ( 0.00617868 , -0.209423 , -0.442974 )
+colvars:   ( -0.0893621 , -0.228177 , -0.523444 )
+colvars:   ( 0.111592 , -0.261789 , -0.451119 )
+colvars:   ( 0.131717 , -0.118651 , -0.249498 )
+colvars:   ( 0.00636188 , -0.12331 , -0.328614 )
+colvars:   ( -0.0871363 , -0.0385503 , -0.270558 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( 5.17524 , 0.560146 , 1.5236 )
+colvars:   ( 4.43777 , 0.480325 , 1.30649 )
+colvars:   ( 4.43777 , 0.480325 , 1.30649 )
+colvars:   ( 5.91123 , 0.639807 , 1.74028 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( -0.647974 , -0.0852573 , -0.388753 )
+colvars:   ( -0.582839 , -0.171838 , -0.35665 )
+colvars:   ( -0.530769 , -0.148883 , -0.295681 )
+colvars:   ( -0.541646 , -0.200563 , -0.326377 )
+colvars:   ( -0.531553 , -0.138947 , -0.29266 )
+colvars:   ( -0.515626 , -0.296838 , -0.337183 )
+colvars:   ( -0.481227 , -0.338999 , -0.318864 )
+colvars:   ( -0.458422 , -0.451281 , -0.339024 )
+colvars:   ( -0.415265 , -0.302019 , -0.238601 )
+colvars:   ( -0.41045 , -0.275508 , -0.22362 )
+colvars:   ( -0.363672 , -0.296189 , -0.184669 )
+colvars:   ( -0.300365 , -0.257621 , -0.106457 )
+colvars:   ( -0.2495 , -0.273312 , -0.0614974 )
+colvars:   ( -0.320837 , -0.149656 , -0.0856129 )
+colvars:   ( -0.288058 , -0.119011 , -0.0410273 )
+colvars:   ( -0.377907 , -0.0896324 , -0.119807 )
+colvars:   ( -0.405907 , 0.0131673 , -0.108485 )
+colvars:   ( -0.458652 , 0.0629527 , -0.142267 )
+colvars:   ( -0.445189 , 0.028964 , -0.141797 )
+colvars:   ( -0.433263 , 0.0883914 , -0.107081 )
+colvars:   ( -0.491292 , -0.0275236 , -0.209633 )
+colvars:   ( -0.527109 , -0.028974 , -0.246079 )
+colvars:   ( -0.579343 , -0.0973742 , -0.324623 )
+colvars:   ( -0.472472 , -0.0603448 , -0.203347 )
+colvars:   ( -0.479594 , -0.0141749 , -0.192798 )
+colvars:   ( -0.414746 , -0.138121 , -0.175297 )
+colvars:   ( -0.354373 , -0.170853 , -0.127338 )
+colvars:   ( -0.301597 , -0.265244 , -0.110611 )
+colvars:   ( -0.311285 , -0.09467 , -0.0549772 )
+colvars:   ( -0.297384 , -0.0751509 , -0.0335708 )
+colvars:   ( -0.290629 , -0.0477842 , -0.0163181 )
+colvars:   ( -0.253661 , 0.0304013 , 0.050676 )
+colvars:   ( -0.23152 , 0.0579314 , 0.0834089 )
+colvars:   ( -0.299747 , 0.121221 , 0.039285 )
+colvars:   ( -0.271833 , 0.164934 , 0.084002 )
+colvars:   ( -0.37232 , 0.150668 , -0.022156 )
+colvars:   ( -0.42338 , 0.230441 , -0.0427631 )
+colvars:   ( -0.497883 , 0.254059 , -0.108372 )
+colvars:   ( -0.435341 , 0.209775 , -0.062665 )
+colvars:   ( -0.440031 , 0.273443 , -0.0429754 )
+colvars:   ( -0.439945 , 0.119231 , -0.101963 )
+colvars:   ( -0.447231 , 0.0877498 , -0.121324 )
+colvars:   ( -0.469676 , -0.00985306 , -0.181203 )
+colvars:   ( -0.377354 , 0.0759564 , -0.0558201 )
+colvars:   ( -0.380737 , 0.103539 , -0.0486444 )
+colvars:   ( -0.208877 , 0.110092 , 0.126079 )
+colvars:   ( -0.157097 , 0.112049 , 0.178715 )
+colvars:   ( -0.23683 , 0.185727 , 0.127043 )
+colvars:   ( -0.311938 , 0.0332713 , -0.00662132 )
+colvars:   ( -0.242039 , 0.0190178 , 0.0579609 )
+colvars:   ( -0.185619 , -0.0679661 , 0.0811767 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 20.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
+colvars: Saving collective variables state to "test.tmp.colvars.state".
+colvars: Using colvarproxy_namd::output_stream()
+colvars:   Writing formatted state for bias "harmonic1"
+colvars: colvarmodule::end_of_step(), step = 20.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "group1".
+colvars:   End of step for colvar "group2".
+colvars:   End of step for colvar "fitting_group1".
+colvars: ----------------------------------------------------------------------
+colvars: Step 20, atoms_new_colvar_forces = { ( -4.88406726017846e+00 , -4.39582030019637e-01 , -1.26156546289831e+00 ), ( -4.20711207586693e+00 , -3.71980090924366e-01 , -9.86796367004215e-01 ), ( -4.28342445948863e+00 , -3.99963693514908e-01 , -1.02390709400074e+00 ), ( -5.75929727923110e+00 , -5.67796041518724e-01 , -1.52408480248038e+00 ), (  2.65941268390902e-01 ,  1.24088041235363e-01 ,  3.61330101161847e-01 ), (  5.26470856148017e+00 ,  6.25365994053560e-01 ,  1.85014148432867e+00 ), (  4.44899395969789e+00 ,  5.18028786716414e-01 ,  1.60523898998076e+00 ), ( -4.65272910606424e-02 ,  2.75874394655633e-02 ,  3.67268098303653e-01 ), (  4.42914052995064e+00 ,  5.08218685700347e-01 ,  1.57349215273307e+00 ), (  5.87089063969169e+00 ,  6.50472344458009e-01 ,  1.94297816123059e+00 ), (  1.21655890342579e-02 ,  3.93361229409889e-02 ,  3.10460529518665e-01 ), (  6.54352727631202e-04 ,  3.28877838588784e-02 ,  2.85413778669853e-01 ), (  2.30575218111934e-02 ,  4.77496012635013e-02 ,  3.54349709040753e-01 ), (  4.58084561993378e-02 ,  3.80749776841854e-02 ,  2.08077917584342e-01 ), (  1.69271357430614e-02 ,  2.31692671284452e-02 ,  1.56352523085799e-01 ), (  1.17740497737709e-01 ,  5.92187670987907e-02 ,  1.97356769209817e-01 ), (  1.65979650547149e-01 ,  6.60107587124940e-02 ,  1.25656124587784e-01 ), (  2.49378084035319e-01 ,  9.38105312411004e-02 ,  1.41916759655613e-01 ), (  1.35721171926268e-01 ,  4.82948683031030e-02 ,  5.31311614239589e-02 ), (  1.31089117563867e-01 ,  3.93361615661934e-02 , -1.25202269468064e-02 ), (  1.11591946272047e-01 ,  4.21324308431365e-02 ,  6.48498773882783e-02 ), (  7.41875459869102e-02 ,  2.36289347234540e-02 ,  4.85459631934207e-03 ), (  6.03658790245055e-02 ,  2.32264957257031e-02 ,  3.88781977774767e-02 ), ( -1.81078736534573e-03 , -3.11478153248525e-03 , -2.22818060419844e-02 ), ( -1.60885473686671e-02 , -1.57601748864797e-02 , -9.39304968271742e-02 ), ( -5.12199048641456e-02 , -1.19297840935810e-02 ,  3.49304717831433e-02 ), ( -1.21675813902335e-01 , -3.57064899870657e-02 ,  1.86508224653453e-02 ), ( -1.65028468419942e-01 , -3.99882775272279e-02 ,  9.90005933951236e-02 ), ( -1.08252979508245e-01 , -3.69924344963437e-02 , -2.90333247285238e-02 ), ( -1.46099690198963e-01 , -5.55439012742997e-02 , -8.82462486637547e-02 ), ( -5.23225535297807e-02 , -1.68894940154288e-02 , -5.38529268697861e-03 ), ( -3.01087883421307e-02 , -1.48633476968855e-02 , -4.80218171751865e-02 ), (  2.90920024039188e-02 ,  9.24664271438187e-03 ,  1.73568422449372e-03 ), (  2.87212446123969e-03 , -1.43653564917826e-02 , -1.33245075124415e-01 ), ( -1.54318476939863e-02 , -2.65024240836628e-02 , -1.89520159508813e-01 ), (  5.13226740441255e-02 , -6.61117676194450e-04 , -1.45158995615856e-01 ), (  8.16483892005009e-02 , -2.20115925109621e-04 , -2.23668733880816e-01 ), (  1.44974583626733e-01 ,  2.07414644297433e-02 , -2.12608633585807e-01 ), (  2.00313536000674e-02 , -2.57030285264907e-02 , -2.78852997194507e-01 ), (  2.11535019058627e-02 , -3.35827543487625e-02 , -3.50709917556565e-01 ), ( -3.57699416572513e-02 , -3.92742347993370e-02 , -2.45813691592460e-01 ), ( -1.00012769612954e-01 , -6.42830113991747e-02 , -2.89726269929375e-01 ), ( -1.39792965314805e-01 , -7.08329385419267e-02 , -2.38885255145827e-01 ), ( -1.59669948187276e-01 , -8.53800481419532e-02 , -3.11933814118016e-01 ), ( -1.88673377030574e-01 , -1.02001994075380e-01 , -3.78314516895504e-01 ), ( -2.02698784283931e-01 , -9.93305031383851e-02 , -3.16894644449761e-01 ), ( -2.46459346918119e-01 , -1.16127914776370e-01 , -3.44729104647447e-01 ), ( -1.25237872776220e-01 , -7.60618339454901e-02 , -3.24076090847715e-01 ), ( -1.80221106740230e-01 , -8.53800525072640e-02 , -2.56119533999097e-01 ), ( -2.35677590614575e-01 , -1.04291860665546e-01 , -2.70653229134327e-01 ), ( -2.72755086907763e-01 , -1.06516369333094e-01 , -1.89380901188017e-01 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 20, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 20, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Saving collective variables state to "test.colvars.state".
+colvars: Using colvarproxy_namd::output_stream()
+colvars:   Writing formatted state for bias "harmonic1"
diff --git a/namd/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed-fit-forces/AutoDiff/test.colvars.state.stripped b/namd/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed-fit-forces/AutoDiff/test.colvars.state.stripped
new file mode 100644
index 000000000..37633c6e6
--- /dev/null
+++ b/namd/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed-fit-forces/AutoDiff/test.colvars.state.stripped
@@ -0,0 +1,32 @@
+configuration {
+  step           20
+  dt 1.000000e+00
+}
+
+colvar {
+  name one
+  x (     -0.30360404081666 ,  -7.3012941347679e-05 ,      0.95279828981212 )
+}
+
+colvar {
+  name group1
+  x (       8.2839564797565 ,     0.040334089702466 ,     -0.75469277487022 ,       6.9330916258798 ,     -0.55188978329377 ,      -0.5769830051483 ,       6.1553969711517 ,     -0.37594665090128 ,      0.72983610650554 ,       4.9492269022447 ,     -0.16331739498617 ,      0.72235927156532 )
+}
+
+colvar {
+  name group2
+  x (       6.8638035298209 ,     -0.26321917795372 ,       1.9077241989278 ,       6.1769195352621 ,      -0.1611081435099 ,       3.1947897437904 ,       5.3210770751533 ,       1.0951579306264 ,       3.3524452234051 ,       4.1612311509276 ,       1.0251600738253 ,       3.6934589086536 )
+}
+
+colvar {
+  name fitting_group1
+  x (       8.2839564797565 ,     0.040334089702466 ,     -0.75469277487022 ,       6.9330916258798 ,     -0.55188978329377 ,      -0.5769830051483 ,       7.0480762025172 ,      -2.0513347736704 ,     -0.93377134820149 ,       6.1553969711517 ,     -0.37594665090128 ,      0.72983610650554 ,       4.9492269022447 ,     -0.16331739498617 ,      0.72235927156532 ,       6.8638035298209 ,     -0.26321917795372 ,       1.9077241989278 ,       6.1769195352621 ,      -0.1611081435099 ,       3.1947897437904 ,       7.0809081020816 ,     -0.35496020632887 ,       4.3146586251214 ,       5.3210770751533 ,       1.0951579306264 ,       3.3524452234051 ,       4.1612311509276 ,       1.0251600738253 ,       3.6934589086536 ,       5.8432995748295 ,       2.2535778944039 ,       2.9902963417856 ,       5.2384055225152 ,       3.5783754026257 ,       2.9215354050906 ,       6.3223993673226 ,       4.5011441587991 ,       2.3655584831763 ,       3.8818312912342 ,       3.7064721784147 ,       2.0444644100133 ,       2.7920736373314 ,       4.1608362314759 ,       2.4877638737485 ,       3.9386798899873 ,       3.2395859717867 ,      0.73126389979658 ,       2.6624894551197 ,       3.0062849992536 ,     -0.10369017207615 ,       3.0530237576774 ,       2.7050981729996 ,       -1.515126439405 ,       1.5978477264343 ,       2.1831908534433 ,       0.4458975934194 ,      0.37935536668417 ,       2.5812137098021 ,      0.51015292695301 ,       2.0475904030464 ,       1.0706502363152 ,        1.069723927279 ,       1.1690699177228 ,      0.11658295312925 ,       1.6974226380185 ,       2.0431803877623 ,      -1.1033045581944 ,       2.0106005316873 ,      0.56210382605836 ,      0.61178504571473 ,       2.9428051810465 ,     -0.60199958586972 ,      0.34968520789238 ,       3.1615301713297 ,       1.3167209916681 ,       1.3457617287353 ,       3.7754423945574 ,      0.84267356054463 ,       1.9787990415851 ,       5.0254234233262 ,       2.0796156959584 ,       2.6878063101542 ,       5.6821293955537 ,     -0.33739104868865 ,       2.9146961524331 ,       4.9679941584516 ,      -1.1371464701093 ,        3.062469534534 ,       5.8877740932039 ,     -0.51179726121506 ,       3.5352900024754 ,       3.8463150986082 ,      -1.5180503491383 ,       4.5391900691402 ,       3.4442608843563 ,     -0.69961559166787 ,       5.4143954882994 ,       2.4637912416459 ,      -2.7602287545827 ,       3.8895007500064 ,       2.8949751960402 ,      -3.8174896819283 ,       4.5099047856922 ,       2.8146284855071 ,      -2.6251714284554 ,       2.6732886369457 ,       2.4014323234568 ,      -3.7726963733907 ,       1.8037184430191 ,       1.9982779981764 ,      -3.3886595184775 ,      0.88672154595831 ,      0.87409788378727 ,      -4.3225504216986 ,       1.0700082818202 ,       3.2121699488068 ,      -5.4999729212229 ,      0.81876098547252 ,       3.3291853384002 ,      -3.3690633481624 ,      0.69157744271515 ,       4.2041288719456 ,      -3.7011250996533 ,     0.046206366217123 ,        5.434092539774 ,      -2.3903901778542 ,     -0.31709933730245 ,       6.1701094743001 ,      -4.4618292827148 ,      0.98680918149928 ,       6.4395743693712 ,      -5.3588837067265 ,       0.5981100423375 ,       7.2179576344598 ,      -6.2383325096938 ,       3.6054824579338 ,       6.7336443061013 ,      -6.9602157879944 ,       4.2977470185681 ,       7.4756432850253 ,       -6.741403987979 ,       3.1822575304318 ,       5.5078493030856 ,      -4.1287524553974 ,       2.2462119095443 ,       6.4096637239512 ,      -4.8089365560512 ,       3.2066271871716 ,       7.2417022510827 ,      -4.0950888618816 ,       4.5754896432564 ,       7.2828123626203 )
+}
+
+restraint {
+  configuration {
+    step 20
+    name harmonic1
+  }
+}
+
diff --git a/namd/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed-fit-forces/AutoDiff/test.colvars.traj b/namd/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed-fit-forces/AutoDiff/test.colvars.traj
new file mode 100644
index 000000000..0269cb435
--- /dev/null
+++ b/namd/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed-fit-forces/AutoDiff/test.colvars.traj
@@ -0,0 +1,22 @@
+# step         one                                                                       fa_one                                                                     group1                                                                                                                                                                                                                                                                                             group2                                                                                                                                                                                                                                                                                             fitting_group1                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                             E_harmonic1          
+           0   ( -3.39806527406457e-01 ,  7.75672148823430e-03 ,  9.40463373664131e-01 ) (  6.78285239239432e+01 ,  6.78285239239432e+00 ,  1.35657047847886e+01 )  (  8.42800577274180e+00 ,  4.20078975080390e-02 , -7.44030813065838e-01 ,  7.00603893758568e+00 , -4.77027509506929e-01 , -6.85943612353956e-01 ,  6.23200000000000e+00 , -2.52000000000000e-01 ,  6.17000000000000e-01 ,  5.03400000000000e+00 , -2.07000000000000e-01 ,  6.33000000000000e-01 )  (  6.91001275925403e+00 , -2.66002475871675e-01 ,  1.77300130998501e+00 ,  6.18497319580413e+00 , -1.33026455636757e-01 ,  3.03899989543227e+00 ,  5.30000000000000e+00 ,  1.14700000000000e+00 ,  3.25300000000000e+00 ,  4.09600000000000e+00 ,  1.08200000000000e+00 ,  3.60000000000000e+00 )  (  8.42800577274180e+00 ,  4.20078975080390e-02 , -7.44030813065838e-01 ,  7.00603893758568e+00 , -4.77027509506929e-01 , -6.85943612353956e-01 ,  7.03995610666207e+00 , -2.00300543189696e+00 , -1.04193958373184e+00 ,  6.23200000000000e+00 , -2.52000000000000e-01 ,  6.17000000000000e-01 ,  5.03400000000000e+00 , -2.07000000000000e-01 ,  6.33000000000000e-01 ,  6.91001275925403e+00 , -2.66002475871675e-01 ,  1.77300130998501e+00 ,  6.18497319580413e+00 , -1.33026455636757e-01 ,  3.03899989543227e+00 ,  7.20098993928912e+00 , -3.16951366942949e-01 ,  4.30201369345002e+00 ,  5.30000000000000e+00 ,  1.14700000000000e+00 ,  3.25300000000000e+00 ,  4.09600000000000e+00 ,  1.08200000000000e+00 ,  3.60000000000000e+00 ,  5.87400947185545e+00 ,  2.34899962073679e+00 ,  2.93599795781351e+00 ,  5.23499049803933e+00 ,  3.60400329104367e+00 ,  2.87702476943395e+00 ,  6.31703080792449e+00 ,  4.65098893716123e+00 ,  2.47704670452048e+00 ,  3.91100000000000e+00 ,  3.67600000000000e+00 ,  2.03500000000000e+00 ,  2.93600000000000e+00 ,  4.12100000000000e+00 ,  2.58400000000000e+00 ,  3.81797897004672e+00 ,  3.24301039349424e+00 ,  7.83013174091403e-01 ,  2.65497580340953e+00 ,  3.21405894953658e+00 , -5.49930612718508e-02 ,  3.04500477204551e+00 ,  2.74098548721449e+00 , -1.55998622716211e+00 ,  1.65600000000000e+00 ,  2.18100000000000e+00 ,  5.54000000000000e-01 ,  4.23000000000000e-01 ,  2.41200000000000e+00 ,  5.81000000000000e-01 ,  2.00097515551602e+00 ,  9.82010067699391e-01 ,  1.06700297700788e+00 ,  1.11002766304188e+00 ,  2.00120148972546e-02 ,  1.68902446146746e+00 ,  2.01697997628800e+00 , -1.21900133911666e+00 ,  2.02197084030096e+00 ,  4.90000000000000e-01 ,  5.65000000000000e-01 ,  3.01300000000000e+00 , -6.93000000000000e-01 ,  4.01000000000000e-01 ,  3.20700000000000e+00 ,  1.25802926297224e+00 ,  1.29900303953480e+00 ,  3.82599576849078e+00 ,  7.95996417270253e-01 ,  1.86998840091244e+00 ,  5.09001061383688e+00 ,  2.07499799500588e+00 ,  2.57305516052311e+00 ,  5.62095663795779e+00 , -3.45000000000000e-01 ,  2.92000000000000e+00 ,  4.99000000000000e+00 , -1.18700000000000e+00 ,  3.00900000000000e+00 ,  5.89400000000000e+00 , -3.76990681241235e-01 ,  3.70699751602622e+00 ,  3.88398801212656e+00 , -1.44499986122152e+00 ,  4.62799966287603e+00 ,  3.52899942080582e+00 , -7.80011451255797e-01 ,  5.37397741217150e+00 ,  2.40196060783149e+00 , -2.70000000000000e+00 ,  3.89900000000000e+00 ,  2.95400000000000e+00 , -3.84700000000000e+00 ,  4.39200000000000e+00 ,  2.88300000000000e+00 , -2.54397387917553e+00 ,  2.62898608950176e+00 ,  2.51399134457887e+00 , -3.74298744047542e+00 ,  1.86798794555014e+00 ,  2.08600523594121e+00 , -3.40099075517477e+00 ,  7.84978066500381e-01 ,  1.02698122542909e+00 , -4.35600000000000e+00 ,  1.13000000000000e+00 ,  3.21400000000000e+00 , -5.52800000000000e+00 ,  9.60000000000000e-01 ,  3.35400000000000e+00 , -3.49404539245506e+00 ,  6.32987892129414e-01 ,  4.18601013009093e+00 , -3.74097343983803e+00 ,  9.90409488016784e-02 ,  5.46300171939720e+00 , -2.46600201936297e+00 , -4.49044526334245e-01 ,  6.11800127257463e+00 , -4.45300000000000e+00 ,  1.02900000000000e+00 ,  6.42300000000000e+00 , -5.33000000000000e+00 ,  5.83000000000000e-01 ,  7.17200000000000e+00 , -6.28800000000000e+00 ,  3.55300000000000e+00 ,  6.68800000000000e+00 , -6.94100000000000e+00 ,  4.32300000000000e+00 ,  7.42000000000000e+00 , -6.77997933677039e+00 ,  3.20500922354056e+00 ,  5.49202066742435e+00 , -4.07700722498099e+00 ,  2.28599541101650e+00 ,  6.46500631785635e+00 , -4.90700712078004e+00 ,  3.24699297811969e+00 ,  7.21803418633749e+00 , -4.04901756201105e+00 ,  4.48202805957957e+00 ,  7.26299741869277e+00 )   5.90741150968082e+01
+           1   ( -3.39355617493064e-01 ,  6.97292683121385e-03 ,  9.40632310293086e-01 ) (  6.78086594552381e+01 ,  6.78086594552381e+00 ,  1.35617318910476e+01 )  (  8.42020303490900e+00 ,  4.21984069360959e-02 , -7.45621958662384e-01 ,  7.00355608592927e+00 , -4.79961958151159e-01 , -6.79277613780946e-01 ,  6.23767243690126e+00 , -2.51247664976774e-01 ,  6.26721383509191e-01 ,  5.02836169011813e+00 , -2.08046144316483e-01 ,  6.39278154297242e-01 )  (  6.90866341721336e+00 , -2.67401315526429e-01 ,  1.77894611421926e+00 ,  6.18213190571957e+00 , -1.31162429050258e-01 ,  3.03990730230419e+00 ,  5.30277713134754e+00 ,  1.14009103853889e+00 ,  3.26020667822888e+00 ,  4.09169403081403e+00 ,  1.07931946025693e+00 ,  3.60442085174786e+00 )  (  8.42020303490900e+00 ,  4.21984069360959e-02 , -7.45621958662384e-01 ,  7.00355608592927e+00 , -4.79961958151159e-01 , -6.79277613780946e-01 ,  7.03907223754463e+00 , -2.00682939080258e+00 , -1.03762081772998e+00 ,  6.23767243690126e+00 , -2.51247664976774e-01 ,  6.26721383509191e-01 ,  5.02836169011813e+00 , -2.08046144316483e-01 ,  6.39278154297242e-01 ,  6.90866341721336e+00 , -2.67401315526429e-01 ,  1.77894611421926e+00 ,  6.18213190571957e+00 , -1.31162429050258e-01 ,  3.03990730230419e+00 ,  7.19806646042565e+00 , -3.16977085957312e-01 ,  4.30310573442264e+00 ,  5.30277713134754e+00 ,  1.14009103853889e+00 ,  3.26020667822888e+00 ,  4.09169403081403e+00 ,  1.07931946025693e+00 ,  3.60442085174786e+00 ,  5.87383600352927e+00 ,  2.34423028519429e+00 ,  2.94316695743598e+00 ,  5.23330841320636e+00 ,  3.60157586558440e+00 ,  2.87824114047597e+00 ,  6.32195902365124e+00 ,  4.64361834811927e+00 ,  2.47418873628834e+00 ,  3.90567268252602e+00 ,  3.68544884197466e+00 ,  2.03017241936737e+00 ,  2.93268292003271e+00 ,  4.11879117672839e+00 ,  2.57740419512650e+00 ,  3.81729640659816e+00 ,  3.24363113269698e+00 ,  7.83854480662681e-01 ,  2.65736315754659e+00 ,  3.20810259530773e+00 , -6.18610499897525e-02 ,  3.04748253961770e+00 ,  2.73697181600532e+00 , -1.57072847317123e+00 ,  1.65396548416683e+00 ,  2.17247889412925e+00 ,  5.62166342903270e-01 ,  4.23522938188373e-01 ,  2.41894535575529e+00 ,  5.75950497753486e-01 ,  1.99311759970864e+00 ,  9.90200255894917e-01 ,  1.06367253825329e+00 ,  1.11563876641110e+00 ,  1.72486259471821e-02 ,  1.68771528424288e+00 ,  2.01680440836458e+00 , -1.21223505194812e+00 ,  2.02283232615496e+00 ,  4.93808100265990e-01 ,  5.72993723252768e-01 ,  3.01393252624362e+00 , -6.88662698730657e-01 ,  3.95917840203135e-01 ,  3.20168907388110e+00 ,  1.26635417611879e+00 ,  1.30187283605317e+00 ,  3.82424717202003e+00 ,  8.02055834821374e-01 ,  1.87550270986128e+00 ,  5.08797243977945e+00 ,  2.07403799566278e+00 ,  2.57688568440885e+00 ,  5.62065013454311e+00 , -3.48560352797116e-01 ,  2.92052150124506e+00 ,  4.98852920872505e+00 , -1.18494615851311e+00 ,  3.01232055610406e+00 ,  5.89678755591211e+00 , -3.82031918238650e-01 ,  3.70595277200685e+00 ,  3.87941563994321e+00 , -1.45082115186687e+00 ,  4.62175502345249e+00 ,  3.53071327033099e+00 , -7.75724366525815e-01 ,  5.37503395323720e+00 ,  2.40305640303963e+00 , -2.70209506606141e+00 ,  3.89870943264086e+00 ,  2.94981369790254e+00 , -3.85031568262129e+00 ,  4.39752347927427e+00 ,  2.87664281947560e+00 , -2.54961280488281e+00 ,  2.62499766456799e+00 ,  2.51165327325743e+00 , -3.73779767197526e+00 ,  1.87724750035443e+00 ,  2.08367023958821e+00 , -3.40254375149229e+00 ,  7.87407342268081e-01 ,  1.02115002063011e+00 , -4.34988391190048e+00 ,  1.12609473436594e+00 ,  3.21266554638434e+00 , -5.52818382437095e+00 ,  9.52475200207846e-01 ,  3.35258462236387e+00 , -3.48967725995040e+00 ,  6.30398518804684e-01 ,  4.18272105949592e+00 , -3.74839325777039e+00 ,  1.02522482050505e-01 ,  5.46548318451194e+00 , -2.45559663530938e+00 , -4.43402918780902e-01 ,  6.12151729171110e+00 , -4.45577168758924e+00 ,  1.02426396186823e+00 ,  6.42056223292720e+00 , -5.32862106310225e+00 ,  5.86032608861608e-01 ,  7.17433844471589e+00 , -6.29033034988321e+00 ,  3.54932209171370e+00 ,  6.69033955942084e+00 , -6.93486374837418e+00 ,  4.31932161889822e+00 ,  7.41926514792909e+00 , -6.77302671646158e+00 ,  3.20630969504711e+00 ,  5.49497848134986e+00 , -4.07615699975561e+00 ,  2.28779013613902e+00 ,  6.46796959170672e+00 , -4.91096654810336e+00 ,  3.24745826093006e+00 ,  7.21735228072137e+00 , -4.05359797432833e+00 ,  4.48287924773665e+00 ,  7.26229835759540e+00 )   5.90465591981215e+01
+           2   ( -3.38665979440331e-01 ,  6.30649599530219e-03 ,  9.40885531017447e-01 ) (  6.77757577292584e+01 ,  6.77757577292585e+00 ,  1.35551515458517e+01 )  (  8.41227992013219e+00 ,  4.24296095854182e-02 , -7.47576039175839e-01 ,  7.00087276435700e+00 , -4.83666411671671e-01 , -6.72810126955104e-01 ,  6.24365298395912e+00 , -2.51599818330505e-01 ,  6.35896385968118e-01 ,  5.02196942434676e+00 , -2.08650124708023e-01 ,  6.45320367305775e-01 )  (  6.90730405468658e+00 , -2.68406076628325e-01 ,  1.78554030655546e+00 ,  6.17987000003956e+00 , -1.29065346014296e-01 ,  3.04265160592337e+00 ,  5.30494001847566e+00 ,  1.13376473110554e+00 ,  3.26705973154811e+00 ,  4.08869234207102e+00 ,  1.07659501955135e+00 ,  3.60872276359474e+00 )  (  8.41227992013219e+00 ,  4.24296095854182e-02 , -7.47576039175839e-01 ,  7.00087276435700e+00 , -4.83666411671671e-01 , -6.72810126955104e-01 ,  7.03875551839640e+00 , -2.01024025165437e+00 , -1.03297589247868e+00 ,  6.24365298395912e+00 , -2.51599818330505e-01 ,  6.35896385968118e-01 ,  5.02196942434676e+00 , -2.08650124708023e-01 ,  6.45320367305775e-01 ,  6.90730405468658e+00 , -2.68406076628325e-01 ,  1.78554030655546e+00 ,  6.17987000003956e+00 , -1.29065346014296e-01 ,  3.04265160592337e+00 ,  7.19403094938619e+00 , -3.17368076603133e-01 ,  4.30321050023964e+00 ,  5.30494001847566e+00 ,  1.13376473110554e+00 ,  3.26705973154811e+00 ,  4.08869234207102e+00 ,  1.07659501955135e+00 ,  3.60872276359474e+00 ,  5.87394225687174e+00 ,  2.33800769487248e+00 ,  2.95025984749482e+00 ,  5.23075713697808e+00 ,  3.59958457214155e+00 ,  2.87916109872632e+00 ,  6.32630924917659e+00 ,  4.63549159888322e+00 ,  2.47116623313691e+00 ,  3.90153104354634e+00 ,  3.69481392219336e+00 ,  2.02631942741481e+00 ,  2.92849874345353e+00 ,  4.11702547093943e+00 ,  2.57104401947607e+00 ,  3.81753100629896e+00 ,  3.24384600622391e+00 ,  7.83692227051668e-01 ,  2.66012783014539e+00 ,  3.20111607321956e+00 , -6.85997060770361e-02 ,  3.04893204122928e+00 ,  2.73309527666146e+00 , -1.57997320681501e+00 ,  1.64934034739335e+00 ,  2.16482459909592e+00 ,  5.69612967517946e-01 ,  4.24922530643620e-01 ,  2.42605388958177e+00 ,  5.70944302575278e-01 ,  1.98623200571213e+00 ,  9.97646157021839e-01 ,  1.06028428925596e+00 ,  1.12204264907651e+00 ,  1.47143645460771e-02 ,  1.68718093608555e+00 ,  2.01639837322967e+00 , -1.20568281198686e+00 ,  2.02326720420533e+00 ,  4.98103216334056e-01 ,  5.80679809398376e-01 ,  3.01308835064376e+00 , -6.84829735061026e-01 ,  3.90833014408853e-01 ,  3.19685907790461e+00 ,  1.27431993992135e+00 ,  1.30473010211987e+00 ,  3.82336714821545e+00 ,  8.08600751270380e-01 ,  1.88137193204971e+00 ,  5.08538334416430e+00 ,  2.07182033199839e+00 ,  2.58031779371270e+00 ,  5.62057469557046e+00 , -3.51857196195411e-01 ,  2.92077044604945e+00 ,  4.98737377407843e+00 , -1.18280243435512e+00 ,  3.01570859553755e+00 ,  5.89917024566929e+00 , -3.87794524035796e-01 ,  3.70427740475066e+00 ,  3.87474106468534e+00 , -1.45631659311092e+00 ,  4.61459312113414e+00 ,  3.53258748757127e+00 , -7.71525128042554e-01 ,  5.37658887799748e+00 ,  2.40420582867879e+00 , -2.70490428589622e+00 ,  3.89833430415539e+00 ,  2.94596647609308e+00 , -3.85265660442606e+00 ,  4.40316710638716e+00 ,  2.87069731043829e+00 , -2.55585188833545e+00 ,  2.62089196733170e+00 ,  2.50849763245218e+00 , -3.73243849554280e+00 ,  1.88635394790118e+00 ,  2.08117836350766e+00 , -3.40440071450160e+00 ,  7.90661562036665e-01 ,  1.01489640110740e+00 , -4.34244212012249e+00 ,  1.12117982289474e+00 ,  3.21348229313481e+00 , -5.52935789612539e+00 ,  9.45030885109751e-01 ,  3.35102540103283e+00 , -3.48508756370938e+00 ,  6.29272994238064e-01 ,  4.17781951543363e+00 , -3.75586862376688e+00 ,  1.04520414973514e-01 ,  5.46864407236529e+00 , -2.44525530896877e+00 , -4.36565885647881e-01 ,  6.12524526296224e+00 , -4.45857858178953e+00 ,  1.01874210402695e+00 ,  6.41862089191568e+00 , -5.32722382061257e+00 ,  5.89222135203817e-01 ,  7.17650607594958e+00 , -6.29286070068146e+00 ,  3.54731394746929e+00 ,  6.69277654767522e+00 , -6.92914021657276e+00 ,  4.31545509454118e+00 ,  7.41850395505831e+00 , -6.76638550864120e+00 ,  3.20728475580864e+00 ,  5.49812607601866e+00 , -4.07643555217667e+00 ,  2.29036116971940e+00 ,  6.47113605156518e+00 , -4.91331270399169e+00 ,  3.24680915830551e+00 ,  7.21653797742536e+00 , -4.05853070415384e+00 ,  4.48539472961622e+00 ,  7.26244219143046e+00 )   5.90008917170149e+01
+           3   ( -3.37727237769795e-01 ,  5.76269013801485e-03 ,  9.41226383114476e-01 ) (  6.77293020124180e+01 ,  6.77293020124180e+00 ,  1.35458604024836e+01 )  (  8.40427540879187e+00 ,  4.26955339190803e-02 , -7.49809617218978e-01 ,  6.99822903944800e+00 , -4.88105295326062e-01 , -6.66635933770367e-01 ,  6.24911302176878e+00 , -2.53053896745395e-01 ,  6.44388904905101e-01 ,  5.01522823474419e+00 , -2.08807296451475e-01 ,  6.51152357911502e-01 )  (  6.90604151213354e+00 , -2.69075122022935e-01 ,  1.79261520445473e+00 ,  6.17825106062569e+00 , -1.26836068277437e-01 ,  3.04744941545049e+00 ,  5.30622602793432e+00 ,  1.12822247822679e+00 ,  3.27357027281935e+00 ,  4.08713564709557e+00 ,  1.07381061693489e+00 ,  3.61288828153524e+00 )  (  8.40427540879187e+00 ,  4.26955339190803e-02 , -7.49809617218978e-01 ,  6.99822903944800e+00 , -4.88105295326062e-01 , -6.66635933770367e-01 ,  7.03895648245530e+00 , -2.01326311992394e+00 , -1.02797838719508e+00 ,  6.24911302176878e+00 , -2.53053896745395e-01 ,  6.44388904905101e-01 ,  5.01522823474419e+00 , -2.08807296451475e-01 ,  6.51152357911502e-01 ,  6.90604151213354e+00 , -2.69075122022935e-01 ,  1.79261520445473e+00 ,  6.17825106062569e+00 , -1.26836068277437e-01 ,  3.04744941545049e+00 ,  7.18887438592740e+00 , -3.18190538896136e-01 ,  4.30240438250701e+00 ,  5.30622602793432e+00 ,  1.12822247822679e+00 ,  3.27357027281935e+00 ,  4.08713564709557e+00 ,  1.07381061693489e+00 ,  3.61288828153524e+00 ,  5.87428924915182e+00 ,  2.33046858202937e+00 ,  2.95718817842218e+00 ,  5.22756354085870e+00 ,  3.59806563949040e+00 ,  2.87989840364726e+00 ,  6.33004327971406e+00 ,  4.62660866005681e+00 ,  2.46802543565857e+00 ,  3.89875294604380e+00 ,  3.70379107545018e+00 ,  2.02347367014388e+00 ,  2.92333166283481e+00 ,  4.11580409777728e+00 ,  2.56498566370563e+00 ,  3.81870402884775e+00 ,  3.24371757057811e+00 ,  7.82494662400517e-01 ,  2.66311149915854e+00 ,  3.19306435678778e+00 , -7.50205577463578e-02 ,  3.04938916927457e+00 ,  2.72951079865366e+00 , -1.58743520554313e+00 ,  1.64233040103771e+00 ,  2.15864553679670e+00 ,  5.75793583272084e-01 ,  4.27090638049903e-01 ,  2.43325492205922e+00 ,  5.66066171000393e-01 ,  1.98044204554190e+00 ,  1.00388530801315e+00 ,  1.05723759401865e+00 ,  1.12901973159542e+00 ,  1.29167416517915e-02 ,  1.68724137458764e+00 ,  2.01590257389253e+00 , -1.19931623024337e+00 ,  2.02325134846391e+00 ,  5.02873252997144e-01 ,  5.87789122186409e-01 ,  3.01035401048538e+00 , -6.81444799066583e-01 ,  3.85824301681720e-01 ,  3.19254195491642e+00 ,  1.28185433712608e+00 ,  1.30770649318966e+00 ,  3.82341417641572e+00 ,  8.15485986974327e-01 ,  1.88749888489650e+00 ,  5.08218920724669e+00 ,  2.06838974384938e+00 ,  2.58346613036847e+00 ,  5.62073972587495e+00 , -3.54753217917702e-01 ,  2.92076530153912e+00 ,  4.98647989495056e+00 , -1.18059860901710e+00 ,  3.01914604664074e+00 ,  5.90115755916543e+00 , -3.94243204894331e-01 ,  3.70183869752321e+00 ,  3.87005048430333e+00 , -1.46136791229833e+00 ,  4.60679178565910e+00 ,  3.53446291377488e+00 , -7.67375356843104e-01 ,  5.37852593586357e+00 ,  2.40557758311810e+00 , -2.70861285809934e+00 ,  3.89781582916249e+00 ,  2.94244555060088e+00 , -3.85397053576677e+00 ,  4.40886756444619e+00 ,  2.86514516774913e+00 , -2.56238506116784e+00 ,  2.61704024891841e+00 ,  2.50463181837573e+00 , -3.72731643876335e+00 ,  1.89477467803205e+00 ,  2.07833877584790e+00 , -3.40648156887254e+00 ,  7.94791232819169e-01 ,  1.00822680892803e+00 , -4.33411882415833e+00 ,  1.11540735259212e+00 ,  3.21618665289234e+00 , -5.53124166287250e+00 ,  9.37678141365137e-01 ,  3.34930895407962e+00 , -3.48029094709608e+00 ,  6.29573410663773e-01 ,  4.17165487361038e+00 , -3.76293275749598e+00 ,  1.04889802261908e-01 ,  5.47218621190268e+00 , -2.43524588666670e+00 , -4.28569461663175e-01 ,  6.12917122951268e+00 , -4.46137649623060e+00 ,  1.01289625333700e+00 ,  6.41730232819765e+00 , -5.32589115570178e+00 ,  5.92468773578644e-01 ,  7.17853617485579e+00 , -6.29516769539657e+00 ,  3.54677241164914e+00 ,  6.69520675760253e+00 , -6.92401331507501e+00 ,  4.31155127751032e+00 ,  7.41786311270827e+00 , -6.76023169634102e+00 ,  3.20798125963454e+00 ,  5.50142649101242e+00 , -4.07780957165642e+00 ,  2.29340326975858e+00 ,  6.47430882879828e+00 , -4.91395903808343e+00 ,  3.24497944548098e+00 ,  7.21568189570881e+00 , -4.06367067238762e+00 ,  4.48963222565441e+00 ,  7.26344679813068e+00 )   5.89363553041026e+01
+           4   ( -3.36535507777281e-01 ,  5.34093077602620e-03 ,  9.41655630505937e-01 ) (  6.76691680506708e+01 ,  6.76691680506708e+00 ,  1.35338336101342e+01 )  (  8.39621737393096e+00 ,  4.29824140035993e-02 , -7.52225103696128e-01 ,  6.99584360642709e+00 , -4.93200146641622e-01 , -6.60831582611319e-01 ,  6.25325647529797e+00 , -2.55585814979377e-01 ,  6.52111956786374e-01 ,  5.00854038034081e+00 , -2.08519575229910e-01 ,  6.56795766599812e-01 )  (  6.90495577782123e+00 , -2.69460751739895e-01 ,  1.79998969458102e+00 ,  6.17730488849261e+00 , -1.24583435557060e-01 ,  3.05440472690255e+00 ,  5.30648382345244e+00 ,  1.12358994478953e+00 ,  3.27975628594841e+00 ,  4.08709523252034e+00 ,  1.07095658701188e+00 ,  3.61691225696668e+00 )  (  8.39621737393096e+00 ,  4.29824140035993e-02 , -7.52225103696128e-01 ,  6.99584360642709e+00 , -4.93200146641622e-01 , -6.60831582611319e-01 ,  7.03961402811947e+00 , -2.01594139169677e+00 , -1.02262515973272e+00 ,  6.25325647529797e+00 , -2.55585814979377e-01 ,  6.52111956786374e-01 ,  5.00854038034081e+00 , -2.08519575229910e-01 ,  6.56795766599812e-01 ,  6.90495577782123e+00 , -2.69460751739895e-01 ,  1.79998969458102e+00 ,  6.17730488849261e+00 , -1.24583435557060e-01 ,  3.05440472690255e+00 ,  7.18263107927866e+00 , -3.19480089396305e-01 ,  4.30080092569281e+00 ,  5.30648382345244e+00 ,  1.12358994478953e+00 ,  3.27975628594841e+00 ,  4.08709523252034e+00 ,  1.07095658701188e+00 ,  3.61691225696668e+00 ,  5.87480764488488e+00 ,  2.32183686533172e+00 ,  2.96385254574563e+00 ,  5.22401915183515e+00 ,  3.59700477415841e+00 ,  2.88058327697453e+00 ,  6.33313570021503e+00 ,  4.61702980999795e+00 ,  2.46480956657247e+00 ,  3.89738406195389e+00 ,  3.71211858828403e+00 ,  2.02161720094553e+00 ,  2.91712114215221e+00 ,  4.11520025647612e+00 ,  2.55927386034751e+00 ,  3.82085296337469e+00 ,  3.24332233066367e+00 ,  7.80301686015539e-01 ,  2.66609770711206e+00 ,  3.18393431987549e+00 , -8.09705050535790e-02 ,  3.04894089721518e+00 ,  2.72636651203978e+00 , -1.59291354258671e+00 ,  1.63335360042310e+00 ,  2.15440665420680e+00 ,  5.80233789005463e-01 ,  4.29821162657453e-01 ,  2.44050687154264e+00 ,  5.61388262297594e-01 ,  1.97583268223827e+00 ,  1.00857712075152e+00 ,  1.05487950606214e+00 ,  1.13634384344120e+00 ,  1.23094447637546e-02 ,  1.68772205218768e+00 ,  2.01544944665330e+00 , -1.19309491346669e+00 ,  2.02278136537242e+00 ,  5.08048333153570e-01 ,  5.94101081614504e-01 ,  3.00574642221439e+00 , -6.78413165214166e-01 ,  3.80967459534790e-01 ,  3.18874502103966e+00 ,  1.28890110593016e+00 ,  1.31089100241892e+00 ,  3.82435214018651e+00 ,  8.22531842555876e-01 ,  1.89379420588718e+00 ,  5.07838514404901e+00 ,  2.06388948264212e+00 ,  2.58645856620776e+00 ,  5.62114756606659e+00 , -3.57123410136767e-01 ,  2.92054092805364e+00 ,  4.98576466907933e+00 , -1.17836558276957e+00 ,  3.02261104816295e+00 ,  5.90276840372370e+00 , -4.01302424179341e-01 ,  3.69849881712387e+00 ,  3.86545342166451e+00 , -1.46590890439991e+00 ,  4.59865695705450e+00 ,  3.53615846971960e+00 , -7.63233646113516e-01 ,  5.38072830628868e+00 ,  2.40731483544891e+00 , -2.71331069598888e+00 ,  3.89707509031229e+00 ,  2.93922305454171e+00 , -3.85425548868909e+00 ,  4.41458054455749e+00 ,  2.85996693260786e+00 , -2.56891242118530e+00 ,  2.61382706053113e+00 ,  2.50018071521494e+00 , -3.72280812663129e+00 ,  1.90195999542730e+00 ,  2.07499278897672e+00 , -3.40867725952187e+00 ,  7.99802561950416e-01 ,  1.00115557235893e+00 , -4.32545280821172e+00 ,  1.10899537342912e+00 ,  3.22039502470298e+00 , -5.53351177439246e+00 ,  9.30423737330286e-01 ,  3.34743812026931e+00 , -3.47526232399215e+00 ,  6.31186205193408e-01 ,  4.16470361442067e+00 , -3.76916231092019e+00 ,  1.03560723559009e-01 ,  5.47574864057925e+00 , -2.42579604390000e+00 , -4.19510894178595e-01 ,  6.13327314251220e+00 , -4.46410817799216e+00 ,  1.00718933605956e+00 ,  6.41670516158355e+00 , -5.32471542662051e+00 ,  5.95665490335250e-01 ,  7.18047316154811e+00 , -6.29683784304267e+00 ,  3.54743931376085e+00 ,  6.69752696916196e+00 , -6.91966222332481e+00 ,  4.30777465539821e+00 ,  7.41749594212074e+00 , -6.75473280268310e+00 ,  3.20844297878927e+00 ,  5.50482041882141e+00 , -4.08020191955437e+00 ,  2.29656035348140e+00 ,  6.47726737906147e+00 , -4.91288479652016e+00 ,  3.24197930773862e+00 ,  7.21486048527815e+00 , -4.06885606267348e+00 ,  4.49555323945452e+00 ,  7.26530353283818e+00 )   5.88527194435115e+01
+           5   ( -3.35094576448585e-01 ,  5.03425973663854e-03 ,  9.42171046606532e-01 ) (  6.75956854238060e+01 ,  6.75956854238060e+00 ,  1.35191370847612e+01 )  (  8.38812555635156e+00 ,  4.32705508836218e-02 , -7.54716113397584e-01 ,  6.99388060283788e+00 , -4.98830753972824e-01 , -6.55447578824873e-01 ,  6.25540296936181e+00 , -2.59151141423199e-01 ,  6.59027986625355e-01 ,  5.00226628693023e+00 , -2.07796280221137e-01 ,  6.62267249707252e-01 )  (  6.90408665234348e+00 , -2.69605719769045e-01 ,  1.80748769966000e+00 ,  6.17702149943405e+00 , -1.22426392234786e-01 ,  3.06349309525987e+00 ,  5.30568505228566e+00 ,  1.11991445264153e+00 ,  3.28564058909634e+00 ,  4.08856559252705e+00 ,  1.06803054001519e+00 ,  3.62080305003688e+00 )  (  8.38812555635156e+00 ,  4.32705508836218e-02 , -7.54716113397584e-01 ,  6.99388060283788e+00 , -4.98830753972824e-01 , -6.55447578824873e-01 ,  7.04065873224138e+00 , -2.01833296981288e+00 , -1.01693732833577e+00 ,  6.25540296936181e+00 , -2.59151141423199e-01 ,  6.59027986625355e-01 ,  5.00226628693023e+00 , -2.07796280221137e-01 ,  6.62267249707252e-01 ,  6.90408665234348e+00 , -2.69605719769045e-01 ,  1.80748769966000e+00 ,  6.17702149943405e+00 , -1.22426392234786e-01 ,  3.06349309525987e+00 ,  7.17538034267917e+00 , -3.21242762016170e-01 ,  4.29855168076096e+00 ,  5.30568505228566e+00 ,  1.11991445264153e+00 ,  3.28564058909634e+00 ,  4.08856559252705e+00 ,  1.06803054001519e+00 ,  3.62080305003688e+00 ,  5.87539806276546e+00 ,  2.31240985061275e+00 ,  2.97014834098906e+00 ,  5.22045541044482e+00 ,  3.59634000902379e+00 ,  2.88135009450921e+00 ,  6.33556840963606e+00 ,  4.60687122456596e+00 ,  2.46154267623522e+00 ,  3.89733976249443e+00 ,  3.71958370766481e+00 ,  2.02069126404248e+00 ,  2.90986850355711e+00 ,  4.11525694547682e+00 ,  2.55392862424380e+00 ,  3.82402284814097e+00 ,  3.24274713169095e+00 ,  7.77218893145038e-01 ,  2.66883306741140e+00 ,  3.17373864836739e+00 , -8.63413721619713e-02 ,  3.04772299627009e+00 ,  2.72379039269836e+00 , -1.59629179777349e+00 ,  1.62300540102769e+00 ,  2.15239416279852e+00 ,  5.82564492602534e-01 ,  4.32825535551040e-01 ,  2.44780015548533e+00 ,  5.56964034822003e-01 ,  1.97246218522001e+00 ,  1.01153306857404e+00 ,  1.05347641473001e+00 ,  1.14378372746903e+00 ,  1.32534609583773e-02 ,  1.68846439706830e+00 ,  2.01515655210737e+00 , -1.18697389770786e+00 ,  2.02187581765090e+00 ,  5.13510127632644e-01 ,  5.99454044877085e-01 ,  2.99941462155069e+00 , -6.75609219672412e-01 ,  3.76332979525036e-01 ,  3.18545149481743e+00 ,  1.29542103087650e+00 ,  1.31432316768908e+00 ,  3.82604811682509e+00 ,  8.29530569093443e-01 ,  1.90017975542296e+00 ,  5.07401910024172e+00 ,  2.05855836566831e+00 ,  2.58942481763467e+00 ,  5.62179715274072e+00 , -3.58863638717831e-01 ,  2.92014509118021e+00 ,  4.98512619418679e+00 , -1.17613148004942e+00 ,  3.02607864337171e+00 ,  5.90402719946517e+00 , -4.08863122404988e-01 ,  3.69412576843576e+00 ,  3.86107585574595e+00 , -1.46993194559316e+00 ,  4.59050309281920e+00 ,  3.53747996998097e+00 , -7.59060233310232e-01 ,  5.38308614886267e+00 ,  2.40952223666742e+00 , -2.71897816745416e+00 ,  3.89602862252007e+00 ,  2.93626096222774e+00 , -3.85356112454900e+00 ,  4.42028273573898e+00 ,  2.85514318192395e+00 , -2.57516756309611e+00 ,  2.61161657288815e+00 ,  2.49527550724508e+00 , -3.71923167479111e+00 ,  1.90738885494446e+00 ,  2.07103256252133e+00 , -3.41086011185269e+00 ,  8.05653207893339e-01 ,  9.93701643727931e-01 , -4.31702988150970e+00 ,  1.10221101723040e+00 ,  3.22563146928878e+00 , -5.53582719469801e+00 ,  9.23269046977417e-01 ,  3.34543241383312e+00 , -3.46995162329921e+00 ,  6.33934339046132e-01 ,  4.15752819281306e+00 , -3.77419638808229e+00 ,  1.00547898851902e-01 ,  5.47894501126548e+00 , -2.41708935603261e+00 , -4.09548047162091e-01 ,  6.13751734042486e+00 , -4.46670493814301e+00 ,  1.00204671894782e+00 ,  6.41688790074973e+00 , -5.32379297742663e+00 ,  5.98704129809046e-01 ,  7.18236872886878e+00 , -6.29750134152972e+00 ,  3.54903094952594e+00 ,  6.69964903296575e+00 , -6.91624712767947e+00 ,  4.30428715900772e+00 ,  7.41754976068118e+00 , -6.75004367444995e+00 ,  3.20870713576147e+00 ,  5.50822758656231e+00 , -4.08349872089577e+00 ,  2.29945633007041e+00 ,  6.47978428488058e+00 , -4.91013406314155e+00 ,  3.23789768567445e+00 ,  7.21413013421060e+00 , -4.07392760517108e+00 ,  4.50301612731662e+00 ,  7.26796286445452e+00 )   5.87503681083224e+01
+           6   ( -3.33416359589612e-01 ,  4.82914602417237e-03 ,  9.42767315145518e-01 ) (  6.75096552406390e+01 ,  6.75096552406390e+00 ,  1.35019310481278e+01 )  (  8.38001520093994e+00 ,  4.35365966130729e-02 , -7.57173139428919e-01 ,  6.99242452405203e+00 , -5.04838432007226e-01 , -6.50502307145267e-01 ,  6.25505789577293e+00 , -2.63687463251509e-01 ,  6.65146630639674e-01 ,  4.99669068861688e+00 , -2.06654452084439e-01 ,  6.67577859773879e-01 )  (  6.90342743334272e+00 , -2.69542318403298e-01 ,  1.81495378669923e+00 ,  6.17734955212912e+00 , -1.20494091054508e-01 ,  3.07455576407274e+00 ,  5.30392428485857e+00 ,  1.11716832591936e+00 ,  3.29124895034911e+00 ,  4.09146351396268e+00 ,  1.06503749349131e+00 ,  3.62458285467521e+00 )  (  8.38001520093994e+00 ,  4.35365966130729e-02 , -7.57173139428919e-01 ,  6.99242452405203e+00 , -5.04838432007226e-01 , -6.50502307145267e-01 ,  7.04201555099061e+00 , -2.02050568202986e+00 , -1.01095918508983e+00 ,  6.25505789577293e+00 , -2.63687463251509e-01 ,  6.65146630639674e-01 ,  4.99669068861688e+00 , -2.06654452084439e-01 ,  6.67577859773879e-01 ,  6.90342743334272e+00 , -2.69542318403298e-01 ,  1.81495378669923e+00 ,  6.17734955212912e+00 , -1.20494091054508e-01 ,  3.07455576407274e+00 ,  7.16724600547698e+00 , -3.23457816615841e-01 ,  4.29584430367597e+00 ,  5.30392428485857e+00 ,  1.11716832591936e+00 ,  3.29124895034911e+00 ,  4.09146351396268e+00 ,  1.06503749349131e+00 ,  3.62458285467521e+00 ,  5.87593597617318e+00 ,  2.30253862916233e+00 ,  2.97597265646037e+00 ,  5.21721353076129e+00 ,  3.59597007511603e+00 ,  2.88232644638125e+00 ,  6.33732844472895e+00 ,  4.59629505881425e+00 ,  2.45821720058526e+00 ,  3.89841886989411e+00 ,  3.72602515256593e+00 ,  2.02060672375480e+00 ,  2.90163859561185e+00 ,  4.11598692141058e+00 ,  2.54894451315239e+00 ,  3.82825409784994e+00 ,  3.24208459259053e+00 ,  7.73406194586500e-01 ,  2.67105524123482e+00 ,  3.16251906451889e+00 , -9.10730059314331e-02 ,  3.04590999511220e+00 ,  2.72187692027414e+00 , -1.59753086769456e+00 ,  1.61200628352592e+00 ,  2.15269472340813e+00 ,  5.82544644062388e-01 ,  4.35756748777557e-01 ,  2.45515633198171e+00 ,  5.52825059613988e-01 ,  1.97037235331458e+00 ,  1.01273541810539e+00 ,  1.05319421577032e+00 ,  1.15110600864534e+00 ,  1.59866561905923e-02 ,  1.68932994796430e+00 ,  2.01512013916619e+00 , -1.18091084465548e+00 ,  2.02057579533244e+00 ,  5.19105469798803e-01 ,  6.03751696402325e-01 ,  2.99163142287312e+00 , -6.72886836516355e-01 ,  3.71983893027156e-01 ,  3.18262255084290e+00 ,  1.30138914203718e+00 ,  1.31799129123245e+00 ,  3.82827939703354e+00 ,  8.36256674898712e-01 ,  1.90659029059265e+00 ,  5.06918877544204e+00 ,  2.05272041220510e+00 ,  2.59248976061916e+00 ,  5.62269186133449e+00 , -3.59898534695024e-01 ,  2.91963356273390e+00 ,  4.98445621212317e+00 , -1.17391800038070e+00 ,  3.02952158168549e+00 ,  5.90495963634345e+00 , -4.16792067248368e-01 ,  3.68860565679751e+00 ,  3.85705103294777e+00 , -1.47348778711130e+00 ,  4.58263272771055e+00 ,  3.53822775040597e+00 , -7.54820296625674e-01 ,  5.38550393877410e+00 ,  2.41225622261323e+00 , -2.72548458263952e+00 ,  3.89460490153238e+00 ,  2.93351632047225e+00 , -3.85198578444575e+00 ,  4.42597054842895e+00 ,  2.85065485184329e+00 , -2.58093832643556e+00 ,  2.61071833644784e+00 ,  2.49004186169887e+00 , -3.71682803626518e+00 ,  1.91061829197026e+00 ,  2.06641130275165e+00 , -3.41289478688424e+00 ,  8.12252048203337e-01 ,  9.85888091499494e-01 , -4.30942983875831e+00 ,  1.09534931485942e+00 ,  3.23136276915903e+00 , -5.53785606211609e+00 ,  9.16209594457123e-01 ,  3.34332710128568e+00 , -3.46429988873949e+00 ,  6.37592796519501e-01 ,  4.15072862341052e+00 , -3.77775300960228e+00 ,  9.59573757368899e-02 ,  5.48140295359406e+00 , -2.40926491947795e+00 , -3.98894890699091e-01 ,  6.14185569677671e+00 , -4.46908951835721e+00 ,  9.97820565764761e-01 ,  6.41785913641396e+00 , -5.32321822477403e+00 ,  6.01481105198029e-01 ,  7.18427723959524e+00 , -6.29686369435140e+00 ,  3.55126815673210e+00 ,  6.70151222217351e+00 , -6.91389609509752e+00 ,  4.30123221834033e+00 ,  7.41815348169977e+00 , -6.74629806351582e+00 ,  3.20880069721169e+00 ,  5.51154954373544e+00 , -4.08755630619893e+00 ,  2.30172816421519e+00 ,  6.48163985555273e+00 , -4.90581235595044e+00 ,  3.23289872377110e+00 ,  7.21352814018328e+00 , -4.07874815839021e+00 ,  4.51178048034416e+00 ,  7.27131933992993e+00 )   5.86303298098806e+01
+           7   ( -3.31520710742130e-01 ,  4.70585069947745e-03 ,  9.43436205219106e-01 ) (  6.74123277229076e+01 ,  6.74123277229076e+00 ,  1.34824655445815e+01 )  (  8.37190106763982e+00 ,  4.37561116084561e-02 , -7.59489305159392e-01 ,  6.99146655294224e+00 , -5.11033157667386e-01 , -6.45977286460864e-01 ,  6.25196208599282e+00 , -2.69117916729808e-01 ,  6.70520250332210e-01 ,  4.99199738915039e+00 , -2.05118307397508e-01 ,  6.72732800889520e-01 )  (  6.90292565485735e+00 , -2.69294104018625e-01 ,  1.82226498360330e+00 ,  6.17819997066727e+00 , -1.18922585352062e-01 ,  3.08730409705415e+00 ,  5.30140732164225e+00 ,  1.11525760659848e+00 ,  3.29660832093321e+00 ,  4.09563360084175e+00 ,  1.06198925177721e+00 ,  3.62828711379519e+00 )  (  8.37190106763982e+00 ,  4.37561116084561e-02 , -7.59489305159392e-01 ,  6.99146655294224e+00 , -5.11033157667386e-01 , -6.45977286460864e-01 ,  7.04360578585032e+00 , -2.02253210321486e+00 , -1.00475508697818e+00 ,  6.25196208599282e+00 , -2.69117916729808e-01 ,  6.70520250332210e-01 ,  4.99199738915039e+00 , -2.05118307397508e-01 ,  6.72732800889520e-01 ,  6.90292565485735e+00 , -2.69294104018625e-01 ,  1.82226498360330e+00 ,  6.17819997066727e+00 , -1.18922585352062e-01 ,  3.08730409705415e+00 ,  7.15839369415653e+00 , -3.26081276239317e-01 ,  4.29289707258867e+00 ,  5.30140732164225e+00 ,  1.11525760659848e+00 ,  3.29660832093321e+00 ,  4.09563360084175e+00 ,  1.06198925177721e+00 ,  3.62828711379519e+00 ,  5.87628142275448e+00 ,  2.29260416098295e+00 ,  2.98123131140797e+00 ,  5.21461212463495e+00 ,  3.59576743915649e+00 ,  2.88362406780732e+00 ,  6.33841023238199e+00 ,  4.58549633824642e+00 ,  2.45478769693888e+00 ,  3.90032731528937e+00 ,  3.73133228488110e+00 ,  2.02125381715923e+00 ,  2.89255651494714e+00 ,  4.11737441114465e+00 ,  2.54429236626012e+00 ,  3.83356882425037e+00 ,  3.24142730507447e+00 ,  7.69061966445767e-01 ,  2.67252484262143e+00 ,  3.15034995420553e+00 , -9.51496895508225e-02 ,  3.04369939118193e+00 ,  2.72067318755565e+00 , -1.59666058085304e+00 ,  1.60113592967078e+00 ,  2.15519099674224e+00 ,  5.80071804456076e-01 ,  4.38240041119901e-01 ,  2.46262336976879e+00 ,  5.48980991334079e-01 ,  1.96959368088953e+00 ,  1.01234376536455e+00 ,  1.05408760152221e+00 ,  1.15807993418597e+00 ,  2.06042343395636e-02 ,  1.69020108367558e+00 ,  2.01540951886049e+00 , -1.17487180030149e+00 ,  2.01894428622946e+00 ,  5.24663015581007e-01 ,  6.06965654388053e-01 ,  2.98277511565960e+00 , -6.70091636820477e-01 ,  3.67973696398877e-01 ,  3.18020094552207e+00 ,  1.30678882139017e+00 ,  1.32183553100694e+00 ,  3.83074937761609e+00 ,  8.42480492065935e-01 ,  1.91297367485748e+00 ,  5.06403257253622e+00 ,  2.04676600763386e+00 ,  2.59577116983262e+00 ,  5.62384874446350e+00 , -3.60187962065452e-01 ,  2.91906438707605e+00 ,  4.98365392120015e+00 , -1.17173739380431e+00 ,  3.03291119872267e+00 ,  5.90558861048476e+00 , -4.24942864299879e-01 ,  3.68185527221630e+00 ,  3.85350813056666e+00 , -1.47667798663298e+00 ,  4.57531645519427e+00 ,  3.53820386981816e+00 , -7.50485901509571e-01 ,  5.38790647509149e+00 ,  2.41552070759660e+00 , -2.73259922857375e+00 ,  3.89276029477454e+00 ,  2.93094623652956e+00 , -3.84966920894560e+00 ,  4.43165634430076e+00 ,  2.84648308433646e+00 , -2.58607921786046e+00 ,  2.61135604056535e+00 ,  2.48458862212576e+00 , -3.71575189353043e+00 ,  1.91132888948723e+00 ,  2.06114453689343e+00 , -3.41464867152714e+00 ,  8.19463186795656e-01 ,  9.77744520824400e-01 , -4.30317263798616e+00 ,  1.08870954003847e+00 ,  3.23703847428725e+00 , -5.53930210531588e+00 ,  9.09235310273094e-01 ,  3.34117073165080e+00 , -3.45825411873271e+00 ,  6.41907326842739e-01 ,  4.14489107139214e+00 , -3.77964154389490e+00 ,  8.99884693047571e-02 ,  5.48280131463119e+00 , -2.40241948018949e+00 , -3.87812824665575e-01 ,  6.14622445774217e+00 , -4.47118005780455e+00 ,  9.94760153779481e-01 ,  6.41957195336128e+00 , -5.32307757703637e+00 ,  6.03902619770999e-01 ,  7.18625074294096e+00 , -6.29473276809766e+00 ,  3.55390365365507e+00 ,  6.70309262515356e+00 , -6.91269406186489e+00 ,  4.29872080475097e+00 ,  7.41940655795881e+00 , -6.74359627925831e+00 ,  3.20873680426871e+00 ,  5.51467328326202e+00 , -4.09220742797595e+00 ,  2.30305792852368e+00 ,  6.48263397793547e+00 , -4.90008080100881e+00 ,  3.22721176264580e+00 ,  7.21307955904248e+00 , -4.08321878774328e+00 ,  4.52152209517614e+00 ,  7.27520162172180e+00 )   5.84942544827070e+01
+           8   ( -3.29434737593730e-01 ,  4.63948372091272e-03 ,  9.44166949674343e-01 ) (  6.73053485050646e+01 ,  6.73053485050646e+00 ,  1.34610697010129e+01 )  (  8.36380148584633e+00 ,  4.39061391653765e-02 , -7.61565889180621e-01 ,  6.99090347971702e+00 , -5.17205687669704e-01 , -6.41814118827945e-01 ,  6.24611624405088e+00 , -2.75355508143864e-01 ,  6.75237715535789e-01 ,  4.98825510188857e+00 , -2.03217727679501e-01 ,  6.77731615963053e-01 )  (  6.90248968807012e+00 , -2.68879634309547e-01 ,  1.82933785588394e+00 ,  6.17945405952814e+00 , -1.17847766608153e-01 ,  3.10133380017129e+00 ,  5.29842920421599e+00 ,  1.11403514066913e+00 ,  3.30174526439615e+00 ,  4.10085967460815e+00 ,  1.05890309358596e+00 ,  3.63196301028956e+00 )  (  8.36380148584633e+00 ,  4.39061391653765e-02 , -7.61565889180621e-01 ,  6.99090347971702e+00 , -5.17205687669704e-01 , -6.41814118827945e-01 ,  7.04534836653206e+00 , -2.02448407054308e+00 , -9.98404589097309e-01 ,  6.24611624405088e+00 , -2.75355508143864e-01 ,  6.75237715535789e-01 ,  4.98825510188857e+00 , -2.03217727679501e-01 ,  6.77731615963053e-01 ,  6.90248968807012e+00 , -2.68879634309547e-01 ,  1.82933785588394e+00 ,  6.17945405952814e+00 , -1.17847766608153e-01 ,  3.10133380017129e+00 ,  7.14902591067445e+00 , -3.29049307138878e-01 ,  4.28994950397455e+00 ,  5.29842920421599e+00 ,  1.11403514066913e+00 ,  3.30174526439615e+00 ,  4.10085967460815e+00 ,  1.05890309358596e+00 ,  3.63196301028956e+00 ,  5.87629272107495e+00 ,  2.28299099600567e+00 ,  2.98584493482321e+00 ,  5.21291617904918e+00 ,  3.59559442159943e+00 ,  2.88533141464119e+00 ,  6.33882182249135e+00 ,  4.57468922568852e+00 ,  2.45117186603165e+00 ,  3.90270903183939e+00 ,  3.73544171710473e+00 ,  2.02251051274607e+00 ,  2.88279978105576e+00 ,  4.11937815033797e+00 ,  2.53992315236496e+00 ,  3.83995777165251e+00 ,  3.24086082368063e+00 ,  7.64404324467284e-01 ,  2.67305748498782e+00 ,  3.13734293346480e+00 , -9.85910588833170e-02 ,  3.04129456288167e+00 ,  2.72016520151402e+00 , -1.59377513008085e+00 ,  1.59116028395355e+00 ,  2.15957458460487e+00 ,  5.75180933236148e-01 ,  4.39907657454557e-01 ,  2.47026745569223e+00 ,  5.45422219368124e-01 ,  1.97014376172849e+00 ,  1.01068814224053e+00 ,  1.05609809458750e+00 ,  1.16448374596575e+00 ,  2.70512316447285e-02 ,  1.69098165565567e+00 ,  2.01606322025152e+00 , -1.16883486837498e+00 ,  2.01706394316924e+00 ,  5.30011405833675e-01 ,  6.09134351990563e-01 ,  2.97330241396327e+00 , -6.67074004134921e-01 ,  3.64344491997748e-01 ,  3.17811611541346e+00 ,  1.31160462125396e+00 ,  1.32575550905386e+00 ,  3.83311107606156e+00 ,  8.47983856956386e-01 ,  1.91928984360101e+00 ,  5.05871618317316e+00 ,  2.04112429756780e+00 ,  2.59938027721393e+00 ,  5.62530545703922e+00 , -3.59731401881105e-01 ,  2.91849204256345e+00 ,  4.98263934846755e+00 , -1.16959039530870e+00 ,  3.03621836564236e+00 ,  5.90593087889633e+00 , -4.33167500245590e-01 ,  3.67383388380730e+00 ,  3.85055944875870e+00 , -1.47964036329859e+00 ,  4.56877461658980e+00 ,  3.53722022403730e+00 , -7.46037561806663e-01 ,  5.39024276065731e+00 ,  2.41926930155664e+00 , -2.74001319544020e+00 ,  3.89049308176989e+00 ,  2.92851186870193e+00 , -3.84678155103800e+00 ,  4.43736309769519e+00 ,  2.84260902125762e+00 , -2.59051556066129e+00 ,  2.61364264511348e+00 ,  2.47899855467404e+00 , -3.71606996116065e+00 ,  1.90935949382654e+00 ,  2.05530426056400e+00 , -3.41600082364528e+00 ,  8.27113821984746e-01 ,  9.69311501518656e-01 , -4.29866877430971e+00 ,  1.08257130745408e+00 ,  3.24213293255095e+00 , -5.53992830490405e+00 ,  9.02331427755674e-01 ,  3.33902124343832e+00 , -3.45177922141792e+00 ,  6.46615632694836e-01 ,  4.14053791760893e+00 , -3.77976929413120e+00 ,  8.29295553901299e-02 ,  5.48290176368017e+00 , -2.39661097592831e+00 , -3.76598220818232e-01 ,  6.15054540772288e+00 , -4.47289527207232e+00 ,  9.92990867028161e-01 ,  6.42192392244427e+00 , -5.32344337905715e+00 ,  6.05889648480862e-01 ,  7.18833411462202e+00 , -6.29103911668904e+00 ,  3.55674366561199e+00 ,  6.70440856281332e+00 , -6.91267479614233e+00 ,  4.29682099619191e+00 ,  7.42137030682990e+00 , -6.74199032214353e+00 ,  3.20851202494557e+00 ,  5.51747586064245e+00 , -4.09726679864892e+00 ,  2.30320061945396e+00 ,  6.48259584656277e+00 , -4.89314801165446e+00 ,  3.22111514411689e+00 ,  7.21280775033448e+00 , -4.08728743975958e+00 ,  4.53185546978033e+00 ,  7.27937324449132e+00 )   5.83443484540884e+01
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+          20   ( -3.03604040816661e-01 , -7.30129413476793e-05 ,  9.52798289812123e-01 ) (  6.60362557644092e+01 ,  6.60362557644092e+00 ,  1.32072511528818e+01 )  (  8.28395647975654e+00 ,  4.03340897024664e-02 , -7.54692774870218e-01 ,  6.93309162587977e+00 , -5.51889783293773e-01 , -5.76983005148295e-01 ,  6.15539697115169e+00 , -3.75946650901275e-01 ,  7.29836106505539e-01 ,  4.94922690224466e+00 , -1.63317394986167e-01 ,  7.22359271565317e-01 )  (  6.86380352982087e+00 , -2.63219177953716e-01 ,  1.90772419892779e+00 ,  6.17691953526213e+00 , -1.61108143509896e-01 ,  3.19478974379045e+00 ,  5.32107707515329e+00 ,  1.09515793062643e+00 ,  3.35244522340509e+00 ,  4.16123115092757e+00 ,  1.02516007382529e+00 ,  3.69345890865362e+00 )  (  8.28395647975654e+00 ,  4.03340897024664e-02 , -7.54692774870218e-01 ,  6.93309162587977e+00 , -5.51889783293773e-01 , -5.76983005148295e-01 ,  7.04807620251723e+00 , -2.05133477367044e+00 , -9.33771348201489e-01 ,  6.15539697115169e+00 , -3.75946650901275e-01 ,  7.29836106505539e-01 ,  4.94922690224466e+00 , -1.63317394986167e-01 ,  7.22359271565317e-01 ,  6.86380352982087e+00 , -2.63219177953716e-01 ,  1.90772419892779e+00 ,  6.17691953526213e+00 , -1.61108143509896e-01 ,  3.19478974379045e+00 ,  7.08090810208157e+00 , -3.54960206328871e-01 ,  4.31465862512141e+00 ,  5.32107707515329e+00 ,  1.09515793062643e+00 ,  3.35244522340509e+00 ,  4.16123115092757e+00 ,  1.02516007382529e+00 ,  3.69345890865362e+00 ,  5.84329957482954e+00 ,  2.25357789440387e+00 ,  2.99029634178557e+00 ,  5.23840552251523e+00 ,  3.57837540262567e+00 ,  2.92153540509063e+00 ,  6.32239936732264e+00 ,  4.50114415879910e+00 ,  2.36555848317626e+00 ,  3.88183129123417e+00 ,  3.70647217841465e+00 ,  2.04446441001327e+00 ,  2.79207363733137e+00 ,  4.16083623147590e+00 ,  2.48776387374853e+00 ,  3.93867988998728e+00 ,  3.23958597178669e+00 ,  7.31263899796578e-01 ,  2.66248945511966e+00 ,  3.00628499925364e+00 , -1.03690172076150e-01 ,  3.05302375767742e+00 ,  2.70509817299964e+00 , -1.51512643940498e+00 ,  1.59784772643429e+00 ,  2.18319085344327e+00 ,  4.45897593419401e-01 ,  3.79355366684171e-01 ,  2.58121370980211e+00 ,  5.10152926953013e-01 ,  2.04759040304637e+00 ,  1.07065023631519e+00 ,  1.06972392727901e+00 ,  1.16906991772277e+00 ,  1.16582953129249e-01 ,  1.69742263801853e+00 ,  2.04318038776227e+00 , -1.10330455819436e+00 ,  2.01060053168732e+00 ,  5.62103826058360e-01 ,  6.11785045714727e-01 ,  2.94280518104649e+00 , -6.01999585869718e-01 ,  3.49685207892384e-01 ,  3.16153017132967e+00 ,  1.31672099166815e+00 ,  1.34576172873528e+00 ,  3.77544239455742e+00 ,  8.42673560544634e-01 ,  1.97879904158510e+00 ,  5.02542342332618e+00 ,  2.07961569595841e+00 ,  2.68780631015424e+00 ,  5.68212939555367e+00 , -3.37391048688651e-01 ,  2.91469615243309e+00 ,  4.96799415845159e+00 , -1.13714647010933e+00 ,  3.06246953453401e+00 ,  5.88777409320388e+00 , -5.11797261215062e-01 ,  3.53529000247540e+00 ,  3.84631509860824e+00 , -1.51805034913830e+00 ,  4.53919006914023e+00 ,  3.44426088435633e+00 , -6.99615591667867e-01 ,  5.41439548829936e+00 ,  2.46379124164586e+00 , -2.76022875458268e+00 ,  3.88950075000640e+00 ,  2.89497519604018e+00 , -3.81748968192835e+00 ,  4.50990478569222e+00 ,  2.81462848550707e+00 , -2.62517142845536e+00 ,  2.67328863694572e+00 ,  2.40143232345677e+00 , -3.77269637339072e+00 ,  1.80371844301910e+00 ,  1.99827799817643e+00 , -3.38865951847747e+00 ,  8.86721545958307e-01 ,  8.74097883787267e-01 , -4.32255042169857e+00 ,  1.07000828182024e+00 ,  3.21216994880678e+00 , -5.49997292122287e+00 ,  8.18760985472524e-01 ,  3.32918533840020e+00 , -3.36906334816240e+00 ,  6.91577442715154e-01 ,  4.20412887194558e+00 , -3.70112509965331e+00 ,  4.62063662171233e-02 ,  5.43409253977396e+00 , -2.39039017785424e+00 , -3.17099337302450e-01 ,  6.17010947430015e+00 , -4.46182928271480e+00 ,  9.86809181499275e-01 ,  6.43957436937118e+00 , -5.35888370672653e+00 ,  5.98110042337499e-01 ,  7.21795763445978e+00 , -6.23833250969378e+00 ,  3.60548245793384e+00 ,  6.73364430610127e+00 , -6.96021578799442e+00 ,  4.29774701856807e+00 ,  7.47564328502527e+00 , -6.74140398797900e+00 ,  3.18225753043178e+00 ,  5.50784930308555e+00 , -4.12875245539737e+00 ,  2.24621190954430e+00 ,  6.40966372395121e+00 , -4.80893655605122e+00 ,  3.20662718717156e+00 ,  7.24170225108268e+00 , -4.09508886188165e+00 ,  4.57548964325637e+00 ,  7.28281236262029e+00 )   5.65386573831414e+01
diff --git a/namd/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed-fit-forces/AutoDiff/test.restart.colvars.out b/namd/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed-fit-forces/AutoDiff/test.restart.colvars.out
new file mode 100644
index 000000000..d647ffabf
--- /dev/null
+++ b/namd/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed-fit-forces/AutoDiff/test.restart.colvars.out
@@ -0,0 +1,10271 @@
+colvars: ----------------------------------------------------------------------
+colvars: Please cite Fiorin et al, Mol Phys 2013:
+colvars:   https://doi.org/10.1080/00268976.2013.813594
+colvars: as well as all other papers listed below for individual features used.
+colvars: This version was built with the C++11 standard or higher.
+colvars: Summary of compile-time features available in this build:
+colvars:   - SMP parallelism: enabled (num. threads = 4)
+colvars:   - Multiple replicas: enabled (replica number 1 of 1)
+colvars:   - Lepton custom functions: available
+colvars:   - Tcl interpreter: available
+colvars: Called colvarcript::init_commands()
+colvars: Defined command "cv_addenergy", with help string:
+colvars: Add an energy to the MD engine (no effect in VMD)
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: E : float - Amount of energy to add
+colvars: Defined command "cv_bias", with help string:
+colvars: Prefix for bias-specific commands
+colvars: Defined command "cv_colvar", with help string:
+colvars: Prefix for colvar-specific commands
+colvars: Defined command "cv_config", with help string:
+colvars: Read configuration from the given string
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: conf : string - Configuration string
+colvars: Defined command "cv_configfile", with help string:
+colvars: Read configuration from a file
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: conf_file : string - Path to configuration file
+colvars: Defined command "cv_delete", with help string:
+colvars: Delete this Colvars module instance (VMD only)
+colvars: Defined command "cv_featurereport", with help string:
+colvars: Return a summary of Colvars features used so far and their citations
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: report : string - Feature report and citations
+colvars: 
+colvars: Defined command "cv_frame", with help string:
+colvars: Get or set current frame number (VMD only)
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: frame : integer - Frame number (optional)
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: frame : integer - Frame number
+colvars: 
+colvars: Defined command "cv_getatomappliedforces", with help string:
+colvars: Get the list of forces applied by Colvars to atoms
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: forces : array of arrays of floats - Atomic forces
+colvars: 
+colvars: Defined command "cv_getatomappliedforcesmax", with help string:
+colvars: Get the maximum norm of forces applied by Colvars to atoms
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: force : float - Maximum atomic force
+colvars: 
+colvars: Defined command "cv_getatomappliedforcesmaxid", with help string:
+colvars: Get the atom ID with the largest applied force
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: id : int - ID of the atom with the maximum atomic force
+colvars: 
+colvars: Defined command "cv_getatomappliedforcesrms", with help string:
+colvars: Get the root-mean-square norm of forces applied by Colvars to atoms
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: force : float - RMS atomic force
+colvars: 
+colvars: Defined command "cv_resetatomappliedforces", with help string:
+colvars: Reset forces applied by Colvars to atoms
+colvars: Defined command "cv_getatomids", with help string:
+colvars: Get the list of indices of atoms used in Colvars
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: indices : array of ints - Atom indices
+colvars: 
+colvars: Defined command "cv_getatomcharges", with help string:
+colvars: Get the list of charges of atoms used in Colvars
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: charges : array of floats - Atomic charges
+colvars: 
+colvars: Defined command "cv_getatommasses", with help string:
+colvars: Get the list of masses of atoms used in Colvars
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: masses : array of floats - Atomic masses
+colvars: 
+colvars: Defined command "cv_getatompositions", with help string:
+colvars: Get the list of cached positions of atoms used in Colvars
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: positions : array of arrays of floats - Atomic positions
+colvars: 
+colvars: Defined command "cv_getatomtotalforces", with help string:
+colvars: Get the list of cached total forces of atoms used in Colvars
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: forces : array of arrays of floats - Atomic total foces
+colvars: 
+colvars: Defined command "cv_getconfig", with help string:
+colvars: Get the module's configuration string read so far
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: conf : string - Current configuration string
+colvars: 
+colvars: Defined command "cv_getenergy", with help string:
+colvars: Get the current Colvars energy
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: E : float - Amount of energy (internal units)
+colvars: 
+colvars: Defined command "cv_getnumactiveatomgroups", with help string:
+colvars: Get the number of atom groups that currently have positive ref counts
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: count : integer - Total number of atom groups
+colvars: 
+colvars: Defined command "cv_getnumactiveatoms", with help string:
+colvars: Get the number of atoms that currently have positive ref counts
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: count : integer - Total number of atoms
+colvars: 
+colvars: Defined command "cv_getnumatoms", with help string:
+colvars: Get the number of requested atoms, including those not in use now
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: count : integer - Total number of atoms
+colvars: 
+colvars: Defined command "cv_getstepabsolute", with help string:
+colvars: Get the current step number of the simulation (including restarts)
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: step : int - Absolute step number
+colvars: 
+colvars: Defined command "cv_getsteprelative", with help string:
+colvars: Get the current step number from the start of this job
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: step : int - Relative step number
+colvars: 
+colvars: Defined command "cv_help", with help string:
+colvars: Get the help string of the Colvars scripting interface
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: command : string - Get the help string of this specific command (optional)
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: help : string - Help string
+colvars: 
+colvars: Defined command "cv_languageversion", with help string:
+colvars: Get the C++ language version number
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: version : string - C++ language version
+colvars: 
+colvars: Defined command "cv_list", with help string:
+colvars: Return a list of all variables or biases
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: param : string - "colvars" or "biases"; default is "colvars" (optional)
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: list : sequence of strings - List of elements
+colvars: 
+colvars: Defined command "cv_listcommands", with help string:
+colvars: Get the list of script functions, prefixed with "cv_", "colvar_" or "bias_"
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: list : sequence of strings - List of commands
+colvars: 
+colvars: Defined command "cv_listindexfiles", with help string:
+colvars: Get a list of the index files loaded in this session
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: list : sequence of strings - List of index file names
+colvars: 
+colvars: Defined command "cv_listinputfiles", with help string:
+colvars: Get a list of all input/configuration files loaded in this session
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: list : sequence of strings - List of file names
+colvars: 
+colvars: Defined command "cv_load", with help string:
+colvars: Load data from a state file into all matching colvars and biases
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: prefix : string - Path to existing state file or input prefix
+colvars: Defined command "cv_loadfromstring", with help string:
+colvars: Load state data from a string into all matching colvars and biases
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: buffer : string - String buffer containing the state information
+colvars: Defined command "cv_molid", with help string:
+colvars: Get or set the molecule ID on which Colvars is defined (VMD only)
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: molid : integer - New molecule ID; -1 means undefined (optional)
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: molid : integer - Current molecule ID
+colvars: 
+colvars: Defined command "cv_printframe", with help string:
+colvars: Return the values that would be written to colvars.traj
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: values : string - The values
+colvars: 
+colvars: Defined command "cv_printframelabels", with help string:
+colvars: Return the labels that would be written to colvars.traj
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: Labels : string - The labels
+colvars: 
+colvars: Defined command "cv_reset", with help string:
+colvars: Delete all internal configuration
+colvars: Defined command "cv_resetindexgroups", with help string:
+colvars: Clear the index groups loaded so far, allowing to replace them
+colvars: Defined command "cv_save", with help string:
+colvars: Change the prefix of all output files and save them
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: prefix : string - Output prefix with trailing ".colvars.state" gets removed)
+colvars: Defined command "cv_savetostring", with help string:
+colvars: Write the Colvars state to a string and return it
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: state : string - The saved state
+colvars: 
+colvars: Defined command "cv_targettemperature", with help string:
+colvars: Get/set target temperature, overriding internally what the MD engine reports
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: T : float - New target temperature in K (internal use) (optional)
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: T : float - Current target temperature in K
+colvars: 
+colvars: Defined command "cv_timestep", with help string:
+colvars: Get/set integration timestep, overriding internally what the MD engine reports
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: dt : float - New integration timestep in MD engine units (optional)
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: dt : float - Current integration timestep in MD engine units
+colvars: 
+colvars: Defined command "cv_units", with help string:
+colvars: Get or set the current Colvars unit system
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: units : string - The new unit system (optional)
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: units : string - The current unit system
+colvars: 
+colvars: Defined command "cv_update", with help string:
+colvars: Recalculate colvars and biases
+colvars: Defined command "cv_version", with help string:
+colvars: Get the Colvars Module version string
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: version : string - Colvars version
+colvars: 
+colvars: Defined command "colvar_addforce", with help string:
+colvars: Apply the given force onto this colvar (no effects outside run)
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: force : float or array - Applied force; must match colvar dimensionality
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: force : float or array - Applied force; matches colvar dimensionality
+colvars: 
+colvars: Defined command "colvar_communicateforces", with help string:
+colvars: Communicate bias forces from this colvar to atoms
+colvars: Defined command "colvar_cvcflags", with help string:
+colvars: Enable or disable individual components by setting their active flags
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: flags : integer array - Zero/nonzero value disables/enables the CVC
+colvars: Defined command "colvar_delete", with help string:
+colvars: Delete this colvar, along with all biases that depend on it
+colvars: Defined command "colvar_get", with help string:
+colvars: Get the value of the given feature for this colvar
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: feature : string - Name of the feature
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: state : 1/0 - State of the given feature
+colvars: 
+colvars: Defined command "colvar_getappliedforce", with help string:
+colvars: Return the total of the forces applied to this colvar
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: force : float - Applied force; matches the colvar dimensionality
+colvars: 
+colvars: Defined command "colvar_resetbiasforce", with help string:
+colvars: Return the total of the forces applied to this colvar
+colvars: Defined command "colvar_getatomgroups", with help string:
+colvars: Return the atom indices used by this colvar as a list of lists
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: groups : array of arrays of ints - Atom indices
+colvars: 
+colvars: Defined command "colvar_getatomids", with help string:
+colvars: Return the list of atom indices used by this colvar
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: indices : array of ints - Atom indices
+colvars: 
+colvars: Defined command "colvar_getconfig", with help string:
+colvars: Return the configuration string of this colvar
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: conf : string - Current configuration string
+colvars: 
+colvars: Defined command "colvar_getgradients", with help string:
+colvars: Return the atomic gradients of this colvar
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: gradients : array of arrays of floats - Atomic gradients
+colvars: 
+colvars: Defined command "colvar_gettotalforce", with help string:
+colvars: Return the sum of internal and external forces to this colvar
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: force : float - Total force; matches the colvar dimensionality
+colvars: 
+colvars: Defined command "colvar_getvolmapids", with help string:
+colvars: Return the list of volumetric map indices used by this colvar
+colvars: Defined command "colvar_help", with help string:
+colvars: Get a help summary or the help string of one colvar subcommand
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: command : string - Get the help string of this specific command (optional)
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: help : string - Help string
+colvars: 
+colvars: Defined command "colvar_modifycvcs", with help string:
+colvars: Modify configuration of individual components by passing string arguments
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: confs : sequence of strings - New configurations; empty strings are skipped
+colvars: Defined command "colvar_run_ave", with help string:
+colvars: Get the current running average of the value of this colvar
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: value : float or array - Averaged value; matches the colvar dimensionality
+colvars: 
+colvars: Defined command "colvar_set", with help string:
+colvars: Set the given feature of this colvar to a new value
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: feature : string - Name of the feature
+colvars: value : string - String representation of the new feature value
+colvars: Defined command "colvar_state", with help string:
+colvars: Print a string representation of the feature state of this colvar
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: state : string - The feature state
+colvars: 
+colvars: Defined command "colvar_type", with help string:
+colvars: Get the type description of this colvar
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: type : string - Type description
+colvars: 
+colvars: Defined command "colvar_update", with help string:
+colvars: Recompute this colvar and return its up-to-date value
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: value : float or array - Current value; matches the colvar dimensionality
+colvars: 
+colvars: Defined command "colvar_value", with help string:
+colvars: Get the current value of this colvar
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: value : float or array - Current value; matches the colvar dimensionality
+colvars: 
+colvars: Defined command "colvar_width", with help string:
+colvars: Get the width of this colvar
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: width : float - Value of the width
+colvars: 
+colvars: Defined command "bias_bin", with help string:
+colvars: Get the current grid bin index (flattened if more than 1d)
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: bin : integer - Bin index
+colvars: 
+colvars: Defined command "bias_bincount", with help string:
+colvars: Get the number of samples at the given grid bin (1D ABF only for now)
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: index : integer - Grid index; defaults to current bin (optional)
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: samples : integer - Number of samples
+colvars: 
+colvars: Defined command "bias_local_sample_count", with help string:
+colvars: Get the number of samples around the current binsamples : integer - Number of samples
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: radius : integer - Sum over radius bins around current bin (optional)
+colvars: Defined command "bias_binnum", with help string:
+colvars: Get the total number of grid points of this bias (1D ABF only for now)
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: Bins : integer - Number of grid points
+colvars: 
+colvars: Defined command "bias_delete", with help string:
+colvars: Delete this bias
+colvars: Defined command "bias_energy", with help string:
+colvars: Get the current energy of this bias
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: E : float - Energy value
+colvars: 
+colvars: Defined command "bias_get", with help string:
+colvars: Get the value of the given feature for this bias
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: feature : string - Name of the feature
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: state : 1/0 - State of the given feature
+colvars: 
+colvars: Defined command "bias_getconfig", with help string:
+colvars: Return the configuration string of this bias
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: conf : string - Current configuration string
+colvars: 
+colvars: Defined command "bias_help", with help string:
+colvars: Get a help summary or the help string of one bias subcommand
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: command : string - Get the help string of this specific command (optional)
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: help : string - Help string
+colvars: 
+colvars: Defined command "bias_load", with help string:
+colvars: Load data into this bias
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: prefix : string - Read from a file with this name or prefix
+colvars: Defined command "bias_loadfromstring", with help string:
+colvars: Load state data into this bias from a string
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: buffer : string - String buffer containing the state information
+colvars: Defined command "bias_save", with help string:
+colvars: Save data from this bias into a file with the given prefix
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: prefix : string - Prefix for the state file of this bias
+colvars: Defined command "bias_savetostring", with help string:
+colvars: Save data from this bias into a string and return it
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: state : string - The bias state
+colvars: 
+colvars: Defined command "bias_set", with help string:
+colvars: Set the given feature of this bias to a new value
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: feature : string - Name of the feature
+colvars: value : string - String representation of the new feature value
+colvars: Defined command "bias_share", with help string:
+colvars: Share bias information with other replicas (multiple-walker scheme)
+colvars: Defined command "bias_state", with help string:
+colvars: Print a string representation of the feature state of this bias
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: state : string - String representation of the bias features
+colvars: 
+colvars: Defined command "bias_type", with help string:
+colvars: Print the type of this bias object
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: type : string - Type of this bias object (e.g. metadynamics)
+colvars: 
+colvars: Defined command "bias_update", with help string:
+colvars: Recompute this bias and return its up-to-date energy
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: E : float - Energy value
+colvars: 
+colvars: Redefining the Tcl "cv" command to the new script interface.
+colvars: The restart output state file will be "test.restart.tmp.colvars.state".
+colvars: The final output state file will be "test.restart.colvars.state".
+colvars: Called script run with 3 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "configfile"
+colvars: configfile
+colvars: Using simple-cast script::obj_to_str(): result = "test.in"
+colvars: test.in
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "configfile"
+colvars: Executing script function "cv_configfile"
+colvars: Using simple-cast script::obj_to_str(): result = "test.in"
+colvars: ----------------------------------------------------------------------
+colvars: Reading new configuration from file "test.in":
+colvars: Looking for the keyword "logLevel" and its value.
+colvars: Keyword "logLevel" not found.
+colvars: Looking for the keyword "units" and its value.
+colvars: Keyword "units" not found.
+colvars: # units = "" [default]
+colvars: Looking for the keyword "indexFile" and its value.
+colvars: Keyword value = "index.ndx".
+colvars: # indexFile = "index.ndx"
+colvars: The following index groups are currently defined:
+colvars:   Protein (104 atoms)
+colvars:   Protein_noH (51 atoms)
+colvars:   Protein_Backbone (40 atoms)
+colvars:   Protein_C-alpha (10 atoms)
+colvars:   RMSD_atoms (10 atoms)
+colvars:   Protein_C-alpha_1_2 (2 atoms)
+colvars:   Protein_C-alpha_9_10 (2 atoms)
+colvars:   Protein_C-alpha_1 (1 atoms)
+colvars:   group1 (4 atoms)
+colvars:   Protein_C-alpha_2 (1 atoms)
+colvars:   group2 (4 atoms)
+colvars:   Protein_C-alpha_3 (1 atoms)
+colvars:   group3 (4 atoms)
+colvars:   Protein_C-alpha_4 (1 atoms)
+colvars:   group4 (4 atoms)
+colvars:   Protein_C-alpha_5 (1 atoms)
+colvars:   group5 (4 atoms)
+colvars:   Protein_C-alpha_6 (1 atoms)
+colvars:   group6 (4 atoms)
+colvars:   Protein_C-alpha_7 (1 atoms)
+colvars:   group7 (4 atoms)
+colvars:   Protein_C-alpha_8 (1 atoms)
+colvars:   group8 (4 atoms)
+colvars:   Protein_C-alpha_9 (1 atoms)
+colvars:   group9 (4 atoms)
+colvars:   Protein_C-alpha_10 (1 atoms)
+colvars:   group10 (4 atoms)
+colvars:   heavy_atoms (51 atoms)
+colvars: Looking for the keyword "indexFile" and its value.
+colvars: Keyword "indexFile" not found.
+colvars: Looking for the keyword "smp" and its value.
+colvars: Keyword "smp" not found.
+colvars: # smp = on [default]
+colvars: Looking for the keyword "analysis" and its value.
+colvars: Keyword "analysis" not found.
+colvars: Looking for the keyword "debugGradientsStepSize" and its value.
+colvars: Keyword "debugGradientsStepSize" not found.
+colvars: Looking for the keyword "monitorEigenvalueCrossing" and its value.
+colvars: Keyword "monitorEigenvalueCrossing" not found.
+colvars: Looking for the keyword "eigenvalueCrossingThreshold" and its value.
+colvars: Keyword "eigenvalueCrossingThreshold" not found.
+colvars: Looking for the keyword "colvarsTrajFrequency" and its value.
+colvars: Keyword value = "1".
+colvars: Looking for the keyword "colvarsTrajFrequency" and its value.
+colvars: Keyword "colvarsTrajFrequency" not found.
+colvars: # colvarsTrajFrequency = 1
+colvars: Looking for the keyword "colvarsRestartFrequency" and its value.
+colvars: Keyword value = "10".
+colvars: Looking for the keyword "colvarsRestartFrequency" and its value.
+colvars: Keyword "colvarsRestartFrequency" not found.
+colvars: # colvarsRestartFrequency = 10
+colvars: Looking for the keyword "scriptedColvarForces" and its value.
+colvars: Keyword "scriptedColvarForces" not found.
+colvars: # scriptedColvarForces = off [default]
+colvars: Looking for the keyword "scriptingAfterBiases" and its value.
+colvars: Keyword "scriptingAfterBiases" not found.
+colvars: # scriptingAfterBiases = off [default]
+colvars: Looking for the keyword "sourceTclFile" and its value.
+colvars: Keyword "sourceTclFile" not found.
+colvars: # sourceTclFile = "" [default]
+colvars: Initializing the collective variables.
+colvars: Looking for the keyword "colvar" and its value.
+colvars: Keyword value = "
+colvars:     name one
+colvars:     outputAppliedForce on
+colvars:     width 0.5
+colvars:     distanceDir {
+colvars:         scalable off
+colvars:         group1 {
+colvars:             indexGroup group1
+colvars:             centerToReference yes
+colvars:             rotateToReference yes
+colvars:             fittingGroup {
+colvars:                 indexGroup heavy_atoms
+colvars:             }
+colvars:             refPositionsFile heavy_atoms_refpos.xyz
+colvars:         }
+colvars:         group2 {
+colvars:             indexGroup group2
+colvars:             centerToReference yes
+colvars:             rotateToReference yes
+colvars:             fittingGroup {
+colvars:                 indexGroup heavy_atoms
+colvars:             }
+colvars:             refPositionsFile heavy_atoms_refpos.xyz
+colvars:         }
+colvars:     }
+colvars: ".
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new collective variable.
+colvars:   Looking for the keyword "name" and its value.
+colvars:   Keyword value = "one".
+colvars:   Looking for the keyword "name" and its value.
+colvars:   Keyword "name" not found.
+colvars:   # name = "one"
+colvars:   Looking for the keyword "alchFLambda" and its value.
+colvars:   Keyword "alchFLambda" not found.
+colvars:   Looking for the keyword "alchLambda" and its value.
+colvars:   Keyword "alchLambda" not found.
+colvars:   Looking for the keyword "alpha" and its value.
+colvars:   Keyword "alpha" not found.
+colvars:   Looking for the keyword "angle" and its value.
+colvars:   Keyword "angle" not found.
+colvars:   Looking for the keyword "aspath" and its value.
+colvars:   Keyword "aspath" not found.
+colvars:   Looking for the keyword "aspathCV" and its value.
+colvars:   Keyword "aspathCV" not found.
+colvars:   Looking for the keyword "azpath" and its value.
+colvars:   Keyword "azpath" not found.
+colvars:   Looking for the keyword "azpathCV" and its value.
+colvars:   Keyword "azpathCV" not found.
+colvars:   Looking for the keyword "cartesian" and its value.
+colvars:   Keyword "cartesian" not found.
+colvars:   Looking for the keyword "coordNum" and its value.
+colvars:   Keyword "coordNum" not found.
+colvars:   Looking for the keyword "customColvar" and its value.
+colvars:   Keyword "customColvar" not found.
+colvars:   Looking for the keyword "dihedral" and its value.
+colvars:   Keyword "dihedral" not found.
+colvars:   Looking for the keyword "dihedralPC" and its value.
+colvars:   Keyword "dihedralPC" not found.
+colvars:   Looking for the keyword "dipoleAngle" and its value.
+colvars:   Keyword "dipoleAngle" not found.
+colvars:   Looking for the keyword "dipoleMagnitude" and its value.
+colvars:   Keyword "dipoleMagnitude" not found.
+colvars:   Looking for the keyword "distance" and its value.
+colvars:   Keyword "distance" not found.
+colvars:   Looking for the keyword "distanceDir" and its value.
+colvars:   Keyword value = "
+colvars:         scalable off
+colvars:         group1 {
+colvars:             indexGroup group1
+colvars:             centerToReference yes
+colvars:             rotateToReference yes
+colvars:             fittingGroup {
+colvars:                 indexGroup heavy_atoms
+colvars:             }
+colvars:             refPositionsFile heavy_atoms_refpos.xyz
+colvars:         }
+colvars:         group2 {
+colvars:             indexGroup group2
+colvars:             centerToReference yes
+colvars:             rotateToReference yes
+colvars:             fittingGroup {
+colvars:                 indexGroup heavy_atoms
+colvars:             }
+colvars:             refPositionsFile heavy_atoms_refpos.xyz
+colvars:         }
+colvars: ".
+colvars:   Initializing a new "distanceDir" component, with configuration:
+colvars: 
+colvars:         scalable off
+colvars:         group1 {
+colvars:             indexGroup group1
+colvars:             centerToReference yes
+colvars:             rotateToReference yes
+colvars:             fittingGroup {
+colvars:                 indexGroup heavy_atoms
+colvars:             }
+colvars:             refPositionsFile heavy_atoms_refpos.xyz
+colvars:         }
+colvars:         group2 {
+colvars:             indexGroup group2
+colvars:             centerToReference yes
+colvars:             rotateToReference yes
+colvars:             fittingGroup {
+colvars:                 indexGroup heavy_atoms
+colvars:             }
+colvars:             refPositionsFile heavy_atoms_refpos.xyz
+colvars:         }
+colvars:   DEPS: uninitialized colvar component enabling "active"
+colvars:   DEPS: feature "active" in uninitialized colvar component enabled, ref_count = 1.
+colvars:   DEPS: uninitialized colvar component enabling "explicit_gradient"
+colvars:   explicit_gradient requires exclude scalable_calculation
+colvars:   explicit_gradient requires exclude scalable_calculation_of_centers_of_mass
+colvars:   DEPS: feature "explicit_gradient" in uninitialized colvar component enabled, ref_count = 1.
+colvars:   DEPS: uninitialized colvar component enabling "use_minimum-image_with_PBCs"
+colvars:   DEPS: feature "use_minimum-image_with_PBCs" in uninitialized colvar component enabled, ref_count = 1.
+colvars:   DEPS: unnamed cvc of type "distance" enabling "defined_lower_boundary"
+colvars:   DEPS: feature "defined_lower_boundary" in unnamed cvc of type "distance" enabled, ref_count = 1.
+colvars:   DEPS: unnamed cvc of type "distance" enabling "function_of_centers_of_mass"
+colvars:   DEPS: feature "function_of_centers_of_mass" in unnamed cvc of type "distance" enabled, ref_count = 1.
+colvars:   DEPS: unnamed cvc of type "distanceDir" enabling "function_of_centers_of_mass"
+colvars:   DEPS: disabling feature "explicit_gradient" in unnamed cvc of type "distanceDir"
+colvars:     Initializing cvc base object.
+colvars:     Looking for the keyword "name" and its value.
+colvars:     Keyword "name" not found.
+colvars:     # name = "" [default]
+colvars:     Looking for the keyword "componentCoeff" and its value.
+colvars:     Keyword "componentCoeff" not found.
+colvars:     # componentCoeff = 1 [default]
+colvars:     Looking for the keyword "componentExp" and its value.
+colvars:     Keyword "componentExp" not found.
+colvars:     # componentExp = 1 [default]
+colvars:     Looking for the keyword "period" and its value.
+colvars:     Keyword "period" not found.
+colvars:     # period = 0 [default]
+colvars:     Looking for the keyword "wrapAround" and its value.
+colvars:     Keyword "wrapAround" not found.
+colvars:     # wrapAround = 0 [default]
+colvars:     Looking for the keyword "debugGradients" and its value.
+colvars:     Keyword "debugGradients" not found.
+colvars:     DEPS: disabling feature "debug_gradient" in unnamed cvc of type "distanceDir"
+colvars:     Looking for the keyword "forceNoPBC" and its value.
+colvars:     Keyword "forceNoPBC" not found.
+colvars:     # forceNoPBC = off [default]
+colvars:     DEPS: unnamed cvc of type "distanceDir" enabling "use_minimum-image_with_PBCs"
+colvars:     Looking for the keyword "scalable" and its value.
+colvars:     Keyword value = "off".
+colvars:     Looking for the keyword "scalable" and its value.
+colvars:     Keyword "scalable" not found.
+colvars:     # scalable = off
+colvars:     Done initializing cvc base object.
+colvars:     Looking for the keyword "group1" and its value.
+colvars:     Keyword value = "
+colvars:             indexGroup group1
+colvars:             centerToReference yes
+colvars:             rotateToReference yes
+colvars:             fittingGroup {
+colvars:                 indexGroup heavy_atoms
+colvars:             }
+colvars:             refPositionsFile heavy_atoms_refpos.xyz
+colvars: ".
+colvars:       Initializing atom group "group1".
+colvars:       Looking for the keyword "name" and its value.
+colvars:       Keyword "name" not found.
+colvars:       # name = "" [default]
+colvars:       Looking for the keyword "centerToOrigin" and its value.
+colvars:       Keyword "centerToOrigin" not found.
+colvars:       # centerToOrigin = off [default]
+colvars:       DEPS: disabling feature "center_to_origin" in atom group group1
+colvars:       Looking for the keyword "centerReference" and its value.
+colvars:       Keyword "centerReference" not found.
+colvars:       DEPS: disabling feature "center_to_reference" in atom group group1
+colvars:       Looking for the keyword "centerToReference" and its value.
+colvars:       Keyword value = "yes".
+colvars:       Looking for the keyword "centerToReference" and its value.
+colvars:       Keyword "centerToReference" not found.
+colvars:       # centerToReference = on
+colvars:       DEPS: atom group group1 enabling "center_to_reference"
+colvars:       DEPS: feature "center_to_reference" in atom group group1 enabled, ref_count = 1.
+colvars:       Looking for the keyword "rotateReference" and its value.
+colvars:       Keyword "rotateReference" not found.
+colvars:       DEPS: disabling feature "rotate_to_origin" in atom group group1
+colvars:       Looking for the keyword "rotateToReference" and its value.
+colvars:       Keyword value = "yes".
+colvars:       Looking for the keyword "rotateToReference" and its value.
+colvars:       Keyword "rotateToReference" not found.
+colvars:       # rotateToReference = on
+colvars:       DEPS: atom group group1 enabling "rotate_to_origin"
+colvars:       DEPS: feature "rotate_to_origin" in atom group group1 enabled, ref_count = 1.
+colvars:       Looking for the keyword "atomsOfGroup" and its value.
+colvars:       Keyword "atomsOfGroup" not found.
+colvars:       # atomsOfGroup = "" [default]
+colvars:       Looking for the keyword "atomNumbers" and its value.
+colvars:       Keyword "atomNumbers" not found.
+colvars:       Looking for the keyword "indexGroup" and its value.
+colvars:       Keyword value = "group1".
+colvars:       Looking for the keyword "indexGroup" and its value.
+colvars:       Keyword "indexGroup" not found.
+colvars:       # indexGroup = "group1"
+colvars:       Adding atom 1 for collective variables calculation.
+colvars:       Adding atom 4 for collective variables calculation.
+colvars:       Adding atom 10 for collective variables calculation.
+colvars:       Adding atom 11 for collective variables calculation.
+colvars:       Looking for the keyword "atomNumbersRange" and its value.
+colvars:       Keyword "atomNumbersRange" not found.
+colvars:       Looking for the keyword "psfSegID" and its value.
+colvars:       Keyword "psfSegID" not found.
+colvars:       # psfSegID =  [default]
+colvars:       Looking for the keyword "atomNameResidueRange" and its value.
+colvars:       Keyword "atomNameResidueRange" not found.
+colvars:       Looking for the keyword "atomsFile" and its value.
+colvars:       Keyword "atomsFile" not found.
+colvars:       # atomsFile = "" [default]
+colvars:       Looking for the keyword "dummyAtom" and its value.
+colvars:       Keyword "dummyAtom" not found.
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       Looking for the keyword "enableForces" and its value.
+colvars:       Keyword "enableForces" not found.
+colvars:       Looking for the keyword "refPositionsGroup" and its value.
+colvars:       Keyword "refPositionsGroup" not found.
+colvars:       Looking for the keyword "fittingGroup" and its value.
+colvars:       Keyword value = "
+colvars:                 indexGroup heavy_atoms
+colvars: ".
+colvars:       Within atom group "group1":
+colvars:       Initializing atom group "fittingGroup".
+colvars:       Looking for the keyword "name" and its value.
+colvars:       Keyword "name" not found.
+colvars:       # name = "" [default]
+colvars:       Looking for the keyword "centerToOrigin" and its value.
+colvars:       Keyword "centerToOrigin" not found.
+colvars:       # centerToOrigin = off [default]
+colvars:       DEPS: disabling feature "center_to_origin" in atom group fittingGroup
+colvars:       Looking for the keyword "centerReference" and its value.
+colvars:       Keyword "centerReference" not found.
+colvars:       DEPS: disabling feature "center_to_reference" in atom group fittingGroup
+colvars:       Looking for the keyword "centerToReference" and its value.
+colvars:       Keyword "centerToReference" not found.
+colvars:       # centerToReference = off [default]
+colvars:       DEPS: disabling feature "center_to_reference" in atom group fittingGroup
+colvars:       Looking for the keyword "rotateReference" and its value.
+colvars:       Keyword "rotateReference" not found.
+colvars:       DEPS: disabling feature "rotate_to_origin" in atom group fittingGroup
+colvars:       Looking for the keyword "rotateToReference" and its value.
+colvars:       Keyword "rotateToReference" not found.
+colvars:       # rotateToReference = off [default]
+colvars:       DEPS: disabling feature "rotate_to_origin" in atom group fittingGroup
+colvars:       Looking for the keyword "atomsOfGroup" and its value.
+colvars:       Keyword "atomsOfGroup" not found.
+colvars:       # atomsOfGroup = "" [default]
+colvars:       Looking for the keyword "atomNumbers" and its value.
+colvars:       Keyword "atomNumbers" not found.
+colvars:       Looking for the keyword "indexGroup" and its value.
+colvars:       Keyword value = "heavy_atoms".
+colvars:       Looking for the keyword "indexGroup" and its value.
+colvars:       Keyword "indexGroup" not found.
+colvars:       # indexGroup = "heavy_atoms"
+colvars:       Adding atom 6 for collective variables calculation.
+colvars:       Adding atom 12 for collective variables calculation.
+colvars:       Adding atom 14 for collective variables calculation.
+colvars:       Adding atom 16 for collective variables calculation.
+colvars:       Adding atom 20 for collective variables calculation.
+colvars:       Adding atom 21 for collective variables calculation.
+colvars:       Adding atom 22 for collective variables calculation.
+colvars:       Adding atom 24 for collective variables calculation.
+colvars:       Adding atom 26 for collective variables calculation.
+colvars:       Adding atom 30 for collective variables calculation.
+colvars:       Adding atom 31 for collective variables calculation.
+colvars:       Adding atom 32 for collective variables calculation.
+colvars:       Adding atom 34 for collective variables calculation.
+colvars:       Adding atom 36 for collective variables calculation.
+colvars:       Adding atom 40 for collective variables calculation.
+colvars:       Adding atom 41 for collective variables calculation.
+colvars:       Adding atom 42 for collective variables calculation.
+colvars:       Adding atom 44 for collective variables calculation.
+colvars:       Adding atom 46 for collective variables calculation.
+colvars:       Adding atom 50 for collective variables calculation.
+colvars:       Adding atom 51 for collective variables calculation.
+colvars:       Adding atom 52 for collective variables calculation.
+colvars:       Adding atom 54 for collective variables calculation.
+colvars:       Adding atom 56 for collective variables calculation.
+colvars:       Adding atom 60 for collective variables calculation.
+colvars:       Adding atom 61 for collective variables calculation.
+colvars:       Adding atom 62 for collective variables calculation.
+colvars:       Adding atom 64 for collective variables calculation.
+colvars:       Adding atom 66 for collective variables calculation.
+colvars:       Adding atom 70 for collective variables calculation.
+colvars:       Adding atom 71 for collective variables calculation.
+colvars:       Adding atom 72 for collective variables calculation.
+colvars:       Adding atom 74 for collective variables calculation.
+colvars:       Adding atom 76 for collective variables calculation.
+colvars:       Adding atom 80 for collective variables calculation.
+colvars:       Adding atom 81 for collective variables calculation.
+colvars:       Adding atom 82 for collective variables calculation.
+colvars:       Adding atom 84 for collective variables calculation.
+colvars:       Adding atom 86 for collective variables calculation.
+colvars:       Adding atom 90 for collective variables calculation.
+colvars:       Adding atom 91 for collective variables calculation.
+colvars:       Adding atom 92 for collective variables calculation.
+colvars:       Adding atom 93 for collective variables calculation.
+colvars:       Adding atom 94 for collective variables calculation.
+colvars:       Adding atom 97 for collective variables calculation.
+colvars:       Adding atom 99 for collective variables calculation.
+colvars:       Adding atom 101 for collective variables calculation.
+colvars:       Looking for the keyword "atomNumbersRange" and its value.
+colvars:       Keyword "atomNumbersRange" not found.
+colvars:       Looking for the keyword "psfSegID" and its value.
+colvars:       Keyword "psfSegID" not found.
+colvars:       # psfSegID =  [default]
+colvars:       Looking for the keyword "atomNameResidueRange" and its value.
+colvars:       Keyword "atomNameResidueRange" not found.
+colvars:       Looking for the keyword "atomsFile" and its value.
+colvars:       Keyword "atomsFile" not found.
+colvars:       # atomsFile = "" [default]
+colvars:       Looking for the keyword "dummyAtom" and its value.
+colvars:       Keyword "dummyAtom" not found.
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       Looking for the keyword "enableForces" and its value.
+colvars:       Keyword "enableForces" not found.
+colvars:       Looking for the keyword "enableFitGradients" and its value.
+colvars:       Keyword "enableFitGradients" not found.
+colvars:       # enableFitGradients = on [default]
+colvars:       Looking for the keyword "printAtomIDs" and its value.
+colvars:       Keyword "printAtomIDs" not found.
+colvars:       # printAtomIDs = off [default]
+colvars:       Done initializing atom group "fittingGroup".
+colvars:       Atom group "fittingGroup" defined with 51 atoms requested: total mass = 674.397, total charge = -7.64.
+colvars:       Configuration string for "fittingGroup": "
+colvars: 
+colvars:                 indexGroup heavy_atoms
+colvars: ".
+colvars:       DEPS: atom group group1 enabling "fitting_group"
+colvars:       DEPS: feature "fitting_group" in atom group group1 enabled, ref_count = 1.
+colvars:       Looking for the keyword "refPositions" and its value.
+colvars:       Keyword "refPositions" not found.
+colvars:       # refPositions =  [default]
+colvars:       Looking for the keyword "refPositionsFile" and its value.
+colvars:       Keyword value = "heavy_atoms_refpos.xyz".
+colvars:       Looking for the keyword "refPositionsFile" and its value.
+colvars:       Keyword "refPositionsFile" not found.
+colvars:       # refPositionsFile = "heavy_atoms_refpos.xyz"
+colvars:       Looking for the keyword "refPositionsCol" and its value.
+colvars:       Keyword "refPositionsCol" not found.
+colvars:       # refPositionsCol = "" [default]
+colvars:       Warning: beginning from 2019-11-26 the XYZ file reader assumes Angstrom units.
+colvars:       Warning: atom group "group1" will be aligned to a fixed orientation given by the reference positions provided.  If the internal structure of the group changes too much (i.e. its RMSD is comparable to its radius of gyration), the optimal rotation and its gradients may become discontinuous.  If that happens, use fittingGroup (or a different definition for it if already defined) to align the coordinates.
+colvars:       Looking for the keyword "enableFitGradients" and its value.
+colvars:       Keyword "enableFitGradients" not found.
+colvars:       # enableFitGradients = on [default]
+colvars:       DEPS: atom group group1 enabling "fit_gradients"
+colvars:       fit_gradients requires self explicit_atom_gradient
+colvars:       DEPS: atom group group1 enabling "explicit_atom_gradient"
+colvars:       DEPS: feature "explicit_atom_gradient" in atom group group1 enabled, ref_count = 1.
+colvars:       DEPS: feature "fit_gradients" in atom group group1 enabled, ref_count = 1.
+colvars:       Looking for the keyword "printAtomIDs" and its value.
+colvars:       Keyword "printAtomIDs" not found.
+colvars:       # printAtomIDs = off [default]
+colvars:       Done initializing atom group "group1".
+colvars:       Atom group "group1" defined with 4 atoms requested: total mass = 54.028, total charge = -0.72.
+colvars:       DEPS: unnamed cvc of type "distanceDir" enabling "explicit_atom_groups"
+colvars:       DEPS: feature "explicit_atom_groups" in unnamed cvc of type "distanceDir" enabled, ref_count = 1.
+colvars:       Configuration string for "group1": "
+colvars: 
+colvars:             indexGroup group1
+colvars:             centerToReference yes
+colvars:             rotateToReference yes
+colvars:             fittingGroup {
+colvars:                 indexGroup heavy_atoms
+colvars:             }
+colvars:             refPositionsFile heavy_atoms_refpos.xyz
+colvars: ".
+colvars:     Looking for the keyword "group2" and its value.
+colvars:     Keyword value = "
+colvars:             indexGroup group2
+colvars:             centerToReference yes
+colvars:             rotateToReference yes
+colvars:             fittingGroup {
+colvars:                 indexGroup heavy_atoms
+colvars:             }
+colvars:             refPositionsFile heavy_atoms_refpos.xyz
+colvars: ".
+colvars:       Initializing atom group "group2".
+colvars:       Looking for the keyword "name" and its value.
+colvars:       Keyword "name" not found.
+colvars:       # name = "" [default]
+colvars:       Looking for the keyword "centerToOrigin" and its value.
+colvars:       Keyword "centerToOrigin" not found.
+colvars:       # centerToOrigin = off [default]
+colvars:       DEPS: disabling feature "center_to_origin" in atom group group2
+colvars:       Looking for the keyword "centerReference" and its value.
+colvars:       Keyword "centerReference" not found.
+colvars:       DEPS: disabling feature "center_to_reference" in atom group group2
+colvars:       Looking for the keyword "centerToReference" and its value.
+colvars:       Keyword value = "yes".
+colvars:       Looking for the keyword "centerToReference" and its value.
+colvars:       Keyword "centerToReference" not found.
+colvars:       # centerToReference = on
+colvars:       DEPS: atom group group2 enabling "center_to_reference"
+colvars:       DEPS: feature "center_to_reference" in atom group group2 enabled, ref_count = 1.
+colvars:       Looking for the keyword "rotateReference" and its value.
+colvars:       Keyword "rotateReference" not found.
+colvars:       DEPS: disabling feature "rotate_to_origin" in atom group group2
+colvars:       Looking for the keyword "rotateToReference" and its value.
+colvars:       Keyword value = "yes".
+colvars:       Looking for the keyword "rotateToReference" and its value.
+colvars:       Keyword "rotateToReference" not found.
+colvars:       # rotateToReference = on
+colvars:       DEPS: atom group group2 enabling "rotate_to_origin"
+colvars:       DEPS: feature "rotate_to_origin" in atom group group2 enabled, ref_count = 1.
+colvars:       Looking for the keyword "atomsOfGroup" and its value.
+colvars:       Keyword "atomsOfGroup" not found.
+colvars:       # atomsOfGroup = "" [default]
+colvars:       Looking for the keyword "atomNumbers" and its value.
+colvars:       Keyword "atomNumbers" not found.
+colvars:       Looking for the keyword "indexGroup" and its value.
+colvars:       Keyword value = "group2".
+colvars:       Looking for the keyword "indexGroup" and its value.
+colvars:       Keyword "indexGroup" not found.
+colvars:       # indexGroup = "group2"
+colvars:       Looking for the keyword "atomNumbersRange" and its value.
+colvars:       Keyword "atomNumbersRange" not found.
+colvars:       Looking for the keyword "psfSegID" and its value.
+colvars:       Keyword "psfSegID" not found.
+colvars:       # psfSegID =  [default]
+colvars:       Looking for the keyword "atomNameResidueRange" and its value.
+colvars:       Keyword "atomNameResidueRange" not found.
+colvars:       Looking for the keyword "atomsFile" and its value.
+colvars:       Keyword "atomsFile" not found.
+colvars:       # atomsFile = "" [default]
+colvars:       Looking for the keyword "dummyAtom" and its value.
+colvars:       Keyword "dummyAtom" not found.
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       Looking for the keyword "enableForces" and its value.
+colvars:       Keyword "enableForces" not found.
+colvars:       Looking for the keyword "refPositionsGroup" and its value.
+colvars:       Keyword "refPositionsGroup" not found.
+colvars:       Looking for the keyword "fittingGroup" and its value.
+colvars:       Keyword value = "
+colvars:                 indexGroup heavy_atoms
+colvars: ".
+colvars:       Within atom group "group2":
+colvars:       Initializing atom group "fittingGroup".
+colvars:       Looking for the keyword "name" and its value.
+colvars:       Keyword "name" not found.
+colvars:       # name = "" [default]
+colvars:       Looking for the keyword "centerToOrigin" and its value.
+colvars:       Keyword "centerToOrigin" not found.
+colvars:       # centerToOrigin = off [default]
+colvars:       DEPS: disabling feature "center_to_origin" in atom group fittingGroup
+colvars:       Looking for the keyword "centerReference" and its value.
+colvars:       Keyword "centerReference" not found.
+colvars:       DEPS: disabling feature "center_to_reference" in atom group fittingGroup
+colvars:       Looking for the keyword "centerToReference" and its value.
+colvars:       Keyword "centerToReference" not found.
+colvars:       # centerToReference = off [default]
+colvars:       DEPS: disabling feature "center_to_reference" in atom group fittingGroup
+colvars:       Looking for the keyword "rotateReference" and its value.
+colvars:       Keyword "rotateReference" not found.
+colvars:       DEPS: disabling feature "rotate_to_origin" in atom group fittingGroup
+colvars:       Looking for the keyword "rotateToReference" and its value.
+colvars:       Keyword "rotateToReference" not found.
+colvars:       # rotateToReference = off [default]
+colvars:       DEPS: disabling feature "rotate_to_origin" in atom group fittingGroup
+colvars:       Looking for the keyword "atomsOfGroup" and its value.
+colvars:       Keyword "atomsOfGroup" not found.
+colvars:       # atomsOfGroup = "" [default]
+colvars:       Looking for the keyword "atomNumbers" and its value.
+colvars:       Keyword "atomNumbers" not found.
+colvars:       Looking for the keyword "indexGroup" and its value.
+colvars:       Keyword value = "heavy_atoms".
+colvars:       Looking for the keyword "indexGroup" and its value.
+colvars:       Keyword "indexGroup" not found.
+colvars:       # indexGroup = "heavy_atoms"
+colvars:       Looking for the keyword "atomNumbersRange" and its value.
+colvars:       Keyword "atomNumbersRange" not found.
+colvars:       Looking for the keyword "psfSegID" and its value.
+colvars:       Keyword "psfSegID" not found.
+colvars:       # psfSegID =  [default]
+colvars:       Looking for the keyword "atomNameResidueRange" and its value.
+colvars:       Keyword "atomNameResidueRange" not found.
+colvars:       Looking for the keyword "atomsFile" and its value.
+colvars:       Keyword "atomsFile" not found.
+colvars:       # atomsFile = "" [default]
+colvars:       Looking for the keyword "dummyAtom" and its value.
+colvars:       Keyword "dummyAtom" not found.
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       Looking for the keyword "enableForces" and its value.
+colvars:       Keyword "enableForces" not found.
+colvars:       Looking for the keyword "enableFitGradients" and its value.
+colvars:       Keyword "enableFitGradients" not found.
+colvars:       # enableFitGradients = on [default]
+colvars:       Looking for the keyword "printAtomIDs" and its value.
+colvars:       Keyword "printAtomIDs" not found.
+colvars:       # printAtomIDs = off [default]
+colvars:       Done initializing atom group "fittingGroup".
+colvars:       Atom group "fittingGroup" defined with 51 atoms requested: total mass = 674.397, total charge = -7.64.
+colvars:       Configuration string for "fittingGroup": "
+colvars: 
+colvars:                 indexGroup heavy_atoms
+colvars: ".
+colvars:       DEPS: atom group group2 enabling "fitting_group"
+colvars:       DEPS: feature "fitting_group" in atom group group2 enabled, ref_count = 1.
+colvars:       Looking for the keyword "refPositions" and its value.
+colvars:       Keyword "refPositions" not found.
+colvars:       # refPositions =  [default]
+colvars:       Looking for the keyword "refPositionsFile" and its value.
+colvars:       Keyword value = "heavy_atoms_refpos.xyz".
+colvars:       Looking for the keyword "refPositionsFile" and its value.
+colvars:       Keyword "refPositionsFile" not found.
+colvars:       # refPositionsFile = "heavy_atoms_refpos.xyz"
+colvars:       Looking for the keyword "refPositionsCol" and its value.
+colvars:       Keyword "refPositionsCol" not found.
+colvars:       # refPositionsCol = "" [default]
+colvars:       Warning: atom group "group2" will be aligned to a fixed orientation given by the reference positions provided.  If the internal structure of the group changes too much (i.e. its RMSD is comparable to its radius of gyration), the optimal rotation and its gradients may become discontinuous.  If that happens, use fittingGroup (or a different definition for it if already defined) to align the coordinates.
+colvars:       Looking for the keyword "enableFitGradients" and its value.
+colvars:       Keyword "enableFitGradients" not found.
+colvars:       # enableFitGradients = on [default]
+colvars:       DEPS: atom group group2 enabling "fit_gradients"
+colvars:       fit_gradients requires self explicit_atom_gradient
+colvars:       DEPS: atom group group2 enabling "explicit_atom_gradient"
+colvars:       DEPS: feature "explicit_atom_gradient" in atom group group2 enabled, ref_count = 1.
+colvars:       DEPS: feature "fit_gradients" in atom group group2 enabled, ref_count = 1.
+colvars:       Looking for the keyword "printAtomIDs" and its value.
+colvars:       Keyword "printAtomIDs" not found.
+colvars:       # printAtomIDs = off [default]
+colvars:       Done initializing atom group "group2".
+colvars:       Atom group "group2" defined with 4 atoms requested: total mass = 54.028, total charge = -0.4.
+colvars:       DEPS: unnamed cvc of type "distanceDir" enabling "explicit_atom_groups"
+colvars:       Configuration string for "group2": "
+colvars: 
+colvars:             indexGroup group2
+colvars:             centerToReference yes
+colvars:             rotateToReference yes
+colvars:             fittingGroup {
+colvars:                 indexGroup heavy_atoms
+colvars:             }
+colvars:             refPositionsFile heavy_atoms_refpos.xyz
+colvars: ".
+colvars:     Looking for the keyword "oneSiteSystemForce" and its value.
+colvars:     Keyword "oneSiteSystemForce" not found.
+colvars:     # oneSiteSystemForce = off [default]
+colvars:     DEPS: disabling feature "total_force_from_one_group" in unnamed cvc of type "distanceDir"
+colvars:     Looking for the keyword "oneSiteTotalForce" and its value.
+colvars:     Keyword "oneSiteTotalForce" not found.
+colvars:     # oneSiteTotalForce = off [default]
+colvars:     DEPS: disabling feature "total_force_from_one_group" in unnamed cvc of type "distanceDir"
+colvars:     Configuration string for "distanceDir": "
+colvars: 
+colvars:         scalable off
+colvars:         group1 {
+colvars:             indexGroup group1
+colvars:             centerToReference yes
+colvars:             rotateToReference yes
+colvars:             fittingGroup {
+colvars:                 indexGroup heavy_atoms
+colvars:             }
+colvars:             refPositionsFile heavy_atoms_refpos.xyz
+colvars:         }
+colvars:         group2 {
+colvars:             indexGroup group2
+colvars:             centerToReference yes
+colvars:             rotateToReference yes
+colvars:             fittingGroup {
+colvars:                 indexGroup heavy_atoms
+colvars:             }
+colvars:             refPositionsFile heavy_atoms_refpos.xyz
+colvars:         }
+colvars: ".
+colvars:   Done initializing a "distanceDir" component, named "distanceDir0001".
+colvars:   Parsed 1 components at this time.
+colvars:   Looking for the keyword "distanceDir" and its value.
+colvars:   Keyword "distanceDir" not found.
+colvars:   Looking for the keyword "distanceInv" and its value.
+colvars:   Keyword "distanceInv" not found.
+colvars:   Looking for the keyword "distancePairs" and its value.
+colvars:   Keyword "distancePairs" not found.
+colvars:   Looking for the keyword "distanceVec" and its value.
+colvars:   Keyword "distanceVec" not found.
+colvars:   Looking for the keyword "distanceXY" and its value.
+colvars:   Keyword "distanceXY" not found.
+colvars:   Looking for the keyword "distanceZ" and its value.
+colvars:   Keyword "distanceZ" not found.
+colvars:   Looking for the keyword "eigenvector" and its value.
+colvars:   Keyword "eigenvector" not found.
+colvars:   Looking for the keyword "eulerPhi" and its value.
+colvars:   Keyword "eulerPhi" not found.
+colvars:   Looking for the keyword "eulerPsi" and its value.
+colvars:   Keyword "eulerPsi" not found.
+colvars:   Looking for the keyword "eulerTheta" and its value.
+colvars:   Keyword "eulerTheta" not found.
+colvars:   Looking for the keyword "groupCoord" and its value.
+colvars:   Keyword "groupCoord" not found.
+colvars:   Looking for the keyword "gspath" and its value.
+colvars:   Keyword "gspath" not found.
+colvars:   Looking for the keyword "gspathCV" and its value.
+colvars:   Keyword "gspathCV" not found.
+colvars:   Looking for the keyword "gyration" and its value.
+colvars:   Keyword "gyration" not found.
+colvars:   Looking for the keyword "gzpath" and its value.
+colvars:   Keyword "gzpath" not found.
+colvars:   Looking for the keyword "gzpathCV" and its value.
+colvars:   Keyword "gzpathCV" not found.
+colvars:   Looking for the keyword "hBond" and its value.
+colvars:   Keyword "hBond" not found.
+colvars:   Looking for the keyword "inertia" and its value.
+colvars:   Keyword "inertia" not found.
+colvars:   Looking for the keyword "inertiaZ" and its value.
+colvars:   Keyword "inertiaZ" not found.
+colvars:   Looking for the keyword "linearCombination" and its value.
+colvars:   Keyword "linearCombination" not found.
+colvars:   Looking for the keyword "mapTotal" and its value.
+colvars:   Keyword "mapTotal" not found.
+colvars:   Looking for the keyword "neuralNetwork" and its value.
+colvars:   Keyword "neuralNetwork" not found.
+colvars:   Looking for the keyword "orientation" and its value.
+colvars:   Keyword "orientation" not found.
+colvars:   Looking for the keyword "orientationAngle" and its value.
+colvars:   Keyword "orientationAngle" not found.
+colvars:   Looking for the keyword "orientationProj" and its value.
+colvars:   Keyword "orientationProj" not found.
+colvars:   Looking for the keyword "polarPhi" and its value.
+colvars:   Keyword "polarPhi" not found.
+colvars:   Looking for the keyword "polarTheta" and its value.
+colvars:   Keyword "polarTheta" not found.
+colvars:   Looking for the keyword "rmsd" and its value.
+colvars:   Keyword "rmsd" not found.
+colvars:   Looking for the keyword "selfCoordNum" and its value.
+colvars:   Keyword "selfCoordNum" not found.
+colvars:   Looking for the keyword "spinAngle" and its value.
+colvars:   Keyword "spinAngle" not found.
+colvars:   Looking for the keyword "tilt" and its value.
+colvars:   Keyword "tilt" not found.
+colvars:   All components initialized.
+colvars:   Looking for the keyword "customFunction" and its value.
+colvars:   Keyword "customFunction" not found.
+colvars:   Looking for the keyword "scriptedFunction" and its value.
+colvars:   Keyword "scriptedFunction" not found.
+colvars:   This collective variable is a 3-dimensional unit vector with 3 individual components.
+colvars:   DEPS: disabling feature "scalar" in colvar one
+colvars:   DEPS: colvar one enabling "linear"
+colvars:   DEPS: feature "linear" in colvar one enabled, ref_count = 1.
+colvars:   DEPS: colvar one enabling "homogeneous"
+colvars:   DEPS: feature "homogeneous" in colvar one enabled, ref_count = 1.
+colvars:   DEPS: colvar one enabling "single_component"
+colvars:   DEPS: feature "single_component" in colvar one enabled, ref_count = 1.
+colvars:   Looking for the keyword "timeStepFactor" and its value.
+colvars:   Keyword "timeStepFactor" not found.
+colvars:   # timeStepFactor = 1 [default]
+colvars:   Looking for the keyword "width" and its value.
+colvars:   Keyword value = "0.5".
+colvars:   Looking for the keyword "width" and its value.
+colvars:   Keyword "width" not found.
+colvars:   # width = 0.5
+colvars:   Looking for the keyword "hardLowerBoundary" and its value.
+colvars:   Keyword "hardLowerBoundary" not found.
+colvars:   # hardLowerBoundary = off [default]
+colvars:   DEPS: disabling feature "hard_lower_boundary" in colvar one
+colvars:   Looking for the keyword "hardUpperBoundary" and its value.
+colvars:   Keyword "hardUpperBoundary" not found.
+colvars:   # hardUpperBoundary = off [default]
+colvars:   DEPS: disabling feature "hard_upper_boundary" in colvar one
+colvars:   Looking for the keyword "expandBoundaries" and its value.
+colvars:   Keyword "expandBoundaries" not found.
+colvars:   # expandBoundaries = off [default]
+colvars:   Looking for the keyword "extendedLagrangian" and its value.
+colvars:   Keyword "extendedLagrangian" not found.
+colvars:   # extendedLagrangian = off [default]
+colvars:   DEPS: disabling feature "extended_Lagrangian" in colvar one
+colvars:   Looking for the keyword "outputValue" and its value.
+colvars:   Keyword "outputValue" not found.
+colvars:   # outputValue = on [default]
+colvars:   DEPS: colvar one enabling "output_value"
+colvars:   DEPS: feature "output_value" in colvar one enabled, ref_count = 1.
+colvars:   Looking for the keyword "outputVelocity" and its value.
+colvars:   Keyword "outputVelocity" not found.
+colvars:   # outputVelocity = off [default]
+colvars:   Looking for the keyword "outputSystemForce" and its value.
+colvars:   Keyword "outputSystemForce" not found.
+colvars:   Looking for the keyword "outputTotalForce" and its value.
+colvars:   Keyword "outputTotalForce" not found.
+colvars:   # outputTotalForce = off [default]
+colvars:   DEPS: disabling feature "output_total_force" in colvar one
+colvars:   Looking for the keyword "outputAppliedForce" and its value.
+colvars:   Keyword value = "on".
+colvars:   Looking for the keyword "outputAppliedForce" and its value.
+colvars:   Keyword "outputAppliedForce" not found.
+colvars:   # outputAppliedForce = on
+colvars:   DEPS: colvar one enabling "output_applied_force"
+colvars:   DEPS: feature "output_applied_force" in colvar one enabled, ref_count = 1.
+colvars:   Looking for the keyword "subtractAppliedForce" and its value.
+colvars:   Keyword "subtractAppliedForce" not found.
+colvars:   # subtractAppliedForce = off [default]
+colvars:   DEPS: disabling feature "subtract_applied_force_from_total_force" in colvar one
+colvars:   DEPS: colvar one enabling "active"
+colvars:   active requires alt scalar
+colvars:   DEPS: colvar one testing "scalar"
+colvars:   active requires alt linear
+colvars:   DEPS: colvar one testing "linear"
+colvars:   DEPS: colvar one enabling "linear"
+colvars:   DEPS: bumping ref_count to 1
+colvars:   DEPS: feature "active" in colvar one enabled, ref_count = 1.
+colvars:   Looking for the keyword "runAve" and its value.
+colvars:   Keyword "runAve" not found.
+colvars:   # runAve = off [default]
+colvars:   Looking for the keyword "corrFunc" and its value.
+colvars:   Keyword "corrFunc" not found.
+colvars:   # corrFunc = off [default]
+colvars:   Done initializing collective variable "one".
+colvars:   Configuration string for "colvar": "
+colvars: 
+colvars:     name one
+colvars:     outputAppliedForce on
+colvars:     width 0.5
+colvars:     distanceDir {
+colvars:         scalable off
+colvars:         group1 {
+colvars:             indexGroup group1
+colvars:             centerToReference yes
+colvars:             rotateToReference yes
+colvars:             fittingGroup {
+colvars:                 indexGroup heavy_atoms
+colvars:             }
+colvars:             refPositionsFile heavy_atoms_refpos.xyz
+colvars:         }
+colvars:         group2 {
+colvars:             indexGroup group2
+colvars:             centerToReference yes
+colvars:             rotateToReference yes
+colvars:             fittingGroup {
+colvars:                 indexGroup heavy_atoms
+colvars:             }
+colvars:             refPositionsFile heavy_atoms_refpos.xyz
+colvars:         }
+colvars:     }
+colvars: ".
+colvars: Looking for the keyword "colvar" and its value.
+colvars: Keyword value = "
+colvars:     name group1
+colvars:     cartesian {
+colvars:         atoms {
+colvars:             indexGroup group1
+colvars:         }
+colvars:     }
+colvars: ".
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new collective variable.
+colvars:   Looking for the keyword "name" and its value.
+colvars:   Keyword value = "group1".
+colvars:   Looking for the keyword "name" and its value.
+colvars:   Keyword "name" not found.
+colvars:   # name = "group1"
+colvars:   Looking for the keyword "alchFLambda" and its value.
+colvars:   Keyword "alchFLambda" not found.
+colvars:   Looking for the keyword "alchLambda" and its value.
+colvars:   Keyword "alchLambda" not found.
+colvars:   Looking for the keyword "alpha" and its value.
+colvars:   Keyword "alpha" not found.
+colvars:   Looking for the keyword "angle" and its value.
+colvars:   Keyword "angle" not found.
+colvars:   Looking for the keyword "aspath" and its value.
+colvars:   Keyword "aspath" not found.
+colvars:   Looking for the keyword "aspathCV" and its value.
+colvars:   Keyword "aspathCV" not found.
+colvars:   Looking for the keyword "azpath" and its value.
+colvars:   Keyword "azpath" not found.
+colvars:   Looking for the keyword "azpathCV" and its value.
+colvars:   Keyword "azpathCV" not found.
+colvars:   Looking for the keyword "cartesian" and its value.
+colvars:   Keyword value = "
+colvars:         atoms {
+colvars:             indexGroup group1
+colvars:         }
+colvars: ".
+colvars:   Initializing a new "cartesian" component, with configuration:
+colvars: 
+colvars:         atoms {
+colvars:             indexGroup group1
+colvars:         }
+colvars:   DEPS: uninitialized colvar component enabling "active"
+colvars:   DEPS: feature "active" in uninitialized colvar component enabled, ref_count = 1.
+colvars:   DEPS: uninitialized colvar component enabling "explicit_gradient"
+colvars:   explicit_gradient requires exclude scalable_calculation
+colvars:   explicit_gradient requires exclude scalable_calculation_of_centers_of_mass
+colvars:   DEPS: feature "explicit_gradient" in uninitialized colvar component enabled, ref_count = 1.
+colvars:   DEPS: uninitialized colvar component enabling "use_minimum-image_with_PBCs"
+colvars:   DEPS: feature "use_minimum-image_with_PBCs" in uninitialized colvar component enabled, ref_count = 1.
+colvars:   DEPS: disabling feature "explicit_gradient" in unnamed cvc of type "cartesian"
+colvars:     Initializing cvc base object.
+colvars:     Looking for the keyword "name" and its value.
+colvars:     Keyword "name" not found.
+colvars:     # name = "" [default]
+colvars:     Looking for the keyword "componentCoeff" and its value.
+colvars:     Keyword "componentCoeff" not found.
+colvars:     # componentCoeff = 1 [default]
+colvars:     Looking for the keyword "componentExp" and its value.
+colvars:     Keyword "componentExp" not found.
+colvars:     # componentExp = 1 [default]
+colvars:     Looking for the keyword "period" and its value.
+colvars:     Keyword "period" not found.
+colvars:     # period = 0 [default]
+colvars:     Looking for the keyword "wrapAround" and its value.
+colvars:     Keyword "wrapAround" not found.
+colvars:     # wrapAround = 0 [default]
+colvars:     Looking for the keyword "debugGradients" and its value.
+colvars:     Keyword "debugGradients" not found.
+colvars:     DEPS: disabling feature "debug_gradient" in unnamed cvc of type "cartesian"
+colvars:     Looking for the keyword "forceNoPBC" and its value.
+colvars:     Keyword "forceNoPBC" not found.
+colvars:     # forceNoPBC = off [default]
+colvars:     DEPS: unnamed cvc of type "cartesian" enabling "use_minimum-image_with_PBCs"
+colvars:     Looking for the keyword "scalable" and its value.
+colvars:     Keyword "scalable" not found.
+colvars:     # scalable = on [default]
+colvars:     Done initializing cvc base object.
+colvars:     Looking for the keyword "atoms" and its value.
+colvars:     Keyword value = "
+colvars:             indexGroup group1
+colvars: ".
+colvars:       Initializing atom group "atoms".
+colvars:       Looking for the keyword "name" and its value.
+colvars:       Keyword "name" not found.
+colvars:       # name = "" [default]
+colvars:       Looking for the keyword "centerToOrigin" and its value.
+colvars:       Keyword "centerToOrigin" not found.
+colvars:       # centerToOrigin = off [default]
+colvars:       DEPS: disabling feature "center_to_origin" in atom group atoms
+colvars:       Looking for the keyword "centerReference" and its value.
+colvars:       Keyword "centerReference" not found.
+colvars:       DEPS: disabling feature "center_to_reference" in atom group atoms
+colvars:       Looking for the keyword "centerToReference" and its value.
+colvars:       Keyword "centerToReference" not found.
+colvars:       # centerToReference = off [default]
+colvars:       DEPS: disabling feature "center_to_reference" in atom group atoms
+colvars:       Looking for the keyword "rotateReference" and its value.
+colvars:       Keyword "rotateReference" not found.
+colvars:       DEPS: disabling feature "rotate_to_origin" in atom group atoms
+colvars:       Looking for the keyword "rotateToReference" and its value.
+colvars:       Keyword "rotateToReference" not found.
+colvars:       # rotateToReference = off [default]
+colvars:       DEPS: disabling feature "rotate_to_origin" in atom group atoms
+colvars:       Looking for the keyword "atomsOfGroup" and its value.
+colvars:       Keyword "atomsOfGroup" not found.
+colvars:       # atomsOfGroup = "" [default]
+colvars:       Looking for the keyword "atomNumbers" and its value.
+colvars:       Keyword "atomNumbers" not found.
+colvars:       Looking for the keyword "indexGroup" and its value.
+colvars:       Keyword value = "group1".
+colvars:       Looking for the keyword "indexGroup" and its value.
+colvars:       Keyword "indexGroup" not found.
+colvars:       # indexGroup = "group1"
+colvars:       Looking for the keyword "atomNumbersRange" and its value.
+colvars:       Keyword "atomNumbersRange" not found.
+colvars:       Looking for the keyword "psfSegID" and its value.
+colvars:       Keyword "psfSegID" not found.
+colvars:       # psfSegID =  [default]
+colvars:       Looking for the keyword "atomNameResidueRange" and its value.
+colvars:       Keyword "atomNameResidueRange" not found.
+colvars:       Looking for the keyword "atomsFile" and its value.
+colvars:       Keyword "atomsFile" not found.
+colvars:       # atomsFile = "" [default]
+colvars:       Looking for the keyword "dummyAtom" and its value.
+colvars:       Keyword "dummyAtom" not found.
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       Looking for the keyword "enableForces" and its value.
+colvars:       Keyword "enableForces" not found.
+colvars:       Looking for the keyword "enableFitGradients" and its value.
+colvars:       Keyword "enableFitGradients" not found.
+colvars:       # enableFitGradients = on [default]
+colvars:       Looking for the keyword "printAtomIDs" and its value.
+colvars:       Keyword "printAtomIDs" not found.
+colvars:       # printAtomIDs = off [default]
+colvars:       Done initializing atom group "atoms".
+colvars:       Atom group "atoms" defined with 4 atoms requested: total mass = 54.028, total charge = -0.72.
+colvars:       DEPS: unnamed cvc of type "cartesian" enabling "explicit_atom_groups"
+colvars:       DEPS: feature "explicit_atom_groups" in unnamed cvc of type "cartesian" enabled, ref_count = 1.
+colvars:       Configuration string for "atoms": "
+colvars: 
+colvars:             indexGroup group1
+colvars: ".
+colvars:     Looking for the keyword "useX" and its value.
+colvars:     Keyword "useX" not found.
+colvars:     # useX = on [default]
+colvars:     Looking for the keyword "useY" and its value.
+colvars:     Keyword "useY" not found.
+colvars:     # useY = on [default]
+colvars:     Looking for the keyword "useZ" and its value.
+colvars:     Keyword "useZ" not found.
+colvars:     # useZ = on [default]
+colvars:     Configuration string for "cartesian": "
+colvars: 
+colvars:         atoms {
+colvars:             indexGroup group1
+colvars:         }
+colvars: ".
+colvars:   Done initializing a "cartesian" component, named "cartesian0001".
+colvars:   Parsed 1 components at this time.
+colvars:   Looking for the keyword "cartesian" and its value.
+colvars:   Keyword "cartesian" not found.
+colvars:   Looking for the keyword "coordNum" and its value.
+colvars:   Keyword "coordNum" not found.
+colvars:   Looking for the keyword "customColvar" and its value.
+colvars:   Keyword "customColvar" not found.
+colvars:   Looking for the keyword "dihedral" and its value.
+colvars:   Keyword "dihedral" not found.
+colvars:   Looking for the keyword "dihedralPC" and its value.
+colvars:   Keyword "dihedralPC" not found.
+colvars:   Looking for the keyword "dipoleAngle" and its value.
+colvars:   Keyword "dipoleAngle" not found.
+colvars:   Looking for the keyword "dipoleMagnitude" and its value.
+colvars:   Keyword "dipoleMagnitude" not found.
+colvars:   Looking for the keyword "distance" and its value.
+colvars:   Keyword "distance" not found.
+colvars:   Looking for the keyword "distanceDir" and its value.
+colvars:   Keyword "distanceDir" not found.
+colvars:   Looking for the keyword "distanceInv" and its value.
+colvars:   Keyword "distanceInv" not found.
+colvars:   Looking for the keyword "distancePairs" and its value.
+colvars:   Keyword "distancePairs" not found.
+colvars:   Looking for the keyword "distanceVec" and its value.
+colvars:   Keyword "distanceVec" not found.
+colvars:   Looking for the keyword "distanceXY" and its value.
+colvars:   Keyword "distanceXY" not found.
+colvars:   Looking for the keyword "distanceZ" and its value.
+colvars:   Keyword "distanceZ" not found.
+colvars:   Looking for the keyword "eigenvector" and its value.
+colvars:   Keyword "eigenvector" not found.
+colvars:   Looking for the keyword "eulerPhi" and its value.
+colvars:   Keyword "eulerPhi" not found.
+colvars:   Looking for the keyword "eulerPsi" and its value.
+colvars:   Keyword "eulerPsi" not found.
+colvars:   Looking for the keyword "eulerTheta" and its value.
+colvars:   Keyword "eulerTheta" not found.
+colvars:   Looking for the keyword "groupCoord" and its value.
+colvars:   Keyword "groupCoord" not found.
+colvars:   Looking for the keyword "gspath" and its value.
+colvars:   Keyword "gspath" not found.
+colvars:   Looking for the keyword "gspathCV" and its value.
+colvars:   Keyword "gspathCV" not found.
+colvars:   Looking for the keyword "gyration" and its value.
+colvars:   Keyword "gyration" not found.
+colvars:   Looking for the keyword "gzpath" and its value.
+colvars:   Keyword "gzpath" not found.
+colvars:   Looking for the keyword "gzpathCV" and its value.
+colvars:   Keyword "gzpathCV" not found.
+colvars:   Looking for the keyword "hBond" and its value.
+colvars:   Keyword "hBond" not found.
+colvars:   Looking for the keyword "inertia" and its value.
+colvars:   Keyword "inertia" not found.
+colvars:   Looking for the keyword "inertiaZ" and its value.
+colvars:   Keyword "inertiaZ" not found.
+colvars:   Looking for the keyword "linearCombination" and its value.
+colvars:   Keyword "linearCombination" not found.
+colvars:   Looking for the keyword "mapTotal" and its value.
+colvars:   Keyword "mapTotal" not found.
+colvars:   Looking for the keyword "neuralNetwork" and its value.
+colvars:   Keyword "neuralNetwork" not found.
+colvars:   Looking for the keyword "orientation" and its value.
+colvars:   Keyword "orientation" not found.
+colvars:   Looking for the keyword "orientationAngle" and its value.
+colvars:   Keyword "orientationAngle" not found.
+colvars:   Looking for the keyword "orientationProj" and its value.
+colvars:   Keyword "orientationProj" not found.
+colvars:   Looking for the keyword "polarPhi" and its value.
+colvars:   Keyword "polarPhi" not found.
+colvars:   Looking for the keyword "polarTheta" and its value.
+colvars:   Keyword "polarTheta" not found.
+colvars:   Looking for the keyword "rmsd" and its value.
+colvars:   Keyword "rmsd" not found.
+colvars:   Looking for the keyword "selfCoordNum" and its value.
+colvars:   Keyword "selfCoordNum" not found.
+colvars:   Looking for the keyword "spinAngle" and its value.
+colvars:   Keyword "spinAngle" not found.
+colvars:   Looking for the keyword "tilt" and its value.
+colvars:   Keyword "tilt" not found.
+colvars:   All components initialized.
+colvars:   Looking for the keyword "customFunction" and its value.
+colvars:   Keyword "customFunction" not found.
+colvars:   Looking for the keyword "scriptedFunction" and its value.
+colvars:   Keyword "scriptedFunction" not found.
+colvars:   This collective variable is a n-dimensional vector with 12 individual components.
+colvars:   DEPS: disabling feature "scalar" in colvar group1
+colvars:   DEPS: colvar group1 enabling "linear"
+colvars:   DEPS: feature "linear" in colvar group1 enabled, ref_count = 1.
+colvars:   DEPS: colvar group1 enabling "homogeneous"
+colvars:   DEPS: feature "homogeneous" in colvar group1 enabled, ref_count = 1.
+colvars:   DEPS: colvar group1 enabling "single_component"
+colvars:   DEPS: feature "single_component" in colvar group1 enabled, ref_count = 1.
+colvars:   Looking for the keyword "timeStepFactor" and its value.
+colvars:   Keyword "timeStepFactor" not found.
+colvars:   # timeStepFactor = 1 [default]
+colvars:   Looking for the keyword "width" and its value.
+colvars:   Keyword "width" not found.
+colvars:   # width = 1 [default]
+colvars:   Looking for the keyword "hardLowerBoundary" and its value.
+colvars:   Keyword "hardLowerBoundary" not found.
+colvars:   # hardLowerBoundary = off [default]
+colvars:   DEPS: disabling feature "hard_lower_boundary" in colvar group1
+colvars:   Looking for the keyword "hardUpperBoundary" and its value.
+colvars:   Keyword "hardUpperBoundary" not found.
+colvars:   # hardUpperBoundary = off [default]
+colvars:   DEPS: disabling feature "hard_upper_boundary" in colvar group1
+colvars:   Looking for the keyword "expandBoundaries" and its value.
+colvars:   Keyword "expandBoundaries" not found.
+colvars:   # expandBoundaries = off [default]
+colvars:   Looking for the keyword "extendedLagrangian" and its value.
+colvars:   Keyword "extendedLagrangian" not found.
+colvars:   # extendedLagrangian = off [default]
+colvars:   DEPS: disabling feature "extended_Lagrangian" in colvar group1
+colvars:   Looking for the keyword "outputValue" and its value.
+colvars:   Keyword "outputValue" not found.
+colvars:   # outputValue = on [default]
+colvars:   DEPS: colvar group1 enabling "output_value"
+colvars:   DEPS: feature "output_value" in colvar group1 enabled, ref_count = 1.
+colvars:   Looking for the keyword "outputVelocity" and its value.
+colvars:   Keyword "outputVelocity" not found.
+colvars:   # outputVelocity = off [default]
+colvars:   Looking for the keyword "outputSystemForce" and its value.
+colvars:   Keyword "outputSystemForce" not found.
+colvars:   Looking for the keyword "outputTotalForce" and its value.
+colvars:   Keyword "outputTotalForce" not found.
+colvars:   # outputTotalForce = off [default]
+colvars:   DEPS: disabling feature "output_total_force" in colvar group1
+colvars:   Looking for the keyword "outputAppliedForce" and its value.
+colvars:   Keyword "outputAppliedForce" not found.
+colvars:   # outputAppliedForce = off [default]
+colvars:   DEPS: disabling feature "output_applied_force" in colvar group1
+colvars:   Looking for the keyword "subtractAppliedForce" and its value.
+colvars:   Keyword "subtractAppliedForce" not found.
+colvars:   # subtractAppliedForce = off [default]
+colvars:   DEPS: disabling feature "subtract_applied_force_from_total_force" in colvar group1
+colvars:   DEPS: colvar group1 enabling "active"
+colvars:   active requires alt scalar
+colvars:   DEPS: colvar group1 testing "scalar"
+colvars:   active requires alt linear
+colvars:   DEPS: colvar group1 testing "linear"
+colvars:   DEPS: colvar group1 enabling "linear"
+colvars:   DEPS: bumping ref_count to 1
+colvars:   DEPS: feature "active" in colvar group1 enabled, ref_count = 1.
+colvars:   Looking for the keyword "runAve" and its value.
+colvars:   Keyword "runAve" not found.
+colvars:   # runAve = off [default]
+colvars:   Looking for the keyword "corrFunc" and its value.
+colvars:   Keyword "corrFunc" not found.
+colvars:   # corrFunc = off [default]
+colvars:   Done initializing collective variable "group1".
+colvars:   Configuration string for "colvar": "
+colvars: 
+colvars:     name group1
+colvars:     cartesian {
+colvars:         atoms {
+colvars:             indexGroup group1
+colvars:         }
+colvars:     }
+colvars: ".
+colvars: Looking for the keyword "colvar" and its value.
+colvars: Keyword value = "
+colvars:     name group2
+colvars:     cartesian {
+colvars:         atoms {
+colvars:             indexGroup group2
+colvars:         }
+colvars:     }
+colvars: ".
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new collective variable.
+colvars:   Looking for the keyword "name" and its value.
+colvars:   Keyword value = "group2".
+colvars:   Looking for the keyword "name" and its value.
+colvars:   Keyword "name" not found.
+colvars:   # name = "group2"
+colvars:   Looking for the keyword "alchFLambda" and its value.
+colvars:   Keyword "alchFLambda" not found.
+colvars:   Looking for the keyword "alchLambda" and its value.
+colvars:   Keyword "alchLambda" not found.
+colvars:   Looking for the keyword "alpha" and its value.
+colvars:   Keyword "alpha" not found.
+colvars:   Looking for the keyword "angle" and its value.
+colvars:   Keyword "angle" not found.
+colvars:   Looking for the keyword "aspath" and its value.
+colvars:   Keyword "aspath" not found.
+colvars:   Looking for the keyword "aspathCV" and its value.
+colvars:   Keyword "aspathCV" not found.
+colvars:   Looking for the keyword "azpath" and its value.
+colvars:   Keyword "azpath" not found.
+colvars:   Looking for the keyword "azpathCV" and its value.
+colvars:   Keyword "azpathCV" not found.
+colvars:   Looking for the keyword "cartesian" and its value.
+colvars:   Keyword value = "
+colvars:         atoms {
+colvars:             indexGroup group2
+colvars:         }
+colvars: ".
+colvars:   Initializing a new "cartesian" component, with configuration:
+colvars: 
+colvars:         atoms {
+colvars:             indexGroup group2
+colvars:         }
+colvars:   DEPS: uninitialized colvar component enabling "active"
+colvars:   DEPS: feature "active" in uninitialized colvar component enabled, ref_count = 1.
+colvars:   DEPS: uninitialized colvar component enabling "explicit_gradient"
+colvars:   explicit_gradient requires exclude scalable_calculation
+colvars:   explicit_gradient requires exclude scalable_calculation_of_centers_of_mass
+colvars:   DEPS: feature "explicit_gradient" in uninitialized colvar component enabled, ref_count = 1.
+colvars:   DEPS: uninitialized colvar component enabling "use_minimum-image_with_PBCs"
+colvars:   DEPS: feature "use_minimum-image_with_PBCs" in uninitialized colvar component enabled, ref_count = 1.
+colvars:   DEPS: disabling feature "explicit_gradient" in unnamed cvc of type "cartesian"
+colvars:     Initializing cvc base object.
+colvars:     Looking for the keyword "name" and its value.
+colvars:     Keyword "name" not found.
+colvars:     # name = "" [default]
+colvars:     Looking for the keyword "componentCoeff" and its value.
+colvars:     Keyword "componentCoeff" not found.
+colvars:     # componentCoeff = 1 [default]
+colvars:     Looking for the keyword "componentExp" and its value.
+colvars:     Keyword "componentExp" not found.
+colvars:     # componentExp = 1 [default]
+colvars:     Looking for the keyword "period" and its value.
+colvars:     Keyword "period" not found.
+colvars:     # period = 0 [default]
+colvars:     Looking for the keyword "wrapAround" and its value.
+colvars:     Keyword "wrapAround" not found.
+colvars:     # wrapAround = 0 [default]
+colvars:     Looking for the keyword "debugGradients" and its value.
+colvars:     Keyword "debugGradients" not found.
+colvars:     DEPS: disabling feature "debug_gradient" in unnamed cvc of type "cartesian"
+colvars:     Looking for the keyword "forceNoPBC" and its value.
+colvars:     Keyword "forceNoPBC" not found.
+colvars:     # forceNoPBC = off [default]
+colvars:     DEPS: unnamed cvc of type "cartesian" enabling "use_minimum-image_with_PBCs"
+colvars:     Looking for the keyword "scalable" and its value.
+colvars:     Keyword "scalable" not found.
+colvars:     # scalable = on [default]
+colvars:     Done initializing cvc base object.
+colvars:     Looking for the keyword "atoms" and its value.
+colvars:     Keyword value = "
+colvars:             indexGroup group2
+colvars: ".
+colvars:       Initializing atom group "atoms".
+colvars:       Looking for the keyword "name" and its value.
+colvars:       Keyword "name" not found.
+colvars:       # name = "" [default]
+colvars:       Looking for the keyword "centerToOrigin" and its value.
+colvars:       Keyword "centerToOrigin" not found.
+colvars:       # centerToOrigin = off [default]
+colvars:       DEPS: disabling feature "center_to_origin" in atom group atoms
+colvars:       Looking for the keyword "centerReference" and its value.
+colvars:       Keyword "centerReference" not found.
+colvars:       DEPS: disabling feature "center_to_reference" in atom group atoms
+colvars:       Looking for the keyword "centerToReference" and its value.
+colvars:       Keyword "centerToReference" not found.
+colvars:       # centerToReference = off [default]
+colvars:       DEPS: disabling feature "center_to_reference" in atom group atoms
+colvars:       Looking for the keyword "rotateReference" and its value.
+colvars:       Keyword "rotateReference" not found.
+colvars:       DEPS: disabling feature "rotate_to_origin" in atom group atoms
+colvars:       Looking for the keyword "rotateToReference" and its value.
+colvars:       Keyword "rotateToReference" not found.
+colvars:       # rotateToReference = off [default]
+colvars:       DEPS: disabling feature "rotate_to_origin" in atom group atoms
+colvars:       Looking for the keyword "atomsOfGroup" and its value.
+colvars:       Keyword "atomsOfGroup" not found.
+colvars:       # atomsOfGroup = "" [default]
+colvars:       Looking for the keyword "atomNumbers" and its value.
+colvars:       Keyword "atomNumbers" not found.
+colvars:       Looking for the keyword "indexGroup" and its value.
+colvars:       Keyword value = "group2".
+colvars:       Looking for the keyword "indexGroup" and its value.
+colvars:       Keyword "indexGroup" not found.
+colvars:       # indexGroup = "group2"
+colvars:       Looking for the keyword "atomNumbersRange" and its value.
+colvars:       Keyword "atomNumbersRange" not found.
+colvars:       Looking for the keyword "psfSegID" and its value.
+colvars:       Keyword "psfSegID" not found.
+colvars:       # psfSegID =  [default]
+colvars:       Looking for the keyword "atomNameResidueRange" and its value.
+colvars:       Keyword "atomNameResidueRange" not found.
+colvars:       Looking for the keyword "atomsFile" and its value.
+colvars:       Keyword "atomsFile" not found.
+colvars:       # atomsFile = "" [default]
+colvars:       Looking for the keyword "dummyAtom" and its value.
+colvars:       Keyword "dummyAtom" not found.
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       Looking for the keyword "enableForces" and its value.
+colvars:       Keyword "enableForces" not found.
+colvars:       Looking for the keyword "enableFitGradients" and its value.
+colvars:       Keyword "enableFitGradients" not found.
+colvars:       # enableFitGradients = on [default]
+colvars:       Looking for the keyword "printAtomIDs" and its value.
+colvars:       Keyword "printAtomIDs" not found.
+colvars:       # printAtomIDs = off [default]
+colvars:       Done initializing atom group "atoms".
+colvars:       Atom group "atoms" defined with 4 atoms requested: total mass = 54.028, total charge = -0.4.
+colvars:       DEPS: unnamed cvc of type "cartesian" enabling "explicit_atom_groups"
+colvars:       DEPS: feature "explicit_atom_groups" in unnamed cvc of type "cartesian" enabled, ref_count = 1.
+colvars:       Configuration string for "atoms": "
+colvars: 
+colvars:             indexGroup group2
+colvars: ".
+colvars:     Looking for the keyword "useX" and its value.
+colvars:     Keyword "useX" not found.
+colvars:     # useX = on [default]
+colvars:     Looking for the keyword "useY" and its value.
+colvars:     Keyword "useY" not found.
+colvars:     # useY = on [default]
+colvars:     Looking for the keyword "useZ" and its value.
+colvars:     Keyword "useZ" not found.
+colvars:     # useZ = on [default]
+colvars:     Configuration string for "cartesian": "
+colvars: 
+colvars:         atoms {
+colvars:             indexGroup group2
+colvars:         }
+colvars: ".
+colvars:   Done initializing a "cartesian" component, named "cartesian0001".
+colvars:   Parsed 1 components at this time.
+colvars:   Looking for the keyword "cartesian" and its value.
+colvars:   Keyword "cartesian" not found.
+colvars:   Looking for the keyword "coordNum" and its value.
+colvars:   Keyword "coordNum" not found.
+colvars:   Looking for the keyword "customColvar" and its value.
+colvars:   Keyword "customColvar" not found.
+colvars:   Looking for the keyword "dihedral" and its value.
+colvars:   Keyword "dihedral" not found.
+colvars:   Looking for the keyword "dihedralPC" and its value.
+colvars:   Keyword "dihedralPC" not found.
+colvars:   Looking for the keyword "dipoleAngle" and its value.
+colvars:   Keyword "dipoleAngle" not found.
+colvars:   Looking for the keyword "dipoleMagnitude" and its value.
+colvars:   Keyword "dipoleMagnitude" not found.
+colvars:   Looking for the keyword "distance" and its value.
+colvars:   Keyword "distance" not found.
+colvars:   Looking for the keyword "distanceDir" and its value.
+colvars:   Keyword "distanceDir" not found.
+colvars:   Looking for the keyword "distanceInv" and its value.
+colvars:   Keyword "distanceInv" not found.
+colvars:   Looking for the keyword "distancePairs" and its value.
+colvars:   Keyword "distancePairs" not found.
+colvars:   Looking for the keyword "distanceVec" and its value.
+colvars:   Keyword "distanceVec" not found.
+colvars:   Looking for the keyword "distanceXY" and its value.
+colvars:   Keyword "distanceXY" not found.
+colvars:   Looking for the keyword "distanceZ" and its value.
+colvars:   Keyword "distanceZ" not found.
+colvars:   Looking for the keyword "eigenvector" and its value.
+colvars:   Keyword "eigenvector" not found.
+colvars:   Looking for the keyword "eulerPhi" and its value.
+colvars:   Keyword "eulerPhi" not found.
+colvars:   Looking for the keyword "eulerPsi" and its value.
+colvars:   Keyword "eulerPsi" not found.
+colvars:   Looking for the keyword "eulerTheta" and its value.
+colvars:   Keyword "eulerTheta" not found.
+colvars:   Looking for the keyword "groupCoord" and its value.
+colvars:   Keyword "groupCoord" not found.
+colvars:   Looking for the keyword "gspath" and its value.
+colvars:   Keyword "gspath" not found.
+colvars:   Looking for the keyword "gspathCV" and its value.
+colvars:   Keyword "gspathCV" not found.
+colvars:   Looking for the keyword "gyration" and its value.
+colvars:   Keyword "gyration" not found.
+colvars:   Looking for the keyword "gzpath" and its value.
+colvars:   Keyword "gzpath" not found.
+colvars:   Looking for the keyword "gzpathCV" and its value.
+colvars:   Keyword "gzpathCV" not found.
+colvars:   Looking for the keyword "hBond" and its value.
+colvars:   Keyword "hBond" not found.
+colvars:   Looking for the keyword "inertia" and its value.
+colvars:   Keyword "inertia" not found.
+colvars:   Looking for the keyword "inertiaZ" and its value.
+colvars:   Keyword "inertiaZ" not found.
+colvars:   Looking for the keyword "linearCombination" and its value.
+colvars:   Keyword "linearCombination" not found.
+colvars:   Looking for the keyword "mapTotal" and its value.
+colvars:   Keyword "mapTotal" not found.
+colvars:   Looking for the keyword "neuralNetwork" and its value.
+colvars:   Keyword "neuralNetwork" not found.
+colvars:   Looking for the keyword "orientation" and its value.
+colvars:   Keyword "orientation" not found.
+colvars:   Looking for the keyword "orientationAngle" and its value.
+colvars:   Keyword "orientationAngle" not found.
+colvars:   Looking for the keyword "orientationProj" and its value.
+colvars:   Keyword "orientationProj" not found.
+colvars:   Looking for the keyword "polarPhi" and its value.
+colvars:   Keyword "polarPhi" not found.
+colvars:   Looking for the keyword "polarTheta" and its value.
+colvars:   Keyword "polarTheta" not found.
+colvars:   Looking for the keyword "rmsd" and its value.
+colvars:   Keyword "rmsd" not found.
+colvars:   Looking for the keyword "selfCoordNum" and its value.
+colvars:   Keyword "selfCoordNum" not found.
+colvars:   Looking for the keyword "spinAngle" and its value.
+colvars:   Keyword "spinAngle" not found.
+colvars:   Looking for the keyword "tilt" and its value.
+colvars:   Keyword "tilt" not found.
+colvars:   All components initialized.
+colvars:   Looking for the keyword "customFunction" and its value.
+colvars:   Keyword "customFunction" not found.
+colvars:   Looking for the keyword "scriptedFunction" and its value.
+colvars:   Keyword "scriptedFunction" not found.
+colvars:   This collective variable is a n-dimensional vector with 12 individual components.
+colvars:   DEPS: disabling feature "scalar" in colvar group2
+colvars:   DEPS: colvar group2 enabling "linear"
+colvars:   DEPS: feature "linear" in colvar group2 enabled, ref_count = 1.
+colvars:   DEPS: colvar group2 enabling "homogeneous"
+colvars:   DEPS: feature "homogeneous" in colvar group2 enabled, ref_count = 1.
+colvars:   DEPS: colvar group2 enabling "single_component"
+colvars:   DEPS: feature "single_component" in colvar group2 enabled, ref_count = 1.
+colvars:   Looking for the keyword "timeStepFactor" and its value.
+colvars:   Keyword "timeStepFactor" not found.
+colvars:   # timeStepFactor = 1 [default]
+colvars:   Looking for the keyword "width" and its value.
+colvars:   Keyword "width" not found.
+colvars:   # width = 1 [default]
+colvars:   Looking for the keyword "hardLowerBoundary" and its value.
+colvars:   Keyword "hardLowerBoundary" not found.
+colvars:   # hardLowerBoundary = off [default]
+colvars:   DEPS: disabling feature "hard_lower_boundary" in colvar group2
+colvars:   Looking for the keyword "hardUpperBoundary" and its value.
+colvars:   Keyword "hardUpperBoundary" not found.
+colvars:   # hardUpperBoundary = off [default]
+colvars:   DEPS: disabling feature "hard_upper_boundary" in colvar group2
+colvars:   Looking for the keyword "expandBoundaries" and its value.
+colvars:   Keyword "expandBoundaries" not found.
+colvars:   # expandBoundaries = off [default]
+colvars:   Looking for the keyword "extendedLagrangian" and its value.
+colvars:   Keyword "extendedLagrangian" not found.
+colvars:   # extendedLagrangian = off [default]
+colvars:   DEPS: disabling feature "extended_Lagrangian" in colvar group2
+colvars:   Looking for the keyword "outputValue" and its value.
+colvars:   Keyword "outputValue" not found.
+colvars:   # outputValue = on [default]
+colvars:   DEPS: colvar group2 enabling "output_value"
+colvars:   DEPS: feature "output_value" in colvar group2 enabled, ref_count = 1.
+colvars:   Looking for the keyword "outputVelocity" and its value.
+colvars:   Keyword "outputVelocity" not found.
+colvars:   # outputVelocity = off [default]
+colvars:   Looking for the keyword "outputSystemForce" and its value.
+colvars:   Keyword "outputSystemForce" not found.
+colvars:   Looking for the keyword "outputTotalForce" and its value.
+colvars:   Keyword "outputTotalForce" not found.
+colvars:   # outputTotalForce = off [default]
+colvars:   DEPS: disabling feature "output_total_force" in colvar group2
+colvars:   Looking for the keyword "outputAppliedForce" and its value.
+colvars:   Keyword "outputAppliedForce" not found.
+colvars:   # outputAppliedForce = off [default]
+colvars:   DEPS: disabling feature "output_applied_force" in colvar group2
+colvars:   Looking for the keyword "subtractAppliedForce" and its value.
+colvars:   Keyword "subtractAppliedForce" not found.
+colvars:   # subtractAppliedForce = off [default]
+colvars:   DEPS: disabling feature "subtract_applied_force_from_total_force" in colvar group2
+colvars:   DEPS: colvar group2 enabling "active"
+colvars:   active requires alt scalar
+colvars:   DEPS: colvar group2 testing "scalar"
+colvars:   active requires alt linear
+colvars:   DEPS: colvar group2 testing "linear"
+colvars:   DEPS: colvar group2 enabling "linear"
+colvars:   DEPS: bumping ref_count to 1
+colvars:   DEPS: feature "active" in colvar group2 enabled, ref_count = 1.
+colvars:   Looking for the keyword "runAve" and its value.
+colvars:   Keyword "runAve" not found.
+colvars:   # runAve = off [default]
+colvars:   Looking for the keyword "corrFunc" and its value.
+colvars:   Keyword "corrFunc" not found.
+colvars:   # corrFunc = off [default]
+colvars:   Done initializing collective variable "group2".
+colvars:   Configuration string for "colvar": "
+colvars: 
+colvars:     name group2
+colvars:     cartesian {
+colvars:         atoms {
+colvars:             indexGroup group2
+colvars:         }
+colvars:     }
+colvars: ".
+colvars: Looking for the keyword "colvar" and its value.
+colvars: Keyword value = "
+colvars:     name fitting_group1
+colvars:     cartesian {
+colvars:         atoms {
+colvars:             indexGroup heavy_atoms
+colvars:         }
+colvars:     }
+colvars: ".
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new collective variable.
+colvars:   Looking for the keyword "name" and its value.
+colvars:   Keyword value = "fitting_group1".
+colvars:   Looking for the keyword "name" and its value.
+colvars:   Keyword "name" not found.
+colvars:   # name = "fitting_group1"
+colvars:   Looking for the keyword "alchFLambda" and its value.
+colvars:   Keyword "alchFLambda" not found.
+colvars:   Looking for the keyword "alchLambda" and its value.
+colvars:   Keyword "alchLambda" not found.
+colvars:   Looking for the keyword "alpha" and its value.
+colvars:   Keyword "alpha" not found.
+colvars:   Looking for the keyword "angle" and its value.
+colvars:   Keyword "angle" not found.
+colvars:   Looking for the keyword "aspath" and its value.
+colvars:   Keyword "aspath" not found.
+colvars:   Looking for the keyword "aspathCV" and its value.
+colvars:   Keyword "aspathCV" not found.
+colvars:   Looking for the keyword "azpath" and its value.
+colvars:   Keyword "azpath" not found.
+colvars:   Looking for the keyword "azpathCV" and its value.
+colvars:   Keyword "azpathCV" not found.
+colvars:   Looking for the keyword "cartesian" and its value.
+colvars:   Keyword value = "
+colvars:         atoms {
+colvars:             indexGroup heavy_atoms
+colvars:         }
+colvars: ".
+colvars:   Initializing a new "cartesian" component, with configuration:
+colvars: 
+colvars:         atoms {
+colvars:             indexGroup heavy_atoms
+colvars:         }
+colvars:   DEPS: uninitialized colvar component enabling "active"
+colvars:   DEPS: feature "active" in uninitialized colvar component enabled, ref_count = 1.
+colvars:   DEPS: uninitialized colvar component enabling "explicit_gradient"
+colvars:   explicit_gradient requires exclude scalable_calculation
+colvars:   explicit_gradient requires exclude scalable_calculation_of_centers_of_mass
+colvars:   DEPS: feature "explicit_gradient" in uninitialized colvar component enabled, ref_count = 1.
+colvars:   DEPS: uninitialized colvar component enabling "use_minimum-image_with_PBCs"
+colvars:   DEPS: feature "use_minimum-image_with_PBCs" in uninitialized colvar component enabled, ref_count = 1.
+colvars:   DEPS: disabling feature "explicit_gradient" in unnamed cvc of type "cartesian"
+colvars:     Initializing cvc base object.
+colvars:     Looking for the keyword "name" and its value.
+colvars:     Keyword "name" not found.
+colvars:     # name = "" [default]
+colvars:     Looking for the keyword "componentCoeff" and its value.
+colvars:     Keyword "componentCoeff" not found.
+colvars:     # componentCoeff = 1 [default]
+colvars:     Looking for the keyword "componentExp" and its value.
+colvars:     Keyword "componentExp" not found.
+colvars:     # componentExp = 1 [default]
+colvars:     Looking for the keyword "period" and its value.
+colvars:     Keyword "period" not found.
+colvars:     # period = 0 [default]
+colvars:     Looking for the keyword "wrapAround" and its value.
+colvars:     Keyword "wrapAround" not found.
+colvars:     # wrapAround = 0 [default]
+colvars:     Looking for the keyword "debugGradients" and its value.
+colvars:     Keyword "debugGradients" not found.
+colvars:     DEPS: disabling feature "debug_gradient" in unnamed cvc of type "cartesian"
+colvars:     Looking for the keyword "forceNoPBC" and its value.
+colvars:     Keyword "forceNoPBC" not found.
+colvars:     # forceNoPBC = off [default]
+colvars:     DEPS: unnamed cvc of type "cartesian" enabling "use_minimum-image_with_PBCs"
+colvars:     Looking for the keyword "scalable" and its value.
+colvars:     Keyword "scalable" not found.
+colvars:     # scalable = on [default]
+colvars:     Done initializing cvc base object.
+colvars:     Looking for the keyword "atoms" and its value.
+colvars:     Keyword value = "
+colvars:             indexGroup heavy_atoms
+colvars: ".
+colvars:       Initializing atom group "atoms".
+colvars:       Looking for the keyword "name" and its value.
+colvars:       Keyword "name" not found.
+colvars:       # name = "" [default]
+colvars:       Looking for the keyword "centerToOrigin" and its value.
+colvars:       Keyword "centerToOrigin" not found.
+colvars:       # centerToOrigin = off [default]
+colvars:       DEPS: disabling feature "center_to_origin" in atom group atoms
+colvars:       Looking for the keyword "centerReference" and its value.
+colvars:       Keyword "centerReference" not found.
+colvars:       DEPS: disabling feature "center_to_reference" in atom group atoms
+colvars:       Looking for the keyword "centerToReference" and its value.
+colvars:       Keyword "centerToReference" not found.
+colvars:       # centerToReference = off [default]
+colvars:       DEPS: disabling feature "center_to_reference" in atom group atoms
+colvars:       Looking for the keyword "rotateReference" and its value.
+colvars:       Keyword "rotateReference" not found.
+colvars:       DEPS: disabling feature "rotate_to_origin" in atom group atoms
+colvars:       Looking for the keyword "rotateToReference" and its value.
+colvars:       Keyword "rotateToReference" not found.
+colvars:       # rotateToReference = off [default]
+colvars:       DEPS: disabling feature "rotate_to_origin" in atom group atoms
+colvars:       Looking for the keyword "atomsOfGroup" and its value.
+colvars:       Keyword "atomsOfGroup" not found.
+colvars:       # atomsOfGroup = "" [default]
+colvars:       Looking for the keyword "atomNumbers" and its value.
+colvars:       Keyword "atomNumbers" not found.
+colvars:       Looking for the keyword "indexGroup" and its value.
+colvars:       Keyword value = "heavy_atoms".
+colvars:       Looking for the keyword "indexGroup" and its value.
+colvars:       Keyword "indexGroup" not found.
+colvars:       # indexGroup = "heavy_atoms"
+colvars:       Looking for the keyword "atomNumbersRange" and its value.
+colvars:       Keyword "atomNumbersRange" not found.
+colvars:       Looking for the keyword "psfSegID" and its value.
+colvars:       Keyword "psfSegID" not found.
+colvars:       # psfSegID =  [default]
+colvars:       Looking for the keyword "atomNameResidueRange" and its value.
+colvars:       Keyword "atomNameResidueRange" not found.
+colvars:       Looking for the keyword "atomsFile" and its value.
+colvars:       Keyword "atomsFile" not found.
+colvars:       # atomsFile = "" [default]
+colvars:       Looking for the keyword "dummyAtom" and its value.
+colvars:       Keyword "dummyAtom" not found.
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       Looking for the keyword "enableForces" and its value.
+colvars:       Keyword "enableForces" not found.
+colvars:       Looking for the keyword "enableFitGradients" and its value.
+colvars:       Keyword "enableFitGradients" not found.
+colvars:       # enableFitGradients = on [default]
+colvars:       Looking for the keyword "printAtomIDs" and its value.
+colvars:       Keyword "printAtomIDs" not found.
+colvars:       # printAtomIDs = off [default]
+colvars:       Done initializing atom group "atoms".
+colvars:       Atom group "atoms" defined with 51 atoms requested: total mass = 674.397, total charge = -7.64.
+colvars:       DEPS: unnamed cvc of type "cartesian" enabling "explicit_atom_groups"
+colvars:       DEPS: feature "explicit_atom_groups" in unnamed cvc of type "cartesian" enabled, ref_count = 1.
+colvars:       Configuration string for "atoms": "
+colvars: 
+colvars:             indexGroup heavy_atoms
+colvars: ".
+colvars:     Looking for the keyword "useX" and its value.
+colvars:     Keyword "useX" not found.
+colvars:     # useX = on [default]
+colvars:     Looking for the keyword "useY" and its value.
+colvars:     Keyword "useY" not found.
+colvars:     # useY = on [default]
+colvars:     Looking for the keyword "useZ" and its value.
+colvars:     Keyword "useZ" not found.
+colvars:     # useZ = on [default]
+colvars:     Configuration string for "cartesian": "
+colvars: 
+colvars:         atoms {
+colvars:             indexGroup heavy_atoms
+colvars:         }
+colvars: ".
+colvars:   Done initializing a "cartesian" component, named "cartesian0001".
+colvars:   Parsed 1 components at this time.
+colvars:   Looking for the keyword "cartesian" and its value.
+colvars:   Keyword "cartesian" not found.
+colvars:   Looking for the keyword "coordNum" and its value.
+colvars:   Keyword "coordNum" not found.
+colvars:   Looking for the keyword "customColvar" and its value.
+colvars:   Keyword "customColvar" not found.
+colvars:   Looking for the keyword "dihedral" and its value.
+colvars:   Keyword "dihedral" not found.
+colvars:   Looking for the keyword "dihedralPC" and its value.
+colvars:   Keyword "dihedralPC" not found.
+colvars:   Looking for the keyword "dipoleAngle" and its value.
+colvars:   Keyword "dipoleAngle" not found.
+colvars:   Looking for the keyword "dipoleMagnitude" and its value.
+colvars:   Keyword "dipoleMagnitude" not found.
+colvars:   Looking for the keyword "distance" and its value.
+colvars:   Keyword "distance" not found.
+colvars:   Looking for the keyword "distanceDir" and its value.
+colvars:   Keyword "distanceDir" not found.
+colvars:   Looking for the keyword "distanceInv" and its value.
+colvars:   Keyword "distanceInv" not found.
+colvars:   Looking for the keyword "distancePairs" and its value.
+colvars:   Keyword "distancePairs" not found.
+colvars:   Looking for the keyword "distanceVec" and its value.
+colvars:   Keyword "distanceVec" not found.
+colvars:   Looking for the keyword "distanceXY" and its value.
+colvars:   Keyword "distanceXY" not found.
+colvars:   Looking for the keyword "distanceZ" and its value.
+colvars:   Keyword "distanceZ" not found.
+colvars:   Looking for the keyword "eigenvector" and its value.
+colvars:   Keyword "eigenvector" not found.
+colvars:   Looking for the keyword "eulerPhi" and its value.
+colvars:   Keyword "eulerPhi" not found.
+colvars:   Looking for the keyword "eulerPsi" and its value.
+colvars:   Keyword "eulerPsi" not found.
+colvars:   Looking for the keyword "eulerTheta" and its value.
+colvars:   Keyword "eulerTheta" not found.
+colvars:   Looking for the keyword "groupCoord" and its value.
+colvars:   Keyword "groupCoord" not found.
+colvars:   Looking for the keyword "gspath" and its value.
+colvars:   Keyword "gspath" not found.
+colvars:   Looking for the keyword "gspathCV" and its value.
+colvars:   Keyword "gspathCV" not found.
+colvars:   Looking for the keyword "gyration" and its value.
+colvars:   Keyword "gyration" not found.
+colvars:   Looking for the keyword "gzpath" and its value.
+colvars:   Keyword "gzpath" not found.
+colvars:   Looking for the keyword "gzpathCV" and its value.
+colvars:   Keyword "gzpathCV" not found.
+colvars:   Looking for the keyword "hBond" and its value.
+colvars:   Keyword "hBond" not found.
+colvars:   Looking for the keyword "inertia" and its value.
+colvars:   Keyword "inertia" not found.
+colvars:   Looking for the keyword "inertiaZ" and its value.
+colvars:   Keyword "inertiaZ" not found.
+colvars:   Looking for the keyword "linearCombination" and its value.
+colvars:   Keyword "linearCombination" not found.
+colvars:   Looking for the keyword "mapTotal" and its value.
+colvars:   Keyword "mapTotal" not found.
+colvars:   Looking for the keyword "neuralNetwork" and its value.
+colvars:   Keyword "neuralNetwork" not found.
+colvars:   Looking for the keyword "orientation" and its value.
+colvars:   Keyword "orientation" not found.
+colvars:   Looking for the keyword "orientationAngle" and its value.
+colvars:   Keyword "orientationAngle" not found.
+colvars:   Looking for the keyword "orientationProj" and its value.
+colvars:   Keyword "orientationProj" not found.
+colvars:   Looking for the keyword "polarPhi" and its value.
+colvars:   Keyword "polarPhi" not found.
+colvars:   Looking for the keyword "polarTheta" and its value.
+colvars:   Keyword "polarTheta" not found.
+colvars:   Looking for the keyword "rmsd" and its value.
+colvars:   Keyword "rmsd" not found.
+colvars:   Looking for the keyword "selfCoordNum" and its value.
+colvars:   Keyword "selfCoordNum" not found.
+colvars:   Looking for the keyword "spinAngle" and its value.
+colvars:   Keyword "spinAngle" not found.
+colvars:   Looking for the keyword "tilt" and its value.
+colvars:   Keyword "tilt" not found.
+colvars:   All components initialized.
+colvars:   Looking for the keyword "customFunction" and its value.
+colvars:   Keyword "customFunction" not found.
+colvars:   Looking for the keyword "scriptedFunction" and its value.
+colvars:   Keyword "scriptedFunction" not found.
+colvars:   This collective variable is a n-dimensional vector with 153 individual components.
+colvars:   DEPS: disabling feature "scalar" in colvar fitting_group1
+colvars:   DEPS: colvar fitting_group1 enabling "linear"
+colvars:   DEPS: feature "linear" in colvar fitting_group1 enabled, ref_count = 1.
+colvars:   DEPS: colvar fitting_group1 enabling "homogeneous"
+colvars:   DEPS: feature "homogeneous" in colvar fitting_group1 enabled, ref_count = 1.
+colvars:   DEPS: colvar fitting_group1 enabling "single_component"
+colvars:   DEPS: feature "single_component" in colvar fitting_group1 enabled, ref_count = 1.
+colvars:   Looking for the keyword "timeStepFactor" and its value.
+colvars:   Keyword "timeStepFactor" not found.
+colvars:   # timeStepFactor = 1 [default]
+colvars:   Looking for the keyword "width" and its value.
+colvars:   Keyword "width" not found.
+colvars:   # width = 1 [default]
+colvars:   Looking for the keyword "hardLowerBoundary" and its value.
+colvars:   Keyword "hardLowerBoundary" not found.
+colvars:   # hardLowerBoundary = off [default]
+colvars:   DEPS: disabling feature "hard_lower_boundary" in colvar fitting_group1
+colvars:   Looking for the keyword "hardUpperBoundary" and its value.
+colvars:   Keyword "hardUpperBoundary" not found.
+colvars:   # hardUpperBoundary = off [default]
+colvars:   DEPS: disabling feature "hard_upper_boundary" in colvar fitting_group1
+colvars:   Looking for the keyword "expandBoundaries" and its value.
+colvars:   Keyword "expandBoundaries" not found.
+colvars:   # expandBoundaries = off [default]
+colvars:   Looking for the keyword "extendedLagrangian" and its value.
+colvars:   Keyword "extendedLagrangian" not found.
+colvars:   # extendedLagrangian = off [default]
+colvars:   DEPS: disabling feature "extended_Lagrangian" in colvar fitting_group1
+colvars:   Looking for the keyword "outputValue" and its value.
+colvars:   Keyword "outputValue" not found.
+colvars:   # outputValue = on [default]
+colvars:   DEPS: colvar fitting_group1 enabling "output_value"
+colvars:   DEPS: feature "output_value" in colvar fitting_group1 enabled, ref_count = 1.
+colvars:   Looking for the keyword "outputVelocity" and its value.
+colvars:   Keyword "outputVelocity" not found.
+colvars:   # outputVelocity = off [default]
+colvars:   Looking for the keyword "outputSystemForce" and its value.
+colvars:   Keyword "outputSystemForce" not found.
+colvars:   Looking for the keyword "outputTotalForce" and its value.
+colvars:   Keyword "outputTotalForce" not found.
+colvars:   # outputTotalForce = off [default]
+colvars:   DEPS: disabling feature "output_total_force" in colvar fitting_group1
+colvars:   Looking for the keyword "outputAppliedForce" and its value.
+colvars:   Keyword "outputAppliedForce" not found.
+colvars:   # outputAppliedForce = off [default]
+colvars:   DEPS: disabling feature "output_applied_force" in colvar fitting_group1
+colvars:   Looking for the keyword "subtractAppliedForce" and its value.
+colvars:   Keyword "subtractAppliedForce" not found.
+colvars:   # subtractAppliedForce = off [default]
+colvars:   DEPS: disabling feature "subtract_applied_force_from_total_force" in colvar fitting_group1
+colvars:   DEPS: colvar fitting_group1 enabling "active"
+colvars:   active requires alt scalar
+colvars:   DEPS: colvar fitting_group1 testing "scalar"
+colvars:   active requires alt linear
+colvars:   DEPS: colvar fitting_group1 testing "linear"
+colvars:   DEPS: colvar fitting_group1 enabling "linear"
+colvars:   DEPS: bumping ref_count to 1
+colvars:   DEPS: feature "active" in colvar fitting_group1 enabled, ref_count = 1.
+colvars:   Looking for the keyword "runAve" and its value.
+colvars:   Keyword "runAve" not found.
+colvars:   # runAve = off [default]
+colvars:   Looking for the keyword "corrFunc" and its value.
+colvars:   Keyword "corrFunc" not found.
+colvars:   # corrFunc = off [default]
+colvars:   Done initializing collective variable "fitting_group1".
+colvars:   Configuration string for "colvar": "
+colvars: 
+colvars:     name fitting_group1
+colvars:     cartesian {
+colvars:         atoms {
+colvars:             indexGroup heavy_atoms
+colvars:         }
+colvars:     }
+colvars: ".
+colvars: Looking for the keyword "colvar" and its value.
+colvars: Keyword "colvar" not found.
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables initialized, 4 in total.
+colvars: Initializing the collective variables biases.
+colvars: Looking for the keyword "abf" and its value.
+colvars: Keyword "abf" not found.
+colvars: Looking for the keyword "abmd" and its value.
+colvars: Keyword "abmd" not found.
+colvars: Looking for the keyword "ALB" and its value.
+colvars: Keyword "ALB" not found.
+colvars: Looking for the keyword "harmonic" and its value.
+colvars: Keyword value = "
+colvars:     colvars        one
+colvars:     centers        (1.0, 0.1, 0.2)
+colvars:     forceConstant  10.0
+colvars:     outputEnergy   on
+colvars: ".
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new "harmonic" instance.
+colvars:   Looking for the keyword "name" and its value.
+colvars:   Keyword "name" not found.
+colvars:   # name = "harmonic1" [default]
+colvars:   Looking for the keyword "colvars" and its value.
+colvars:   Keyword value = "one".
+colvars:   Looking for the keyword "colvars" and its value.
+colvars:   Keyword "colvars" not found.
+colvars:   # colvars = { one }
+colvars:   Applying this bias to collective variable "one".
+colvars:   Looking for the keyword "stepZeroData" and its value.
+colvars:   Keyword "stepZeroData" not found.
+colvars:   # stepZeroData = off [default]
+colvars:   DEPS: disabling feature "step_zero_data" in bias harmonic1
+colvars:   Looking for the keyword "outputEnergy" and its value.
+colvars:   Keyword value = "on".
+colvars:   Looking for the keyword "outputEnergy" and its value.
+colvars:   Keyword "outputEnergy" not found.
+colvars:   # outputEnergy = on
+colvars:   Looking for the keyword "outputFreq" and its value.
+colvars:   Keyword "outputFreq" not found.
+colvars:   # outputFreq = 10 [default]
+colvars:   Looking for the keyword "bypassExtendedLagrangian" and its value.
+colvars:   Keyword "bypassExtendedLagrangian" not found.
+colvars:   DEPS: disabling feature "bypass_extended_Lagrangian_coordinates" in bias harmonic1
+colvars:   Looking for the keyword "timeStepFactor" and its value.
+colvars:   Keyword "timeStepFactor" not found.
+colvars:   # timeStepFactor = 1 [default]
+colvars:   Looking for the keyword "scaledBiasingForce" and its value.
+colvars:   Keyword "scaledBiasingForce" not found.
+colvars:   DEPS: disabling feature "scale_biasing_force" in bias harmonic1
+colvars:   DEPS: bias harmonic1 enabling "active"
+colvars:     DEPS: colvar one testing "active"
+colvars:     DEPS: re-enabling children's active
+colvars:     DEPS: colvar one enabling "active"
+colvars:     DEPS: bumping ref_count to 1
+colvars:   DEPS: feature "active" in bias harmonic1 enabled, ref_count = 1.
+colvars:   Features of "bias harmonic1" (refcount)
+colvars:   - ON active
+colvars:   -    awake
+colvars:   -    step_zero_data
+colvars:   -    apply_force
+colvars:   -    bypass_extended_Lagrangian_coordinates
+colvars:   -    obtain_total_force
+colvars:   -    output_accumulated_work
+colvars:   -    history_dependent
+colvars:   -    time_dependent
+colvars:   -    require_scalar_variables
+colvars:   -    calculate_a_PMF
+colvars:   -    calculate_TI_samples
+colvars:   -    write_TI_samples_
+colvars:   -    write_TI_PMF
+colvars:   -    scale_biasing_force
+colvars:   -    Bias on extended-Lagrangian variables
+colvars:     * child 1
+colvars:     Features of "colvar one" (refcount)
+colvars:     - ON active (1) 
+colvars:     -    awake
+colvars:     -    gradient
+colvars:     -    collect_gradient
+colvars:     -    collect_atom_ids
+colvars:     -    velocity_from_finite_differences
+colvars:     -    total_force
+colvars:     -    total_force_calculation
+colvars:     -    subtract_applied_force_from_total_force
+colvars:     -    Jacobian_derivative
+colvars:     -    hide_Jacobian_force
+colvars:     -    extended_Lagrangian
+colvars:     -    external
+colvars:     -    Langevin_dynamics
+colvars:     -    output_energy
+colvars:     - ON output_value
+colvars:     -    output_velocity
+colvars:     - ON output_applied_force
+colvars:     -    output_total_force
+colvars:     -    lower_boundary
+colvars:     -    upper_boundary
+colvars:     -    hard_lower_boundary
+colvars:     -    hard_upper_boundary
+colvars:     -    reflecting_lower_boundary
+colvars:     -    reflecting_upper_boundary
+colvars:     -    grid
+colvars:     -    running_average
+colvars:     -    correlation_function
+colvars:     -    scripted
+colvars:     -    custom_function
+colvars:     -    periodic
+colvars:     - ON single_component
+colvars:     -    scalar
+colvars:     - ON linear (1) 
+colvars:     - ON homogeneous
+colvars:     -    multiple_timestep
+colvars:       * child 1
+colvars:       Features of "cvc "distanceDir0001" of type "distanceDir"" (refcount)
+colvars:       - ON active
+colvars:       -    scalar
+colvars:       -    periodic
+colvars:       -    defined_width
+colvars:       - ON defined_lower_boundary
+colvars:       -    defined_upper_boundary
+colvars:       - ON explicit_atom_groups
+colvars:       -    gradient
+colvars:       -    explicit_gradient
+colvars:       -    inverse_gradient
+colvars:       -    Jacobian_derivative
+colvars:       -    total_force_from_one_group
+colvars:       -    debug_gradient
+colvars:       - ON use_minimum-image_with_PBCs
+colvars:       - ON function_of_centers_of_mass
+colvars:       -    scalable_calculation
+colvars:       -    scalable_calculation_of_centers_of_mass
+colvars:       -    collect_atom_ids
+colvars:         * child 1
+colvars:         Features of "atom group group1" (refcount)
+colvars:         -    active
+colvars:         - ON center_to_reference
+colvars:         -    center_to_origin
+colvars:         - ON rotate_to_origin
+colvars:         - ON fitting_group
+colvars:         - ON explicit_atom_gradient (1) 
+colvars:         - ON fit_gradients
+colvars:         -    atomic_forces
+colvars:         -    scalable_group
+colvars:         -    scalable_group_center_of_mass
+colvars:         -    collect_atom_ids
+colvars:         * child 2
+colvars:         Features of "atom group group2" (refcount)
+colvars:         -    active
+colvars:         - ON center_to_reference
+colvars:         -    center_to_origin
+colvars:         - ON rotate_to_origin
+colvars:         - ON fitting_group
+colvars:         - ON explicit_atom_gradient (1) 
+colvars:         - ON fit_gradients
+colvars:         -    atomic_forces
+colvars:         -    scalable_group
+colvars:         -    scalable_group_center_of_mass
+colvars:         -    collect_atom_ids
+colvars:   DEPS: bias harmonic1 enabling "apply_force"
+colvars:     DEPS: colvar one enabling "gradient"
+colvars:       DEPS: cvc "distanceDir0001" of type "distanceDir" enabling "gradient"
+colvars:       DEPS: feature "gradient" in cvc "distanceDir0001" of type "distanceDir" enabled, ref_count = 1.
+colvars:     DEPS: feature "gradient" in colvar one enabled, ref_count = 1.
+colvars:   DEPS: feature "apply_force" in bias harmonic1 enabled, ref_count = 1.
+colvars:   Looking for the keyword "writeTISamples" and its value.
+colvars:   Keyword "writeTISamples" not found.
+colvars:   # writeTISamples = off [default]
+colvars:   DEPS: disabling feature "write_TI_samples_" in bias harmonic1
+colvars:   Looking for the keyword "writeTIPMF" and its value.
+colvars:   Keyword "writeTIPMF" not found.
+colvars:   # writeTIPMF = off [default]
+colvars:   DEPS: disabling feature "write_TI_PMF" in bias harmonic1
+colvars:   Initializing a new restraint bias.
+colvars:   Looking for the keyword "centers" and its value.
+colvars:   Keyword value = "(1.0, 0.1, 0.2)".
+colvars:   Looking for the keyword "centers" and its value.
+colvars:   Keyword "centers" not found.
+colvars:   # centers = { ( 0.9759 , 0.09759 , 0.19518 ) }
+colvars:   colvarbias_restraint: parsing initial centers, i = 0.
+colvars:   colvarbias_restraint: parsing target centers.
+colvars:   Looking for the keyword "targetCenters" and its value.
+colvars:   Keyword "targetCenters" not found.
+colvars:   # targetCenters = { ( 0.9759 , 0.09759 , 0.19518 ) } [default]
+colvars:   Looking for the keyword "outputCenters" and its value.
+colvars:   Keyword "outputCenters" not found.
+colvars:   # outputCenters = off [default]
+colvars:   Looking for the keyword "forceConstant" and its value.
+colvars:   Keyword value = "10.0".
+colvars:   Looking for the keyword "forceConstant" and its value.
+colvars:   Keyword "forceConstant" not found.
+colvars:   # forceConstant = 10
+colvars:   Looking for the keyword "decoupling" and its value.
+colvars:   Keyword "decoupling" not found.
+colvars:   # decoupling = off [default]
+colvars:   Looking for the keyword "targetForceConstant" and its value.
+colvars:   Keyword "targetForceConstant" not found.
+colvars:   # targetForceConstant = -1 [default]
+colvars:   The force constant for colvar "one" will be rescaled to 40 according to the specified width (0.5).
+colvars:   Configuration string for "harmonic": "
+colvars: 
+colvars:     colvars        one
+colvars:     centers        (1.0, 0.1, 0.2)
+colvars:     forceConstant  10.0
+colvars:     outputEnergy   on
+colvars: ".
+colvars: Looking for the keyword "harmonic" and its value.
+colvars: Keyword "harmonic" not found.
+colvars: Looking for the keyword "harmonicWalls" and its value.
+colvars: Keyword "harmonicWalls" not found.
+colvars: Looking for the keyword "histogram" and its value.
+colvars: Keyword "histogram" not found.
+colvars: Looking for the keyword "histogramRestraint" and its value.
+colvars: Keyword "histogramRestraint" not found.
+colvars: Looking for the keyword "linear" and its value.
+colvars: Keyword "linear" not found.
+colvars: Looking for the keyword "metadynamics" and its value.
+colvars: Keyword "metadynamics" not found.
+colvars: Looking for the keyword "reweightaMD" and its value.
+colvars: Keyword "reweightaMD" not found.
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables biases initialized, 1 in total.
+colvars: Configuration string for "colvarmodule": "
+colvars: colvarsTrajFrequency 1
+colvars: colvarsRestartFrequency 10
+colvars: indexFile index.ndx
+colvars: colvar {
+colvars:     name one
+colvars:     outputAppliedForce on
+colvars:     width 0.5
+colvars:     distanceDir {
+colvars:         scalable off
+colvars:         group1 {
+colvars:             indexGroup group1
+colvars:             centerToReference yes
+colvars:             rotateToReference yes
+colvars:             fittingGroup {
+colvars:                 indexGroup heavy_atoms
+colvars:             }
+colvars:             refPositionsFile heavy_atoms_refpos.xyz
+colvars:         }
+colvars:         group2 {
+colvars:             indexGroup group2
+colvars:             centerToReference yes
+colvars:             rotateToReference yes
+colvars:             fittingGroup {
+colvars:                 indexGroup heavy_atoms
+colvars:             }
+colvars:             refPositionsFile heavy_atoms_refpos.xyz
+colvars:         }
+colvars:     }
+colvars: }
+colvars: colvar {
+colvars:     name group1
+colvars:     cartesian {
+colvars:         atoms {
+colvars:             indexGroup group1
+colvars:         }
+colvars:     }
+colvars: }
+colvars: colvar {
+colvars:     name group2
+colvars:     cartesian {
+colvars:         atoms {
+colvars:             indexGroup group2
+colvars:         }
+colvars:     }
+colvars: }
+colvars: colvar {
+colvars:     name fitting_group1
+colvars:     cartesian {
+colvars:         atoms {
+colvars:             indexGroup heavy_atoms
+colvars:         }
+colvars:     }
+colvars: }
+colvars: harmonic {
+colvars:     colvars        one
+colvars:     centers        (1.0, 0.1, 0.2)
+colvars:     forceConstant  10.0
+colvars:     outputEnergy   on
+colvars: }
+colvars: ".
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module (re)initialized.
+colvars: ----------------------------------------------------------------------
+colvars: Updating NAMD interface:
+colvars: updating atomic data (51 atoms).
+colvars: updating group data (0 scalable groups, 0 atoms in total).
+colvars: updating grid object data (0 grid objects in total).
+colvars: 
+colvars: SUMMARY OF COLVARS FEATURES USED SO FAR AND THEIR CITATIONS:
+colvars: 
+colvars: - Colvars module:
+colvars: - Colvars-NAMD interface:
+colvars: - Harmonic colvar bias implementation:
+colvars: - Moving frame of reference:
+colvars: - Optimal rotation via flexible fitting:
+colvars: - cartesian colvar component:
+colvars: - distance colvar component:
+colvars: - distanceDir colvar component (derived from distance):
+colvars:   Fiorin2013 https://doi.org/10.1080/00268976.2013.813594
+colvars: 
+colvars: - NAMD engine:
+colvars:   Phillips2020 https://doi.org/10.1063/5.0014475
+colvars: 
+colvars: updating target temperature (T = 0 K).
+colvars: Called script run with 3 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "load"
+colvars: load
+colvars: Using simple-cast script::obj_to_str(): result = "test.colvars.state"
+colvars: test.colvars.state
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "load"
+colvars: Executing script function "cv_load"
+colvars: Using simple-cast script::obj_to_str(): result = "test.colvars.state"
+colvars: ----------------------------------------------------------------------
+colvars: Loading state from text file "test.colvars.state".
+colvars: Looking for the keyword "step" and its value.
+colvars: Keyword value = "20".
+colvars: Looking for the keyword "step" and its value.
+colvars: Keyword "step" not found.
+colvars: Looking for the keyword "version" and its value.
+colvars: Keyword value = "2024-10-11".
+colvars: Looking for the keyword "version" and its value.
+colvars: Keyword "version" not found.
+colvars: Looking for the keyword "units" and its value.
+colvars: Keyword "units" not found.
+colvars:   Looking for the keyword "name" and its value.
+colvars:   Keyword value = "one".
+colvars:   Looking for the keyword "name" and its value.
+colvars:   Keyword "name" not found.
+colvars:   Looking for the keyword "x" and its value.
+colvars:   Keyword value = "(     -0.30360404081666 ,  -7.3012941347679e-05 ,      0.95279828981212 )".
+colvars:   Looking for the keyword "x" and its value.
+colvars:   Keyword "x" not found.
+colvars:   Restarting collective variable "one" from value: ( -0.303604 , -7.30129e-05 , 0.952798 )
+colvars:   Looking for the keyword "name" and its value.
+colvars:   Keyword value = "group1".
+colvars:   Looking for the keyword "name" and its value.
+colvars:   Keyword "name" not found.
+colvars:   Ignoring state of colvar "group1": this colvar is named "one".
+colvars:   Looking for the keyword "name" and its value.
+colvars:   Keyword value = "group1".
+colvars:   Looking for the keyword "name" and its value.
+colvars:   Keyword "name" not found.
+colvars:   Looking for the keyword "x" and its value.
+colvars:   Keyword value = "(       8.2839564797565 ,     0.040334089702466 ,     -0.75469277487022 ,       6.9330916258798 ,     -0.55188978329377 ,      -0.5769830051483 ,       6.1553969711517 ,     -0.37594665090128 ,      0.72983610650554 ,       4.9492269022447 ,     -0.16331739498617 ,      0.72235927156532 )".
+colvars:   Looking for the keyword "x" and its value.
+colvars:   Keyword "x" not found.
+colvars:   Restarting collective variable "group1" from value: ( 8.28396 , 0.0403341 , -0.754693 , 6.93309 , -0.55189 , -0.576983 , 6.1554 , -0.375947 , 0.729836 , 4.94923 , -0.163317 , 0.722359 )
+colvars:   Looking for the keyword "name" and its value.
+colvars:   Keyword value = "group2".
+colvars:   Looking for the keyword "name" and its value.
+colvars:   Keyword "name" not found.
+colvars:   Ignoring state of colvar "group2": this colvar is named "one".
+colvars:   Looking for the keyword "name" and its value.
+colvars:   Keyword value = "group2".
+colvars:   Looking for the keyword "name" and its value.
+colvars:   Keyword "name" not found.
+colvars:   Ignoring state of colvar "group2": this colvar is named "group1".
+colvars:   Looking for the keyword "name" and its value.
+colvars:   Keyword value = "group2".
+colvars:   Looking for the keyword "name" and its value.
+colvars:   Keyword "name" not found.
+colvars:   Looking for the keyword "x" and its value.
+colvars:   Keyword value = "(       6.8638035298209 ,     -0.26321917795372 ,       1.9077241989278 ,       6.1769195352621 ,      -0.1611081435099 ,       3.1947897437904 ,       5.3210770751533 ,       1.0951579306264 ,       3.3524452234051 ,       4.1612311509276 ,       1.0251600738253 ,       3.6934589086536 )".
+colvars:   Looking for the keyword "x" and its value.
+colvars:   Keyword "x" not found.
+colvars:   Restarting collective variable "group2" from value: ( 6.8638 , -0.263219 , 1.90772 , 6.17692 , -0.161108 , 3.19479 , 5.32108 , 1.09516 , 3.35245 , 4.16123 , 1.02516 , 3.69346 )
+colvars:   Looking for the keyword "name" and its value.
+colvars:   Keyword value = "fitting_group1".
+colvars:   Looking for the keyword "name" and its value.
+colvars:   Keyword "name" not found.
+colvars:   Ignoring state of colvar "fitting_group1": this colvar is named "one".
+colvars:   Looking for the keyword "name" and its value.
+colvars:   Keyword value = "fitting_group1".
+colvars:   Looking for the keyword "name" and its value.
+colvars:   Keyword "name" not found.
+colvars:   Ignoring state of colvar "fitting_group1": this colvar is named "group1".
+colvars:   Looking for the keyword "name" and its value.
+colvars:   Keyword value = "fitting_group1".
+colvars:   Looking for the keyword "name" and its value.
+colvars:   Keyword "name" not found.
+colvars:   Ignoring state of colvar "fitting_group1": this colvar is named "group2".
+colvars:   Looking for the keyword "name" and its value.
+colvars:   Keyword value = "fitting_group1".
+colvars:   Looking for the keyword "name" and its value.
+colvars:   Keyword "name" not found.
+colvars:   Looking for the keyword "x" and its value.
+colvars:   Keyword value = "(       8.2839564797565 ,     0.040334089702466 ,     -0.75469277487022 ,       6.9330916258798 ,     -0.55188978329377 ,      -0.5769830051483 ,       7.0480762025172 ,      -2.0513347736704 ,     -0.93377134820149 ,       6.1553969711517 ,     -0.37594665090128 ,      0.72983610650554 ,       4.9492269022447 ,     -0.16331739498617 ,      0.72235927156532 ,       6.8638035298209 ,     -0.26321917795372 ,       1.9077241989278 ,       6.1769195352621 ,      -0.1611081435099 ,       3.1947897437904 ,       7.0809081020816 ,     -0.35496020632887 ,       4.3146586251214 ,       5.3210770751533 ,       1.0951579306264 ,       3.3524452234051 ,       4.1612311509276 ,       1.0251600738253 ,       3.6934589086536 ,       5.8432995748295 ,       2.2535778944039 ,       2.9902963417856 ,       5.2384055225152 ,       3.5783754026257 ,       2.9215354050906 ,       6.3223993673226 ,       4.5011441587991 ,       2.3655584831763 ,       3.8818312912342 ,       3.7064721784147 ,       2.0444644100133 ,       2.7920736373314 ,       4.1608362314759 ,       2.4877638737485 ,       3.9386798899873 ,       3.2395859717867 ,      0.73126389979658 ,       2.6624894551197 ,       3.0062849992536 ,     -0.10369017207615 ,       3.0530237576774 ,       2.7050981729996 ,       -1.515126439405 ,       1.5978477264343 ,       2.1831908534433 ,       0.4458975934194 ,      0.37935536668417 ,       2.5812137098021 ,      0.51015292695301 ,       2.0475904030464 ,       1.0706502363152 ,        1.069723927279 ,       1.1690699177228 ,      0.11658295312925 ,       1.6974226380185 ,       2.0431803877623 ,      -1.1033045581944 ,       2.0106005316873 ,      0.56210382605836 ,      0.61178504571473 ,       2.9428051810465 ,     -0.60199958586972 ,      0.34968520789238 ,       3.1615301713297 ,       1.3167209916681 ,       1.3457617287353 ,       3.7754423945574 ,      0.84267356054463 ,       1.9787990415851 ,       5.0254234233262 ,       2.0796156959584 ,       2.6878063101542 ,       5.6821293955537 ,     -0.33739104868865 ,       2.9146961524331 ,       4.9679941584516 ,      -1.1371464701093 ,        3.062469534534 ,       5.8877740932039 ,     -0.51179726121506 ,       3.5352900024754 ,       3.8463150986082 ,      -1.5180503491383 ,       4.5391900691402 ,       3.4442608843563 ,     -0.69961559166787 ,       5.4143954882994 ,       2.4637912416459 ,      -2.7602287545827 ,       3.8895007500064 ,       2.8949751960402 ,      -3.8174896819283 ,       4.5099047856922 ,       2.8146284855071 ,      -2.6251714284554 ,       2.6732886369457 ,       2.4014323234568 ,      -3.7726963733907 ,       1.8037184430191 ,       1.9982779981764 ,      -3.3886595184775 ,      0.88672154595831 ,      0.87409788378727 ,      -4.3225504216986 ,       1.0700082818202 ,       3.2121699488068 ,      -5.4999729212229 ,      0.81876098547252 ,       3.3291853384002 ,      -3.3690633481624 ,      0.69157744271515 ,       4.2041288719456 ,      -3.7011250996533 ,     0.046206366217123 ,        5.434092539774 ,      -2.3903901778542 ,     -0.31709933730245 ,       6.1701094743001 ,      -4.4618292827148 ,      0.98680918149928 ,       6.4395743693712 ,      -5.3588837067265 ,       0.5981100423375 ,       7.2179576344598 ,      -6.2383325096938 ,       3.6054824579338 ,       6.7336443061013 ,      -6.9602157879944 ,       4.2977470185681 ,       7.4756432850253 ,       -6.741403987979 ,       3.1822575304318 ,       5.5078493030856 ,      -4.1287524553974 ,       2.2462119095443 ,       6.4096637239512 ,      -4.8089365560512 ,       3.2066271871716 ,       7.2417022510827 ,      -4.0950888618816 ,       4.5754896432564 ,       7.2828123626203 )".
+colvars:   Looking for the keyword "x" and its value.
+colvars:   Keyword "x" not found.
+colvars:   Restarting collective variable "fitting_group1" from value: ( 8.28396 , 0.0403341 , -0.754693 , 6.93309 , -0.55189 , -0.576983 , 7.04808 , -2.05133 , -0.933771 , 6.1554 , -0.375947 , 0.729836 , 4.94923 , -0.163317 , 0.722359 , 6.8638 , -0.263219 , 1.90772 , 6.17692 , -0.161108 , 3.19479 , 7.08091 , -0.35496 , 4.31466 , 5.32108 , 1.09516 , 3.35245 , 4.16123 , 1.02516 , 3.69346 , 5.8433 , 2.25358 , 2.9903 , 5.23841 , 3.57838 , 2.92154 , 6.3224 , 4.50114 , 2.36556 , 3.88183 , 3.70647 , 2.04446 , 2.79207 , 4.16084 , 2.48776 , 3.93868 , 3.23959 , 0.731264 , 2.66249 , 3.00628 , -0.10369 , 3.05302 , 2.7051 , -1.51513 , 1.59785 , 2.18319 , 0.445898 , 0.379355 , 2.58121 , 0.510153 , 2.04759 , 1.07065 , 1.06972 , 1.16907 , 0.116583 , 1.69742 , 2.04318 , -1.1033 , 2.0106 , 0.562104 , 0.611785 , 2.94281 , -0.602 , 0.349685 , 3.16153 , 1.31672 , 1.34576 , 3.77544 , 0.842674 , 1.9788 , 5.02542 , 2.07962 , 2.68781 , 5.68213 , -0.337391 , 2.9147 , 4.96799 , -1.13715 , 3.06247 , 5.88777 , -0.511797 , 3.53529 , 3.84632 , -1.51805 , 4.53919 , 3.44426 , -0.699616 , 5.4144 , 2.46379 , -2.76023 , 3.8895 , 2.89498 , -3.81749 , 4.5099 , 2.81463 , -2.62517 , 2.67329 , 2.40143 , -3.7727 , 1.80372 , 1.99828 , -3.38866 , 0.886722 , 0.874098 , -4.32255 , 1.07001 , 3.21217 , -5.49997 , 0.818761 , 3.32919 , -3.36906 , 0.691577 , 4.20413 , -3.70113 , 0.0462064 , 5.43409 , -2.39039 , -0.317099 , 6.17011 , -4.46183 , 0.986809 , 6.43957 , -5.35888 , 0.59811 , 7.21796 , -6.23833 , 3.60548 , 6.73364 , -6.96022 , 4.29775 , 7.47564 , -6.7414 , 3.18226 , 5.50785 , -4.12875 , 2.24621 , 6.40966 , -4.80894 , 3.20663 , 7.2417 , -4.09509 , 4.57549 , 7.28281 )
+colvars:   Looking for the keyword "name" and its value.
+colvars:   Keyword value = "harmonic1".
+colvars:   Looking for the keyword "name" and its value.
+colvars:   Keyword "name" not found.
+colvars:   Looking for the keyword "step" and its value.
+colvars:   Keyword value = "20".
+colvars:   Looking for the keyword "step" and its value.
+colvars:   Keyword "step" not found.
+colvars:   Looking for the keyword "step" and its value.
+colvars:   Keyword value = "20".
+colvars:   Looking for the keyword "step" and its value.
+colvars:   Keyword "step" not found.
+colvars:   Looking for the keyword "step" and its value.
+colvars:   Keyword value = "20".
+colvars:   Looking for the keyword "step" and its value.
+colvars:   Keyword "step" not found.
+colvars:   Restarted harmonic bias "harmonic1" with step number 20.
+colvars: ----------------------------------------------------------------------
+colvars: Updating NAMD interface:
+colvars: updating atomic data (51 atoms).
+colvars: updating group data (0 scalable groups, 0 atoms in total).
+colvars: updating grid object data (0 grid objects in total).
+colvars: updating target temperature (T = 0 K).
+colvars: Current simulation parameters: initial step = 20, integration timestep = 1
+colvars: Updating atomic parameters (masses, charges, etc).
+colvars: Re-initialized atom group for variable "one":0/0. 4 atoms: total mass = 54.028, total charge = -0.72.
+colvars: Re-initialized atom group for variable "one":0/1. 4 atoms: total mass = 54.028, total charge = -0.4.
+colvars: Re-initialized atom group for variable "group1":0/0. 4 atoms: total mass = 54.028, total charge = -0.72.
+colvars: Re-initialized atom group for variable "group2":0/0. 4 atoms: total mass = 54.028, total charge = -0.4.
+colvars: Re-initialized atom group for variable "fitting_group1":0/0. 51 atoms: total mass = 674.397, total charge = -7.64.
+colvars: The restart output state file will be "test.restart.tmp.colvars.state".
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 20
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 20, atoms_ids[size = 51] = { 0, 3, 9, 10, 5, 11, 13, 15, 19, 20, 21, 23, 25, 29, 30, 31, 33, 35, 39, 40, 41, 43, 45, 49, 50, 51, 53, 55, 59, 60, 61, 63, 65, 69, 70, 71, 73, 75, 79, 80, 81, 83, 85, 89, 90, 91, 92, 93, 96, 98, 100 }
+colvars: Step 20, atoms_refcount[size = 51] = { 5, 5, 5, 5, 3, 5, 5, 3, 5, 5, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3 }
+colvars: Step 20, atoms_masses[size = 51] = { 14.007, 12.011, 12.011, 15.999, 12.011, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011, 12.011 }
+colvars: Step 20, atoms_charges[size = 51] = { -0.62, -0.1, 0.51, -0.51, -0.27, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, 0.07, -0.27 }
+colvars: Step 20, atoms_positions[size = 51] = { (  8.28395647975654e+00 ,  4.03340897024664e-02 , -7.54692774870218e-01 ), (  6.93309162587977e+00 , -5.51889783293773e-01 , -5.76983005148295e-01 ), (  6.15539697115169e+00 , -3.75946650901275e-01 ,  7.29836106505539e-01 ), (  4.94922690224466e+00 , -1.63317394986167e-01 ,  7.22359271565317e-01 ), (  7.04807620251723e+00 , -2.05133477367044e+00 , -9.33771348201489e-01 ), (  6.86380352982087e+00 , -2.63219177953716e-01 ,  1.90772419892779e+00 ), (  6.17691953526213e+00 , -1.61108143509896e-01 ,  3.19478974379045e+00 ), (  7.08090810208157e+00 , -3.54960206328871e-01 ,  4.31465862512141e+00 ), (  5.32107707515329e+00 ,  1.09515793062643e+00 ,  3.35244522340509e+00 ), (  4.16123115092757e+00 ,  1.02516007382529e+00 ,  3.69345890865362e+00 ), (  5.84329957482954e+00 ,  2.25357789440387e+00 ,  2.99029634178557e+00 ), (  5.23840552251523e+00 ,  3.57837540262567e+00 ,  2.92153540509063e+00 ), (  6.32239936732264e+00 ,  4.50114415879910e+00 ,  2.36555848317626e+00 ), (  3.88183129123417e+00 ,  3.70647217841465e+00 ,  2.04446441001327e+00 ), (  2.79207363733137e+00 ,  4.16083623147590e+00 ,  2.48776387374853e+00 ), (  3.93867988998728e+00 ,  3.23958597178669e+00 ,  7.31263899796578e-01 ), (  2.66248945511966e+00 ,  3.00628499925364e+00 , -1.03690172076150e-01 ), (  3.05302375767742e+00 ,  2.70509817299964e+00 , -1.51512643940498e+00 ), (  1.59784772643429e+00 ,  2.18319085344327e+00 ,  4.45897593419401e-01 ), (  3.79355366684171e-01 ,  2.58121370980211e+00 ,  5.10152926953013e-01 ), (  2.04759040304637e+00 ,  1.07065023631519e+00 ,  1.06972392727901e+00 ), (  1.16906991772277e+00 ,  1.16582953129249e-01 ,  1.69742263801853e+00 ), (  2.04318038776227e+00 , -1.10330455819436e+00 ,  2.01060053168732e+00 ), (  5.62103826058360e-01 ,  6.11785045714727e-01 ,  2.94280518104649e+00 ), ( -6.01999585869718e-01 ,  3.49685207892384e-01 ,  3.16153017132967e+00 ), (  1.31672099166815e+00 ,  1.34576172873528e+00 ,  3.77544239455742e+00 ), (  8.42673560544634e-01 ,  1.97879904158510e+00 ,  5.02542342332618e+00 ), (  2.07961569595841e+00 ,  2.68780631015424e+00 ,  5.68212939555367e+00 ), ( -3.37391048688651e-01 ,  2.91469615243309e+00 ,  4.96799415845159e+00 ), ( -1.13714647010933e+00 ,  3.06246953453401e+00 ,  5.88777409320388e+00 ), ( -5.11797261215062e-01 ,  3.53529000247540e+00 ,  3.84631509860824e+00 ), ( -1.51805034913830e+00 ,  4.53919006914023e+00 ,  3.44426088435633e+00 ), ( -6.99615591667867e-01 ,  5.41439548829936e+00 ,  2.46379124164586e+00 ), ( -2.76022875458268e+00 ,  3.88950075000640e+00 ,  2.89497519604018e+00 ), ( -3.81748968192835e+00 ,  4.50990478569222e+00 ,  2.81462848550707e+00 ), ( -2.62517142845536e+00 ,  2.67328863694572e+00 ,  2.40143232345677e+00 ), ( -3.77269637339072e+00 ,  1.80371844301910e+00 ,  1.99827799817643e+00 ), ( -3.38865951847747e+00 ,  8.86721545958307e-01 ,  8.74097883787267e-01 ), ( -4.32255042169857e+00 ,  1.07000828182024e+00 ,  3.21216994880678e+00 ), ( -5.49997292122287e+00 ,  8.18760985472524e-01 ,  3.32918533840020e+00 ), ( -3.36906334816240e+00 ,  6.91577442715154e-01 ,  4.20412887194558e+00 ), ( -3.70112509965331e+00 ,  4.62063662171233e-02 ,  5.43409253977396e+00 ), ( -2.39039017785424e+00 , -3.17099337302450e-01 ,  6.17010947430015e+00 ), ( -4.46182928271480e+00 ,  9.86809181499275e-01 ,  6.43957436937118e+00 ), ( -5.35888370672653e+00 ,  5.98110042337499e-01 ,  7.21795763445978e+00 ), ( -6.23833250969378e+00 ,  3.60548245793384e+00 ,  6.73364430610127e+00 ), ( -6.96021578799442e+00 ,  4.29774701856807e+00 ,  7.47564328502527e+00 ), ( -6.74140398797900e+00 ,  3.18225753043178e+00 ,  5.50784930308555e+00 ), ( -4.12875245539737e+00 ,  2.24621190954430e+00 ,  6.40966372395121e+00 ), ( -4.80893655605122e+00 ,  3.20662718717156e+00 ,  7.24170225108268e+00 ), ( -4.09508886188165e+00 ,  4.57548964325637e+00 ,  7.28281236262029e+00 ) }
+colvars: Step 20, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 20, atom_groups_ids[size = 0] = 
+colvars: Step 20, atom_groups_refcount[size = 0] = 
+colvars: Step 20, atom_groups_masses[size = 0] = 
+colvars: Step 20, atom_groups_charges[size = 0] = 
+colvars: Step 20, atom_groups_coms[size = 0] = 
+colvars: Step 20, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 20, volmaps_ids[size = 0] = 
+colvars: Step 20, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 20
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   [1/4]: calc_colvars_items_smp(), first = 3, last = 3, cv = fitting_group1, cvc = 0
+colvars:   [2/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = group2, cvc = 0
+colvars:   [3/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = group1, cvc = 0
+colvars:   Calculating colvar "group1", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar "group2", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar "fitting_group1", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:     Colvar component no. 1 within colvar "group1" has value (  8.28395647975654e+00 ,  4.03340897024664e-02 , -7.54692774870218e-01 ,  6.93309162587977e+00 , -5.51889783293773e-01 , -5.76983005148295e-01 ,  6.15539697115169e+00 , -3.75946650901275e-01 ,  7.29836106505539e-01 ,  4.94922690224466e+00 , -1.63317394986167e-01 ,  7.22359271565317e-01 ).
+colvars:     Colvar component no. 1 within colvar "group2" has value (  6.86380352982087e+00 , -2.63219177953716e-01 ,  1.90772419892779e+00 ,  6.17691953526213e+00 , -1.61108143509896e-01 ,  3.19478974379045e+00 ,  5.32107707515329e+00 ,  1.09515793062643e+00 ,  3.35244522340509e+00 ,  4.16123115092757e+00 ,  1.02516007382529e+00 ,  3.69345890865362e+00 ).
+colvars:   Calculating gradients of colvar "group1".
+colvars:     Done calculating gradients of colvar "group1".
+colvars:   Calculating gradients of colvar "group2".
+colvars:     Colvar component no. 1 within colvar "one" has value ( -3.03604040816661e-01 , -7.30129413476793e-05 ,  9.52798289812123e-01 ).
+colvars:     Done calculating gradients of colvar "group2".
+colvars:   Done calculating colvar "group2".
+colvars:   Done calculating colvar "group1".
+colvars:   Calculating gradients of colvar "one".
+colvars:     Calculating fit gradients.
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Colvar component no. 1 within colvar "fitting_group1" has value (  8.28395647975654e+00 ,  4.03340897024664e-02 , -7.54692774870218e-01 ,  6.93309162587977e+00 , -5.51889783293773e-01 , -5.76983005148295e-01 ,  7.04807620251723e+00 , -2.05133477367044e+00 , -9.33771348201489e-01 ,  6.15539697115169e+00 , -3.75946650901275e-01 ,  7.29836106505539e-01 ,  4.94922690224466e+00 , -1.63317394986167e-01 ,  7.22359271565317e-01 ,  6.86380352982087e+00 , -2.63219177953716e-01 ,  1.90772419892779e+00 ,  6.17691953526213e+00 , -1.61108143509896e-01 ,  3.19478974379045e+00 ,  7.08090810208157e+00 , -3.54960206328871e-01 ,  4.31465862512141e+00 ,  5.32107707515329e+00 ,  1.09515793062643e+00 ,  3.35244522340509e+00 ,  4.16123115092757e+00 ,  1.02516007382529e+00 ,  3.69345890865362e+00 ,  5.84329957482954e+00 ,  2.25357789440387e+00 ,  2.99029634178557e+00 ,  5.23840552251523e+00 ,  3.57837540262567e+00 ,  2.92153540509063e+00 ,  6.32239936732264e+00 ,  4.50114415879910e+00 ,  2.36555848317626e+00 ,  3.88183129123417e+00 ,  3.70647217841465e+00 ,  2.04446441001327e+00 ,  2.79207363733137e+00 ,  4.16083623147590e+00 ,  2.48776387374853e+00 ,  3.93867988998728e+00 ,  3.23958597178669e+00 ,  7.31263899796578e-01 ,  2.66248945511966e+00 ,  3.00628499925364e+00 , -1.03690172076150e-01 ,  3.05302375767742e+00 ,  2.70509817299964e+00 , -1.51512643940498e+00 ,  1.59784772643429e+00 ,  2.18319085344327e+00 ,  4.45897593419401e-01 ,  3.79355366684171e-01 ,  2.58121370980211e+00 ,  5.10152926953013e-01 ,  2.04759040304637e+00 ,  1.07065023631519e+00 ,  1.06972392727901e+00 ,  1.16906991772277e+00 ,  1.16582953129249e-01 ,  1.69742263801853e+00 ,  2.04318038776227e+00 , -1.10330455819436e+00 ,  2.01060053168732e+00 ,  5.62103826058360e-01 ,  6.11785045714727e-01 ,  2.94280518104649e+00 , -6.01999585869718e-01 ,  3.49685207892384e-01 ,  3.16153017132967e+00 ,  1.31672099166815e+00 ,  1.34576172873528e+00 ,  3.77544239455742e+00 ,  8.42673560544634e-01 ,  1.97879904158510e+00 ,  5.02542342332618e+00 ,  2.07961569595841e+00 ,  2.68780631015424e+00 ,  5.68212939555367e+00 , -3.37391048688651e-01 ,  2.91469615243309e+00 ,  4.96799415845159e+00 , -1.13714647010933e+00 ,  3.06246953453401e+00 ,  5.88777409320388e+00 , -5.11797261215062e-01 ,  3.53529000247540e+00 ,  3.84631509860824e+00 , -1.51805034913830e+00 ,  4.53919006914023e+00 ,  3.44426088435633e+00 , -6.99615591667867e-01 ,  5.41439548829936e+00 ,  2.46379124164586e+00 , -2.76022875458268e+00 ,  3.88950075000640e+00 ,  2.89497519604018e+00 , -3.81748968192835e+00 ,  4.50990478569222e+00 ,  2.81462848550707e+00 , -2.62517142845536e+00 ,  2.67328863694572e+00 ,  2.40143232345677e+00 , -3.77269637339072e+00 ,  1.80371844301910e+00 ,  1.99827799817643e+00 , -3.38865951847747e+00 ,  8.86721545958307e-01 ,  8.74097883787267e-01 , -4.32255042169857e+00 ,  1.07000828182024e+00 ,  3.21216994880678e+00 , -5.49997292122287e+00 ,  8.18760985472524e-01 ,  3.32918533840020e+00 , -3.36906334816240e+00 ,  6.91577442715154e-01 ,  4.20412887194558e+00 , -3.70112509965331e+00 ,  4.62063662171233e-02 ,  5.43409253977396e+00 , -2.39039017785424e+00 , -3.17099337302450e-01 ,  6.17010947430015e+00 , -4.46182928271480e+00 ,  9.86809181499275e-01 ,  6.43957436937118e+00 , -5.35888370672653e+00 ,  5.98110042337499e-01 ,  7.21795763445978e+00 , -6.23833250969378e+00 ,  3.60548245793384e+00 ,  6.73364430610127e+00 , -6.96021578799442e+00 ,  4.29774701856807e+00 ,  7.47564328502527e+00 , -6.74140398797900e+00 ,  3.18225753043178e+00 ,  5.50784930308555e+00 , -4.12875245539737e+00 ,  2.24621190954430e+00 ,  6.40966372395121e+00 , -4.80893655605122e+00 ,  3.20662718717156e+00 ,  7.24170225108268e+00 , -4.09508886188165e+00 ,  4.57548964325637e+00 ,  7.28281236262029e+00 ).
+colvars:   Calculating gradients of colvar "fitting_group1".
+colvars:     Done calculating gradients of colvar "fitting_group1".
+colvars:   Done calculating colvar "fitting_group1".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Calculating fit gradients.
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value ( -3.03604040816661e-01 , -7.30129413476793e-05 ,  9.52798289812123e-01 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "group1"'s properties.
+colvars:   Colvar "group1" has value (  8.28395647975654e+00 ,  4.03340897024664e-02 , -7.54692774870218e-01 ,  6.93309162587977e+00 , -5.51889783293773e-01 , -5.76983005148295e-01 ,  6.15539697115169e+00 , -3.75946650901275e-01 ,  7.29836106505539e-01 ,  4.94922690224466e+00 , -1.63317394986167e-01 ,  7.22359271565317e-01 ).
+colvars:   Done calculating colvar "group1"'s properties.
+colvars:   Calculating colvar "group2"'s properties.
+colvars:   Colvar "group2" has value (  6.86380352982087e+00 , -2.63219177953716e-01 ,  1.90772419892779e+00 ,  6.17691953526213e+00 , -1.61108143509896e-01 ,  3.19478974379045e+00 ,  5.32107707515329e+00 ,  1.09515793062643e+00 ,  3.35244522340509e+00 ,  4.16123115092757e+00 ,  1.02516007382529e+00 ,  3.69345890865362e+00 ).
+colvars:   Done calculating colvar "group2"'s properties.
+colvars:   Calculating colvar "fitting_group1"'s properties.
+colvars:   Colvar "fitting_group1" has value (  8.28395647975654e+00 ,  4.03340897024664e-02 , -7.54692774870218e-01 ,  6.93309162587977e+00 , -5.51889783293773e-01 , -5.76983005148295e-01 ,  7.04807620251723e+00 , -2.05133477367044e+00 , -9.33771348201489e-01 ,  6.15539697115169e+00 , -3.75946650901275e-01 ,  7.29836106505539e-01 ,  4.94922690224466e+00 , -1.63317394986167e-01 ,  7.22359271565317e-01 ,  6.86380352982087e+00 , -2.63219177953716e-01 ,  1.90772419892779e+00 ,  6.17691953526213e+00 , -1.61108143509896e-01 ,  3.19478974379045e+00 ,  7.08090810208157e+00 , -3.54960206328871e-01 ,  4.31465862512141e+00 ,  5.32107707515329e+00 ,  1.09515793062643e+00 ,  3.35244522340509e+00 ,  4.16123115092757e+00 ,  1.02516007382529e+00 ,  3.69345890865362e+00 ,  5.84329957482954e+00 ,  2.25357789440387e+00 ,  2.99029634178557e+00 ,  5.23840552251523e+00 ,  3.57837540262567e+00 ,  2.92153540509063e+00 ,  6.32239936732264e+00 ,  4.50114415879910e+00 ,  2.36555848317626e+00 ,  3.88183129123417e+00 ,  3.70647217841465e+00 ,  2.04446441001327e+00 ,  2.79207363733137e+00 ,  4.16083623147590e+00 ,  2.48776387374853e+00 ,  3.93867988998728e+00 ,  3.23958597178669e+00 ,  7.31263899796578e-01 ,  2.66248945511966e+00 ,  3.00628499925364e+00 , -1.03690172076150e-01 ,  3.05302375767742e+00 ,  2.70509817299964e+00 , -1.51512643940498e+00 ,  1.59784772643429e+00 ,  2.18319085344327e+00 ,  4.45897593419401e-01 ,  3.79355366684171e-01 ,  2.58121370980211e+00 ,  5.10152926953013e-01 ,  2.04759040304637e+00 ,  1.07065023631519e+00 ,  1.06972392727901e+00 ,  1.16906991772277e+00 ,  1.16582953129249e-01 ,  1.69742263801853e+00 ,  2.04318038776227e+00 , -1.10330455819436e+00 ,  2.01060053168732e+00 ,  5.62103826058360e-01 ,  6.11785045714727e-01 ,  2.94280518104649e+00 , -6.01999585869718e-01 ,  3.49685207892384e-01 ,  3.16153017132967e+00 ,  1.31672099166815e+00 ,  1.34576172873528e+00 ,  3.77544239455742e+00 ,  8.42673560544634e-01 ,  1.97879904158510e+00 ,  5.02542342332618e+00 ,  2.07961569595841e+00 ,  2.68780631015424e+00 ,  5.68212939555367e+00 , -3.37391048688651e-01 ,  2.91469615243309e+00 ,  4.96799415845159e+00 , -1.13714647010933e+00 ,  3.06246953453401e+00 ,  5.88777409320388e+00 , -5.11797261215062e-01 ,  3.53529000247540e+00 ,  3.84631509860824e+00 , -1.51805034913830e+00 ,  4.53919006914023e+00 ,  3.44426088435633e+00 , -6.99615591667867e-01 ,  5.41439548829936e+00 ,  2.46379124164586e+00 , -2.76022875458268e+00 ,  3.88950075000640e+00 ,  2.89497519604018e+00 , -3.81748968192835e+00 ,  4.50990478569222e+00 ,  2.81462848550707e+00 , -2.62517142845536e+00 ,  2.67328863694572e+00 ,  2.40143232345677e+00 , -3.77269637339072e+00 ,  1.80371844301910e+00 ,  1.99827799817643e+00 , -3.38865951847747e+00 ,  8.86721545958307e-01 ,  8.74097883787267e-01 , -4.32255042169857e+00 ,  1.07000828182024e+00 ,  3.21216994880678e+00 , -5.49997292122287e+00 ,  8.18760985472524e-01 ,  3.32918533840020e+00 , -3.36906334816240e+00 ,  6.91577442715154e-01 ,  4.20412887194558e+00 , -3.70112509965331e+00 ,  4.62063662171233e-02 ,  5.43409253977396e+00 , -2.39039017785424e+00 , -3.17099337302450e-01 ,  6.17010947430015e+00 , -4.46182928271480e+00 ,  9.86809181499275e-01 ,  6.43957436937118e+00 , -5.35888370672653e+00 ,  5.98110042337499e-01 ,  7.21795763445978e+00 , -6.23833250969378e+00 ,  3.60548245793384e+00 ,  6.73364430610127e+00 , -6.96021578799442e+00 ,  4.29774701856807e+00 ,  7.47564328502527e+00 , -6.74140398797900e+00 ,  3.18225753043178e+00 ,  5.50784930308555e+00 , -4.12875245539737e+00 ,  2.24621190954430e+00 ,  6.40966372395121e+00 , -4.80893655605122e+00 ,  3.20662718717156e+00 ,  7.24170225108268e+00 , -4.09508886188165e+00 ,  4.57548964325637e+00 ,  7.28281236262029e+00 ).
+colvars:   Done calculating colvar "fitting_group1"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( 66.0363 , 6.60363 , 13.2073 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( 66.0363 , 6.60363 , 13.2073 ) to colvar "one".
+colvars: Adding total bias energy: 56.5387
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "group1".
+colvars:   Done updating colvar "group1".
+colvars:   Updating colvar "group2".
+colvars:   Done updating colvar "group2".
+colvars:   Updating colvar "fitting_group1".
+colvars:   Done updating colvar "fitting_group1".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( 66.0363 , 6.60363 , 13.2073 )
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( -5.17524 , -0.560146 , -1.5236 )
+colvars:   ( -4.43777 , -0.480325 , -1.30649 )
+colvars:   ( -4.43777 , -0.480325 , -1.30649 )
+colvars:   ( -5.91123 , -0.639807 , -1.74028 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.939145 , 0.205822 , 0.650791 )
+colvars:   ( 0.813493 , 0.280183 , 0.676344 )
+colvars:   ( 0.79671 , 0.272971 , 0.657011 )
+colvars:   ( 0.695988 , 0.280925 , 0.60896 )
+colvars:   ( 0.683489 , 0.210958 , 0.508858 )
+colvars:   ( 0.605096 , 0.362058 , 0.663721 )
+colvars:   ( 0.492454 , 0.376702 , 0.617613 )
+colvars:   ( 0.411895 , 0.478868 , 0.706292 )
+colvars:   ( 0.40664 , 0.329912 , 0.505603 )
+colvars:   ( 0.370107 , 0.286173 , 0.426316 )
+colvars:   ( 0.375838 , 0.335525 , 0.495129 )
+colvars:   ( 0.30102 , 0.290509 , 0.391871 )
+colvars:   ( 0.272557 , 0.321061 , 0.415847 )
+colvars:   ( 0.366646 , 0.187731 , 0.293691 )
+colvars:   ( 0.304985 , 0.14218 , 0.19738 )
+colvars:   ( 0.495648 , 0.148851 , 0.317164 )
+colvars:   ( 0.571887 , 0.0528434 , 0.234141 )
+colvars:   ( 0.70803 , 0.0308578 , 0.284183 )
+colvars:   ( 0.580911 , 0.0193309 , 0.194928 )
+colvars:   ( 0.564352 , -0.0490553 , 0.0945605 )
+colvars:   ( 0.602884 , 0.069656 , 0.274483 )
+colvars:   ( 0.601296 , 0.052603 , 0.250934 )
+colvars:   ( 0.639709 , 0.120601 , 0.363501 )
+colvars:   ( 0.470661 , 0.05723 , 0.181065 )
+colvars:   ( 0.463505 , -0.0015853 , 0.098867 )
+colvars:   ( 0.363526 , 0.126191 , 0.210227 )
+colvars:   ( 0.232697 , 0.135147 , 0.145989 )
+colvars:   ( 0.136568 , 0.225255 , 0.209612 )
+colvars:   ( 0.203032 , 0.0576775 , 0.0259439 )
+colvars:   ( 0.151284 , 0.019607 , -0.0546754 )
+colvars:   ( 0.238306 , 0.0308947 , 0.0109328 )
+colvars:   ( 0.223552 , -0.0452647 , -0.0986978 )
+colvars:   ( 0.260612 , -0.0486848 , -0.0816732 )
+colvars:   ( 0.30262 , -0.135586 , -0.17253 )
+colvars:   ( 0.256401 , -0.191436 , -0.273522 )
+colvars:   ( 0.423642 , -0.151329 , -0.123003 )
+colvars:   ( 0.505029 , -0.230661 , -0.180906 )
+colvars:   ( 0.642858 , -0.233317 , -0.104237 )
+colvars:   ( 0.455372 , -0.235478 , -0.216188 )
+colvars:   ( 0.461185 , -0.307026 , -0.307735 )
+colvars:   ( 0.404175 , -0.158505 , -0.14385 )
+colvars:   ( 0.347218 , -0.152033 , -0.168403 )
+colvars:   ( 0.329883 , -0.0609799 , -0.0576822 )
+colvars:   ( 0.217684 , -0.161336 , -0.256114 )
+colvars:   ( 0.192064 , -0.205541 , -0.32967 )
+colvars:   ( 0.00617868 , -0.209423 , -0.442974 )
+colvars:   ( -0.0893621 , -0.228177 , -0.523444 )
+colvars:   ( 0.111592 , -0.261789 , -0.451119 )
+colvars:   ( 0.131717 , -0.118651 , -0.249498 )
+colvars:   ( 0.00636188 , -0.12331 , -0.328614 )
+colvars:   ( -0.0871363 , -0.0385503 , -0.270558 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( 5.17524 , 0.560146 , 1.5236 )
+colvars:   ( 4.43777 , 0.480325 , 1.30649 )
+colvars:   ( 4.43777 , 0.480325 , 1.30649 )
+colvars:   ( 5.91123 , 0.639807 , 1.74028 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( -0.647974 , -0.0852573 , -0.388753 )
+colvars:   ( -0.582839 , -0.171838 , -0.35665 )
+colvars:   ( -0.530769 , -0.148883 , -0.295681 )
+colvars:   ( -0.541646 , -0.200563 , -0.326377 )
+colvars:   ( -0.531553 , -0.138947 , -0.29266 )
+colvars:   ( -0.515626 , -0.296838 , -0.337183 )
+colvars:   ( -0.481227 , -0.338999 , -0.318864 )
+colvars:   ( -0.458422 , -0.451281 , -0.339024 )
+colvars:   ( -0.415265 , -0.302019 , -0.238601 )
+colvars:   ( -0.41045 , -0.275508 , -0.22362 )
+colvars:   ( -0.363672 , -0.296189 , -0.184669 )
+colvars:   ( -0.300365 , -0.257621 , -0.106457 )
+colvars:   ( -0.2495 , -0.273312 , -0.0614974 )
+colvars:   ( -0.320837 , -0.149656 , -0.0856129 )
+colvars:   ( -0.288058 , -0.119011 , -0.0410273 )
+colvars:   ( -0.377907 , -0.0896324 , -0.119807 )
+colvars:   ( -0.405907 , 0.0131673 , -0.108485 )
+colvars:   ( -0.458652 , 0.0629527 , -0.142267 )
+colvars:   ( -0.445189 , 0.028964 , -0.141797 )
+colvars:   ( -0.433263 , 0.0883914 , -0.107081 )
+colvars:   ( -0.491292 , -0.0275236 , -0.209633 )
+colvars:   ( -0.527109 , -0.028974 , -0.246079 )
+colvars:   ( -0.579343 , -0.0973742 , -0.324623 )
+colvars:   ( -0.472472 , -0.0603448 , -0.203347 )
+colvars:   ( -0.479594 , -0.0141749 , -0.192798 )
+colvars:   ( -0.414746 , -0.138121 , -0.175297 )
+colvars:   ( -0.354373 , -0.170853 , -0.127338 )
+colvars:   ( -0.301597 , -0.265244 , -0.110611 )
+colvars:   ( -0.311285 , -0.09467 , -0.0549772 )
+colvars:   ( -0.297384 , -0.0751509 , -0.0335708 )
+colvars:   ( -0.290629 , -0.0477842 , -0.0163181 )
+colvars:   ( -0.253661 , 0.0304013 , 0.050676 )
+colvars:   ( -0.23152 , 0.0579314 , 0.0834089 )
+colvars:   ( -0.299747 , 0.121221 , 0.039285 )
+colvars:   ( -0.271833 , 0.164934 , 0.084002 )
+colvars:   ( -0.37232 , 0.150668 , -0.022156 )
+colvars:   ( -0.42338 , 0.230441 , -0.0427631 )
+colvars:   ( -0.497883 , 0.254059 , -0.108372 )
+colvars:   ( -0.435341 , 0.209775 , -0.062665 )
+colvars:   ( -0.440031 , 0.273443 , -0.0429754 )
+colvars:   ( -0.439945 , 0.119231 , -0.101963 )
+colvars:   ( -0.447231 , 0.0877498 , -0.121324 )
+colvars:   ( -0.469676 , -0.00985306 , -0.181203 )
+colvars:   ( -0.377354 , 0.0759564 , -0.0558201 )
+colvars:   ( -0.380737 , 0.103539 , -0.0486444 )
+colvars:   ( -0.208877 , 0.110092 , 0.126079 )
+colvars:   ( -0.157097 , 0.112049 , 0.178715 )
+colvars:   ( -0.23683 , 0.185727 , 0.127043 )
+colvars:   ( -0.311938 , 0.0332713 , -0.00662132 )
+colvars:   ( -0.242039 , 0.0190178 , 0.0579609 )
+colvars:   ( -0.185619 , -0.0679661 , 0.0811767 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 20.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.colvars.traj".
+colvars: colvarmodule::end_of_step(), step = 20.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "group1".
+colvars:   End of step for colvar "group2".
+colvars:   End of step for colvar "fitting_group1".
+colvars: ----------------------------------------------------------------------
+colvars: Step 20, atoms_new_colvar_forces = { ( -4.88406726017846e+00 , -4.39582030019637e-01 , -1.26156546289831e+00 ), ( -4.20711207586693e+00 , -3.71980090924366e-01 , -9.86796367004215e-01 ), ( -4.28342445948863e+00 , -3.99963693514908e-01 , -1.02390709400074e+00 ), ( -5.75929727923110e+00 , -5.67796041518724e-01 , -1.52408480248038e+00 ), (  2.65941268390902e-01 ,  1.24088041235363e-01 ,  3.61330101161847e-01 ), (  5.26470856148017e+00 ,  6.25365994053560e-01 ,  1.85014148432867e+00 ), (  4.44899395969789e+00 ,  5.18028786716414e-01 ,  1.60523898998076e+00 ), ( -4.65272910606424e-02 ,  2.75874394655633e-02 ,  3.67268098303653e-01 ), (  4.42914052995064e+00 ,  5.08218685700347e-01 ,  1.57349215273307e+00 ), (  5.87089063969169e+00 ,  6.50472344458009e-01 ,  1.94297816123059e+00 ), (  1.21655890342579e-02 ,  3.93361229409889e-02 ,  3.10460529518665e-01 ), (  6.54352727631202e-04 ,  3.28877838588784e-02 ,  2.85413778669853e-01 ), (  2.30575218111934e-02 ,  4.77496012635013e-02 ,  3.54349709040753e-01 ), (  4.58084561993378e-02 ,  3.80749776841854e-02 ,  2.08077917584342e-01 ), (  1.69271357430614e-02 ,  2.31692671284452e-02 ,  1.56352523085799e-01 ), (  1.17740497737709e-01 ,  5.92187670987907e-02 ,  1.97356769209817e-01 ), (  1.65979650547149e-01 ,  6.60107587124940e-02 ,  1.25656124587784e-01 ), (  2.49378084035319e-01 ,  9.38105312411004e-02 ,  1.41916759655613e-01 ), (  1.35721171926268e-01 ,  4.82948683031030e-02 ,  5.31311614239589e-02 ), (  1.31089117563867e-01 ,  3.93361615661934e-02 , -1.25202269468064e-02 ), (  1.11591946272047e-01 ,  4.21324308431365e-02 ,  6.48498773882783e-02 ), (  7.41875459869102e-02 ,  2.36289347234540e-02 ,  4.85459631934207e-03 ), (  6.03658790245055e-02 ,  2.32264957257031e-02 ,  3.88781977774767e-02 ), ( -1.81078736534573e-03 , -3.11478153248525e-03 , -2.22818060419844e-02 ), ( -1.60885473686671e-02 , -1.57601748864797e-02 , -9.39304968271742e-02 ), ( -5.12199048641456e-02 , -1.19297840935810e-02 ,  3.49304717831433e-02 ), ( -1.21675813902335e-01 , -3.57064899870657e-02 ,  1.86508224653453e-02 ), ( -1.65028468419942e-01 , -3.99882775272279e-02 ,  9.90005933951236e-02 ), ( -1.08252979508245e-01 , -3.69924344963437e-02 , -2.90333247285238e-02 ), ( -1.46099690198963e-01 , -5.55439012742997e-02 , -8.82462486637547e-02 ), ( -5.23225535297807e-02 , -1.68894940154288e-02 , -5.38529268697861e-03 ), ( -3.01087883421307e-02 , -1.48633476968855e-02 , -4.80218171751865e-02 ), (  2.90920024039188e-02 ,  9.24664271438187e-03 ,  1.73568422449372e-03 ), (  2.87212446123969e-03 , -1.43653564917826e-02 , -1.33245075124415e-01 ), ( -1.54318476939863e-02 , -2.65024240836628e-02 , -1.89520159508813e-01 ), (  5.13226740441255e-02 , -6.61117676194450e-04 , -1.45158995615856e-01 ), (  8.16483892005009e-02 , -2.20115925109621e-04 , -2.23668733880816e-01 ), (  1.44974583626733e-01 ,  2.07414644297433e-02 , -2.12608633585807e-01 ), (  2.00313536000674e-02 , -2.57030285264907e-02 , -2.78852997194507e-01 ), (  2.11535019058627e-02 , -3.35827543487625e-02 , -3.50709917556565e-01 ), ( -3.57699416572513e-02 , -3.92742347993370e-02 , -2.45813691592460e-01 ), ( -1.00012769612954e-01 , -6.42830113991747e-02 , -2.89726269929375e-01 ), ( -1.39792965314805e-01 , -7.08329385419267e-02 , -2.38885255145827e-01 ), ( -1.59669948187276e-01 , -8.53800481419532e-02 , -3.11933814118016e-01 ), ( -1.88673377030574e-01 , -1.02001994075380e-01 , -3.78314516895504e-01 ), ( -2.02698784283931e-01 , -9.93305031383851e-02 , -3.16894644449761e-01 ), ( -2.46459346918119e-01 , -1.16127914776370e-01 , -3.44729104647447e-01 ), ( -1.25237872776220e-01 , -7.60618339454901e-02 , -3.24076090847715e-01 ), ( -1.80221106740230e-01 , -8.53800525072640e-02 , -2.56119533999097e-01 ), ( -2.35677590614575e-01 , -1.04291860665546e-01 , -2.70653229134327e-01 ), ( -2.72755086907763e-01 , -1.06516369333094e-01 , -1.89380901188017e-01 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 20, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 20, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: getnumatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: Executing script function "cv_getnumatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: getnumactiveatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: Executing script function "cv_getnumactiveatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: getnumactiveatomgroups
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: Executing script function "cv_getnumactiveatomgroups"
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 21
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 21, atoms_ids[size = 51] = { 0, 3, 9, 10, 5, 11, 13, 15, 19, 20, 21, 23, 25, 29, 30, 31, 33, 35, 39, 40, 41, 43, 45, 49, 50, 51, 53, 55, 59, 60, 61, 63, 65, 69, 70, 71, 73, 75, 79, 80, 81, 83, 85, 89, 90, 91, 92, 93, 96, 98, 100 }
+colvars: Step 21, atoms_refcount[size = 51] = { 5, 5, 5, 5, 3, 5, 5, 3, 5, 5, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3 }
+colvars: Step 21, atoms_masses[size = 51] = { 14.007, 12.011, 12.011, 15.999, 12.011, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011, 12.011 }
+colvars: Step 21, atoms_charges[size = 51] = { -0.62, -0.1, 0.51, -0.51, -0.27, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, 0.07, -0.27 }
+colvars: Step 21, atoms_positions[size = 51] = { (  8.27977574068469e+00 ,  4.02528291673913e-02 , -7.52057108166630e-01 ), (  6.92099506493311e+00 , -5.53213682491376e-01 , -5.69426147303285e-01 ), (  6.15694677141603e+00 , -3.82089095587422e-01 ,  7.37277734299099e-01 ), (  4.94246607501893e+00 , -1.59790516152810e-01 ,  7.24752036501007e-01 ), (  7.04473198105960e+00 , -2.05327920797844e+00 , -9.29375006637541e-01 ), (  6.85715505294327e+00 , -2.64188295117223e-01 ,  1.91537420101822e+00 ), (  6.17190026416596e+00 , -1.68100574783552e-01 ,  3.19004474570480e+00 ), (  7.08349974932374e+00 , -3.54003860502016e-01 ,  4.32205906386207e+00 ), (  5.32714081832865e+00 ,  1.09165312730471e+00 ,  3.35584946545827e+00 ), (  4.16330605896384e+00 ,  1.02282521639228e+00 ,  3.70089104134379e+00 ), (  5.84076474641052e+00 ,  2.25536979270325e+00 ,  2.98832898375822e+00 ), (  5.23587857093527e+00 ,  3.57669110122797e+00 ,  2.92166897452928e+00 ), (  6.32156958072965e+00 ,  4.49988622761485e+00 ,  2.35565128281177e+00 ), (  3.87689241246030e+00 ,  3.70006461122386e+00 ,  2.04452990951658e+00 ), (  2.79071649208267e+00 ,  4.16332485499335e+00 ,  2.48256664176617e+00 ), (  3.94115111212568e+00 ,  3.23747951589492e+00 ,  7.30802489699480e-01 ), (  2.66973082330689e+00 ,  3.00547149084645e+00 , -1.01477303070280e-01 ), (  3.05934866991274e+00 ,  2.69953472563322e+00 , -1.51501433052804e+00 ), (  1.59651250234961e+00 ,  2.17844111925864e+00 ,  4.39559175880339e-01 ), (  3.76047644814525e-01 ,  2.58920379782601e+00 ,  5.06286618437136e-01 ), (  2.05518303906289e+00 ,  1.08608294356329e+00 ,  1.06507897580422e+00 ), (  1.16752914107841e+00 ,  1.17153377091661e-01 ,  1.69892244776945e+00 ), (  2.04674784123738e+00 , -1.09987382702508e+00 ,  2.01323738316812e+00 ), (  5.63968280702454e-01 ,  6.13311674880878e-01 ,  2.94797623919976e+00 ), ( -5.96930658286561e-01 ,  3.50029768580982e-01 ,  3.16120628953547e+00 ), (  1.31336537228541e+00 ,  1.34641721755719e+00 ,  3.76643935962485e+00 ), (  8.40728449927844e-01 ,  1.98098520536555e+00 ,  5.02555184853601e+00 ), (  2.08820061944047e+00 ,  2.69718674093485e+00 ,  5.68890384646120e+00 ), ( -3.38114968555006e-01 ,  2.91390005959590e+00 ,  4.96861695275058e+00 ), ( -1.13362055740874e+00 ,  3.06346357994511e+00 ,  5.88511738748569e+00 ), ( -5.16891315828975e-01 ,  3.52804588261768e+00 ,  3.84367741672581e+00 ), ( -1.51813147003523e+00 ,  4.53539145184990e+00 ,  3.43581998125376e+00 ), ( -6.99361331071878e-01 ,  5.41613871574232e+00 ,  2.46552726451282e+00 ), ( -2.75639385539036e+00 ,  3.89649838479966e+00 ,  2.88910160993987e+00 ), ( -3.81645795712067e+00 ,  4.51561102856821e+00 ,  2.81377417640470e+00 ), ( -2.63072320794555e+00 ,  2.67070099638364e+00 ,  2.39430060280448e+00 ), ( -3.77613361942622e+00 ,  1.80233455186507e+00 ,  1.99826039719624e+00 ), ( -3.38443261847325e+00 ,  8.86024620907593e-01 ,  8.67866695010067e-01 ), ( -4.31779735421500e+00 ,  1.07008299629866e+00 ,  3.20965805787089e+00 ), ( -5.49784639932540e+00 ,  8.11531039486521e-01 ,  3.32983458708000e+00 ), ( -3.36644838334232e+00 ,  6.95528858554952e-01 ,  4.20698539052351e+00 ), ( -3.69486418291344e+00 ,  5.14459899190286e-02 ,  5.43563090521232e+00 ), ( -2.39154195444351e+00 , -3.19136836845920e-01 ,  6.16781250330953e+00 ), ( -4.46099237623323e+00 ,  9.79156472164992e-01 ,  6.43749791116706e+00 ), ( -5.36134076822315e+00 ,  5.96438183369795e-01 ,  7.21887189473186e+00 ), ( -6.24403048306993e+00 ,  3.61110702709758e+00 ,  6.73779050651341e+00 ), ( -6.96384309159946e+00 ,  4.29725442143745e+00 ,  7.47971710345799e+00 ), ( -6.73489973132291e+00 ,  3.17847947242598e+00 ,  5.50650590430004e+00 ), ( -4.12692317265498e+00 ,  2.24428240880414e+00 ,  6.40348191725874e+00 ), ( -4.80736530051318e+00 ,  3.21376399330973e+00 ,  7.24613849765850e+00 ), ( -4.08941478160782e+00 ,  4.56964182139912e+00 ,  7.28001954395008e+00 ) }
+colvars: Step 21, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 21, atom_groups_ids[size = 0] = 
+colvars: Step 21, atom_groups_refcount[size = 0] = 
+colvars: Step 21, atom_groups_masses[size = 0] = 
+colvars: Step 21, atom_groups_charges[size = 0] = 
+colvars: Step 21, atom_groups_coms[size = 0] = 
+colvars: Step 21, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 21, volmaps_ids[size = 0] = 
+colvars: Step 21, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 21
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   [3/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = group2, cvc = 0
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar "group2", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   [1/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = group1, cvc = 0
+colvars:     Colvar component no. 1 within colvar "group2" has value (  6.85715505294327e+00 , -2.64188295117223e-01 ,  1.91537420101822e+00 ,  6.17190026416596e+00 , -1.68100574783552e-01 ,  3.19004474570480e+00 ,  5.32714081832865e+00 ,  1.09165312730471e+00 ,  3.35584946545827e+00 ,  4.16330605896384e+00 ,  1.02282521639228e+00 ,  3.70089104134379e+00 ).
+colvars:   [2/4]: calc_colvars_items_smp(), first = 3, last = 3, cv = fitting_group1, cvc = 0
+colvars:   Calculating colvar "group1", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar "fitting_group1", components 0 through 1.
+colvars:     Colvar component no. 1 within colvar "one" has value ( -3.02299978352974e-01 , -1.10908187249818e-03 ,  9.53212197270467e-01 ).
+colvars:   Calculating gradients of colvar "one".
+colvars:     Colvar component no. 1 within colvar "group1" has value (  8.27977574068469e+00 ,  4.02528291673913e-02 , -7.52057108166630e-01 ,  6.92099506493311e+00 , -5.53213682491376e-01 , -5.69426147303285e-01 ,  6.15694677141603e+00 , -3.82089095587422e-01 ,  7.37277734299099e-01 ,  4.94246607501893e+00 , -1.59790516152810e-01 ,  7.24752036501007e-01 ).
+colvars:   Calculating colvar components.
+colvars:     Calculating fit gradients.
+colvars:   Calculating gradients of colvar "group2".
+colvars:   Calculating gradients of colvar "group1".
+colvars:     Done calculating gradients of colvar "group1".
+colvars:   Done calculating colvar "group1".
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating gradients of colvar "group2".
+colvars:   Done calculating colvar "group2".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Colvar component no. 1 within colvar "fitting_group1" has value (  8.27977574068469e+00 ,  4.02528291673913e-02 , -7.52057108166630e-01 ,  6.92099506493311e+00 , -5.53213682491376e-01 , -5.69426147303285e-01 ,  7.04473198105960e+00 , -2.05327920797844e+00 , -9.29375006637541e-01 ,  6.15694677141603e+00 , -3.82089095587422e-01 ,  7.37277734299099e-01 ,  4.94246607501893e+00 , -1.59790516152810e-01 ,  7.24752036501007e-01 ,  6.85715505294327e+00 , -2.64188295117223e-01 ,  1.91537420101822e+00 ,  6.17190026416596e+00 , -1.68100574783552e-01 ,  3.19004474570480e+00 ,  7.08349974932374e+00 , -3.54003860502016e-01 ,  4.32205906386207e+00 ,  5.32714081832865e+00 ,  1.09165312730471e+00 ,  3.35584946545827e+00 ,  4.16330605896384e+00 ,  1.02282521639228e+00 ,  3.70089104134379e+00 ,  5.84076474641052e+00 ,  2.25536979270325e+00 ,  2.98832898375822e+00 ,  5.23587857093527e+00 ,  3.57669110122797e+00 ,  2.92166897452928e+00 ,  6.32156958072965e+00 ,  4.49988622761485e+00 ,  2.35565128281177e+00 ,  3.87689241246030e+00 ,  3.70006461122386e+00 ,  2.04452990951658e+00 ,  2.79071649208267e+00 ,  4.16332485499335e+00 ,  2.48256664176617e+00 ,  3.94115111212568e+00 ,  3.23747951589492e+00 ,  7.30802489699480e-01 ,  2.66973082330689e+00 ,  3.00547149084645e+00 , -1.01477303070280e-01 ,  3.05934866991274e+00 ,  2.69953472563322e+00 , -1.51501433052804e+00 ,  1.59651250234961e+00 ,  2.17844111925864e+00 ,  4.39559175880339e-01 ,  3.76047644814525e-01 ,  2.58920379782601e+00 ,  5.06286618437136e-01 ,  2.05518303906289e+00 ,  1.08608294356329e+00 ,  1.06507897580422e+00 ,  1.16752914107841e+00 ,  1.17153377091661e-01 ,  1.69892244776945e+00 ,  2.04674784123738e+00 , -1.09987382702508e+00 ,  2.01323738316812e+00 ,  5.63968280702454e-01 ,  6.13311674880878e-01 ,  2.94797623919976e+00 , -5.96930658286561e-01 ,  3.50029768580982e-01 ,  3.16120628953547e+00 ,  1.31336537228541e+00 ,  1.34641721755719e+00 ,  3.76643935962485e+00 ,  8.40728449927844e-01 ,  1.98098520536555e+00 ,  5.02555184853601e+00 ,  2.08820061944047e+00 ,  2.69718674093485e+00 ,  5.68890384646120e+00 , -3.38114968555006e-01 ,  2.91390005959590e+00 ,  4.96861695275058e+00 , -1.13362055740874e+00 ,  3.06346357994511e+00 ,  5.88511738748569e+00 , -5.16891315828975e-01 ,  3.52804588261768e+00 ,  3.84367741672581e+00 , -1.51813147003523e+00 ,  4.53539145184990e+00 ,  3.43581998125376e+00 , -6.99361331071878e-01 ,  5.41613871574232e+00 ,  2.46552726451282e+00 , -2.75639385539036e+00 ,  3.89649838479966e+00 ,  2.88910160993987e+00 , -3.81645795712067e+00 ,  4.51561102856821e+00 ,  2.81377417640470e+00 , -2.63072320794555e+00 ,  2.67070099638364e+00 ,  2.39430060280448e+00 , -3.77613361942622e+00 ,  1.80233455186507e+00 ,  1.99826039719624e+00 , -3.38443261847325e+00 ,  8.86024620907593e-01 ,  8.67866695010067e-01 , -4.31779735421500e+00 ,  1.07008299629866e+00 ,  3.20965805787089e+00 , -5.49784639932540e+00 ,  8.11531039486521e-01 ,  3.32983458708000e+00 , -3.36644838334232e+00 ,  6.95528858554952e-01 ,  4.20698539052351e+00 , -3.69486418291344e+00 ,  5.14459899190286e-02 ,  5.43563090521232e+00 , -2.39154195444351e+00 , -3.19136836845920e-01 ,  6.16781250330953e+00 , -4.46099237623323e+00 ,  9.79156472164992e-01 ,  6.43749791116706e+00 , -5.36134076822315e+00 ,  5.96438183369795e-01 ,  7.21887189473186e+00 , -6.24403048306993e+00 ,  3.61110702709758e+00 ,  6.73779050651341e+00 , -6.96384309159946e+00 ,  4.29725442143745e+00 ,  7.47971710345799e+00 , -6.73489973132291e+00 ,  3.17847947242598e+00 ,  5.50650590430004e+00 , -4.12692317265498e+00 ,  2.24428240880414e+00 ,  6.40348191725874e+00 , -4.80736530051318e+00 ,  3.21376399330973e+00 ,  7.24613849765850e+00 , -4.08941478160782e+00 ,  4.56964182139912e+00 ,  7.28001954395008e+00 ).
+colvars:   Calculating gradients of colvar "fitting_group1".
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating gradients of colvar "fitting_group1".
+colvars:   Done calculating colvar "fitting_group1".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Calculating fit gradients.
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value ( -3.02299978352974e-01 , -1.10908187249818e-03 ,  9.53212197270467e-01 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "group1"'s properties.
+colvars:   Colvar "group1" has value (  8.27977574068469e+00 ,  4.02528291673913e-02 , -7.52057108166630e-01 ,  6.92099506493311e+00 , -5.53213682491376e-01 , -5.69426147303285e-01 ,  6.15694677141603e+00 , -3.82089095587422e-01 ,  7.37277734299099e-01 ,  4.94246607501893e+00 , -1.59790516152810e-01 ,  7.24752036501007e-01 ).
+colvars:   Done calculating colvar "group1"'s properties.
+colvars:   Calculating colvar "group2"'s properties.
+colvars:   Colvar "group2" has value (  6.85715505294327e+00 , -2.64188295117223e-01 ,  1.91537420101822e+00 ,  6.17190026416596e+00 , -1.68100574783552e-01 ,  3.19004474570480e+00 ,  5.32714081832865e+00 ,  1.09165312730471e+00 ,  3.35584946545827e+00 ,  4.16330605896384e+00 ,  1.02282521639228e+00 ,  3.70089104134379e+00 ).
+colvars:   Done calculating colvar "group2"'s properties.
+colvars:   Calculating colvar "fitting_group1"'s properties.
+colvars:   Colvar "fitting_group1" has value (  8.27977574068469e+00 ,  4.02528291673913e-02 , -7.52057108166630e-01 ,  6.92099506493311e+00 , -5.53213682491376e-01 , -5.69426147303285e-01 ,  7.04473198105960e+00 , -2.05327920797844e+00 , -9.29375006637541e-01 ,  6.15694677141603e+00 , -3.82089095587422e-01 ,  7.37277734299099e-01 ,  4.94246607501893e+00 , -1.59790516152810e-01 ,  7.24752036501007e-01 ,  6.85715505294327e+00 , -2.64188295117223e-01 ,  1.91537420101822e+00 ,  6.17190026416596e+00 , -1.68100574783552e-01 ,  3.19004474570480e+00 ,  7.08349974932374e+00 , -3.54003860502016e-01 ,  4.32205906386207e+00 ,  5.32714081832865e+00 ,  1.09165312730471e+00 ,  3.35584946545827e+00 ,  4.16330605896384e+00 ,  1.02282521639228e+00 ,  3.70089104134379e+00 ,  5.84076474641052e+00 ,  2.25536979270325e+00 ,  2.98832898375822e+00 ,  5.23587857093527e+00 ,  3.57669110122797e+00 ,  2.92166897452928e+00 ,  6.32156958072965e+00 ,  4.49988622761485e+00 ,  2.35565128281177e+00 ,  3.87689241246030e+00 ,  3.70006461122386e+00 ,  2.04452990951658e+00 ,  2.79071649208267e+00 ,  4.16332485499335e+00 ,  2.48256664176617e+00 ,  3.94115111212568e+00 ,  3.23747951589492e+00 ,  7.30802489699480e-01 ,  2.66973082330689e+00 ,  3.00547149084645e+00 , -1.01477303070280e-01 ,  3.05934866991274e+00 ,  2.69953472563322e+00 , -1.51501433052804e+00 ,  1.59651250234961e+00 ,  2.17844111925864e+00 ,  4.39559175880339e-01 ,  3.76047644814525e-01 ,  2.58920379782601e+00 ,  5.06286618437136e-01 ,  2.05518303906289e+00 ,  1.08608294356329e+00 ,  1.06507897580422e+00 ,  1.16752914107841e+00 ,  1.17153377091661e-01 ,  1.69892244776945e+00 ,  2.04674784123738e+00 , -1.09987382702508e+00 ,  2.01323738316812e+00 ,  5.63968280702454e-01 ,  6.13311674880878e-01 ,  2.94797623919976e+00 , -5.96930658286561e-01 ,  3.50029768580982e-01 ,  3.16120628953547e+00 ,  1.31336537228541e+00 ,  1.34641721755719e+00 ,  3.76643935962485e+00 ,  8.40728449927844e-01 ,  1.98098520536555e+00 ,  5.02555184853601e+00 ,  2.08820061944047e+00 ,  2.69718674093485e+00 ,  5.68890384646120e+00 , -3.38114968555006e-01 ,  2.91390005959590e+00 ,  4.96861695275058e+00 , -1.13362055740874e+00 ,  3.06346357994511e+00 ,  5.88511738748569e+00 , -5.16891315828975e-01 ,  3.52804588261768e+00 ,  3.84367741672581e+00 , -1.51813147003523e+00 ,  4.53539145184990e+00 ,  3.43581998125376e+00 , -6.99361331071878e-01 ,  5.41613871574232e+00 ,  2.46552726451282e+00 , -2.75639385539036e+00 ,  3.89649838479966e+00 ,  2.88910160993987e+00 , -3.81645795712067e+00 ,  4.51561102856821e+00 ,  2.81377417640470e+00 , -2.63072320794555e+00 ,  2.67070099638364e+00 ,  2.39430060280448e+00 , -3.77613361942622e+00 ,  1.80233455186507e+00 ,  1.99826039719624e+00 , -3.38443261847325e+00 ,  8.86024620907593e-01 ,  8.67866695010067e-01 , -4.31779735421500e+00 ,  1.07008299629866e+00 ,  3.20965805787089e+00 , -5.49784639932540e+00 ,  8.11531039486521e-01 ,  3.32983458708000e+00 , -3.36644838334232e+00 ,  6.95528858554952e-01 ,  4.20698539052351e+00 , -3.69486418291344e+00 ,  5.14459899190286e-02 ,  5.43563090521232e+00 , -2.39154195444351e+00 , -3.19136836845920e-01 ,  6.16781250330953e+00 , -4.46099237623323e+00 ,  9.79156472164992e-01 ,  6.43749791116706e+00 , -5.36134076822315e+00 ,  5.96438183369795e-01 ,  7.21887189473186e+00 , -6.24403048306993e+00 ,  3.61110702709758e+00 ,  6.73779050651341e+00 , -6.96384309159946e+00 ,  4.29725442143745e+00 ,  7.47971710345799e+00 , -6.73489973132291e+00 ,  3.17847947242598e+00 ,  5.50650590430004e+00 , -4.12692317265498e+00 ,  2.24428240880414e+00 ,  6.40348191725874e+00 , -4.80736530051318e+00 ,  3.21376399330973e+00 ,  7.24613849765850e+00 , -4.08941478160782e+00 ,  4.56964182139912e+00 ,  7.28001954395008e+00 ).
+colvars:   Done calculating colvar "fitting_group1"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( 65.9776 , 6.59776 , 13.1955 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( 65.9776 , 6.59776 , 13.1955 ) to colvar "one".
+colvars: Adding total bias energy: 56.454
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "group1".
+colvars:   Done updating colvar "group1".
+colvars:   Updating colvar "group2".
+colvars:   Done updating colvar "group2".
+colvars:   Updating colvar "fitting_group1".
+colvars:   Done updating colvar "fitting_group1".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( 65.9776 , 6.59776 , 13.1955 )
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( -5.17763 , -0.55873 , -1.51773 )
+colvars:   ( -4.43981 , -0.479111 , -1.30145 )
+colvars:   ( -4.43981 , -0.479111 , -1.30145 )
+colvars:   ( -5.91396 , -0.638189 , -1.73357 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.938409 , 0.205917 , 0.649308 )
+colvars:   ( 0.812939 , 0.280222 , 0.674741 )
+colvars:   ( 0.796084 , 0.273021 , 0.655411 )
+colvars:   ( 0.695659 , 0.280911 , 0.607479 )
+colvars:   ( 0.683179 , 0.210948 , 0.507605 )
+colvars:   ( 0.604944 , 0.361991 , 0.662085 )
+colvars:   ( 0.492527 , 0.376581 , 0.616054 )
+colvars:   ( 0.412122 , 0.478697 , 0.704501 )
+colvars:   ( 0.4068 , 0.329772 , 0.504253 )
+colvars:   ( 0.37036 , 0.286018 , 0.425148 )
+colvars:   ( 0.375962 , 0.335386 , 0.49376 )
+colvars:   ( 0.301207 , 0.290356 , 0.390692 )
+colvars:   ( 0.272701 , 0.320908 , 0.414568 )
+colvars:   ( 0.366714 , 0.18762 , 0.292764 )
+colvars:   ( 0.305151 , 0.142051 , 0.196652 )
+colvars:   ( 0.495502 , 0.148798 , 0.316233 )
+colvars:   ( 0.57161 , 0.0528351 , 0.233434 )
+colvars:   ( 0.707507 , 0.0309113 , 0.283406 )
+colvars:   ( 0.580703 , 0.0193165 , 0.194346 )
+colvars:   ( 0.56417 , -0.049067 , 0.0942064 )
+colvars:   ( 0.602717 , 0.0696309 , 0.273751 )
+colvars:   ( 0.601217 , 0.052565 , 0.250287 )
+colvars:   ( 0.639638 , 0.120557 , 0.362631 )
+colvars:   ( 0.47081 , 0.0571361 , 0.180534 )
+colvars:   ( 0.463698 , -0.0016794 , 0.0985368 )
+colvars:   ( 0.363826 , 0.126049 , 0.209575 )
+colvars:   ( 0.233212 , 0.134951 , 0.145435 )
+colvars:   ( 0.137212 , 0.225013 , 0.20886 )
+colvars:   ( 0.203537 , 0.0574894 , 0.0256383 )
+colvars:   ( 0.151903 , 0.0193983 , -0.054803 )
+colvars:   ( 0.238672 , 0.0307383 , 0.0106473 )
+colvars:   ( 0.223882 , -0.0454067 , -0.098754 )
+colvars:   ( 0.260791 , -0.0487962 , -0.0817865 )
+colvars:   ( 0.302852 , -0.135689 , -0.17237 )
+colvars:   ( 0.256701 , -0.191549 , -0.273147 )
+colvars:   ( 0.423714 , -0.151388 , -0.122896 )
+colvars:   ( 0.505007 , -0.230683 , -0.180616 )
+colvars:   ( 0.642633 , -0.233287 , -0.104063 )
+colvars:   ( 0.455513 , -0.235533 , -0.215807 )
+colvars:   ( 0.461329 , -0.307071 , -0.307132 )
+colvars:   ( 0.404456 , -0.158601 , -0.143639 )
+colvars:   ( 0.34767 , -0.152165 , -0.168129 )
+colvars:   ( 0.330422 , -0.0611416 , -0.0576542 )
+colvars:   ( 0.218327 , -0.161517 , -0.255695 )
+colvars:   ( 0.19279 , -0.205733 , -0.329075 )
+colvars:   ( 0.00701507 , -0.209656 , -0.442258 )
+colvars:   ( -0.0883831 , -0.228444 , -0.522584 )
+colvars:   ( 0.112213 , -0.261965 , -0.450357 )
+colvars:   ( 0.132438 , -0.118861 , -0.249152 )
+colvars:   ( 0.00726368 , -0.123565 , -0.328143 )
+colvars:   ( -0.0861204 , -0.0388487 , -0.270274 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( 5.17763 , 0.55873 , 1.51773 )
+colvars:   ( 4.43981 , 0.479111 , 1.30145 )
+colvars:   ( 4.43981 , 0.479111 , 1.30145 )
+colvars:   ( 5.91396 , 0.638189 , 1.73357 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( -0.647597 , -0.08533 , -0.387635 )
+colvars:   ( -0.582553 , -0.172014 , -0.355315 )
+colvars:   ( -0.530273 , -0.149005 , -0.294208 )
+colvars:   ( -0.54155 , -0.200763 , -0.325126 )
+colvars:   ( -0.531451 , -0.139049 , -0.291615 )
+colvars:   ( -0.515703 , -0.297172 , -0.335767 )
+colvars:   ( -0.481511 , -0.33938 , -0.317504 )
+colvars:   ( -0.45886 , -0.451822 , -0.337425 )
+colvars:   ( -0.415505 , -0.302316 , -0.237317 )
+colvars:   ( -0.410791 , -0.275762 , -0.222529 )
+colvars:   ( -0.363752 , -0.296458 , -0.183238 )
+colvars:   ( -0.300376 , -0.257805 , -0.105085 )
+colvars:   ( -0.249345 , -0.2735 , -0.0598991 )
+colvars:   ( -0.320733 , -0.149685 , -0.0845037 )
+colvars:   ( -0.287998 , -0.11898 , -0.0400642 )
+colvars:   ( -0.377658 , -0.0895964 , -0.118768 )
+colvars:   ( -0.405546 , 0.0133467 , -0.107695 )
+colvars:   ( -0.458097 , 0.0631835 , -0.141463 )
+colvars:   ( -0.445 , 0.0291528 , -0.141238 )
+colvars:   ( -0.433071 , 0.0886758 , -0.106725 )
+colvars:   ( -0.491263 , -0.0274384 , -0.209044 )
+colvars:   ( -0.52727 , -0.0289039 , -0.245679 )
+colvars:   ( -0.579639 , -0.0974287 , -0.324126 )
+colvars:   ( -0.472798 , -0.0602975 , -0.202995 )
+colvars:   ( -0.479984 , -0.0140596 , -0.192671 )
+colvars:   ( -0.415139 , -0.138167 , -0.174734 )
+colvars:   ( -0.354901 , -0.170922 , -0.12679 )
+colvars:   ( -0.302178 , -0.265433 , -0.109782 )
+colvars:   ( -0.311696 , -0.0946061 , -0.0545715 )
+colvars:   ( -0.297902 , -0.0750502 , -0.0333377 )
+colvars:   ( -0.290814 , -0.0476428 , -0.0158476 )
+colvars:   ( -0.253709 , 0.0306758 , 0.0510159 )
+colvars:   ( -0.231328 , 0.0582544 , 0.0838957 )
+colvars:   ( -0.299767 , 0.121614 , 0.0393331 )
+colvars:   ( -0.271869 , 0.165405 , 0.0838853 )
+colvars:   ( -0.372299 , 0.151075 , -0.0221797 )
+colvars:   ( -0.423348 , 0.230947 , -0.0430581 )
+colvars:   ( -0.497764 , 0.254569 , -0.108671 )
+colvars:   ( -0.43554 , 0.210247 , -0.0631204 )
+colvars:   ( -0.440237 , 0.274011 , -0.0436597 )
+colvars:   ( -0.44034 , 0.119566 , -0.1023 )
+colvars:   ( -0.447858 , 0.0880366 , -0.121783 )
+colvars:   ( -0.470473 , -0.0097224 , -0.181497 )
+colvars:   ( -0.378063 , 0.0762557 , -0.0563131 )
+colvars:   ( -0.381553 , 0.10388 , -0.0493399 )
+colvars:   ( -0.209444 , 0.110513 , 0.12563 )
+colvars:   ( -0.157725 , 0.112495 , 0.178205 )
+colvars:   ( -0.237182 , 0.186248 , 0.126541 )
+colvars:   ( -0.312603 , 0.0335326 , -0.0069135 )
+colvars:   ( -0.242773 , 0.0192876 , 0.0576581 )
+colvars:   ( -0.186378 , -0.0678045 , 0.0811573 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 21.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: colvarmodule::end_of_step(), step = 21.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "group1".
+colvars:   End of step for colvar "group2".
+colvars:   End of step for colvar "fitting_group1".
+colvars: ----------------------------------------------------------------------
+colvars: Step 21, atoms_new_colvar_forces = { ( -4.88681301186317e+00 , -4.38142611451578e-01 , -1.25605632275411e+00 ), ( -4.20942626585542e+00 , -3.70902641485592e-01 , -9.82025645932571e-01 ), ( -4.28570386568547e+00 , -3.98963378348128e-01 , -1.01909902049081e+00 ), ( -5.76223057131802e+00 , -5.66289864819247e-01 , -1.51758168776074e+00 ), (  2.65810606302739e-01 ,  1.24016480312968e-01 ,  3.61202368754497e-01 ), (  5.26686559508448e+00 ,  6.23549055462795e-01 ,  1.84404742943105e+00 ), (  4.45082867480974e+00 ,  5.16312088873669e-01 ,  1.60000276006648e+00 ), ( -4.67385379774749e-02 ,  2.68758955307641e-02 ,  3.67076186758324e-01 ), (  4.43110671587295e+00 ,  5.06566237586873e-01 ,  1.56838816363311e+00 ), (  5.87352774759951e+00 ,  6.48445584579502e-01 ,  1.93619144039310e+00 ), (  1.22105484682847e-02 ,  3.89284962080426e-02 ,  3.10521313852066e-01 ), (  8.30806279725038e-04 ,  3.25506410605702e-02 ,  2.85606721608083e-01 ), (  2.33566070435660e-02 ,  4.74077026791327e-02 ,  3.54668873907143e-01 ), (  4.59808096591225e-02 ,  3.79344612434137e-02 ,  2.08260281796434e-01 ), (  1.71532152156076e-02 ,  2.30715085108427e-02 ,  1.56588051806439e-01 ), (  1.17843888649354e-01 ,  5.92017591302691e-02 ,  1.97465023267645e-01 ), (  1.66064399253842e-01 ,  6.61818901802171e-02 ,  1.25739234136756e-01 ), (  2.49409891604407e-01 ,  9.40948051046991e-02 ,  1.41942715167110e-01 ), (  1.35702889108031e-01 ,  4.84693232741650e-02 ,  5.31080880870635e-02 ), (  1.31098615693591e-01 ,  3.96088076835292e-02 , -1.25183758706906e-02 ), (  1.11453651775268e-01 ,  4.21925387711198e-02 ,  6.47074859023176e-02 ), (  7.39473382241158e-02 ,  2.36610277247961e-02 ,  4.60818526619372e-03 ), (  5.99983354497177e-02 ,  2.31284701305178e-02 ,  3.85056635527237e-02 ), ( -1.98740889840437e-03 , -3.16138005557178e-03 , -2.24612720389368e-02 ), ( -1.62858593716134e-02 , -1.57390193591765e-02 , -9.41337890726690e-02 ), ( -5.13126973059539e-02 , -1.21179100784611e-02 ,  3.48413140346601e-02 ), ( -1.21689139585961e-01 , -3.59716748440565e-02 ,  1.86449118538971e-02 ), ( -1.64966012524163e-01 , -4.04203988914852e-02 ,  9.90777284254870e-02 ), ( -1.08158151523756e-01 , -3.71166524479201e-02 , -2.89331725816984e-02 ), ( -1.45998597057365e-01 , -5.56519067784839e-02 , -8.81407756172215e-02 ), ( -5.21418898735860e-02 , -1.69044790281512e-02 , -5.20024110085091e-03 ), ( -2.98270445056342e-02 , -1.47309100218884e-02 , -4.77380634500729e-02 ), (  2.94632244389206e-02 ,  9.45826634269505e-03 ,  2.10918770612323e-03 ), (  3.08518437828148e-03 , -1.40757002641254e-02 , -1.33036887430632e-01 ), ( -1.51672610063517e-02 , -2.61441463003034e-02 , -1.89261836390765e-01 ), (  5.14151178066671e-02 , -3.13146900668526e-04 , -1.45075886124961e-01 ), (  8.16587237509778e-02 ,  2.64533872962491e-04 , -2.23674261611173e-01 ), (  1.44869579244897e-01 ,  2.12817967175752e-02 , -2.12733528087116e-01 ), (  1.99730376436439e-02 , -2.52854174630152e-02 , -2.78927384985975e-01 ), (  2.10915592826001e-02 , -3.30603781613270e-02 , -3.50791739134924e-01 ), ( -3.58834833768484e-02 , -3.90347146482197e-02 , -2.45939138853539e-01 ), ( -1.00187657538689e-01 , -6.41287669796099e-02 , -2.89912474780319e-01 ), ( -1.40051259963949e-01 , -7.08640215953256e-02 , -2.39150934755377e-01 ), ( -1.59735908643585e-01 , -8.52610549438823e-02 , -3.12007902837183e-01 ), ( -1.88763505911318e-01 , -1.01852501930192e-01 , -3.78414875914119e-01 ), ( -2.02429196905031e-01 , -9.91431990223937e-02 , -3.16627707005783e-01 ), ( -2.46107790543223e-01 , -1.15948849811382e-01 , -3.44378434217234e-01 ), ( -1.24969727827573e-01 , -7.57167501644633e-02 , -3.23815174894414e-01 ), ( -1.80164339933053e-01 , -8.53288138440845e-02 , -2.56065656112749e-01 ), ( -2.35509264809481e-01 , -1.04277848727155e-01 , -2.70484408150589e-01 ), ( -2.72498312834940e-01 , -1.06653232615234e-01 , -1.89116531449463e-01 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 21, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 21, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: getnumatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: Executing script function "cv_getnumatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: getnumactiveatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: Executing script function "cv_getnumactiveatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: getnumactiveatomgroups
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: Executing script function "cv_getnumactiveatomgroups"
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 22
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 22, atoms_ids[size = 51] = { 0, 3, 9, 10, 5, 11, 13, 15, 19, 20, 21, 23, 25, 29, 30, 31, 33, 35, 39, 40, 41, 43, 45, 49, 50, 51, 53, 55, 59, 60, 61, 63, 65, 69, 70, 71, 73, 75, 79, 80, 81, 83, 85, 89, 90, 91, 92, 93, 96, 98, 100 }
+colvars: Step 22, atoms_refcount[size = 51] = { 5, 5, 5, 5, 3, 5, 5, 3, 5, 5, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3 }
+colvars: Step 22, atoms_masses[size = 51] = { 14.007, 12.011, 12.011, 15.999, 12.011, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011, 12.011 }
+colvars: Step 22, atoms_charges[size = 51] = { -0.62, -0.1, 0.51, -0.51, -0.27, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, 0.07, -0.27 }
+colvars: Step 22, atoms_positions[size = 51] = { (  8.27580645279437e+00 ,  4.03144292974492e-02 , -7.49294164501566e-01 ), (  6.90851133792285e+00 , -5.54964907881422e-01 , -5.62132589412726e-01 ), (  6.15867488488193e+00 , -3.86886131588075e-01 ,  7.45192783240674e-01 ), (  4.93573332343163e+00 , -1.56581380597025e-01 ,  7.27026766523629e-01 ), (  7.04075609092289e+00 , -2.05509216928041e+00 , -9.24835802711356e-01 ), (  6.85045157939743e+00 , -2.65613298957738e-01 ,  1.92305183937779e+00 ), (  6.16589697736237e+00 , -1.75207808542855e-01 ,  3.18450270663626e+00 ), (  7.08737182354233e+00 , -3.52661466736525e-01 ,  4.32975748594848e+00 ), (  5.33244977682571e+00 ,  1.08814504982147e+00 ,  3.35901300377007e+00 ), (  4.16528888746438e+00 ,  1.02055858637831e+00 ,  3.70865931656678e+00 ), (  5.83883956346146e+00 ,  2.25678595257415e+00 ,  2.98638325946264e+00 ), (  5.23154005964565e+00 ,  3.57505928759151e+00 ,  2.92084908898945e+00 ), (  6.32071620380121e+00 ,  4.49868179694454e+00 ,  2.34579647353445e+00 ), (  3.87242354430216e+00 ,  3.69346486449938e+00 ,  2.04413682862027e+00 ), (  2.79035895271567e+00 ,  4.16544092253518e+00 ,  2.47728808408468e+00 ), (  3.94195944148036e+00 ,  3.23469843265051e+00 ,  7.30569602600790e-01 ), (  2.67877485305899e+00 ,  3.00672314624182e+00 , -9.88747085463408e-02 ), (  3.06614504628802e+00 ,  2.69347985600063e+00 , -1.51638199336772e+00 ), (  1.59296471549361e+00 ,  2.17431817427231e+00 ,  4.34561985410307e-01 ), (  3.74551635270970e-01 ,  2.59624464254731e+00 ,  5.02093669381059e-01 ), (  2.06207008647046e+00 ,  1.10102967553633e+00 ,  1.06022179406861e+00 ), (  1.16706822216552e+00 ,  1.17119035768345e-01 ,  1.70017001805172e+00 ), (  2.05056370047854e+00 , -1.09705167374273e+00 ,  2.01630386041430e+00 ), (  5.65917406689346e-01 ,  6.14815594529273e-01 ,  2.95296639810210e+00 ), ( -5.92561323286166e-01 ,  3.50483170844519e-01 ,  3.16132607319908e+00 ), (  1.30979074653958e+00 ,  1.34771939589797e+00 ,  3.75846177691960e+00 ), (  8.39659487050740e-01 ,  1.98251940370906e+00 ,  5.02584329054212e+00 ), (  2.09585542742799e+00 ,  2.70619542623450e+00 ,  5.69539103348607e+00 ), ( -3.39453600119534e-01 ,  2.91292665634030e+00 ,  4.96932895106535e+00 ), ( -1.13018134977445e+00 ,  3.06433510367654e+00 ,  5.88266519513549e+00 ), ( -5.21834683647455e-01 ,  3.52228388457848e+00 ,  3.83998269916387e+00 ), ( -1.51685915605967e+00 ,  4.53076906079569e+00 ,  3.42861948744449e+00 ), ( -7.00115417114287e-01 ,  5.41784981777582e+00 ,  2.46701284158963e+00 ), ( -2.75278642927085e+00 ,  3.90426502047422e+00 ,  2.88210318273694e+00 ), ( -3.81541970104260e+00 ,  4.52117590121498e+00 ,  2.81315225258630e+00 ), ( -2.63688822752028e+00 ,  2.66667730940391e+00 ,  2.38745162720783e+00 ), ( -3.77913960669741e+00 ,  1.80294849170096e+00 ,  1.99887473612028e+00 ), ( -3.38040345666998e+00 ,  8.84676270302760e-01 ,  8.61643303633521e-01 ), ( -4.31110016330817e+00 ,  1.06947745632192e+00 ,  3.20869723370402e+00 ), ( -5.49615834085791e+00 ,  8.04334903040934e-01 ,  3.33059712155689e+00 ), ( -3.36496056397399e+00 ,  6.99803595818000e-01 ,  4.20766853358105e+00 ), ( -3.68942737295836e+00 ,  5.70297556228080e-02 ,  5.43887800846685e+00 ), ( -2.39229749416928e+00 , -3.21267765742309e-01 ,  6.16492124395660e+00 ), ( -4.46079973975974e+00 ,  9.70456537680205e-01 ,  6.43509918517061e+00 ), ( -5.36321040423276e+00 ,  5.94725719692260e-01 ,  7.21916802127185e+00 ), ( -6.25138476692940e+00 ,  3.61637550011506e+00 ,  6.74159454926052e+00 ), ( -6.96732363287335e+00 ,  4.29667805101419e+00 ,  7.48358027211582e+00 ), ( -6.72691038071533e+00 ,  3.17486375320610e+00 ,  5.50599009064887e+00 ), ( -4.12463851109464e+00 ,  2.24350087117162e+00 ,  6.39835345590596e+00 ), ( -4.80680087346617e+00 ,  3.22186169538980e+00 ,  7.25013364008186e+00 ), ( -4.08268858913279e+00 ,  4.56367958244269e+00 ,  7.27746724089791e+00 ) }
+colvars: Step 22, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 22, atom_groups_ids[size = 0] = 
+colvars: Step 22, atom_groups_refcount[size = 0] = 
+colvars: Step 22, atom_groups_masses[size = 0] = 
+colvars: Step 22, atom_groups_charges[size = 0] = 
+colvars: Step 22, atom_groups_coms[size = 0] = 
+colvars: Step 22, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 22, volmaps_ids[size = 0] = 
+colvars: Step 22, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 22
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   [3/4]: calc_colvars_items_smp(), first = 3, last = 3, cv = fitting_group1, cvc = 0
+colvars:   Calculating colvar "fitting_group1", components 0 through 1.
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   [2/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = group2, cvc = 0
+colvars:   [1/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = group1, cvc = 0
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar "group2", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar "group1", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:     Colvar component no. 1 within colvar "group2" has value (  6.85045157939743e+00 , -2.65613298957738e-01 ,  1.92305183937779e+00 ,  6.16589697736237e+00 , -1.75207808542855e-01 ,  3.18450270663626e+00 ,  5.33244977682571e+00 ,  1.08814504982147e+00 ,  3.35901300377007e+00 ,  4.16528888746438e+00 ,  1.02055858637831e+00 ,  3.70865931656678e+00 ).
+colvars:   Calculating gradients of colvar "group2".
+colvars:     Done calculating gradients of colvar "group2".
+colvars:     Colvar component no. 1 within colvar "group1" has value (  8.27580645279437e+00 ,  4.03144292974492e-02 , -7.49294164501566e-01 ,  6.90851133792285e+00 , -5.54964907881422e-01 , -5.62132589412726e-01 ,  6.15867488488193e+00 , -3.86886131588075e-01 ,  7.45192783240674e-01 ,  4.93573332343163e+00 , -1.56581380597025e-01 ,  7.27026766523629e-01 ).
+colvars:   Calculating gradients of colvar "group1".
+colvars:     Done calculating gradients of colvar "group1".
+colvars:   Done calculating colvar "group2".
+colvars:   Done calculating colvar "group1".
+colvars:     Colvar component no. 1 within colvar "one" has value ( -3.01144188109486e-01 , -2.24212177402314e-03 ,  9.53575980642250e-01 ).
+colvars:   Calculating gradients of colvar "one".
+colvars:     Calculating fit gradients.
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Colvar component no. 1 within colvar "fitting_group1" has value (  8.27580645279437e+00 ,  4.03144292974492e-02 , -7.49294164501566e-01 ,  6.90851133792285e+00 , -5.54964907881422e-01 , -5.62132589412726e-01 ,  7.04075609092289e+00 , -2.05509216928041e+00 , -9.24835802711356e-01 ,  6.15867488488193e+00 , -3.86886131588075e-01 ,  7.45192783240674e-01 ,  4.93573332343163e+00 , -1.56581380597025e-01 ,  7.27026766523629e-01 ,  6.85045157939743e+00 , -2.65613298957738e-01 ,  1.92305183937779e+00 ,  6.16589697736237e+00 , -1.75207808542855e-01 ,  3.18450270663626e+00 ,  7.08737182354233e+00 , -3.52661466736525e-01 ,  4.32975748594848e+00 ,  5.33244977682571e+00 ,  1.08814504982147e+00 ,  3.35901300377007e+00 ,  4.16528888746438e+00 ,  1.02055858637831e+00 ,  3.70865931656678e+00 ,  5.83883956346146e+00 ,  2.25678595257415e+00 ,  2.98638325946264e+00 ,  5.23154005964565e+00 ,  3.57505928759151e+00 ,  2.92084908898945e+00 ,  6.32071620380121e+00 ,  4.49868179694454e+00 ,  2.34579647353445e+00 ,  3.87242354430216e+00 ,  3.69346486449938e+00 ,  2.04413682862027e+00 ,  2.79035895271567e+00 ,  4.16544092253518e+00 ,  2.47728808408468e+00 ,  3.94195944148036e+00 ,  3.23469843265051e+00 ,  7.30569602600790e-01 ,  2.67877485305899e+00 ,  3.00672314624182e+00 , -9.88747085463408e-02 ,  3.06614504628802e+00 ,  2.69347985600063e+00 , -1.51638199336772e+00 ,  1.59296471549361e+00 ,  2.17431817427231e+00 ,  4.34561985410307e-01 ,  3.74551635270970e-01 ,  2.59624464254731e+00 ,  5.02093669381059e-01 ,  2.06207008647046e+00 ,  1.10102967553633e+00 ,  1.06022179406861e+00 ,  1.16706822216552e+00 ,  1.17119035768345e-01 ,  1.70017001805172e+00 ,  2.05056370047854e+00 , -1.09705167374273e+00 ,  2.01630386041430e+00 ,  5.65917406689346e-01 ,  6.14815594529273e-01 ,  2.95296639810210e+00 , -5.92561323286166e-01 ,  3.50483170844519e-01 ,  3.16132607319908e+00 ,  1.30979074653958e+00 ,  1.34771939589797e+00 ,  3.75846177691960e+00 ,  8.39659487050740e-01 ,  1.98251940370906e+00 ,  5.02584329054212e+00 ,  2.09585542742799e+00 ,  2.70619542623450e+00 ,  5.69539103348607e+00 , -3.39453600119534e-01 ,  2.91292665634030e+00 ,  4.96932895106535e+00 , -1.13018134977445e+00 ,  3.06433510367654e+00 ,  5.88266519513549e+00 , -5.21834683647455e-01 ,  3.52228388457848e+00 ,  3.83998269916387e+00 , -1.51685915605967e+00 ,  4.53076906079569e+00 ,  3.42861948744449e+00 , -7.00115417114287e-01 ,  5.41784981777582e+00 ,  2.46701284158963e+00 , -2.75278642927085e+00 ,  3.90426502047422e+00 ,  2.88210318273694e+00 , -3.81541970104260e+00 ,  4.52117590121498e+00 ,  2.81315225258630e+00 , -2.63688822752028e+00 ,  2.66667730940391e+00 ,  2.38745162720783e+00 , -3.77913960669741e+00 ,  1.80294849170096e+00 ,  1.99887473612028e+00 , -3.38040345666998e+00 ,  8.84676270302760e-01 ,  8.61643303633521e-01 , -4.31110016330817e+00 ,  1.06947745632192e+00 ,  3.20869723370402e+00 , -5.49615834085791e+00 ,  8.04334903040934e-01 ,  3.33059712155689e+00 , -3.36496056397399e+00 ,  6.99803595818000e-01 ,  4.20766853358105e+00 , -3.68942737295836e+00 ,  5.70297556228080e-02 ,  5.43887800846685e+00 , -2.39229749416928e+00 , -3.21267765742309e-01 ,  6.16492124395660e+00 , -4.46079973975974e+00 ,  9.70456537680205e-01 ,  6.43509918517061e+00 , -5.36321040423276e+00 ,  5.94725719692260e-01 ,  7.21916802127185e+00 , -6.25138476692940e+00 ,  3.61637550011506e+00 ,  6.74159454926052e+00 , -6.96732363287335e+00 ,  4.29667805101419e+00 ,  7.48358027211582e+00 , -6.72691038071533e+00 ,  3.17486375320610e+00 ,  5.50599009064887e+00 , -4.12463851109464e+00 ,  2.24350087117162e+00 ,  6.39835345590596e+00 , -4.80680087346617e+00 ,  3.22186169538980e+00 ,  7.25013364008186e+00 , -4.08268858913279e+00 ,  4.56367958244269e+00 ,  7.27746724089791e+00 ).
+colvars:   Calculating gradients of colvar "fitting_group1".
+colvars:     Done calculating gradients of colvar "fitting_group1".
+colvars:   Done calculating colvar "fitting_group1".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Calculating fit gradients.
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value ( -3.01144188109486e-01 , -2.24212177402314e-03 ,  9.53575980642250e-01 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "group1"'s properties.
+colvars:   Colvar "group1" has value (  8.27580645279437e+00 ,  4.03144292974492e-02 , -7.49294164501566e-01 ,  6.90851133792285e+00 , -5.54964907881422e-01 , -5.62132589412726e-01 ,  6.15867488488193e+00 , -3.86886131588075e-01 ,  7.45192783240674e-01 ,  4.93573332343163e+00 , -1.56581380597025e-01 ,  7.27026766523629e-01 ).
+colvars:   Done calculating colvar "group1"'s properties.
+colvars:   Calculating colvar "group2"'s properties.
+colvars:   Colvar "group2" has value (  6.85045157939743e+00 , -2.65613298957738e-01 ,  1.92305183937779e+00 ,  6.16589697736237e+00 , -1.75207808542855e-01 ,  3.18450270663626e+00 ,  5.33244977682571e+00 ,  1.08814504982147e+00 ,  3.35901300377007e+00 ,  4.16528888746438e+00 ,  1.02055858637831e+00 ,  3.70865931656678e+00 ).
+colvars:   Done calculating colvar "group2"'s properties.
+colvars:   Calculating colvar "fitting_group1"'s properties.
+colvars:   Colvar "fitting_group1" has value (  8.27580645279437e+00 ,  4.03144292974492e-02 , -7.49294164501566e-01 ,  6.90851133792285e+00 , -5.54964907881422e-01 , -5.62132589412726e-01 ,  7.04075609092289e+00 , -2.05509216928041e+00 , -9.24835802711356e-01 ,  6.15867488488193e+00 , -3.86886131588075e-01 ,  7.45192783240674e-01 ,  4.93573332343163e+00 , -1.56581380597025e-01 ,  7.27026766523629e-01 ,  6.85045157939743e+00 , -2.65613298957738e-01 ,  1.92305183937779e+00 ,  6.16589697736237e+00 , -1.75207808542855e-01 ,  3.18450270663626e+00 ,  7.08737182354233e+00 , -3.52661466736525e-01 ,  4.32975748594848e+00 ,  5.33244977682571e+00 ,  1.08814504982147e+00 ,  3.35901300377007e+00 ,  4.16528888746438e+00 ,  1.02055858637831e+00 ,  3.70865931656678e+00 ,  5.83883956346146e+00 ,  2.25678595257415e+00 ,  2.98638325946264e+00 ,  5.23154005964565e+00 ,  3.57505928759151e+00 ,  2.92084908898945e+00 ,  6.32071620380121e+00 ,  4.49868179694454e+00 ,  2.34579647353445e+00 ,  3.87242354430216e+00 ,  3.69346486449938e+00 ,  2.04413682862027e+00 ,  2.79035895271567e+00 ,  4.16544092253518e+00 ,  2.47728808408468e+00 ,  3.94195944148036e+00 ,  3.23469843265051e+00 ,  7.30569602600790e-01 ,  2.67877485305899e+00 ,  3.00672314624182e+00 , -9.88747085463408e-02 ,  3.06614504628802e+00 ,  2.69347985600063e+00 , -1.51638199336772e+00 ,  1.59296471549361e+00 ,  2.17431817427231e+00 ,  4.34561985410307e-01 ,  3.74551635270970e-01 ,  2.59624464254731e+00 ,  5.02093669381059e-01 ,  2.06207008647046e+00 ,  1.10102967553633e+00 ,  1.06022179406861e+00 ,  1.16706822216552e+00 ,  1.17119035768345e-01 ,  1.70017001805172e+00 ,  2.05056370047854e+00 , -1.09705167374273e+00 ,  2.01630386041430e+00 ,  5.65917406689346e-01 ,  6.14815594529273e-01 ,  2.95296639810210e+00 , -5.92561323286166e-01 ,  3.50483170844519e-01 ,  3.16132607319908e+00 ,  1.30979074653958e+00 ,  1.34771939589797e+00 ,  3.75846177691960e+00 ,  8.39659487050740e-01 ,  1.98251940370906e+00 ,  5.02584329054212e+00 ,  2.09585542742799e+00 ,  2.70619542623450e+00 ,  5.69539103348607e+00 , -3.39453600119534e-01 ,  2.91292665634030e+00 ,  4.96932895106535e+00 , -1.13018134977445e+00 ,  3.06433510367654e+00 ,  5.88266519513549e+00 , -5.21834683647455e-01 ,  3.52228388457848e+00 ,  3.83998269916387e+00 , -1.51685915605967e+00 ,  4.53076906079569e+00 ,  3.42861948744449e+00 , -7.00115417114287e-01 ,  5.41784981777582e+00 ,  2.46701284158963e+00 , -2.75278642927085e+00 ,  3.90426502047422e+00 ,  2.88210318273694e+00 , -3.81541970104260e+00 ,  4.52117590121498e+00 ,  2.81315225258630e+00 , -2.63688822752028e+00 ,  2.66667730940391e+00 ,  2.38745162720783e+00 , -3.77913960669741e+00 ,  1.80294849170096e+00 ,  1.99887473612028e+00 , -3.38040345666998e+00 ,  8.84676270302760e-01 ,  8.61643303633521e-01 , -4.31110016330817e+00 ,  1.06947745632192e+00 ,  3.20869723370402e+00 , -5.49615834085791e+00 ,  8.04334903040934e-01 ,  3.33059712155689e+00 , -3.36496056397399e+00 ,  6.99803595818000e-01 ,  4.20766853358105e+00 , -3.68942737295836e+00 ,  5.70297556228080e-02 ,  5.43887800846685e+00 , -2.39229749416928e+00 , -3.21267765742309e-01 ,  6.16492124395660e+00 , -4.46079973975974e+00 ,  9.70456537680205e-01 ,  6.43509918517061e+00 , -5.36321040423276e+00 ,  5.94725719692260e-01 ,  7.21916802127185e+00 , -6.25138476692940e+00 ,  3.61637550011506e+00 ,  6.74159454926052e+00 , -6.96732363287335e+00 ,  4.29667805101419e+00 ,  7.48358027211582e+00 , -6.72691038071533e+00 ,  3.17486375320610e+00 ,  5.50599009064887e+00 , -4.12463851109464e+00 ,  2.24350087117162e+00 ,  6.39835345590596e+00 , -4.80680087346617e+00 ,  3.22186169538980e+00 ,  7.25013364008186e+00 , -4.08268858913279e+00 ,  4.56367958244269e+00 ,  7.27746724089791e+00 ).
+colvars:   Done calculating colvar "fitting_group1"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( 65.9267 , 6.59267 , 13.1853 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( 65.9267 , 6.59267 , 13.1853 ) to colvar "one".
+colvars: Adding total bias energy: 56.3804
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "group1".
+colvars:   Done updating colvar "group1".
+colvars:   Updating colvar "group2".
+colvars:   Done updating colvar "group2".
+colvars:   Updating colvar "fitting_group1".
+colvars:   Done updating colvar "fitting_group1".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( 65.9267 , 6.59267 , 13.1853 )
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( -5.18039 , -0.557572 , -1.51281 )
+colvars:   ( -4.44219 , -0.478118 , -1.29723 )
+colvars:   ( -4.44219 , -0.478118 , -1.29723 )
+colvars:   ( -5.91712 , -0.636867 , -1.72795 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.937837 , 0.206033 , 0.648045 )
+colvars:   ( 0.812522 , 0.280295 , 0.673367 )
+colvars:   ( 0.795602 , 0.2731 , 0.654034 )
+colvars:   ( 0.695433 , 0.280937 , 0.606208 )
+colvars:   ( 0.68297 , 0.21097 , 0.506535 )
+colvars:   ( 0.60487 , 0.361982 , 0.660675 )
+colvars:   ( 0.492646 , 0.376527 , 0.614708 )
+colvars:   ( 0.412372 , 0.478612 , 0.702948 )
+colvars:   ( 0.406991 , 0.329692 , 0.503084 )
+colvars:   ( 0.370632 , 0.285921 , 0.42414 )
+colvars:   ( 0.376121 , 0.335305 , 0.49257 )
+colvars:   ( 0.301419 , 0.290253 , 0.389663 )
+colvars:   ( 0.272874 , 0.320806 , 0.413447 )
+colvars:   ( 0.366824 , 0.187542 , 0.29196 )
+colvars:   ( 0.305344 , 0.141951 , 0.196021 )
+colvars:   ( 0.495429 , 0.148768 , 0.315432 )
+colvars:   ( 0.571426 , 0.0528323 , 0.232832 )
+colvars:   ( 0.707113 , 0.0309606 , 0.282747 )
+colvars:   ( 0.58058 , 0.0193069 , 0.193858 )
+colvars:   ( 0.564069 , -0.049083 , 0.093918 )
+colvars:   ( 0.60263 , 0.0696209 , 0.273135 )
+colvars:   ( 0.601208 , 0.0525443 , 0.249749 )
+colvars:   ( 0.639636 , 0.120543 , 0.361902 )
+colvars:   ( 0.470996 , 0.0570661 , 0.180093 )
+colvars:   ( 0.463921 , -0.00175612 , 0.0982735 )
+colvars:   ( 0.364139 , 0.125944 , 0.209023 )
+colvars:   ( 0.233708 , 0.134797 , 0.144962 )
+colvars:   ( 0.137817 , 0.224829 , 0.208208 )
+colvars:   ( 0.204024 , 0.0573313 , 0.0253808 )
+colvars:   ( 0.152487 , 0.0192176 , -0.0549051 )
+colvars:   ( 0.239038 , 0.0306024 , 0.0104057 )
+colvars:   ( 0.224216 , -0.0455418 , -0.0987971 )
+colvars:   ( 0.260994 , -0.0489072 , -0.0818819 )
+colvars:   ( 0.303103 , -0.1358 , -0.172218 )
+colvars:   ( 0.25701 , -0.191677 , -0.272809 )
+colvars:   ( 0.42383 , -0.151459 , -0.122784 )
+colvars:   ( 0.505043 , -0.230729 , -0.180339 )
+colvars:   ( 0.642498 , -0.233286 , -0.10388 )
+colvars:   ( 0.45569 , -0.235607 , -0.215448 )
+colvars:   ( 0.46151 , -0.307145 , -0.306577 )
+colvars:   ( 0.404754 , -0.158699 , -0.14343 )
+colvars:   ( 0.348115 , -0.152294 , -0.167864 )
+colvars:   ( 0.330943 , -0.0612825 , -0.0576031 )
+colvars:   ( 0.218936 , -0.16169 , -0.255308 )
+colvars:   ( 0.19347 , -0.205921 , -0.328533 )
+colvars:   ( 0.00778441 , -0.209889 , -0.441625 )
+colvars:   ( -0.0874925 , -0.22871 , -0.521829 )
+colvars:   ( 0.112797 , -0.262155 , -0.44968 )
+colvars:   ( 0.133112 , -0.119059 , -0.248836 )
+colvars:   ( 0.00809018 , -0.123806 , -0.327722 )
+colvars:   ( -0.0851976 , -0.0391176 , -0.270024 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( 5.18039 , 0.557572 , 1.51281 )
+colvars:   ( 4.44219 , 0.478118 , 1.29723 )
+colvars:   ( 4.44219 , 0.478118 , 1.29723 )
+colvars:   ( 5.91712 , 0.636867 , 1.72795 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( -0.647364 , -0.0854076 , -0.38673 )
+colvars:   ( -0.582385 , -0.172223 , -0.354183 )
+colvars:   ( -0.529887 , -0.149147 , -0.29292 )
+colvars:   ( -0.541548 , -0.201012 , -0.324061 )
+colvars:   ( -0.531439 , -0.139183 , -0.290737 )
+colvars:   ( -0.515857 , -0.297587 , -0.334546 )
+colvars:   ( -0.48185 , -0.339862 , -0.316327 )
+colvars:   ( -0.459337 , -0.452499 , -0.336023 )
+colvars:   ( -0.415779 , -0.302705 , -0.236181 )
+colvars:   ( -0.41116 , -0.276103 , -0.221573 )
+colvars:   ( -0.363856 , -0.296811 , -0.181939 )
+colvars:   ( -0.300394 , -0.258063 , -0.103809 )
+colvars:   ( -0.249187 , -0.273762 , -0.0583855 )
+colvars:   ( -0.320649 , -0.149755 , -0.0834752 )
+colvars:   ( -0.287944 , -0.118983 , -0.0391583 )
+colvars:   ( -0.377454 , -0.0895778 , -0.117824 )
+colvars:   ( -0.405245 , 0.013541 , -0.106988 )
+colvars:   ( -0.457631 , 0.0634506 , -0.140759 )
+colvars:   ( -0.444876 , 0.0293556 , -0.140769 )
+colvars:   ( -0.432942 , 0.0889898 , -0.106438 )
+colvars:   ( -0.491307 , -0.0273588 , -0.208572 )
+colvars:   ( -0.527507 , -0.0288458 , -0.245405 )
+colvars:   ( -0.580022 , -0.097517 , -0.323791 )
+colvars:   ( -0.473173 , -0.0602778 , -0.20275 )
+colvars:   ( -0.480422 , -0.0139616 , -0.192638 )
+colvars:   ( -0.415558 , -0.138265 , -0.174271 )
+colvars:   ( -0.355429 , -0.171058 , -0.126319 )
+colvars:   ( -0.302738 , -0.265719 , -0.10903 )
+colvars:   ( -0.312097 , -0.0945859 , -0.0542093 )
+colvars:   ( -0.2984 , -0.0749921 , -0.0331333 )
+colvars:   ( -0.290994 , -0.0475251 , -0.0154077 )
+colvars:   ( -0.253747 , 0.0309515 , 0.0513563 )
+colvars:   ( -0.231129 , 0.0585939 , 0.0843908 )
+colvars:   ( -0.299791 , 0.122034 , 0.0393848 )
+colvars:   ( -0.271899 , 0.165915 , 0.083796 )
+colvars:   ( -0.372311 , 0.15152 , -0.0222244 )
+colvars:   ( -0.423366 , 0.231516 , -0.0433753 )
+colvars:   ( -0.497724 , 0.255152 , -0.109021 )
+colvars:   ( -0.435782 , 0.210769 , -0.0636002 )
+colvars:   ( -0.440487 , 0.274644 , -0.0443533 )
+colvars:   ( -0.440769 , 0.119918 , -0.102679 )
+colvars:   ( -0.448509 , 0.0883243 , -0.122288 )
+colvars:   ( -0.471295 , -0.00962246 , -0.181865 )
+colvars:   ( -0.37877 , 0.076548 , -0.056822 )
+colvars:   ( -0.382363 , 0.104218 , -0.0500419 )
+colvars:   ( -0.209959 , 0.110937 , 0.125241 )
+colvars:   ( -0.158279 , 0.112941 , 0.177779 )
+colvars:   ( -0.237503 , 0.186802 , 0.126099 )
+colvars:   ( -0.313245 , 0.0337755 , -0.00720674 )
+colvars:   ( -0.243457 , 0.0195311 , 0.0573828 )
+colvars:   ( -0.187067 , -0.067695 , 0.0811675 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 22.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: colvarmodule::end_of_step(), step = 22.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "group1".
+colvars:   End of step for colvar "group2".
+colvars:   End of step for colvar "fitting_group1".
+colvars: ----------------------------------------------------------------------
+colvars: Step 22, atoms_new_colvar_forces = { ( -4.88991995188348e+00 , -4.36946445275235e-01 , -1.25149461155740e+00 ), ( -4.21204835856932e+00 , -3.70045365021465e-01 , -9.78049932265430e-01 ), ( -4.28830017318750e+00 , -3.98192282580132e-01 , -1.01508752696021e+00 ), ( -5.76558894916333e+00 , -5.65079608774376e-01 , -1.51215513117753e+00 ), (  2.65714588002630e-01 ,  1.23953162992971e-01 ,  3.61114033541836e-01 ), (  5.26940568272368e+00 ,  6.21967404854857e-01 ,  1.83893911324893e+00 ), (  4.45298177352149e+00 ,  5.14782959611222e-01 ,  1.59561479154313e+00 ), ( -4.69653548536075e-02 ,  2.61128669902641e-02 ,  3.66924827739270e-01 ), (  4.43339738650594e+00 ,  5.05105060382023e-01 ,  1.56413748727237e+00 ), (  5.87659165785773e+00 ,  6.46684102044952e-01 ,  1.93052040100729e+00 ), (  1.22657857418941e-02 ,  3.84937365477269e-02 ,  3.10631368933218e-01 ), (  1.02494327094066e-03 ,  3.21909155756814e-02 ,  2.85854826252792e-01 ), (  2.36865799529954e-02 ,  4.70443236203994e-02 ,  3.55061815992946e-01 ), (  4.61756614547097e-02 ,  3.77870723926189e-02 ,  2.08485111756280e-01 ), (  1.74006656661443e-02 ,  2.29684679904045e-02 ,  1.56862733462639e-01 ), (  1.17974872682656e-01 ,  5.91897907116165e-02 ,  1.97607824197787e-01 ), (  1.66181044062799e-01 ,  6.63733125927542e-02 ,  1.25843935345487e-01 ), (  2.49481938764797e-01 ,  9.44111917516189e-02 ,  1.41987290852278e-01 ), (  1.35703529942543e-01 ,  4.86625189401672e-02 ,  5.30890090442296e-02 ), (  1.31127257116666e-01 ,  3.99067370549339e-02 , -1.25202432380951e-02 ), (  1.11322397989908e-01 ,  4.22620650541622e-02 ,  6.45627197135051e-02 ), (  7.37004755222272e-02 ,  2.36984886005551e-02 ,  4.34388828501744e-03 ), (  5.96135757901188e-02 ,  2.30259159161144e-02 ,  3.81114773666195e-02 ), ( -2.17739370652986e-03 , -3.21167852637620e-03 , -2.26566557148560e-02 ), ( -1.65012835652354e-02 , -1.57177052995119e-02 , -9.43648859583682e-02 ), ( -5.14188739398183e-02 , -1.23217047604133e-02 ,  3.47517177224063e-02 ), ( -1.21720438664443e-01 , -3.62611662717751e-02 ,  1.86431783259751e-02 ), ( -1.64920872577396e-01 , -4.08902450237653e-02 ,  9.91772771063290e-02 ), ( -1.08072408022284e-01 , -3.72546053487651e-02 , -2.88284781753466e-02 ), ( -1.45912540068657e-01 , -5.57744380285779e-02 , -8.80384104123101e-02 ), ( -5.19557555905013e-02 , -1.69227001208000e-02 , -5.00206290059414e-03 ), ( -2.95301122443954e-02 , -1.45902680960036e-02 , -4.74407408728579e-02 ), (  2.98653644956911e-02 ,  9.68671388074512e-03 ,  2.50893473059546e-03 ), (  3.31172592715373e-03 , -1.37655931017732e-02 , -1.32833386301177e-01 ), ( -1.48890495525763e-02 , -2.57615300512833e-02 , -1.89012552501226e-01 ), (  5.15190514455810e-02 ,  6.14202551529885e-05 , -1.45008800370079e-01 ), (  8.16776106883810e-02 ,  7.86456634676358e-04 , -2.23713976281361e-01 ), (  1.44774027279720e-01 ,  2.18661324134917e-02 , -2.12900431025935e-01 ), (  1.99086080623049e-02 , -2.48383951721095e-02 , -2.79047907498041e-01 ), (  2.10221735453149e-02 , -3.25013833690241e-02 , -3.50930690512529e-01 ), ( -3.60145013731311e-02 , -3.87809076824542e-02 , -2.46108666501084e-01 ), ( -1.00394342916154e-01 , -6.39694589856976e-02 , -2.90152454127178e-01 ), ( -1.40352158627249e-01 , -7.09049175416535e-02 , -2.39468004797145e-01 ), ( -1.59834696369235e-01 , -8.51421622671409e-02 , -3.12130135994516e-01 ), ( -1.88893469108966e-01 , -1.01702550693814e-01 , -3.78574445271921e-01 ), ( -2.02174476583266e-01 , -9.89526975671664e-02 , -3.16384827623661e-01 ), ( -2.45771905014202e-01 , -1.15769166566491e-01 , -3.44049265510704e-01 ), ( -1.24705642671454e-01 , -7.53537734390434e-02 , -3.23580986419401e-01 ), ( -1.80133532150737e-01 , -8.52830504276501e-02 , -2.56042427496679e-01 ), ( -2.35367008744962e-01 , -1.04274392403073e-01 , -2.70339355104522e-01 ), ( -2.72265128865591e-01 , -1.06812624413538e-01 , -1.88856770870786e-01 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 22, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 22, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: getnumatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: Executing script function "cv_getnumatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: getnumactiveatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: Executing script function "cv_getnumactiveatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: getnumactiveatomgroups
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: Executing script function "cv_getnumactiveatomgroups"
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 23
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 23, atoms_ids[size = 51] = { 0, 3, 9, 10, 5, 11, 13, 15, 19, 20, 21, 23, 25, 29, 30, 31, 33, 35, 39, 40, 41, 43, 45, 49, 50, 51, 53, 55, 59, 60, 61, 63, 65, 69, 70, 71, 73, 75, 79, 80, 81, 83, 85, 89, 90, 91, 92, 93, 96, 98, 100 }
+colvars: Step 23, atoms_refcount[size = 51] = { 5, 5, 5, 5, 3, 5, 5, 3, 5, 5, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3 }
+colvars: Step 23, atoms_masses[size = 51] = { 14.007, 12.011, 12.011, 15.999, 12.011, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011, 12.011 }
+colvars: Step 23, atoms_charges[size = 51] = { -0.62, -0.1, 0.51, -0.51, -0.27, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, 0.07, -0.27 }
+colvars: Step 23, atoms_positions[size = 51] = { (  8.27191173552656e+00 ,  4.05153252786273e-02 , -7.46425723809631e-01 ), (  6.89602939038122e+00 , -5.57266153578187e-01 , -5.55302788936733e-01 ), (  6.15984908159940e+00 , -3.90121076674033e-01 ,  7.53459019467111e-01 ), (  4.92933089237804e+00 , -1.53789910861105e-01 ,  7.29228581722215e-01 ), (  7.03622967820893e+00 , -2.05680748997666e+00 , -9.20061965768672e-01 ), (  6.84387296758845e+00 , -2.67521658967245e-01 ,  1.93059190133915e+00 ), (  6.15898219979111e+00 , -1.82319965102567e-01 ,  3.17877877298373e+00 ), (  7.09236442152371e+00 , -3.51072436584830e-01 ,  4.33760539310293e+00 ), (  5.33667217947578e+00 ,  1.08473429392310e+00 ,  3.36187438660770e+00 ), (  4.16731893938856e+00 ,  1.01836147462050e+00 ,  3.71674618604507e+00 ), (  5.83759674592644e+00 ,  2.25770089769487e+00 ,  2.98449539776859e+00 ), (  5.22544047027611e+00 ,  3.57340227971898e+00 ,  2.91910068664912e+00 ), (  6.31973750751939e+00 ,  4.49732575828523e+00 ,  2.33613701154318e+00 ), (  3.86857472003622e+00 ,  3.68676300605869e+00 ,  2.04327709509885e+00 ), (  2.79093067267769e+00 ,  4.16716972365170e+00 ,  2.47196221045982e+00 ), (  3.94119151819773e+00 ,  3.23124212258785e+00 ,  7.30595183661825e-01 ), (  2.68926925665233e+00 ,  3.00989334754145e+00 , -9.59122997804579e-02 ), (  3.07320511801156e+00 ,  2.68709232043194e+00 , -1.51899240103286e+00 ), (  1.58745463578995e+00 ,  2.17137449129282e+00 ,  4.30768375140066e-01 ), (  3.74893053327457e-01 ,  2.60223269819607e+00 ,  4.97582150370188e-01 ), (  2.06796916608957e+00 ,  1.11473680732208e+00 ,  1.05552745142886e+00 ), (  1.16799543789882e+00 ,  1.16883822816026e-01 ,  1.70093177320460e+00 ), (  2.05458997515211e+00 , -1.09486128414112e+00 ,  2.01968650669132e+00 ), (  5.67883464785948e-01 ,  6.16145271973744e-01 ,  2.95739749655181e+00 ), ( -5.88978848799477e-01 ,  3.51029880586444e-01 ,  3.16194777116286e+00 ), (  1.30611054901562e+00 ,  1.34984121792820e+00 ,  3.75187246907796e+00 ), (  8.39644418143578e-01 ,  1.98341133130423e+00 ,  5.02625058152132e+00 ), (  2.10215209936077e+00 ,  2.71472163130683e+00 ,  5.70145420435647e+00 ), ( -3.41315746205403e-01 ,  2.91178403953984e+00 ,  4.96991681387973e+00 ), ( -1.12692790956357e+00 ,  3.06510460555331e+00 ,  5.88054746281053e+00 ), ( -5.26560721980815e-01 ,  3.51792887631429e+00 ,  3.83522223943442e+00 ), ( -1.51417661879093e+00 ,  4.52540121678735e+00 ,  3.42279866771453e+00 ), ( -7.01905641915050e-01 ,  5.41958098611354e+00 ,  2.46832654436502e+00 ), ( -2.74963800407086e+00 ,  3.91239748034020e+00 ,  2.87388428339751e+00 ), ( -3.81432915765696e+00 ,  4.52662820628417e+00 ,  2.81274804277420e+00 ), ( -2.64354354981511e+00 ,  2.66159372775565e+00 ,  2.38103086872300e+00 ), ( -3.78183833193364e+00 ,  1.80523478755800e+00 ,  1.99994175515576e+00 ), ( -3.37664147509234e+00 ,  8.82895505941315e-01 ,  8.55338259758225e-01 ), ( -4.30286895448029e+00 ,  1.06811651610639e+00 ,  3.20934511498940e+00 ), ( -5.49470587750599e+00 ,  7.97217291484228e-01 ,  3.33144764474570e+00 ), ( -3.36448212751923e+00 ,  7.04325113298133e-01 ,  4.20622989499706e+00 ), ( -3.68483166538681e+00 ,  6.25748844992158e-02 ,  5.44360082864042e+00 ), ( -2.39256797298429e+00 , -3.23186883095115e-01 ,  6.16148240638997e+00 ), ( -4.46133565763009e+00 ,  9.61155447571340e-01 ,  6.43253440601395e+00 ), ( -5.36445983873112e+00 ,  5.92921715202873e-01 ,  7.21880615656639e+00 ), ( -6.25992913038621e+00 ,  3.62103269698498e+00 ,  6.74487895486376e+00 ), ( -6.97079787066806e+00 ,  4.29611545936923e+00 ,  7.48729266024479e+00 ), ( -6.71761880599661e+00 ,  3.17153101534265e+00 ,  5.50641855142913e+00 ), ( -4.12201369887225e+00 ,  2.24375136131545e+00 ,  6.39437863736119e+00 ), ( -4.80711291753279e+00 ,  3.23063933516567e+00 ,  7.25347545818975e+00 ), ( -4.07513539547727e+00 ,  4.55814099458782e+00 ,  7.27526406844747e+00 ) }
+colvars: Step 23, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 23, atom_groups_ids[size = 0] = 
+colvars: Step 23, atom_groups_refcount[size = 0] = 
+colvars: Step 23, atom_groups_masses[size = 0] = 
+colvars: Step 23, atom_groups_charges[size = 0] = 
+colvars: Step 23, atom_groups_coms[size = 0] = 
+colvars: Step 23, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 23, volmaps_ids[size = 0] = 
+colvars: Step 23, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 23
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   [1/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = group1, cvc = 0
+colvars:   [3/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = group2, cvc = 0
+colvars:   Calculating colvar "group2", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar "group1", components 0 through 1.
+colvars:   [2/4]: calc_colvars_items_smp(), first = 3, last = 3, cv = fitting_group1, cvc = 0
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar components.
+colvars:     Colvar component no. 1 within colvar "group2" has value (  6.84387296758845e+00 , -2.67521658967245e-01 ,  1.93059190133915e+00 ,  6.15898219979111e+00 , -1.82319965102567e-01 ,  3.17877877298373e+00 ,  5.33667217947578e+00 ,  1.08473429392310e+00 ,  3.36187438660770e+00 ,  4.16731893938856e+00 ,  1.01836147462050e+00 ,  3.71674618604507e+00 ).
+colvars:   Calculating gradients of colvar "group2".
+colvars:   Calculating colvar "fitting_group1", components 0 through 1.
+colvars:     Done calculating gradients of colvar "group2".
+colvars:     Colvar component no. 1 within colvar "group1" has value (  8.27191173552656e+00 ,  4.05153252786273e-02 , -7.46425723809631e-01 ,  6.89602939038122e+00 , -5.57266153578187e-01 , -5.55302788936733e-01 ,  6.15984908159940e+00 , -3.90121076674033e-01 ,  7.53459019467111e-01 ,  4.92933089237804e+00 , -1.53789910861105e-01 ,  7.29228581722215e-01 ).
+colvars:   Calculating colvar components.
+colvars:   Calculating gradients of colvar "group1".
+colvars:     Done calculating gradients of colvar "group1".
+colvars:   Done calculating colvar "group2".
+colvars:   Done calculating colvar "group1".
+colvars:     Colvar component no. 1 within colvar "one" has value ( -3.00108439186526e-01 , -3.46138019158803e-03 ,  9.53898812021588e-01 ).
+colvars:   Calculating gradients of colvar "one".
+colvars:     Calculating fit gradients.
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Colvar component no. 1 within colvar "fitting_group1" has value (  8.27191173552656e+00 ,  4.05153252786273e-02 , -7.46425723809631e-01 ,  6.89602939038122e+00 , -5.57266153578187e-01 , -5.55302788936733e-01 ,  7.03622967820893e+00 , -2.05680748997666e+00 , -9.20061965768672e-01 ,  6.15984908159940e+00 , -3.90121076674033e-01 ,  7.53459019467111e-01 ,  4.92933089237804e+00 , -1.53789910861105e-01 ,  7.29228581722215e-01 ,  6.84387296758845e+00 , -2.67521658967245e-01 ,  1.93059190133915e+00 ,  6.15898219979111e+00 , -1.82319965102567e-01 ,  3.17877877298373e+00 ,  7.09236442152371e+00 , -3.51072436584830e-01 ,  4.33760539310293e+00 ,  5.33667217947578e+00 ,  1.08473429392310e+00 ,  3.36187438660770e+00 ,  4.16731893938856e+00 ,  1.01836147462050e+00 ,  3.71674618604507e+00 ,  5.83759674592644e+00 ,  2.25770089769487e+00 ,  2.98449539776859e+00 ,  5.22544047027611e+00 ,  3.57340227971898e+00 ,  2.91910068664912e+00 ,  6.31973750751939e+00 ,  4.49732575828523e+00 ,  2.33613701154318e+00 ,  3.86857472003622e+00 ,  3.68676300605869e+00 ,  2.04327709509885e+00 ,  2.79093067267769e+00 ,  4.16716972365170e+00 ,  2.47196221045982e+00 ,  3.94119151819773e+00 ,  3.23124212258785e+00 ,  7.30595183661825e-01 ,  2.68926925665233e+00 ,  3.00989334754145e+00 , -9.59122997804579e-02 ,  3.07320511801156e+00 ,  2.68709232043194e+00 , -1.51899240103286e+00 ,  1.58745463578995e+00 ,  2.17137449129282e+00 ,  4.30768375140066e-01 ,  3.74893053327457e-01 ,  2.60223269819607e+00 ,  4.97582150370188e-01 ,  2.06796916608957e+00 ,  1.11473680732208e+00 ,  1.05552745142886e+00 ,  1.16799543789882e+00 ,  1.16883822816026e-01 ,  1.70093177320460e+00 ,  2.05458997515211e+00 , -1.09486128414112e+00 ,  2.01968650669132e+00 ,  5.67883464785948e-01 ,  6.16145271973744e-01 ,  2.95739749655181e+00 , -5.88978848799477e-01 ,  3.51029880586444e-01 ,  3.16194777116286e+00 ,  1.30611054901562e+00 ,  1.34984121792820e+00 ,  3.75187246907796e+00 ,  8.39644418143578e-01 ,  1.98341133130423e+00 ,  5.02625058152132e+00 ,  2.10215209936077e+00 ,  2.71472163130683e+00 ,  5.70145420435647e+00 , -3.41315746205403e-01 ,  2.91178403953984e+00 ,  4.96991681387973e+00 , -1.12692790956357e+00 ,  3.06510460555331e+00 ,  5.88054746281053e+00 , -5.26560721980815e-01 ,  3.51792887631429e+00 ,  3.83522223943442e+00 , -1.51417661879093e+00 ,  4.52540121678735e+00 ,  3.42279866771453e+00 , -7.01905641915050e-01 ,  5.41958098611354e+00 ,  2.46832654436502e+00 , -2.74963800407086e+00 ,  3.91239748034020e+00 ,  2.87388428339751e+00 , -3.81432915765696e+00 ,  4.52662820628417e+00 ,  2.81274804277420e+00 , -2.64354354981511e+00 ,  2.66159372775565e+00 ,  2.38103086872300e+00 , -3.78183833193364e+00 ,  1.80523478755800e+00 ,  1.99994175515576e+00 , -3.37664147509234e+00 ,  8.82895505941315e-01 ,  8.55338259758225e-01 , -4.30286895448029e+00 ,  1.06811651610639e+00 ,  3.20934511498940e+00 , -5.49470587750599e+00 ,  7.97217291484228e-01 ,  3.33144764474570e+00 , -3.36448212751923e+00 ,  7.04325113298133e-01 ,  4.20622989499706e+00 , -3.68483166538681e+00 ,  6.25748844992158e-02 ,  5.44360082864042e+00 , -2.39256797298429e+00 , -3.23186883095115e-01 ,  6.16148240638997e+00 , -4.46133565763009e+00 ,  9.61155447571340e-01 ,  6.43253440601395e+00 , -5.36445983873112e+00 ,  5.92921715202873e-01 ,  7.21880615656639e+00 , -6.25992913038621e+00 ,  3.62103269698498e+00 ,  6.74487895486376e+00 , -6.97079787066806e+00 ,  4.29611545936923e+00 ,  7.48729266024479e+00 , -6.71761880599661e+00 ,  3.17153101534265e+00 ,  5.50641855142913e+00 , -4.12201369887225e+00 ,  2.24375136131545e+00 ,  6.39437863736119e+00 , -4.80711291753279e+00 ,  3.23063933516567e+00 ,  7.25347545818975e+00 , -4.07513539547727e+00 ,  4.55814099458782e+00 ,  7.27526406844747e+00 ).
+colvars:   Calculating gradients of colvar "fitting_group1".
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating gradients of colvar "fitting_group1".
+colvars:     ( 0 , 0 , 0 )
+colvars:   Done calculating colvar "fitting_group1".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Calculating fit gradients.
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value ( -3.00108439186526e-01 , -3.46138019158803e-03 ,  9.53898812021588e-01 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "group1"'s properties.
+colvars:   Colvar "group1" has value (  8.27191173552656e+00 ,  4.05153252786273e-02 , -7.46425723809631e-01 ,  6.89602939038122e+00 , -5.57266153578187e-01 , -5.55302788936733e-01 ,  6.15984908159940e+00 , -3.90121076674033e-01 ,  7.53459019467111e-01 ,  4.92933089237804e+00 , -1.53789910861105e-01 ,  7.29228581722215e-01 ).
+colvars:   Done calculating colvar "group1"'s properties.
+colvars:   Calculating colvar "group2"'s properties.
+colvars:   Colvar "group2" has value (  6.84387296758845e+00 , -2.67521658967245e-01 ,  1.93059190133915e+00 ,  6.15898219979111e+00 , -1.82319965102567e-01 ,  3.17877877298373e+00 ,  5.33667217947578e+00 ,  1.08473429392310e+00 ,  3.36187438660770e+00 ,  4.16731893938856e+00 ,  1.01836147462050e+00 ,  3.71674618604507e+00 ).
+colvars:   Done calculating colvar "group2"'s properties.
+colvars:   Calculating colvar "fitting_group1"'s properties.
+colvars:   Colvar "fitting_group1" has value (  8.27191173552656e+00 ,  4.05153252786273e-02 , -7.46425723809631e-01 ,  6.89602939038122e+00 , -5.57266153578187e-01 , -5.55302788936733e-01 ,  7.03622967820893e+00 , -2.05680748997666e+00 , -9.20061965768672e-01 ,  6.15984908159940e+00 , -3.90121076674033e-01 ,  7.53459019467111e-01 ,  4.92933089237804e+00 , -1.53789910861105e-01 ,  7.29228581722215e-01 ,  6.84387296758845e+00 , -2.67521658967245e-01 ,  1.93059190133915e+00 ,  6.15898219979111e+00 , -1.82319965102567e-01 ,  3.17877877298373e+00 ,  7.09236442152371e+00 , -3.51072436584830e-01 ,  4.33760539310293e+00 ,  5.33667217947578e+00 ,  1.08473429392310e+00 ,  3.36187438660770e+00 ,  4.16731893938856e+00 ,  1.01836147462050e+00 ,  3.71674618604507e+00 ,  5.83759674592644e+00 ,  2.25770089769487e+00 ,  2.98449539776859e+00 ,  5.22544047027611e+00 ,  3.57340227971898e+00 ,  2.91910068664912e+00 ,  6.31973750751939e+00 ,  4.49732575828523e+00 ,  2.33613701154318e+00 ,  3.86857472003622e+00 ,  3.68676300605869e+00 ,  2.04327709509885e+00 ,  2.79093067267769e+00 ,  4.16716972365170e+00 ,  2.47196221045982e+00 ,  3.94119151819773e+00 ,  3.23124212258785e+00 ,  7.30595183661825e-01 ,  2.68926925665233e+00 ,  3.00989334754145e+00 , -9.59122997804579e-02 ,  3.07320511801156e+00 ,  2.68709232043194e+00 , -1.51899240103286e+00 ,  1.58745463578995e+00 ,  2.17137449129282e+00 ,  4.30768375140066e-01 ,  3.74893053327457e-01 ,  2.60223269819607e+00 ,  4.97582150370188e-01 ,  2.06796916608957e+00 ,  1.11473680732208e+00 ,  1.05552745142886e+00 ,  1.16799543789882e+00 ,  1.16883822816026e-01 ,  1.70093177320460e+00 ,  2.05458997515211e+00 , -1.09486128414112e+00 ,  2.01968650669132e+00 ,  5.67883464785948e-01 ,  6.16145271973744e-01 ,  2.95739749655181e+00 , -5.88978848799477e-01 ,  3.51029880586444e-01 ,  3.16194777116286e+00 ,  1.30611054901562e+00 ,  1.34984121792820e+00 ,  3.75187246907796e+00 ,  8.39644418143578e-01 ,  1.98341133130423e+00 ,  5.02625058152132e+00 ,  2.10215209936077e+00 ,  2.71472163130683e+00 ,  5.70145420435647e+00 , -3.41315746205403e-01 ,  2.91178403953984e+00 ,  4.96991681387973e+00 , -1.12692790956357e+00 ,  3.06510460555331e+00 ,  5.88054746281053e+00 , -5.26560721980815e-01 ,  3.51792887631429e+00 ,  3.83522223943442e+00 , -1.51417661879093e+00 ,  4.52540121678735e+00 ,  3.42279866771453e+00 , -7.01905641915050e-01 ,  5.41958098611354e+00 ,  2.46832654436502e+00 , -2.74963800407086e+00 ,  3.91239748034020e+00 ,  2.87388428339751e+00 , -3.81432915765696e+00 ,  4.52662820628417e+00 ,  2.81274804277420e+00 , -2.64354354981511e+00 ,  2.66159372775565e+00 ,  2.38103086872300e+00 , -3.78183833193364e+00 ,  1.80523478755800e+00 ,  1.99994175515576e+00 , -3.37664147509234e+00 ,  8.82895505941315e-01 ,  8.55338259758225e-01 , -4.30286895448029e+00 ,  1.06811651610639e+00 ,  3.20934511498940e+00 , -5.49470587750599e+00 ,  7.97217291484228e-01 ,  3.33144764474570e+00 , -3.36448212751923e+00 ,  7.04325113298133e-01 ,  4.20622989499706e+00 , -3.68483166538681e+00 ,  6.25748844992158e-02 ,  5.44360082864042e+00 , -2.39256797298429e+00 , -3.23186883095115e-01 ,  6.16148240638997e+00 , -4.46133565763009e+00 ,  9.61155447571340e-01 ,  6.43253440601395e+00 , -5.36445983873112e+00 ,  5.92921715202873e-01 ,  7.21880615656639e+00 , -6.25992913038621e+00 ,  3.62103269698498e+00 ,  6.74487895486376e+00 , -6.97079787066806e+00 ,  4.29611545936923e+00 ,  7.48729266024479e+00 , -6.71761880599661e+00 ,  3.17153101534265e+00 ,  5.50641855142913e+00 , -4.12201369887225e+00 ,  2.24375136131545e+00 ,  6.39437863736119e+00 , -4.80711291753279e+00 ,  3.23063933516567e+00 ,  7.25347545818975e+00 , -4.07513539547727e+00 ,  4.55814099458782e+00 ,  7.27526406844747e+00 ).
+colvars:   Done calculating colvar "fitting_group1"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( 65.8822 , 6.58822 , 13.1764 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( 65.8822 , 6.58822 , 13.1764 ) to colvar "one".
+colvars: Adding total bias energy: 56.3159
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "group1".
+colvars:   Done updating colvar "group1".
+colvars:   Updating colvar "group2".
+colvars:   Done updating colvar "group2".
+colvars:   Updating colvar "fitting_group1".
+colvars:   Done updating colvar "fitting_group1".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( 65.8822 , 6.58822 , 13.1764 )
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( -5.1833 , -0.556583 , -1.50862 )
+colvars:   ( -4.44468 , -0.477269 , -1.29364 )
+colvars:   ( -4.44468 , -0.477269 , -1.29364 )
+colvars:   ( -5.92044 , -0.635737 , -1.72317 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.937369 , 0.206157 , 0.646941 )
+colvars:   ( 0.812191 , 0.280383 , 0.672161 )
+colvars:   ( 0.795216 , 0.27319 , 0.652825 )
+colvars:   ( 0.69527 , 0.280983 , 0.605092 )
+colvars:   ( 0.682821 , 0.211007 , 0.505598 )
+colvars:   ( 0.604839 , 0.361999 , 0.659432 )
+colvars:   ( 0.492784 , 0.376503 , 0.61352 )
+colvars:   ( 0.412625 , 0.478565 , 0.701573 )
+colvars:   ( 0.407195 , 0.32964 , 0.502054 )
+colvars:   ( 0.370905 , 0.285851 , 0.423253 )
+colvars:   ( 0.376299 , 0.33525 , 0.49152 )
+colvars:   ( 0.301644 , 0.290176 , 0.388756 )
+colvars:   ( 0.273067 , 0.320728 , 0.412456 )
+colvars:   ( 0.36696 , 0.187481 , 0.291256 )
+colvars:   ( 0.305554 , 0.141867 , 0.19547 )
+colvars:   ( 0.495405 , 0.148749 , 0.314732 )
+colvars:   ( 0.571303 , 0.0528337 , 0.232312 )
+colvars:   ( 0.706806 , 0.031009 , 0.282179 )
+colvars:   ( 0.580509 , 0.0193019 , 0.193441 )
+colvars:   ( 0.564018 , -0.0490979 , 0.0936797 )
+colvars:   ( 0.602589 , 0.0696201 , 0.272604 )
+colvars:   ( 0.601233 , 0.0525344 , 0.249288 )
+colvars:   ( 0.639666 , 0.120544 , 0.361271 )
+colvars:   ( 0.471192 , 0.0570108 , 0.179716 )
+colvars:   ( 0.464149 , -0.00182034 , 0.0980557 )
+colvars:   ( 0.364447 , 0.125858 , 0.208543 )
+colvars:   ( 0.234179 , 0.134668 , 0.144552 )
+colvars:   ( 0.138384 , 0.224675 , 0.207634 )
+colvars:   ( 0.204488 , 0.0571917 , 0.0251625 )
+colvars:   ( 0.153036 , 0.0190555 , -0.0549852 )
+colvars:   ( 0.239397 , 0.0304802 , 0.0102023 )
+colvars:   ( 0.224549 , -0.0456687 , -0.0988228 )
+colvars:   ( 0.261214 , -0.049014 , -0.0819538 )
+colvars:   ( 0.303362 , -0.135908 , -0.172068 )
+colvars:   ( 0.257321 , -0.191804 , -0.272491 )
+colvars:   ( 0.42397 , -0.15153 , -0.122667 )
+colvars:   ( 0.505112 , -0.230782 , -0.180071 )
+colvars:   ( 0.642414 , -0.233293 , -0.103694 )
+colvars:   ( 0.455881 , -0.235683 , -0.215108 )
+colvars:   ( 0.461703 , -0.307226 , -0.306062 )
+colvars:   ( 0.405049 , -0.158793 , -0.143225 )
+colvars:   ( 0.348538 , -0.152413 , -0.167611 )
+colvars:   ( 0.331431 , -0.0614071 , -0.0575418 )
+colvars:   ( 0.219503 , -0.161853 , -0.254948 )
+colvars:   ( 0.194098 , -0.206098 , -0.328034 )
+colvars:   ( 0.00849678 , -0.210114 , -0.44105 )
+colvars:   ( -0.0866731 , -0.228968 , -0.521146 )
+colvars:   ( 0.113348 , -0.262344 , -0.449064 )
+colvars:   ( 0.133738 , -0.119242 , -0.248541 )
+colvars:   ( 0.00885107 , -0.12403 , -0.327337 )
+colvars:   ( -0.0843512 , -0.0393653 , -0.269794 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( 5.1833 , 0.556583 , 1.50862 )
+colvars:   ( 4.44468 , 0.477269 , 1.29364 )
+colvars:   ( 4.44468 , 0.477269 , 1.29364 )
+colvars:   ( 5.92044 , 0.635737 , 1.72317 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( -0.64722 , -0.0854819 , -0.385978 )
+colvars:   ( -0.582287 , -0.172448 , -0.3532 )
+colvars:   ( -0.529568 , -0.149296 , -0.291765 )
+colvars:   ( -0.5416 , -0.201288 , -0.323134 )
+colvars:   ( -0.531479 , -0.139334 , -0.289981 )
+colvars:   ( -0.516053 , -0.298051 , -0.333467 )
+colvars:   ( -0.482216 , -0.340407 , -0.315285 )
+colvars:   ( -0.459832 , -0.453265 , -0.334766 )
+colvars:   ( -0.416068 , -0.303151 , -0.235153 )
+colvars:   ( -0.411539 , -0.276501 , -0.220717 )
+colvars:   ( -0.363969 , -0.297218 , -0.180735 )
+colvars:   ( -0.300408 , -0.258367 , -0.102605 )
+colvars:   ( -0.249022 , -0.274069 , -0.056936 )
+colvars:   ( -0.32057 , -0.149849 , -0.0825079 )
+colvars:   ( -0.287886 , -0.119007 , -0.0382971 )
+colvars:   ( -0.377274 , -0.0895675 , -0.11695 )
+colvars:   ( -0.404977 , 0.0137486 , -0.106344 )
+colvars:   ( -0.457217 , 0.0637466 , -0.140131 )
+colvars:   ( -0.444789 , 0.0295703 , -0.140368 )
+colvars:   ( -0.432845 , 0.0893255 , -0.106205 )
+colvars:   ( -0.491392 , -0.0272806 , -0.208189 )
+colvars:   ( -0.527786 , -0.0287939 , -0.245226 )
+colvars:   ( -0.580454 , -0.0976259 , -0.323574 )
+colvars:   ( -0.473572 , -0.0602761 , -0.202583 )
+colvars:   ( -0.480882 , -0.0138754 , -0.192677 )
+colvars:   ( -0.415985 , -0.138398 , -0.173882 )
+colvars:   ( -0.355946 , -0.171241 , -0.125907 )
+colvars:   ( -0.303275 , -0.266069 , -0.108338 )
+colvars:   ( -0.312482 , -0.0945964 , -0.053882 )
+colvars:   ( -0.298875 , -0.0749649 , -0.0329531 )
+colvars:   ( -0.291161 , -0.0474238 , -0.0149939 )
+colvars:   ( -0.253768 , 0.0312272 , 0.0516926 )
+colvars:   ( -0.230918 , 0.0589448 , 0.0848873 )
+colvars:   ( -0.299812 , 0.122472 , 0.0394347 )
+colvars:   ( -0.271919 , 0.166448 , 0.0837218 )
+colvars:   ( -0.372336 , 0.151992 , -0.0222881 )
+colvars:   ( -0.423408 , 0.232125 , -0.0437123 )
+colvars:   ( -0.497728 , 0.255785 , -0.10941 )
+colvars:   ( -0.436042 , 0.211321 , -0.064101 )
+colvars:   ( -0.440757 , 0.275319 , -0.0450575 )
+colvars:   ( -0.441211 , 0.120281 , -0.103093 )
+colvars:   ( -0.449167 , 0.0886095 , -0.122829 )
+colvars:   ( -0.472122 , -0.00954615 , -0.182289 )
+colvars:   ( -0.379465 , 0.0768315 , -0.0573463 )
+colvars:   ( -0.383157 , 0.104549 , -0.0507523 )
+colvars:   ( -0.210428 , 0.111357 , 0.124889 )
+colvars:   ( -0.158775 , 0.113382 , 0.177408 )
+colvars:   ( -0.237792 , 0.187372 , 0.125695 )
+colvars:   ( -0.313863 , 0.034002 , -0.00750483 )
+colvars:   ( -0.244098 , 0.0197518 , 0.0571226 )
+colvars:   ( -0.1877 , -0.0676254 , 0.0811942 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 23.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: colvarmodule::end_of_step(), step = 23.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "group1".
+colvars:   End of step for colvar "group2".
+colvars:   End of step for colvar "fitting_group1".
+colvars: ----------------------------------------------------------------------
+colvars: Step 23, atoms_new_colvar_forces = { ( -4.89314969389035e+00 , -4.35907137065574e-01 , -1.24765646733718e+00 ), ( -4.21477401221486e+00 , -3.69333721068355e-01 , -9.74679364978744e-01 ), ( -4.29100768593370e+00 , -3.97574682406545e-01 , -1.01168245402456e+00 ), ( -5.76909754228417e+00 , -5.64064012876958e-01 , -1.50754931217094e+00 ), (  2.65647982056842e-01 ,  1.23894479901734e-01 ,  3.61059540383409e-01 ), (  5.27208481710348e+00 ,  6.20530406439631e-01 ,  1.83458495674507e+00 ), (  4.45524528716730e+00 ,  5.13364888628985e-01 ,  1.59187595082763e+00 ), ( -4.72066769307715e-02 ,  2.53003561132784e-02 ,  3.66807496622965e-01 ), (  4.43580435738879e+00 ,  5.03758669118885e-01 ,  1.56054100287330e+00 ), (  5.87980588495882e+00 ,  6.45086157379882e-01 ,  1.92570262804706e+00 ), (  1.23300936446108e-02 ,  3.80322097438575e-02 ,  3.10784463856866e-01 ), (  1.23516685310776e-03 ,  3.18088674650605e-02 ,  2.86151774428636e-01 ), (  2.40446317099675e-02 ,  4.66592456226977e-02 ,  3.55520449396829e-01 ), (  4.63907693763088e-02 ,  3.76321269229097e-02 ,  2.08747794627587e-01 ), (  1.76676424568742e-02 ,  2.28597506509051e-02 ,  1.57172642590895e-01 ), (  1.18130225018854e-01 ,  5.91810339714630e-02 ,  1.97781322269948e-01 ), (  1.66325716747012e-01 ,  6.65822400602615e-02 ,  1.25968044082477e-01 ), (  2.49589011677952e-01 ,  9.47555887836199e-02 ,  1.42048514184550e-01 ), (  1.35720495711020e-01 ,  4.88722394536000e-02 ,  5.30734688426321e-02 ), (  1.31172548010176e-01 ,  4.02276207050443e-02 , -1.25251264924779e-02 ), (  1.11196622837668e-01 ,  4.23394699460265e-02 ,  6.44152907848379e-02 ), (  7.34467643592223e-02 ,  2.37404968034808e-02 ,  4.06286851783905e-03 ), (  5.92122318410697e-02 ,  2.29185708403596e-02 ,  3.76966007488264e-02 ), ( -2.37975725320438e-03 , -3.26535363717052e-03 , -2.28668074312608e-02 ), ( -1.67332878195299e-02 , -1.56957741515205e-02 , -9.46212012221707e-02 ), ( -5.15370806614827e-02 , -1.25400226966476e-02 ,  3.46611814337565e-02 ), ( -1.21767390465137e-01 , -3.65727788305644e-02 ,  1.86448501550935e-02 ), ( -1.64890487711056e-01 , -4.13948489082473e-02 ,  9.92964181665753e-02 ), ( -1.07994115777278e-01 , -3.74046514749819e-02 , -2.87194668954239e-02 ), ( -1.45839060119007e-01 , -5.59093326149074e-02 , -8.79383847404050e-02 ), ( -5.17640665749411e-02 , -1.69436044010904e-02 , -4.79158573032616e-03 ), ( -2.92187372042236e-02 , -1.44415415137458e-02 , -4.71301677964168e-02 ), (  3.02959845424302e-02 ,  9.93076877737005e-03 ,  2.93348973091517e-03 ), (  3.55093488455888e-03 , -1.34357795361606e-02 , -1.32632812986454e-01 ), ( -1.45978076103804e-02 , -2.53552203687047e-02 , -1.88769723481286e-01 ), (  5.16333866955254e-02 ,  4.61201424862168e-04 , -1.44955071525014e-01 ), (  8.17039952653785e-02 ,  1.34373147957856e-03 , -2.23783221111909e-01 ), (  1.44686235761542e-01 ,  2.24916926317148e-02 , -2.13104193749752e-01 ), (  1.98386555000443e-02 , -2.43627951147422e-02 , -2.79208778152793e-01 ), (  2.09461059634538e-02 , -3.19067697320235e-02 , -3.51119555670142e-01 ), ( -3.61611505030088e-02 , -3.85124983394166e-02 , -2.46317122521031e-01 ), ( -1.00629349898272e-01 , -6.38036286111886e-02 , -2.90440187066860e-01 ), ( -1.40691133450162e-01 , -7.09532054445123e-02 , -2.39831253054555e-01 ), ( -1.59962208142437e-01 , -8.50211287502061e-02 , -3.12294725781383e-01 ), ( -1.89058332749189e-01 , -1.01549489241001e-01 , -3.78786145436480e-01 ), ( -2.01931398764172e-01 , -9.87566631838512e-02 , -3.16161649965062e-01 ), ( -2.45447988208696e-01 , -1.15585984090497e-01 , -3.43737194989054e-01 ), ( -1.24443831071177e-01 , -7.49719303565766e-02 , -3.23368729472479e-01 ), ( -1.80124949712414e-01 , -8.52402792912854e-02 , -2.56045733255299e-01 ), ( -2.35246572579257e-01 , -1.04278288000303e-01 , -2.70214333657193e-01 ), ( -2.72051230003134e-01 , -1.06990691158431e-01 , -1.88599978621055e-01 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 23, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 23, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: getnumatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: Executing script function "cv_getnumatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: getnumactiveatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: Executing script function "cv_getnumactiveatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: getnumactiveatomgroups
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: Executing script function "cv_getnumactiveatomgroups"
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 24
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 24, atoms_ids[size = 51] = { 0, 3, 9, 10, 5, 11, 13, 15, 19, 20, 21, 23, 25, 29, 30, 31, 33, 35, 39, 40, 41, 43, 45, 49, 50, 51, 53, 55, 59, 60, 61, 63, 65, 69, 70, 71, 73, 75, 79, 80, 81, 83, 85, 89, 90, 91, 92, 93, 96, 98, 100 }
+colvars: Step 24, atoms_refcount[size = 51] = { 5, 5, 5, 5, 3, 5, 5, 3, 5, 5, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3 }
+colvars: Step 24, atoms_masses[size = 51] = { 14.007, 12.011, 12.011, 15.999, 12.011, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011, 12.011 }
+colvars: Step 24, atoms_charges[size = 51] = { -0.62, -0.1, 0.51, -0.51, -0.27, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, 0.07, -0.27 }
+colvars: Step 24, atoms_positions[size = 51] = { (  8.26793750846419e+00 ,  4.08406812473590e-02 , -7.43462045888475e-01 ), (  6.88394214522358e+00 , -5.60210594905619e-01 , -5.49100381449560e-01 ), (  6.15979967199652e+00 , -3.91633584332336e-01 ,  7.61922732277114e-01 ), (  4.92352419920527e+00 , -1.51500136643612e-01 ,  7.31407621564915e-01 ), (  7.03126813606480e+00 , -2.05847485579762e+00 , -9.14970306289443e-01 ), (  6.83758204400626e+00 , -2.69923112253956e-01 ,  1.93780993781114e+00 ), (  6.15128055840055e+00 , -1.89322426418475e-01 ,  3.17349937996150e+00 ), (  7.09828140808973e+00 , -3.49387967535437e-01 ,  4.34546489528286e+00 ), (  5.33955946282306e+00 ,  1.08150589697671e+00 ,  3.36436835730329e+00 ), (  4.16950609305666e+00 ,  1.01623881644646e+00 ,  3.72513725791437e+00 ), (  5.83708577362795e+00 ,  2.25805562238920e+00 ,  2.98267974249273e+00 ), (  5.21773856017340e+00 ,  3.57161922298348e+00 ,  2.91648092208761e+00 ), (  6.31853699913758e+00 ,  4.49563391089305e+00 ,  2.32683719497759e+00 ), (  3.86542883065045e+00 ,  3.68004921258471e+00 ,  2.04195217412088e+00 ), (  2.79235867300471e+00 ,  4.16850146661707e+00 ,  2.46662324468102e+00 ), (  3.93901678661429e+00 ,  3.22713308244348e+00 ,  7.30934829859977e-01 ), (  2.70074991752688e+00 ,  3.01477796821894e+00 , -9.26397229315416e-02 ), (  3.08032379131617e+00 ,  2.68056690895662e+00 , -1.52252992080645e+00 ), (  1.58047066505810e+00 ,  2.17006440922225e+00 ,  4.27998664327955e-01 ), (  3.76967736525154e-01 ,  2.60711789557844e+00 ,  4.92778015884306e-01 ), (  2.07258571616031e+00 ,  1.12654210139324e+00 ,  1.05134192945661e+00 ), (  1.17056965170568e+00 ,  1.16846335574401e-01 ,  1.70099692768423e+00 ), (  2.05876861292423e+00 , -1.09329159651842e+00 ,  2.02324596919490e+00 ), (  5.69776935670213e-01 ,  6.17172001264618e-01 ,  2.96095152671806e+00 ), ( -5.86240810892193e-01 ,  3.51655835381281e-01 ,  3.16311391312009e+00 ), (  1.30244214709959e+00 ,  1.35290545677039e+00 ,  3.74694619494776e+00 ), (  8.40806889312496e-01 ,  1.98370498943023e+00 ,  5.02675267008423e+00 ), (  2.10672782636876e+00 ,  2.72269083586604e+00 ,  5.70697757475891e+00 ), ( -3.43581917981181e-01 ,  2.91048819849154e+00 ,  4.97014961072114e+00 ), ( -1.12395824489167e+00 ,  3.06579184791982e+00 ,  5.87888757790117e+00 ), ( -5.30970941621663e-01 ,  3.51482581213725e+00 ,  3.82943937819702e+00 ), ( -1.51011506620662e+00 ,  4.51943360596667e+00 ,  3.41840963676036e+00 ), ( -7.04729435523050e-01 ,  5.42139775431779e+00 ,  2.46955331052980e+00 ), ( -2.74711525410010e+00 ,  3.92044849944355e+00 ,  2.86440245108706e+00 ), ( -3.81315857722728e+00 ,  4.53201123870925e+00 ,  2.81253836569199e+00 ), ( -2.65053563595890e+00 ,  2.65589915977239e+00 ,  2.37517162843526e+00 ), ( -3.78436308048801e+00 ,  1.80875030731400e+00 ,  2.00126773291067e+00 ), ( -3.37318244314476e+00 ,  8.80925739265677e-01 ,  8.48890367251137e-01 ), ( -4.29365096406740e+00 ,  1.06598119459501e+00 ,  3.21152967601072e+00 ), ( -5.49323932631666e+00 ,  7.90224912843538e-01 ,  3.33236985776319e+00 ), ( -3.36483009077098e+00 ,  7.08962306720196e-01 ,  4.20288051489971e+00 ), ( -3.68104475168581e+00 ,  6.77352039955146e-02 ,  5.44944272745980e+00 ), ( -2.39228872483380e+00 , -3.24629174087243e-01 ,  6.15756470761386e+00 ), ( -4.46264273224480e+00 ,  9.51772161204549e-01 ,  6.42996170595173e+00 ), ( -5.36509137781691e+00 ,  5.90958189414682e-01 ,  7.21777131508051e+00 ), ( -6.26912352257721e+00 ,  3.62484190850191e+00 ,  6.74752042761964e+00 ), ( -6.97441870236570e+00 ,  4.29566443046527e+00 ,  7.49091504085849e+00 ), ( -6.70727158666970e+00 ,  3.16858712993869e+00 ,  5.50784391680945e+00 ), ( -4.11917776391675e+00 ,  2.24484839689618e+00 ,  6.39160224714446e+00 ), ( -4.80813146866083e+00 ,  3.23977411463558e+00 ,  7.25597976490504e+00 ), ( -4.06701458125265e+00 ,  4.55353074713024e+00 ,  7.27349002869644e+00 ) }
+colvars: Step 24, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 24, atom_groups_ids[size = 0] = 
+colvars: Step 24, atom_groups_refcount[size = 0] = 
+colvars: Step 24, atom_groups_masses[size = 0] = 
+colvars: Step 24, atom_groups_charges[size = 0] = 
+colvars: Step 24, atom_groups_coms[size = 0] = 
+colvars: Step 24, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 24, volmaps_ids[size = 0] = 
+colvars: Step 24, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 24
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   [2/4]: calc_colvars_items_smp(), first = 3, last = 3, cv = fitting_group1, cvc = 0
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   [3/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = group2, cvc = 0
+colvars:   [1/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = group1, cvc = 0
+colvars:   Calculating colvar "group2", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar "group1", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar "fitting_group1", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar components.
+colvars:     Colvar component no. 1 within colvar "group2" has value (  6.83758204400626e+00 , -2.69923112253956e-01 ,  1.93780993781114e+00 ,  6.15128055840055e+00 , -1.89322426418475e-01 ,  3.17349937996150e+00 ,  5.33955946282306e+00 ,  1.08150589697671e+00 ,  3.36436835730329e+00 ,  4.16950609305666e+00 ,  1.01623881644646e+00 ,  3.72513725791437e+00 ).
+colvars:   Calculating gradients of colvar "group2".
+colvars:     Colvar component no. 1 within colvar "group1" has value (  8.26793750846419e+00 ,  4.08406812473590e-02 , -7.43462045888475e-01 ,  6.88394214522358e+00 , -5.60210594905619e-01 , -5.49100381449560e-01 ,  6.15979967199652e+00 , -3.91633584332336e-01 ,  7.61922732277114e-01 ,  4.92352419920527e+00 , -1.51500136643612e-01 ,  7.31407621564915e-01 ).
+colvars:   Calculating gradients of colvar "group1".
+colvars:     Done calculating gradients of colvar "group2".
+colvars:     Done calculating gradients of colvar "group1".
+colvars:   Done calculating colvar "group1".
+colvars:   Done calculating colvar "group2".
+colvars:     Colvar component no. 1 within colvar "one" has value ( -2.99159391330660e-01 , -4.75166803868142e-03 ,  9.54191322654696e-01 ).
+colvars:   Calculating gradients of colvar "one".
+colvars:     Calculating fit gradients.
+colvars:     Colvar component no. 1 within colvar "fitting_group1" has value (  8.26793750846419e+00 ,  4.08406812473590e-02 , -7.43462045888475e-01 ,  6.88394214522358e+00 , -5.60210594905619e-01 , -5.49100381449560e-01 ,  7.03126813606480e+00 , -2.05847485579762e+00 , -9.14970306289443e-01 ,  6.15979967199652e+00 , -3.91633584332336e-01 ,  7.61922732277114e-01 ,  4.92352419920527e+00 , -1.51500136643612e-01 ,  7.31407621564915e-01 ,  6.83758204400626e+00 , -2.69923112253956e-01 ,  1.93780993781114e+00 ,  6.15128055840055e+00 , -1.89322426418475e-01 ,  3.17349937996150e+00 ,  7.09828140808973e+00 , -3.49387967535437e-01 ,  4.34546489528286e+00 ,  5.33955946282306e+00 ,  1.08150589697671e+00 ,  3.36436835730329e+00 ,  4.16950609305666e+00 ,  1.01623881644646e+00 ,  3.72513725791437e+00 ,  5.83708577362795e+00 ,  2.25805562238920e+00 ,  2.98267974249273e+00 ,  5.21773856017340e+00 ,  3.57161922298348e+00 ,  2.91648092208761e+00 ,  6.31853699913758e+00 ,  4.49563391089305e+00 ,  2.32683719497759e+00 ,  3.86542883065045e+00 ,  3.68004921258471e+00 ,  2.04195217412088e+00 ,  2.79235867300471e+00 ,  4.16850146661707e+00 ,  2.46662324468102e+00 ,  3.93901678661429e+00 ,  3.22713308244348e+00 ,  7.30934829859977e-01 ,  2.70074991752688e+00 ,  3.01477796821894e+00 , -9.26397229315416e-02 ,  3.08032379131617e+00 ,  2.68056690895662e+00 , -1.52252992080645e+00 ,  1.58047066505810e+00 ,  2.17006440922225e+00 ,  4.27998664327955e-01 ,  3.76967736525154e-01 ,  2.60711789557844e+00 ,  4.92778015884306e-01 ,  2.07258571616031e+00 ,  1.12654210139324e+00 ,  1.05134192945661e+00 ,  1.17056965170568e+00 ,  1.16846335574401e-01 ,  1.70099692768423e+00 ,  2.05876861292423e+00 , -1.09329159651842e+00 ,  2.02324596919490e+00 ,  5.69776935670213e-01 ,  6.17172001264618e-01 ,  2.96095152671806e+00 , -5.86240810892193e-01 ,  3.51655835381281e-01 ,  3.16311391312009e+00 ,  1.30244214709959e+00 ,  1.35290545677039e+00 ,  3.74694619494776e+00 ,  8.40806889312496e-01 ,  1.98370498943023e+00 ,  5.02675267008423e+00 ,  2.10672782636876e+00 ,  2.72269083586604e+00 ,  5.70697757475891e+00 , -3.43581917981181e-01 ,  2.91048819849154e+00 ,  4.97014961072114e+00 , -1.12395824489167e+00 ,  3.06579184791982e+00 ,  5.87888757790117e+00 , -5.30970941621663e-01 ,  3.51482581213725e+00 ,  3.82943937819702e+00 , -1.51011506620662e+00 ,  4.51943360596667e+00 ,  3.41840963676036e+00 , -7.04729435523050e-01 ,  5.42139775431779e+00 ,  2.46955331052980e+00 , -2.74711525410010e+00 ,  3.92044849944355e+00 ,  2.86440245108706e+00 , -3.81315857722728e+00 ,  4.53201123870925e+00 ,  2.81253836569199e+00 , -2.65053563595890e+00 ,  2.65589915977239e+00 ,  2.37517162843526e+00 , -3.78436308048801e+00 ,  1.80875030731400e+00 ,  2.00126773291067e+00 , -3.37318244314476e+00 ,  8.80925739265677e-01 ,  8.48890367251137e-01 , -4.29365096406740e+00 ,  1.06598119459501e+00 ,  3.21152967601072e+00 , -5.49323932631666e+00 ,  7.90224912843538e-01 ,  3.33236985776319e+00 , -3.36483009077098e+00 ,  7.08962306720196e-01 ,  4.20288051489971e+00 , -3.68104475168581e+00 ,  6.77352039955146e-02 ,  5.44944272745980e+00 , -2.39228872483380e+00 , -3.24629174087243e-01 ,  6.15756470761386e+00 , -4.46264273224480e+00 ,  9.51772161204549e-01 ,  6.42996170595173e+00 , -5.36509137781691e+00 ,  5.90958189414682e-01 ,  7.21777131508051e+00 , -6.26912352257721e+00 ,  3.62484190850191e+00 ,  6.74752042761964e+00 , -6.97441870236570e+00 ,  4.29566443046527e+00 ,  7.49091504085849e+00 , -6.70727158666970e+00 ,  3.16858712993869e+00 ,  5.50784391680945e+00 , -4.11917776391675e+00 ,  2.24484839689618e+00 ,  6.39160224714446e+00 , -4.80813146866083e+00 ,  3.23977411463558e+00 ,  7.25597976490504e+00 , -4.06701458125265e+00 ,  4.55353074713024e+00 ,  7.27349002869644e+00 ).
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:   Calculating gradients of colvar "fitting_group1".
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating gradients of colvar "fitting_group1".
+colvars:   Done calculating colvar "fitting_group1".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Calculating fit gradients.
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value ( -2.99159391330660e-01 , -4.75166803868142e-03 ,  9.54191322654696e-01 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "group1"'s properties.
+colvars:   Colvar "group1" has value (  8.26793750846419e+00 ,  4.08406812473590e-02 , -7.43462045888475e-01 ,  6.88394214522358e+00 , -5.60210594905619e-01 , -5.49100381449560e-01 ,  6.15979967199652e+00 , -3.91633584332336e-01 ,  7.61922732277114e-01 ,  4.92352419920527e+00 , -1.51500136643612e-01 ,  7.31407621564915e-01 ).
+colvars:   Done calculating colvar "group1"'s properties.
+colvars:   Calculating colvar "group2"'s properties.
+colvars:   Colvar "group2" has value (  6.83758204400626e+00 , -2.69923112253956e-01 ,  1.93780993781114e+00 ,  6.15128055840055e+00 , -1.89322426418475e-01 ,  3.17349937996150e+00 ,  5.33955946282306e+00 ,  1.08150589697671e+00 ,  3.36436835730329e+00 ,  4.16950609305666e+00 ,  1.01623881644646e+00 ,  3.72513725791437e+00 ).
+colvars:   Done calculating colvar "group2"'s properties.
+colvars:   Calculating colvar "fitting_group1"'s properties.
+colvars:   Colvar "fitting_group1" has value (  8.26793750846419e+00 ,  4.08406812473590e-02 , -7.43462045888475e-01 ,  6.88394214522358e+00 , -5.60210594905619e-01 , -5.49100381449560e-01 ,  7.03126813606480e+00 , -2.05847485579762e+00 , -9.14970306289443e-01 ,  6.15979967199652e+00 , -3.91633584332336e-01 ,  7.61922732277114e-01 ,  4.92352419920527e+00 , -1.51500136643612e-01 ,  7.31407621564915e-01 ,  6.83758204400626e+00 , -2.69923112253956e-01 ,  1.93780993781114e+00 ,  6.15128055840055e+00 , -1.89322426418475e-01 ,  3.17349937996150e+00 ,  7.09828140808973e+00 , -3.49387967535437e-01 ,  4.34546489528286e+00 ,  5.33955946282306e+00 ,  1.08150589697671e+00 ,  3.36436835730329e+00 ,  4.16950609305666e+00 ,  1.01623881644646e+00 ,  3.72513725791437e+00 ,  5.83708577362795e+00 ,  2.25805562238920e+00 ,  2.98267974249273e+00 ,  5.21773856017340e+00 ,  3.57161922298348e+00 ,  2.91648092208761e+00 ,  6.31853699913758e+00 ,  4.49563391089305e+00 ,  2.32683719497759e+00 ,  3.86542883065045e+00 ,  3.68004921258471e+00 ,  2.04195217412088e+00 ,  2.79235867300471e+00 ,  4.16850146661707e+00 ,  2.46662324468102e+00 ,  3.93901678661429e+00 ,  3.22713308244348e+00 ,  7.30934829859977e-01 ,  2.70074991752688e+00 ,  3.01477796821894e+00 , -9.26397229315416e-02 ,  3.08032379131617e+00 ,  2.68056690895662e+00 , -1.52252992080645e+00 ,  1.58047066505810e+00 ,  2.17006440922225e+00 ,  4.27998664327955e-01 ,  3.76967736525154e-01 ,  2.60711789557844e+00 ,  4.92778015884306e-01 ,  2.07258571616031e+00 ,  1.12654210139324e+00 ,  1.05134192945661e+00 ,  1.17056965170568e+00 ,  1.16846335574401e-01 ,  1.70099692768423e+00 ,  2.05876861292423e+00 , -1.09329159651842e+00 ,  2.02324596919490e+00 ,  5.69776935670213e-01 ,  6.17172001264618e-01 ,  2.96095152671806e+00 , -5.86240810892193e-01 ,  3.51655835381281e-01 ,  3.16311391312009e+00 ,  1.30244214709959e+00 ,  1.35290545677039e+00 ,  3.74694619494776e+00 ,  8.40806889312496e-01 ,  1.98370498943023e+00 ,  5.02675267008423e+00 ,  2.10672782636876e+00 ,  2.72269083586604e+00 ,  5.70697757475891e+00 , -3.43581917981181e-01 ,  2.91048819849154e+00 ,  4.97014961072114e+00 , -1.12395824489167e+00 ,  3.06579184791982e+00 ,  5.87888757790117e+00 , -5.30970941621663e-01 ,  3.51482581213725e+00 ,  3.82943937819702e+00 , -1.51011506620662e+00 ,  4.51943360596667e+00 ,  3.41840963676036e+00 , -7.04729435523050e-01 ,  5.42139775431779e+00 ,  2.46955331052980e+00 , -2.74711525410010e+00 ,  3.92044849944355e+00 ,  2.86440245108706e+00 , -3.81315857722728e+00 ,  4.53201123870925e+00 ,  2.81253836569199e+00 , -2.65053563595890e+00 ,  2.65589915977239e+00 ,  2.37517162843526e+00 , -3.78436308048801e+00 ,  1.80875030731400e+00 ,  2.00126773291067e+00 , -3.37318244314476e+00 ,  8.80925739265677e-01 ,  8.48890367251137e-01 , -4.29365096406740e+00 ,  1.06598119459501e+00 ,  3.21152967601072e+00 , -5.49323932631666e+00 ,  7.90224912843538e-01 ,  3.33236985776319e+00 , -3.36483009077098e+00 ,  7.08962306720196e-01 ,  4.20288051489971e+00 , -3.68104475168581e+00 ,  6.77352039955146e-02 ,  5.44944272745980e+00 , -2.39228872483380e+00 , -3.24629174087243e-01 ,  6.15756470761386e+00 , -4.46264273224480e+00 ,  9.51772161204549e-01 ,  6.42996170595173e+00 , -5.36509137781691e+00 ,  5.90958189414682e-01 ,  7.21777131508051e+00 , -6.26912352257721e+00 ,  3.62484190850191e+00 ,  6.74752042761964e+00 , -6.97441870236570e+00 ,  4.29566443046527e+00 ,  7.49091504085849e+00 , -6.70727158666970e+00 ,  3.16858712993869e+00 ,  5.50784391680945e+00 , -4.11917776391675e+00 ,  2.24484839689618e+00 ,  6.39160224714446e+00 , -4.80813146866083e+00 ,  3.23977411463558e+00 ,  7.25597976490504e+00 , -4.06701458125265e+00 ,  4.55353074713024e+00 ,  7.27349002869644e+00 ).
+colvars:   Done calculating colvar "fitting_group1"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( 65.8422 , 6.58422 , 13.1684 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( 65.8422 , 6.58422 , 13.1684 ) to colvar "one".
+colvars: Adding total bias energy: 56.2581
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "group1".
+colvars:   Done updating colvar "group1".
+colvars:   Updating colvar "group2".
+colvars:   Done updating colvar "group2".
+colvars:   Updating colvar "fitting_group1".
+colvars:   Done updating colvar "fitting_group1".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( 65.8422 , 6.58422 , 13.1684 )
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( -5.18611 , -0.555666 , -1.50491 )
+colvars:   ( -4.44708 , -0.476484 , -1.29046 )
+colvars:   ( -4.44708 , -0.476484 , -1.29046 )
+colvars:   ( -5.92364 , -0.63469 , -1.71893 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.936944 , 0.206277 , 0.645931 )
+colvars:   ( 0.811894 , 0.280466 , 0.671058 )
+colvars:   ( 0.794877 , 0.273275 , 0.651723 )
+colvars:   ( 0.695127 , 0.281024 , 0.604071 )
+colvars:   ( 0.682692 , 0.211041 , 0.504743 )
+colvars:   ( 0.604817 , 0.36201 , 0.658293 )
+colvars:   ( 0.492915 , 0.376474 , 0.612431 )
+colvars:   ( 0.412861 , 0.47851 , 0.70031 )
+colvars:   ( 0.407391 , 0.329585 , 0.501112 )
+colvars:   ( 0.371164 , 0.28578 , 0.422442 )
+colvars:   ( 0.376477 , 0.335192 , 0.490564 )
+colvars:   ( 0.30187 , 0.290096 , 0.387936 )
+colvars:   ( 0.273271 , 0.320647 , 0.411562 )
+colvars:   ( 0.367106 , 0.187421 , 0.290623 )
+colvars:   ( 0.305768 , 0.141784 , 0.194979 )
+colvars:   ( 0.495401 , 0.14873 , 0.314103 )
+colvars:   ( 0.571209 , 0.0528377 , 0.23185 )
+colvars:   ( 0.706543 , 0.0310594 , 0.281673 )
+colvars:   ( 0.580458 , 0.0193011 , 0.193071 )
+colvars:   ( 0.563984 , -0.0491063 , 0.0934744 )
+colvars:   ( 0.602559 , 0.0696222 , 0.272124 )
+colvars:   ( 0.601258 , 0.0525286 , 0.24887 )
+colvars:   ( 0.639691 , 0.120548 , 0.360691 )
+colvars:   ( 0.471375 , 0.0569605 , 0.179376 )
+colvars:   ( 0.46436 , -0.0018774 , 0.0978609 )
+colvars:   ( 0.364737 , 0.125777 , 0.208109 )
+colvars:   ( 0.234617 , 0.134543 , 0.144183 )
+colvars:   ( 0.138914 , 0.224523 , 0.207115 )
+colvars:   ( 0.204925 , 0.0570589 , 0.0249731 )
+colvars:   ( 0.153549 , 0.018902 , -0.0550477 )
+colvars:   ( 0.239743 , 0.0303647 , 0.01003 )
+colvars:   ( 0.224876 , -0.0457868 , -0.0988281 )
+colvars:   ( 0.261443 , -0.0491127 , -0.0819981 )
+colvars:   ( 0.303619 , -0.136006 , -0.171911 )
+colvars:   ( 0.257626 , -0.191917 , -0.272181 )
+colvars:   ( 0.424112 , -0.151591 , -0.122543 )
+colvars:   ( 0.505186 , -0.230821 , -0.17981 )
+colvars:   ( 0.642346 , -0.233288 , -0.103511 )
+colvars:   ( 0.456062 , -0.235746 , -0.214784 )
+colvars:   ( 0.461885 , -0.307289 , -0.305576 )
+colvars:   ( 0.405323 , -0.158874 , -0.143027 )
+colvars:   ( 0.348924 , -0.152519 , -0.167372 )
+colvars:   ( 0.331873 , -0.0615207 , -0.0574831 )
+colvars:   ( 0.220024 , -0.162001 , -0.25461 )
+colvars:   ( 0.194674 , -0.206259 , -0.327568 )
+colvars:   ( 0.0091648 , -0.210322 , -0.440505 )
+colvars:   ( -0.0859047 , -0.229207 , -0.520499 )
+colvars:   ( 0.11387 , -0.262515 , -0.448479 )
+colvars:   ( 0.134318 , -0.119413 , -0.248259 )
+colvars:   ( 0.009559 , -0.12424 , -0.32697 )
+colvars:   ( -0.0835612 , -0.0396007 , -0.269569 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( 5.18611 , 0.555666 , 1.50491 )
+colvars:   ( 4.44708 , 0.476484 , 1.29046 )
+colvars:   ( 4.44708 , 0.476484 , 1.29046 )
+colvars:   ( 5.92364 , 0.63469 , 1.71893 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( -0.647108 , -0.0855449 , -0.385318 )
+colvars:   ( -0.582214 , -0.172671 , -0.352304 )
+colvars:   ( -0.529273 , -0.149439 , -0.290691 )
+colvars:   ( -0.541668 , -0.20157 , -0.322287 )
+colvars:   ( -0.531534 , -0.139487 , -0.289298 )
+colvars:   ( -0.516259 , -0.298533 , -0.332472 )
+colvars:   ( -0.482583 , -0.340979 , -0.314323 )
+colvars:   ( -0.460322 , -0.454068 , -0.333594 )
+colvars:   ( -0.416351 , -0.303621 , -0.234192 )
+colvars:   ( -0.411909 , -0.276924 , -0.219922 )
+colvars:   ( -0.364075 , -0.297646 , -0.179591 )
+colvars:   ( -0.300412 , -0.25869 , -0.101447 )
+colvars:   ( -0.248844 , -0.274394 , -0.0555288 )
+colvars:   ( -0.320483 , -0.149951 , -0.081581 )
+colvars:   ( -0.287816 , -0.119039 , -0.037467 )
+colvars:   ( -0.377096 , -0.0895564 , -0.116123 )
+colvars:   ( -0.404716 , 0.0139673 , -0.105741 )
+colvars:   ( -0.456819 , 0.064063 , -0.139549 )
+colvars:   ( -0.444707 , 0.0297942 , -0.14001 )
+colvars:   ( -0.432753 , 0.0896742 , -0.106007 )
+colvars:   ( -0.491484 , -0.0271994 , -0.207859 )
+colvars:   ( -0.528072 , -0.0287426 , -0.245103 )
+colvars:   ( -0.580895 , -0.0977416 , -0.323428 )
+colvars:   ( -0.473968 , -0.0602824 , -0.202466 )
+colvars:   ( -0.481339 , -0.0137954 , -0.19276 )
+colvars:   ( -0.416402 , -0.138548 , -0.17354 )
+colvars:   ( -0.356444 , -0.171446 , -0.125534 )
+colvars:   ( -0.303786 , -0.266452 , -0.107684 )
+colvars:   ( -0.312847 , -0.0946234 , -0.0535798 )
+colvars:   ( -0.299325 , -0.0749557 , -0.0327923 )
+colvars:   ( -0.291311 , -0.0473312 , -0.0146004 )
+colvars:   ( -0.25377 , 0.0315015 , 0.0520206 )
+colvars:   ( -0.230692 , 0.059301 , 0.0853781 )
+colvars:   ( -0.299818 , 0.122917 , 0.0394778 )
+colvars:   ( -0.27192 , 0.16699 , 0.0836499 )
+colvars:   ( -0.372355 , 0.152474 , -0.022368 )
+colvars:   ( -0.42345 , 0.232753 , -0.0440656 )
+colvars:   ( -0.497741 , 0.256442 , -0.109827 )
+colvars:   ( -0.436297 , 0.211885 , -0.0646188 )
+colvars:   ( -0.441021 , 0.27601 , -0.0457727 )
+colvars:   ( -0.441644 , 0.120644 , -0.10353 )
+colvars:   ( -0.449812 , 0.0888893 , -0.123395 )
+colvars:   ( -0.472935 , -0.00948528 , -0.18275 )
+colvars:   ( -0.380137 , 0.0771049 , -0.0578842 )
+colvars:   ( -0.383926 , 0.104869 , -0.0514724 )
+colvars:   ( -0.210861 , 0.111769 , 0.124551 )
+colvars:   ( -0.159227 , 0.11381 , 0.177062 )
+colvars:   ( -0.238052 , 0.187943 , 0.125306 )
+colvars:   ( -0.314452 , 0.0342147 , -0.00781104 )
+colvars:   ( -0.244702 , 0.0199544 , 0.0568652 )
+colvars:   ( -0.18829 , -0.0675819 , 0.0812242 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 24.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: colvarmodule::end_of_step(), step = 24.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "group1".
+colvars:   End of step for colvar "group2".
+colvars:   End of step for colvar "fitting_group1".
+colvars: ----------------------------------------------------------------------
+colvars: Step 24, atoms_new_colvar_forces = { ( -4.89626902453616e+00 , -4.34934047979890e-01 , -1.24429415551852e+00 ), ( -4.21740348009850e+00 , -3.68688958737982e-01 , -9.71704355524009e-01 ), ( -4.29362495193560e+00 , -3.97030214100938e-01 , -1.00867393366114e+00 ), ( -5.77248701097877e+00 , -5.63136126905229e-01 , -1.50348167626380e+00 ), (  2.65604080467865e-01 ,  1.23836488345376e-01 ,  3.61032061404946e-01 ), (  5.27466345113280e+00 ,  6.19143717272684e-01 ,  1.83072879871677e+00 ), (  4.45741547617010e+00 ,  5.11978879374643e-01 ,  1.58856588034739e+00 ), ( -4.74608480652595e-02 ,  2.44429386696295e-02 ,  3.66716235475066e-01 ), (  4.43812333803963e+00 ,  5.02447893550157e-01 ,  1.55737802379602e+00 ), (  5.88289941732060e+00 ,  6.43545901115343e-01 ,  1.92144777727568e+00 ), (  1.24016433386963e-02 ,  3.75456368131752e-02 ,  3.10972373256576e-01 ), (  1.45886759925512e-03 ,  3.14058728257868e-02 ,  2.86488883408213e-01 ), (  2.44262732103448e-02 ,  4.62533087339251e-02 ,  3.56033477622558e-01 ), (  4.66227332062297e-02 ,  3.74692841203345e-02 ,  2.09041889539189e-01 ), (  1.79511722286483e-02 ,  2.27452144363720e-02 ,  1.57512086791239e-01 ), (  1.18305422862440e-01 ,  5.91734330988370e-02 ,  1.97980266559822e-01 ), (  1.66493135046941e-01 ,  6.68049109244647e-02 ,  1.26108538004343e-01 ), (  2.49724184384160e-01 ,  9.51223530091758e-02 ,  1.42123796070175e-01 ), (  1.35750417810693e-01 ,  4.90953697137610e-02 ,  5.30609553254026e-02 ), (  1.31231229580206e-01 ,  4.05679005501801e-02 , -1.25321033842958e-02 ), (  1.11074561932630e-01 ,  4.24227818820005e-02 ,  6.42652101238391e-02 ), (  7.31864739674444e-02 ,  2.37859994089552e-02 ,  3.76728123495579e-03 ), (  5.87959065637369e-02 ,  2.28064395855190e-02 ,  3.72632532332031e-02 ), ( -2.59282218585777e-03 , -3.32188576626139e-03 , -2.30897730450607e-02 ), ( -1.69794002718247e-02 , -1.56727660768182e-02 , -9.48988603002960e-02 ), ( -5.16653715240636e-02 , -1.27709429823289e-02 ,  3.45692803765967e-02 ), ( -1.21826956291034e-01 , -3.69031440306104e-02 ,  1.86489272804351e-02 ), ( -1.64871713353343e-01 , -4.19294068108170e-02 ,  9.94312761794511e-02 ), ( -1.07921341588612e-01 , -3.75644978733913e-02 , -2.86067046427358e-02 ), ( -1.45775132593793e-01 , -5.60537477220428e-02 , -8.78399963980796e-02 ), ( -5.15671043676920e-02 , -1.69665033073845e-02 , -4.57036833381938e-03 ), ( -2.88944787560477e-02 , -1.42852866288890e-02 , -4.68074965365949e-02 ), (  3.07511026606865e-02 ,  1.01883566235371e-02 ,  3.38002850592339e-03 ), (  3.80135633296647e-03 , -1.30880392102020e-02 , -1.32433429512259e-01 ), ( -1.42947871960597e-02 , -2.49270998374891e-02 , -1.88530674616993e-01 ), (  5.17565811238943e-02 ,  8.83493066172997e-04 , -1.44911454793012e-01 ), (  8.17365981274858e-02 ,  1.93259663316131e-03 , -2.23875940318661e-01 ), (  1.44604341951858e-01 ,  2.31535458410976e-02 , -2.13337805515812e-01 ), (  1.97642194162512e-02 , -2.38609104471018e-02 , -2.79402307490500e-01 ), (  2.08646629753179e-02 , -3.12793561260939e-02 , -3.51348774530305e-01 ), ( -3.63206558482552e-02 , -3.82298862228425e-02 , -2.46557514114021e-01 ), ( -1.00887625598192e-01 , -6.36300842019940e-02 , -2.90767406376349e-01 ), ( -1.41061607304820e-01 , -7.10059932715915e-02 , -2.40233258645865e-01 ), ( -1.60112800777942e-01 , -8.48957452663499e-02 , -3.12494005513725e-01 ), ( -1.89251286005236e-01 , -1.01390732569457e-01 , -3.79040572547699e-01 ), ( -2.01696192185051e-01 , -9.85529912690795e-02 , -3.15953251461666e-01 ), ( -2.45131811811532e-01 , -1.15396540618694e-01 , -3.43437461913683e-01 ), ( -1.24182386218190e-01 , -7.45711920909637e-02 , -3.23172886379091e-01 ), ( -1.80133726500473e-01 , -8.51977949817432e-02 , -2.56070407852133e-01 ), ( -2.35142654285279e-01 , -1.04285877684321e-01 , -2.70104973972601e-01 ), ( -2.71851477173310e-01 , -1.07182542873783e-01 , -1.88344751365079e-01 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 24, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 24, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: getnumatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: Executing script function "cv_getnumatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: getnumactiveatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: Executing script function "cv_getnumactiveatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: getnumactiveatomgroups
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: Executing script function "cv_getnumactiveatomgroups"
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 25
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 25, atoms_ids[size = 51] = { 0, 3, 9, 10, 5, 11, 13, 15, 19, 20, 21, 23, 25, 29, 30, 31, 33, 35, 39, 40, 41, 43, 45, 49, 50, 51, 53, 55, 59, 60, 61, 63, 65, 69, 70, 71, 73, 75, 79, 80, 81, 83, 85, 89, 90, 91, 92, 93, 96, 98, 100 }
+colvars: Step 25, atoms_refcount[size = 51] = { 5, 5, 5, 5, 3, 5, 5, 3, 5, 5, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3 }
+colvars: Step 25, atoms_masses[size = 51] = { 14.007, 12.011, 12.011, 15.999, 12.011, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011, 12.011 }
+colvars: Step 25, atoms_charges[size = 51] = { -0.62, -0.1, 0.51, -0.51, -0.27, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, 0.07, -0.27 }
+colvars: Step 25, atoms_positions[size = 51] = { (  8.26372109631143e+00 ,  4.12656060234079e-02 , -7.40403075448119e-01 ), (  6.87261151453456e+00 , -5.63853645461934e-01 , -5.43635684711059e-01 ), (  6.15799059248153e+00 , -3.91341503583579e-01 ,  7.70404846708157e-01 ), (  4.91851139751400e+00 , -1.49769910097631e-01 ,  7.33616281432402e-01 ), (  7.02601780850771e+00 , -2.06015488067759e+00 , -9.09492224700635e-01 ), (  6.83170775717235e+00 , -2.72805529085410e-01 ,  1.94451569349181e+00 ), (  6.14296696728108e+00 , -1.96101189429633e-01 ,  3.16926147566366e+00 ), (  7.10489589023969e+00 , -3.47758956392679e-01 ,  4.35321300563372e+00 ), (  5.34096566769606e+00 ,  1.07852542140089e+00 ,  3.36643191758465e+00 ), (  4.17192049033079e+00 ,  1.01419976673032e+00 ,  3.73382207081438e+00 ), (  5.83732729632828e+00 ,  2.25785810405961e+00 ,  2.98093128297857e+00 ), (  5.20869462502566e+00 ,  3.56959681912101e+00 ,  2.91307028328090e+00 ), (  6.31702728307081e+00 ,  4.49345110958214e+00 ,  2.31808179186695e+00 ), (  3.86300150802905e+00 ,  3.67341219998733e+00 ,  2.04017422536762e+00 ), (  2.79457049211183e+00 ,  4.16943048780216e+00 ,  2.46130448350710e+00 ), (  3.93567494128755e+00 ,  3.22241188154132e+00 ,  7.31665097008206e-01 ), (  2.71267750097800e+00 ,  3.02113169189251e+00 , -8.91310614028259e-02 ), (  3.08732123000904e+00 ,  2.67413534581401e+00 , -1.52662014513167e+00 ), (  1.57269474677811e+00 ,  2.17070869266575e+00 ,  4.26058642461620e-01 ), (  3.80555829918894e-01 ,  2.61090721785921e+00 ,  4.87721454392032e-01 ), (  2.07565081504512e+00 ,  1.13592640012642e+00 ,  1.04794811588010e+00 ), (  1.17497779195547e+00 ,  1.17363818366492e-01 ,  1.70020616076127e+00 ), (  2.06302853920080e+00 , -1.09229653109778e+00 ,  2.02682408795984e+00 ), (  5.71499907914238e-01 ,  6.17806942729092e-01 ,  2.96338906413119e+00 ), ( -5.84375440137461e-01 ,  3.52346628945102e-01 ,  3.16484827373788e+00 ), (  1.29890503570500e+00 ,  1.35697344446113e+00 ,  3.74385161333402e+00 ), (  8.43209552958302e-01 ,  1.98348034433225e+00 ,  5.02735651599704e+00 ), (  2.10930944408490e+00 ,  2.73006003201001e+00 ,  5.71186839017599e+00 ), ( -3.46113376698924e-01 ,  2.90906060189559e+00 ,  4.96980143944285e+00 ), ( -1.12136107320199e+00 ,  3.06641515542823e+00 ,  5.87779237318429e+00 ), ( -5.34941623924234e-01 ,  3.51275008627904e+00 ,  3.82272372999129e+00 ), ( -1.50479759285668e+00 ,  4.51306813747961e+00 ,  3.41541854829753e+00 ), ( -7.08550151619272e-01 ,  5.42337212444133e+00 ,  2.47077640178917e+00 ), ( -2.74531373746629e+00 ,  3.92796338514317e+00 ,  2.85367775142689e+00 ), ( -3.81189755702219e+00 ,  4.53737709243637e+00 ,  2.81249160218273e+00 ), ( -2.65769350477280e+00 ,  2.65007832275566e+00 ,  2.36998223012328e+00 ), ( -3.78683922216990e+00 ,  1.81296910506803e+00 ,  2.00265894129983e+00 ), ( -3.37002983699502e+00 ,  8.79015851476826e-01 ,  8.42270333198377e-01 ), ( -4.28408110971430e+00 ,  1.06310797908519e+00 ,  3.21505584648410e+00 ), ( -5.49148724796687e+00 ,  7.83401806260949e-01 ,  3.33335876241182e+00 ), ( -3.36577486954441e+00 ,  7.13539644075190e-01 ,  4.19797163127101e+00 ), ( -3.67799115688145e+00 ,  7.22227416989530e-02 ,  5.45594885427104e+00 ), ( -2.39141448198009e+00 , -3.25383286486184e-01 ,  6.15326448174159e+00 ), ( -4.46471526135512e+00 ,  9.42860744303390e-01 ,  6.42752883167951e+00 ), ( -5.36514180386212e+00 ,  5.88755929827167e-01 ,  7.21607462723538e+00 ), ( -6.27839620697427e+00 ,  3.62760689447500e+00 ,  6.74946980865791e+00 ), ( -6.97833374705994e+00 ,  4.29541023538326e+00 ,  7.49449652406574e+00 ), ( -6.69616584445880e+00 ,  3.16611776307592e+00 ,  5.51025229428525e+00 ), ( -4.11627741428843e+00 ,  2.24655326574761e+00 ,  6.39001782480647e+00 ), ( -4.80965119349014e+00 ,  3.24891673341217e+00 ,  7.25749358057592e+00 ), ( -4.05860175930149e+00 ,  4.55028941202804e+00 ,  7.27220105324414e+00 ) }
+colvars: Step 25, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 25, atom_groups_ids[size = 0] = 
+colvars: Step 25, atom_groups_refcount[size = 0] = 
+colvars: Step 25, atom_groups_masses[size = 0] = 
+colvars: Step 25, atom_groups_charges[size = 0] = 
+colvars: Step 25, atom_groups_coms[size = 0] = 
+colvars: Step 25, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 25, volmaps_ids[size = 0] = 
+colvars: Step 25, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 25
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   [1/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = group1, cvc = 0
+colvars:   [3/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = group2, cvc = 0
+colvars:   Calculating colvar "group2", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   [2/4]: calc_colvars_items_smp(), first = 3, last = 3, cv = fitting_group1, cvc = 0
+colvars:   Calculating colvar "group1", components 0 through 1.
+colvars:     Colvar component no. 1 within colvar "group2" has value (  6.83170775717235e+00 , -2.72805529085410e-01 ,  1.94451569349181e+00 ,  6.14296696728108e+00 , -1.96101189429633e-01 ,  3.16926147566366e+00 ,  5.34096566769606e+00 ,  1.07852542140089e+00 ,  3.36643191758465e+00 ,  4.17192049033079e+00 ,  1.01419976673032e+00 ,  3.73382207081438e+00 ).
+colvars:   Calculating colvar components.
+colvars:   Calculating gradients of colvar "group2".
+colvars:     Done calculating gradients of colvar "group2".
+colvars:   Done calculating colvar "group2".
+colvars:   Calculating colvar components.
+colvars:     Colvar component no. 1 within colvar "group1" has value (  8.26372109631143e+00 ,  4.12656060234079e-02 , -7.40403075448119e-01 ,  6.87261151453456e+00 , -5.63853645461934e-01 , -5.43635684711059e-01 ,  6.15799059248153e+00 , -3.91341503583579e-01 ,  7.70404846708157e-01 ,  4.91851139751400e+00 , -1.49769910097631e-01 ,  7.33616281432402e-01 ).
+colvars:   Calculating colvar "fitting_group1", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating gradients of colvar "group1".
+colvars:     Done calculating gradients of colvar "group1".
+colvars:   Done calculating colvar "group1".
+colvars:     Colvar component no. 1 within colvar "one" has value ( -2.98260726975113e-01 , -6.09344114517502e-03 ,  9.54464985591031e-01 ).
+colvars:   Calculating gradients of colvar "one".
+colvars:     Calculating fit gradients.
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Colvar component no. 1 within colvar "fitting_group1" has value (  8.26372109631143e+00 ,  4.12656060234079e-02 , -7.40403075448119e-01 ,  6.87261151453456e+00 , -5.63853645461934e-01 , -5.43635684711059e-01 ,  7.02601780850771e+00 , -2.06015488067759e+00 , -9.09492224700635e-01 ,  6.15799059248153e+00 , -3.91341503583579e-01 ,  7.70404846708157e-01 ,  4.91851139751400e+00 , -1.49769910097631e-01 ,  7.33616281432402e-01 ,  6.83170775717235e+00 , -2.72805529085410e-01 ,  1.94451569349181e+00 ,  6.14296696728108e+00 , -1.96101189429633e-01 ,  3.16926147566366e+00 ,  7.10489589023969e+00 , -3.47758956392679e-01 ,  4.35321300563372e+00 ,  5.34096566769606e+00 ,  1.07852542140089e+00 ,  3.36643191758465e+00 ,  4.17192049033079e+00 ,  1.01419976673032e+00 ,  3.73382207081438e+00 ,  5.83732729632828e+00 ,  2.25785810405961e+00 ,  2.98093128297857e+00 ,  5.20869462502566e+00 ,  3.56959681912101e+00 ,  2.91307028328090e+00 ,  6.31702728307081e+00 ,  4.49345110958214e+00 ,  2.31808179186695e+00 ,  3.86300150802905e+00 ,  3.67341219998733e+00 ,  2.04017422536762e+00 ,  2.79457049211183e+00 ,  4.16943048780216e+00 ,  2.46130448350710e+00 ,  3.93567494128755e+00 ,  3.22241188154132e+00 ,  7.31665097008206e-01 ,  2.71267750097800e+00 ,  3.02113169189251e+00 , -8.91310614028259e-02 ,  3.08732123000904e+00 ,  2.67413534581401e+00 , -1.52662014513167e+00 ,  1.57269474677811e+00 ,  2.17070869266575e+00 ,  4.26058642461620e-01 ,  3.80555829918894e-01 ,  2.61090721785921e+00 ,  4.87721454392032e-01 ,  2.07565081504512e+00 ,  1.13592640012642e+00 ,  1.04794811588010e+00 ,  1.17497779195547e+00 ,  1.17363818366492e-01 ,  1.70020616076127e+00 ,  2.06302853920080e+00 , -1.09229653109778e+00 ,  2.02682408795984e+00 ,  5.71499907914238e-01 ,  6.17806942729092e-01 ,  2.96338906413119e+00 , -5.84375440137461e-01 ,  3.52346628945102e-01 ,  3.16484827373788e+00 ,  1.29890503570500e+00 ,  1.35697344446113e+00 ,  3.74385161333402e+00 ,  8.43209552958302e-01 ,  1.98348034433225e+00 ,  5.02735651599704e+00 ,  2.10930944408490e+00 ,  2.73006003201001e+00 ,  5.71186839017599e+00 , -3.46113376698924e-01 ,  2.90906060189559e+00 ,  4.96980143944285e+00 , -1.12136107320199e+00 ,  3.06641515542823e+00 ,  5.87779237318429e+00 , -5.34941623924234e-01 ,  3.51275008627904e+00 ,  3.82272372999129e+00 , -1.50479759285668e+00 ,  4.51306813747961e+00 ,  3.41541854829753e+00 , -7.08550151619272e-01 ,  5.42337212444133e+00 ,  2.47077640178917e+00 , -2.74531373746629e+00 ,  3.92796338514317e+00 ,  2.85367775142689e+00 , -3.81189755702219e+00 ,  4.53737709243637e+00 ,  2.81249160218273e+00 , -2.65769350477280e+00 ,  2.65007832275566e+00 ,  2.36998223012328e+00 , -3.78683922216990e+00 ,  1.81296910506803e+00 ,  2.00265894129983e+00 , -3.37002983699502e+00 ,  8.79015851476826e-01 ,  8.42270333198377e-01 , -4.28408110971430e+00 ,  1.06310797908519e+00 ,  3.21505584648410e+00 , -5.49148724796687e+00 ,  7.83401806260949e-01 ,  3.33335876241182e+00 , -3.36577486954441e+00 ,  7.13539644075190e-01 ,  4.19797163127101e+00 , -3.67799115688145e+00 ,  7.22227416989530e-02 ,  5.45594885427104e+00 , -2.39141448198009e+00 , -3.25383286486184e-01 ,  6.15326448174159e+00 , -4.46471526135512e+00 ,  9.42860744303390e-01 ,  6.42752883167951e+00 , -5.36514180386212e+00 ,  5.88755929827167e-01 ,  7.21607462723538e+00 , -6.27839620697427e+00 ,  3.62760689447500e+00 ,  6.74946980865791e+00 , -6.97833374705994e+00 ,  4.29541023538326e+00 ,  7.49449652406574e+00 , -6.69616584445880e+00 ,  3.16611776307592e+00 ,  5.51025229428525e+00 , -4.11627741428843e+00 ,  2.24655326574761e+00 ,  6.39001782480647e+00 , -4.80965119349014e+00 ,  3.24891673341217e+00 ,  7.25749358057592e+00 , -4.05860175930149e+00 ,  4.55028941202804e+00 ,  7.27220105324414e+00 ).
+colvars:   Calculating gradients of colvar "fitting_group1".
+colvars:     Done calculating gradients of colvar "fitting_group1".
+colvars:   Done calculating colvar "fitting_group1".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Calculating fit gradients.
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value ( -2.98260726975113e-01 , -6.09344114517502e-03 ,  9.54464985591031e-01 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "group1"'s properties.
+colvars:   Colvar "group1" has value (  8.26372109631143e+00 ,  4.12656060234079e-02 , -7.40403075448119e-01 ,  6.87261151453456e+00 , -5.63853645461934e-01 , -5.43635684711059e-01 ,  6.15799059248153e+00 , -3.91341503583579e-01 ,  7.70404846708157e-01 ,  4.91851139751400e+00 , -1.49769910097631e-01 ,  7.33616281432402e-01 ).
+colvars:   Done calculating colvar "group1"'s properties.
+colvars:   Calculating colvar "group2"'s properties.
+colvars:   Colvar "group2" has value (  6.83170775717235e+00 , -2.72805529085410e-01 ,  1.94451569349181e+00 ,  6.14296696728108e+00 , -1.96101189429633e-01 ,  3.16926147566366e+00 ,  5.34096566769606e+00 ,  1.07852542140089e+00 ,  3.36643191758465e+00 ,  4.17192049033079e+00 ,  1.01419976673032e+00 ,  3.73382207081438e+00 ).
+colvars:   Done calculating colvar "group2"'s properties.
+colvars:   Calculating colvar "fitting_group1"'s properties.
+colvars:   Colvar "fitting_group1" has value (  8.26372109631143e+00 ,  4.12656060234079e-02 , -7.40403075448119e-01 ,  6.87261151453456e+00 , -5.63853645461934e-01 , -5.43635684711059e-01 ,  7.02601780850771e+00 , -2.06015488067759e+00 , -9.09492224700635e-01 ,  6.15799059248153e+00 , -3.91341503583579e-01 ,  7.70404846708157e-01 ,  4.91851139751400e+00 , -1.49769910097631e-01 ,  7.33616281432402e-01 ,  6.83170775717235e+00 , -2.72805529085410e-01 ,  1.94451569349181e+00 ,  6.14296696728108e+00 , -1.96101189429633e-01 ,  3.16926147566366e+00 ,  7.10489589023969e+00 , -3.47758956392679e-01 ,  4.35321300563372e+00 ,  5.34096566769606e+00 ,  1.07852542140089e+00 ,  3.36643191758465e+00 ,  4.17192049033079e+00 ,  1.01419976673032e+00 ,  3.73382207081438e+00 ,  5.83732729632828e+00 ,  2.25785810405961e+00 ,  2.98093128297857e+00 ,  5.20869462502566e+00 ,  3.56959681912101e+00 ,  2.91307028328090e+00 ,  6.31702728307081e+00 ,  4.49345110958214e+00 ,  2.31808179186695e+00 ,  3.86300150802905e+00 ,  3.67341219998733e+00 ,  2.04017422536762e+00 ,  2.79457049211183e+00 ,  4.16943048780216e+00 ,  2.46130448350710e+00 ,  3.93567494128755e+00 ,  3.22241188154132e+00 ,  7.31665097008206e-01 ,  2.71267750097800e+00 ,  3.02113169189251e+00 , -8.91310614028259e-02 ,  3.08732123000904e+00 ,  2.67413534581401e+00 , -1.52662014513167e+00 ,  1.57269474677811e+00 ,  2.17070869266575e+00 ,  4.26058642461620e-01 ,  3.80555829918894e-01 ,  2.61090721785921e+00 ,  4.87721454392032e-01 ,  2.07565081504512e+00 ,  1.13592640012642e+00 ,  1.04794811588010e+00 ,  1.17497779195547e+00 ,  1.17363818366492e-01 ,  1.70020616076127e+00 ,  2.06302853920080e+00 , -1.09229653109778e+00 ,  2.02682408795984e+00 ,  5.71499907914238e-01 ,  6.17806942729092e-01 ,  2.96338906413119e+00 , -5.84375440137461e-01 ,  3.52346628945102e-01 ,  3.16484827373788e+00 ,  1.29890503570500e+00 ,  1.35697344446113e+00 ,  3.74385161333402e+00 ,  8.43209552958302e-01 ,  1.98348034433225e+00 ,  5.02735651599704e+00 ,  2.10930944408490e+00 ,  2.73006003201001e+00 ,  5.71186839017599e+00 , -3.46113376698924e-01 ,  2.90906060189559e+00 ,  4.96980143944285e+00 , -1.12136107320199e+00 ,  3.06641515542823e+00 ,  5.87779237318429e+00 , -5.34941623924234e-01 ,  3.51275008627904e+00 ,  3.82272372999129e+00 , -1.50479759285668e+00 ,  4.51306813747961e+00 ,  3.41541854829753e+00 , -7.08550151619272e-01 ,  5.42337212444133e+00 ,  2.47077640178917e+00 , -2.74531373746629e+00 ,  3.92796338514317e+00 ,  2.85367775142689e+00 , -3.81189755702219e+00 ,  4.53737709243637e+00 ,  2.81249160218273e+00 , -2.65769350477280e+00 ,  2.65007832275566e+00 ,  2.36998223012328e+00 , -3.78683922216990e+00 ,  1.81296910506803e+00 ,  2.00265894129983e+00 , -3.37002983699502e+00 ,  8.79015851476826e-01 ,  8.42270333198377e-01 , -4.28408110971430e+00 ,  1.06310797908519e+00 ,  3.21505584648410e+00 , -5.49148724796687e+00 ,  7.83401806260949e-01 ,  3.33335876241182e+00 , -3.36577486954441e+00 ,  7.13539644075190e-01 ,  4.19797163127101e+00 , -3.67799115688145e+00 ,  7.22227416989530e-02 ,  5.45594885427104e+00 , -2.39141448198009e+00 , -3.25383286486184e-01 ,  6.15326448174159e+00 , -4.46471526135512e+00 ,  9.42860744303390e-01 ,  6.42752883167951e+00 , -5.36514180386212e+00 ,  5.88755929827167e-01 ,  7.21607462723538e+00 , -6.27839620697427e+00 ,  3.62760689447500e+00 ,  6.74946980865791e+00 , -6.97833374705994e+00 ,  4.29541023538326e+00 ,  7.49449652406574e+00 , -6.69616584445880e+00 ,  3.16611776307592e+00 ,  5.51025229428525e+00 , -4.11627741428843e+00 ,  2.24655326574761e+00 ,  6.39001782480647e+00 , -4.80965119349014e+00 ,  3.24891673341217e+00 ,  7.25749358057592e+00 , -4.05860175930149e+00 ,  4.55028941202804e+00 ,  7.27220105324414e+00 ).
+colvars:   Done calculating colvar "fitting_group1"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( 65.805 , 6.5805 , 13.161 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( 65.805 , 6.5805 , 13.161 ) to colvar "one".
+colvars: Adding total bias energy: 56.2041
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "group1".
+colvars:   Done updating colvar "group1".
+colvars:   Updating colvar "group2".
+colvars:   Done updating colvar "group2".
+colvars:   Updating colvar "fitting_group1".
+colvars:   Done updating colvar "fitting_group1".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( 65.805 , 6.5805 , 13.161 )
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( -5.18859 , -0.55473 , -1.50141 )
+colvars:   ( -4.44922 , -0.475681 , -1.28746 )
+colvars:   ( -4.44922 , -0.475681 , -1.28746 )
+colvars:   ( -5.92649 , -0.633621 , -1.71494 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.936502 , 0.206381 , 0.644948 )
+colvars:   ( 0.811582 , 0.280524 , 0.66999 )
+colvars:   ( 0.794534 , 0.273337 , 0.650666 )
+colvars:   ( 0.694964 , 0.281038 , 0.603083 )
+colvars:   ( 0.682542 , 0.211058 , 0.503917 )
+colvars:   ( 0.60477 , 0.361985 , 0.657193 )
+colvars:   ( 0.493015 , 0.376405 , 0.611379 )
+colvars:   ( 0.413062 , 0.478405 , 0.69909 )
+colvars:   ( 0.407561 , 0.329496 , 0.50021 )
+colvars:   ( 0.371393 , 0.285679 , 0.421665 )
+colvars:   ( 0.376639 , 0.335101 , 0.489655 )
+colvars:   ( 0.302088 , 0.289988 , 0.387165 )
+colvars:   ( 0.273476 , 0.320536 , 0.410729 )
+colvars:   ( 0.367245 , 0.187345 , 0.290032 )
+colvars:   ( 0.305975 , 0.141691 , 0.194528 )
+colvars:   ( 0.495393 , 0.148701 , 0.313512 )
+colvars:   ( 0.571113 , 0.0528428 , 0.231418 )
+colvars:   ( 0.706282 , 0.0311145 , 0.281197 )
+colvars:   ( 0.580393 , 0.0193038 , 0.19272 )
+colvars:   ( 0.563938 , -0.0491038 , 0.0932843 )
+colvars:   ( 0.602507 , 0.0696211 , 0.271662 )
+colvars:   ( 0.601251 , 0.0525201 , 0.24846 )
+colvars:   ( 0.639675 , 0.12054 , 0.360119 )
+colvars:   ( 0.471523 , 0.0569059 , 0.179043 )
+colvars:   ( 0.464531 , -0.00193279 , 0.0976668 )
+colvars:   ( 0.364992 , 0.125683 , 0.207692 )
+colvars:   ( 0.235021 , 0.134404 , 0.143831 )
+colvars:   ( 0.139412 , 0.224347 , 0.206625 )
+colvars:   ( 0.205335 , 0.0569213 , 0.0248015 )
+colvars:   ( 0.154031 , 0.0187472 , -0.0550976 )
+colvars:   ( 0.240072 , 0.0302491 , 0.00988053 )
+colvars:   ( 0.225192 , -0.0458957 , -0.098811 )
+colvars:   ( 0.261672 , -0.0492001 , -0.0820124 )
+colvars:   ( 0.303862 , -0.136084 , -0.171743 )
+colvars:   ( 0.257918 , -0.192006 , -0.271861 )
+colvars:   ( 0.424238 , -0.15163 , -0.122414 )
+colvars:   ( 0.50524 , -0.23083 , -0.179554 )
+colvars:   ( 0.642255 , -0.233253 , -0.103335 )
+colvars:   ( 0.456212 , -0.235779 , -0.214471 )
+colvars:   ( 0.462036 , -0.307316 , -0.305109 )
+colvars:   ( 0.405559 , -0.158937 , -0.142841 )
+colvars:   ( 0.349263 , -0.152609 , -0.16715 )
+colvars:   ( 0.33226 , -0.061629 , -0.0574391 )
+colvars:   ( 0.220499 , -0.162132 , -0.254286 )
+colvars:   ( 0.195199 , -0.2064 , -0.327124 )
+colvars:   ( 0.00980286 , -0.210506 , -0.439962 )
+colvars:   ( -0.0851655 , -0.22942 , -0.519855 )
+colvars:   ( 0.114368 , -0.262655 , -0.447897 )
+colvars:   ( 0.134859 , -0.11957 , -0.247983 )
+colvars:   ( 0.0102288 , -0.124437 , -0.326605 )
+colvars:   ( -0.0828059 , -0.0398325 , -0.269335 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( 5.18859 , 0.55473 , 1.50141 )
+colvars:   ( 4.44922 , 0.475681 , 1.28746 )
+colvars:   ( 4.44922 , 0.475681 , 1.28746 )
+colvars:   ( 5.92649 , 0.633621 , 1.71494 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( -0.646973 , -0.0855897 , -0.384683 )
+colvars:   ( -0.582119 , -0.172876 , -0.351435 )
+colvars:   ( -0.528959 , -0.149562 , -0.289642 )
+colvars:   ( -0.541713 , -0.201837 , -0.321465 )
+colvars:   ( -0.531566 , -0.139627 , -0.288639 )
+colvars:   ( -0.516441 , -0.298999 , -0.331503 )
+colvars:   ( -0.482927 , -0.341537 , -0.313386 )
+colvars:   ( -0.460788 , -0.454857 , -0.332448 )
+colvars:   ( -0.416612 , -0.304081 , -0.233254 )
+colvars:   ( -0.412256 , -0.277339 , -0.219149 )
+colvars:   ( -0.364161 , -0.298063 , -0.17847 )
+colvars:   ( -0.300396 , -0.259004 , -0.10031 )
+colvars:   ( -0.24865 , -0.274707 , -0.0541421 )
+colvars:   ( -0.320378 , -0.150046 , -0.0806729 )
+colvars:   ( -0.287728 , -0.119066 , -0.0366541 )
+colvars:   ( -0.376899 , -0.089536 , -0.115314 )
+colvars:   ( -0.404436 , 0.0141939 , -0.105157 )
+colvars:   ( -0.456403 , 0.0643899 , -0.138987 )
+colvars:   ( -0.444604 , 0.0300241 , -0.139669 )
+colvars:   ( -0.432639 , 0.0900265 , -0.105824 )
+colvars:   ( -0.491553 , -0.0271114 , -0.207549 )
+colvars:   ( -0.528331 , -0.0286863 , -0.245 )
+colvars:   ( -0.581308 , -0.0978506 , -0.323304 )
+colvars:   ( -0.474337 , -0.0602864 , -0.202366 )
+colvars:   ( -0.481767 , -0.0137155 , -0.19286 )
+colvars:   ( -0.416793 , -0.138695 , -0.173216 )
+colvars:   ( -0.356917 , -0.171651 , -0.125177 )
+colvars:   ( -0.304273 , -0.266834 , -0.107048 )
+colvars:   ( -0.313187 , -0.0946526 , -0.0532926 )
+colvars:   ( -0.299749 , -0.0749514 , -0.0326451 )
+colvars:   ( -0.291438 , -0.0472397 , -0.0142213 )
+colvars:   ( -0.253752 , 0.0317731 , 0.0523361 )
+colvars:   ( -0.230447 , 0.0596566 , 0.0858566 )
+colvars:   ( -0.299801 , 0.123358 , 0.0395094 )
+colvars:   ( -0.2719 , 0.167526 , 0.0835685 )
+colvars:   ( -0.372351 , 0.152954 , -0.0224603 )
+colvars:   ( -0.423466 , 0.233377 , -0.0444307 )
+colvars:   ( -0.497729 , 0.257097 , -0.110258 )
+colvars:   ( -0.436525 , 0.212443 , -0.065148 )
+colvars:   ( -0.441257 , 0.276692 , -0.0464979 )
+colvars:   ( -0.442048 , 0.121002 , -0.10398 )
+colvars:   ( -0.450425 , 0.0891608 , -0.123974 )
+colvars:   ( -0.473715 , -0.00943105 , -0.183225 )
+colvars:   ( -0.380779 , 0.0773675 , -0.0584331 )
+colvars:   ( -0.384663 , 0.105175 , -0.0522024 )
+colvars:   ( -0.211268 , 0.112166 , 0.124207 )
+colvars:   ( -0.159654 , 0.114222 , 0.17671 )
+colvars:   ( -0.238287 , 0.188502 , 0.12491 )
+colvars:   ( -0.315013 , 0.034417 , -0.00812794 )
+colvars:   ( -0.245278 , 0.0201441 , 0.0565986 )
+colvars:   ( -0.188854 , -0.06755 , 0.0812445 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 25.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: colvarmodule::end_of_step(), step = 25.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "group1".
+colvars:   End of step for colvar "group2".
+colvars:   End of step for colvar "fitting_group1".
+colvars: ----------------------------------------------------------------------
+colvars: Step 25, atoms_new_colvar_forces = { ( -4.89906344512746e+00 , -4.33938364367410e-01 , -1.24115033796379e+00 ), ( -4.21975323856767e+00 , -3.68033246133372e-01 , -9.68907737532198e-01 ), ( -4.29596648242177e+00 , -3.96479038081813e-01 , -1.00584456901772e+00 ), ( -5.77550926213070e+00 , -5.62190338593654e-01 , -1.49965933822439e+00 ), (  2.65575053488895e-01 ,  1.23775230972432e-01 ,  3.61023834344683e-01 ), (  5.27692066837987e+00 ,  6.17715929648311e-01 ,  1.82710484760370e+00 ), (  4.45930492273777e+00 ,  5.10549164289448e-01 ,  1.58545585835120e+00 ), ( -4.77255546796858e-02 ,  2.35481056867184e-02 ,  3.66642095775605e-01 ), (  4.44016596401227e+00 ,  5.01096548538967e-01 ,  1.55441908869634e+00 ), (  5.88562268790459e+00 ,  6.41960795400982e-01 ,  1.91745446249927e+00 ), (  1.24780301557004e-02 ,  3.70373505205272e-02 ,  3.11185168550698e-01 ), (  1.69241797134606e-03 ,  3.09846409440507e-02 ,  2.86855333206734e-01 ), (  2.48253284184641e-02 ,  4.58286694429199e-02 ,  3.56586645172988e-01 ), (  4.68670239076926e-02 ,  3.72986979803460e-02 ,  2.09359268835667e-01 ), (  1.82471308431904e-02 ,  2.26250706506449e-02 ,  1.57873686277293e-01 ), (  1.18494763765411e-01 ,  5.91648545536552e-02 ,  1.98198140672188e-01 ), (  1.66676763625072e-01 ,  6.70366787723358e-02 ,  1.26261615730529e-01 ), (  2.49879079930532e-01 ,  9.55044108262005e-02 ,  1.42210003532049e-01 ), (  1.35789306078350e-01 ,  4.93279399934362e-02 ,  5.30509265501526e-02 ), (  1.31299404400352e-01 ,  4.09227746112109e-02 , -1.25400780020407e-02 ), (  1.10954407540443e-01 ,  4.25096693434524e-02 ,  6.41128700817514e-02 ), (  7.29204770810634e-02 ,  2.38337472084800e-02 ,  3.46033763471382e-03 ), (  5.83673410714052e-02 ,  2.26898767897394e-02 ,  3.68150536138672e-02 ), ( -2.81417491461955e-03 , -3.38055311866311e-03 , -2.33227595269628e-02 ), ( -1.72361850855943e-02 , -1.56482716024989e-02 , -9.51927272087079e-02 ), ( -5.18012291731317e-02 , -1.30117255619673e-02 ,  3.44757424901483e-02 ), ( -1.21895494406184e-01 , -3.72476900194439e-02 ,  1.86542324467333e-02 ), ( -1.64860988387478e-01 , -4.24871995380767e-02 ,  9.95770385555629e-02 ), ( -1.07851990658685e-01 , -3.77312358709509e-02 , -2.84911315327581e-02 ), ( -1.45717354015014e-01 , -5.62042458653846e-02 , -8.77426949607180e-02 ), ( -5.13656188036761e-02 , -1.69906013000250e-02 , -4.34075107217456e-03 ), ( -2.85598245708901e-02 , -1.41225759925339e-02 , -4.64748435203859e-02 ), (  3.12251203305847e-02 ,  1.04564940755888e-02 ,  3.84421526758397e-03 ), (  4.06081923678608e-03 , -1.27253296414948e-02 , -1.32233719356317e-01 ), ( -1.39820142505577e-02 , -2.44804858510322e-02 , -1.88292909504336e-01 ), (  5.18866424281385e-02 ,  1.32413341724485e-03 , -1.44874312914186e-01 ), (  8.17739607959403e-02 ,  2.54725668195610e-03 , -2.23984923597530e-01 ), (  1.44526454345390e-01 ,  2.38444392452565e-02 , -2.13592605133995e-01 ), (  1.96867827703129e-02 , -2.33367225853583e-02 , -2.79619166290604e-01 ), (  2.07796823395160e-02 , -3.06240695121803e-02 , -3.51606776559521e-01 ), ( -3.64893536398806e-02 , -3.79343777355108e-02 , -2.46821207445439e-01 ), ( -1.01162634768527e-01 , -6.34481201221322e-02 , -2.91123807410638e-01 ), ( -1.41455057710474e-01 , -7.10600811515679e-02 , -2.40664514657477e-01 ), ( -1.60279478554847e-01 , -8.47640865434852e-02 , -3.12718681263706e-01 ), ( -1.89463860663062e-01 , -1.01224065656580e-01 , -3.79326301540552e-01 ), ( -2.01464862171674e-01 , -9.83401100189178e-02 , -3.15754496397993e-01 ), ( -2.44819014924519e-01 , -1.15198529484133e-01 , -3.43145344898522e-01 ), ( -1.23919527404400e-01 , -7.41527837840532e-02 , -3.22987595567234e-01 ), ( -1.80154097344774e-01 , -8.51528906015948e-02 , -2.56110465485514e-01 ), ( -2.35049221177624e-01 , -1.04293297232310e-01 , -2.70006540020722e-01 ), ( -2.71660268006196e-01 , -1.07382443627761e-01 , -1.88090129283337e-01 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 25, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 25, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: getnumatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: Executing script function "cv_getnumatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: getnumactiveatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: Executing script function "cv_getnumactiveatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: getnumactiveatomgroups
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: Executing script function "cv_getnumactiveatomgroups"
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 26
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 26, atoms_ids[size = 51] = { 0, 3, 9, 10, 5, 11, 13, 15, 19, 20, 21, 23, 25, 29, 30, 31, 33, 35, 39, 40, 41, 43, 45, 49, 50, 51, 53, 55, 59, 60, 61, 63, 65, 69, 70, 71, 73, 75, 79, 80, 81, 83, 85, 89, 90, 91, 92, 93, 96, 98, 100 }
+colvars: Step 26, atoms_refcount[size = 51] = { 5, 5, 5, 5, 3, 5, 5, 3, 5, 5, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3 }
+colvars: Step 26, atoms_masses[size = 51] = { 14.007, 12.011, 12.011, 15.999, 12.011, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011, 12.011 }
+colvars: Step 26, atoms_charges[size = 51] = { -0.62, -0.1, 0.51, -0.51, -0.27, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, 0.07, -0.27 }
+colvars: Step 26, atoms_positions[size = 51] = { (  8.25910067603718e+00 ,  4.17570729520058e-02 , -7.37241123865735e-01 ), (  6.86233310578465e+00 , -5.68204970820706e-01 , -5.38955931947489e-01 ), (  6.15407623986303e+00 , -3.89256651041783e-01 ,  7.78708742192945e-01 ), (  4.91439978702935e+00 , -1.48623102010218e-01 ,  7.35905910616266e-01 ), (  7.02064988657512e+00 , -2.06191346538722e+00 , -9.03579109957654e-01 ), (  6.82633107048891e+00 , -2.76132387923813e-01 ,  1.95052743858925e+00 ), (  6.13425997832957e+00 , -2.02550265780395e-01 ,  3.16659320598056e+00 ), (  7.11195793669239e+00 , -3.46325495992327e-01 ,  4.36074587971818e+00 ), (  5.34085762923080e+00 ,  1.07583744791912e+00 ,  3.36801109733845e+00 ), (  4.17458676945527e+00 ,  1.01225799709654e+00 ,  3.74279415810527e+00 ), (  5.83830582474785e+00 ,  2.25717890153626e+00 ,  2.97922967102051e+00 ), (  5.19865579018808e+00 ,  3.56722170500424e+00 ,  2.90896510948759e+00 ), (  6.31513193976290e+00 ,  4.49065881803907e+00 ,  2.31006628798853e+00 ), (  3.86124831398321e+00 ,  3.66693664580130e+00 ,  2.03796709771885e+00 ), (  2.79749545867389e+00 ,  4.16995519090235e+00 ,  2.45603764179593e+00 ), (  3.93145764425614e+00 ,  3.21713147140614e+00 ,  7.32876164373928e-01 ), (  2.72447956284919e+00 ,  3.02868839011924e+00 , -8.54879261581896e-02 ), (  3.09406236284613e+00 ,  2.66805755434709e+00 , -1.53085811413060e+00 ), (  1.56493869037030e+00 ,  2.17347451033929e+00 ,  4.24768650699866e-01 ), (  3.85345919387903e-01 ,  2.61366235247257e+00 ,  4.82461270335294e-01 ), (  2.07696380666347e+00 ,  1.14254884016557e+00 ,  1.04553746637080e+00 ), (  1.18131227060580e+00 ,  1.18719671546719e-01 ,  1.69847359328974e+00 ), (  2.06729318897268e+00 , -1.09179940169616e+00 ,  2.03025352172266e+00 ), (  5.72960077339100e-01 ,  6.18013592442385e-01 ,  2.96456159475629e+00 ), ( -5.83383313581664e-01 ,  3.53085945103520e-01 ,  3.16715384200455e+00 ), (  1.29561687036373e+00 ,  1.36203853191918e+00 ,  3.74264177973402e+00 ), (  8.46850384517969e-01 ,  1.98285156306198e+00 ,  5.02809578988427e+00 ), (  2.10973305988450e+00 ,  2.73681089296750e+00 ,  5.71605794165702e+00 ), ( -3.48762046412809e-01 ,  2.90752551225505e+00 ,  4.96867528030200e+00 ), ( -1.11920791756658e+00 ,  3.06699078158662e+00 ,  5.87734231670672e+00 ), ( -5.38333623730181e-01 ,  3.51142269226990e+00 ,  3.81520213881713e+00 ), ( -1.49843560791049e+00 ,  4.50654707598769e+00 ,  3.41371229948753e+00 ), ( -7.13294121656643e-01 ,  5.42557666301716e+00 ,  2.47206849802352e+00 ), ( -2.74425913887002e+00 ,  3.93451898443147e+00 ,  2.84179837821152e+00 ), ( -3.81054992169605e+00 ,  4.54277935493174e+00 ,  2.81256821995773e+00 ), ( -2.66484198682084e+00 ,  2.64461123625328e+00 ,  2.36553515139455e+00 ), ( -3.78937150597451e+00 ,  1.81732553101476e+00 ,  2.00393460363141e+00 ), ( -3.36715965222817e+00 ,  8.77401627073931e-01 ,  8.35477650714998e-01 ), ( -4.27482462124773e+00 ,  1.05958388107734e+00 ,  3.21962204538203e+00 ), ( -5.48918404843012e+00 ,  7.76784618642079e-01 ,  3.33442191610955e+00 ), ( -3.36706253375617e+00 ,  7.17851868366844e-01 ,  4.19196428516940e+00 ), ( -3.67556292758813e+00 ,  7.58218748188693e-02 ,  5.46260107999588e+00 ), ( -2.38991324934671e+00 , -3.25296840409072e-01 ,  6.14870951617098e+00 ), ( -4.46749439379339e+00 ,  9.34969453495375e-01 ,  6.42536132477543e+00 ), ( -5.36467953327721e+00 ,  5.86231116048637e-01 ,  7.21375288174230e+00 ), ( -6.28718665126741e+00 ,  3.62919036014076e+00 ,  6.75076513126300e+00 ), ( -6.98266884576581e+00 ,  4.29541408722657e+00 ,  7.49806320906888e+00 ), ( -6.68463458476356e+00 ,  3.16418550162232e+00 ,  5.51356624786938e+00 ), ( -4.11347763262476e+00 ,  2.24859562081623e+00 ,  6.38957541942517e+00 ), ( -4.81143882202094e+00 ,  3.25770940668724e+00 ,  7.25789425619000e+00 ), ( -4.05017605728786e+00 ,  4.54876606599830e+00 ,  7.27143130377330e+00 ) }
+colvars: Step 26, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 26, atom_groups_ids[size = 0] = 
+colvars: Step 26, atom_groups_refcount[size = 0] = 
+colvars: Step 26, atom_groups_masses[size = 0] = 
+colvars: Step 26, atom_groups_charges[size = 0] = 
+colvars: Step 26, atom_groups_coms[size = 0] = 
+colvars: Step 26, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 26, volmaps_ids[size = 0] = 
+colvars: Step 26, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 26
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   [1/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = group1, cvc = 0
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar "group1", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   [3/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = group2, cvc = 0
+colvars:   Calculating colvar "group2", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   [2/4]: calc_colvars_items_smp(), first = 3, last = 3, cv = fitting_group1, cvc = 0
+colvars:     Colvar component no. 1 within colvar "group2" has value (  6.82633107048891e+00 , -2.76132387923813e-01 ,  1.95052743858925e+00 ,  6.13425997832957e+00 , -2.02550265780395e-01 ,  3.16659320598056e+00 ,  5.34085762923080e+00 ,  1.07583744791912e+00 ,  3.36801109733845e+00 ,  4.17458676945527e+00 ,  1.01225799709654e+00 ,  3.74279415810527e+00 ).
+colvars:   Calculating colvar "fitting_group1", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating gradients of colvar "group2".
+colvars:     Done calculating gradients of colvar "group2".
+colvars:     Colvar component no. 1 within colvar "group1" has value (  8.25910067603718e+00 ,  4.17570729520058e-02 , -7.37241123865735e-01 ,  6.86233310578465e+00 , -5.68204970820706e-01 , -5.38955931947489e-01 ,  6.15407623986303e+00 , -3.89256651041783e-01 ,  7.78708742192945e-01 ,  4.91439978702935e+00 , -1.48623102010218e-01 ,  7.35905910616266e-01 ).
+colvars:   Done calculating colvar "group2".
+colvars:   Calculating gradients of colvar "group1".
+colvars:     Done calculating gradients of colvar "group1".
+colvars:   Done calculating colvar "group1".
+colvars:     Colvar component no. 1 within colvar "one" has value ( -2.97375216352616e-01 , -7.46356788846571e-03 ,  9.54731520299612e-01 ).
+colvars:   Calculating gradients of colvar "one".
+colvars:     Calculating fit gradients.
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Colvar component no. 1 within colvar "fitting_group1" has value (  8.25910067603718e+00 ,  4.17570729520058e-02 , -7.37241123865735e-01 ,  6.86233310578465e+00 , -5.68204970820706e-01 , -5.38955931947489e-01 ,  7.02064988657512e+00 , -2.06191346538722e+00 , -9.03579109957654e-01 ,  6.15407623986303e+00 , -3.89256651041783e-01 ,  7.78708742192945e-01 ,  4.91439978702935e+00 , -1.48623102010218e-01 ,  7.35905910616266e-01 ,  6.82633107048891e+00 , -2.76132387923813e-01 ,  1.95052743858925e+00 ,  6.13425997832957e+00 , -2.02550265780395e-01 ,  3.16659320598056e+00 ,  7.11195793669239e+00 , -3.46325495992327e-01 ,  4.36074587971818e+00 ,  5.34085762923080e+00 ,  1.07583744791912e+00 ,  3.36801109733845e+00 ,  4.17458676945527e+00 ,  1.01225799709654e+00 ,  3.74279415810527e+00 ,  5.83830582474785e+00 ,  2.25717890153626e+00 ,  2.97922967102051e+00 ,  5.19865579018808e+00 ,  3.56722170500424e+00 ,  2.90896510948759e+00 ,  6.31513193976290e+00 ,  4.49065881803907e+00 ,  2.31006628798853e+00 ,  3.86124831398321e+00 ,  3.66693664580130e+00 ,  2.03796709771885e+00 ,  2.79749545867389e+00 ,  4.16995519090235e+00 ,  2.45603764179593e+00 ,  3.93145764425614e+00 ,  3.21713147140614e+00 ,  7.32876164373928e-01 ,  2.72447956284919e+00 ,  3.02868839011924e+00 , -8.54879261581896e-02 ,  3.09406236284613e+00 ,  2.66805755434709e+00 , -1.53085811413060e+00 ,  1.56493869037030e+00 ,  2.17347451033929e+00 ,  4.24768650699866e-01 ,  3.85345919387903e-01 ,  2.61366235247257e+00 ,  4.82461270335294e-01 ,  2.07696380666347e+00 ,  1.14254884016557e+00 ,  1.04553746637080e+00 ,  1.18131227060580e+00 ,  1.18719671546719e-01 ,  1.69847359328974e+00 ,  2.06729318897268e+00 , -1.09179940169616e+00 ,  2.03025352172266e+00 ,  5.72960077339100e-01 ,  6.18013592442385e-01 ,  2.96456159475629e+00 , -5.83383313581664e-01 ,  3.53085945103520e-01 ,  3.16715384200455e+00 ,  1.29561687036373e+00 ,  1.36203853191918e+00 ,  3.74264177973402e+00 ,  8.46850384517969e-01 ,  1.98285156306198e+00 ,  5.02809578988427e+00 ,  2.10973305988450e+00 ,  2.73681089296750e+00 ,  5.71605794165702e+00 , -3.48762046412809e-01 ,  2.90752551225505e+00 ,  4.96867528030200e+00 , -1.11920791756658e+00 ,  3.06699078158662e+00 ,  5.87734231670672e+00 , -5.38333623730181e-01 ,  3.51142269226990e+00 ,  3.81520213881713e+00 , -1.49843560791049e+00 ,  4.50654707598769e+00 ,  3.41371229948753e+00 , -7.13294121656643e-01 ,  5.42557666301716e+00 ,  2.47206849802352e+00 , -2.74425913887002e+00 ,  3.93451898443147e+00 ,  2.84179837821152e+00 , -3.81054992169605e+00 ,  4.54277935493174e+00 ,  2.81256821995773e+00 , -2.66484198682084e+00 ,  2.64461123625328e+00 ,  2.36553515139455e+00 , -3.78937150597451e+00 ,  1.81732553101476e+00 ,  2.00393460363141e+00 , -3.36715965222817e+00 ,  8.77401627073931e-01 ,  8.35477650714998e-01 , -4.27482462124773e+00 ,  1.05958388107734e+00 ,  3.21962204538203e+00 , -5.48918404843012e+00 ,  7.76784618642079e-01 ,  3.33442191610955e+00 , -3.36706253375617e+00 ,  7.17851868366844e-01 ,  4.19196428516940e+00 , -3.67556292758813e+00 ,  7.58218748188693e-02 ,  5.46260107999588e+00 , -2.38991324934671e+00 , -3.25296840409072e-01 ,  6.14870951617098e+00 , -4.46749439379339e+00 ,  9.34969453495375e-01 ,  6.42536132477543e+00 , -5.36467953327721e+00 ,  5.86231116048637e-01 ,  7.21375288174230e+00 , -6.28718665126741e+00 ,  3.62919036014076e+00 ,  6.75076513126300e+00 , -6.98266884576581e+00 ,  4.29541408722657e+00 ,  7.49806320906888e+00 , -6.68463458476356e+00 ,  3.16418550162232e+00 ,  5.51356624786938e+00 , -4.11347763262476e+00 ,  2.24859562081623e+00 ,  6.38957541942517e+00 , -4.81143882202094e+00 ,  3.25770940668724e+00 ,  7.25789425619000e+00 , -4.05017605728786e+00 ,  4.54876606599830e+00 ,  7.27143130377330e+00 ).
+colvars:   Calculating gradients of colvar "fitting_group1".
+colvars:     Done calculating gradients of colvar "fitting_group1".
+colvars:   Done calculating colvar "fitting_group1".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Calculating fit gradients.
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value ( -2.97375216352616e-01 , -7.46356788846571e-03 ,  9.54731520299612e-01 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "group1"'s properties.
+colvars:   Colvar "group1" has value (  8.25910067603718e+00 ,  4.17570729520058e-02 , -7.37241123865735e-01 ,  6.86233310578465e+00 , -5.68204970820706e-01 , -5.38955931947489e-01 ,  6.15407623986303e+00 , -3.89256651041783e-01 ,  7.78708742192945e-01 ,  4.91439978702935e+00 , -1.48623102010218e-01 ,  7.35905910616266e-01 ).
+colvars:   Done calculating colvar "group1"'s properties.
+colvars:   Calculating colvar "group2"'s properties.
+colvars:   Colvar "group2" has value (  6.82633107048891e+00 , -2.76132387923813e-01 ,  1.95052743858925e+00 ,  6.13425997832957e+00 , -2.02550265780395e-01 ,  3.16659320598056e+00 ,  5.34085762923080e+00 ,  1.07583744791912e+00 ,  3.36801109733845e+00 ,  4.17458676945527e+00 ,  1.01225799709654e+00 ,  3.74279415810527e+00 ).
+colvars:   Done calculating colvar "group2"'s properties.
+colvars:   Calculating colvar "fitting_group1"'s properties.
+colvars:   Colvar "fitting_group1" has value (  8.25910067603718e+00 ,  4.17570729520058e-02 , -7.37241123865735e-01 ,  6.86233310578465e+00 , -5.68204970820706e-01 , -5.38955931947489e-01 ,  7.02064988657512e+00 , -2.06191346538722e+00 , -9.03579109957654e-01 ,  6.15407623986303e+00 , -3.89256651041783e-01 ,  7.78708742192945e-01 ,  4.91439978702935e+00 , -1.48623102010218e-01 ,  7.35905910616266e-01 ,  6.82633107048891e+00 , -2.76132387923813e-01 ,  1.95052743858925e+00 ,  6.13425997832957e+00 , -2.02550265780395e-01 ,  3.16659320598056e+00 ,  7.11195793669239e+00 , -3.46325495992327e-01 ,  4.36074587971818e+00 ,  5.34085762923080e+00 ,  1.07583744791912e+00 ,  3.36801109733845e+00 ,  4.17458676945527e+00 ,  1.01225799709654e+00 ,  3.74279415810527e+00 ,  5.83830582474785e+00 ,  2.25717890153626e+00 ,  2.97922967102051e+00 ,  5.19865579018808e+00 ,  3.56722170500424e+00 ,  2.90896510948759e+00 ,  6.31513193976290e+00 ,  4.49065881803907e+00 ,  2.31006628798853e+00 ,  3.86124831398321e+00 ,  3.66693664580130e+00 ,  2.03796709771885e+00 ,  2.79749545867389e+00 ,  4.16995519090235e+00 ,  2.45603764179593e+00 ,  3.93145764425614e+00 ,  3.21713147140614e+00 ,  7.32876164373928e-01 ,  2.72447956284919e+00 ,  3.02868839011924e+00 , -8.54879261581896e-02 ,  3.09406236284613e+00 ,  2.66805755434709e+00 , -1.53085811413060e+00 ,  1.56493869037030e+00 ,  2.17347451033929e+00 ,  4.24768650699866e-01 ,  3.85345919387903e-01 ,  2.61366235247257e+00 ,  4.82461270335294e-01 ,  2.07696380666347e+00 ,  1.14254884016557e+00 ,  1.04553746637080e+00 ,  1.18131227060580e+00 ,  1.18719671546719e-01 ,  1.69847359328974e+00 ,  2.06729318897268e+00 , -1.09179940169616e+00 ,  2.03025352172266e+00 ,  5.72960077339100e-01 ,  6.18013592442385e-01 ,  2.96456159475629e+00 , -5.83383313581664e-01 ,  3.53085945103520e-01 ,  3.16715384200455e+00 ,  1.29561687036373e+00 ,  1.36203853191918e+00 ,  3.74264177973402e+00 ,  8.46850384517969e-01 ,  1.98285156306198e+00 ,  5.02809578988427e+00 ,  2.10973305988450e+00 ,  2.73681089296750e+00 ,  5.71605794165702e+00 , -3.48762046412809e-01 ,  2.90752551225505e+00 ,  4.96867528030200e+00 , -1.11920791756658e+00 ,  3.06699078158662e+00 ,  5.87734231670672e+00 , -5.38333623730181e-01 ,  3.51142269226990e+00 ,  3.81520213881713e+00 , -1.49843560791049e+00 ,  4.50654707598769e+00 ,  3.41371229948753e+00 , -7.13294121656643e-01 ,  5.42557666301716e+00 ,  2.47206849802352e+00 , -2.74425913887002e+00 ,  3.93451898443147e+00 ,  2.84179837821152e+00 , -3.81054992169605e+00 ,  4.54277935493174e+00 ,  2.81256821995773e+00 , -2.66484198682084e+00 ,  2.64461123625328e+00 ,  2.36553515139455e+00 , -3.78937150597451e+00 ,  1.81732553101476e+00 ,  2.00393460363141e+00 , -3.36715965222817e+00 ,  8.77401627073931e-01 ,  8.35477650714998e-01 , -4.27482462124773e+00 ,  1.05958388107734e+00 ,  3.21962204538203e+00 , -5.48918404843012e+00 ,  7.76784618642079e-01 ,  3.33442191610955e+00 , -3.36706253375617e+00 ,  7.17851868366844e-01 ,  4.19196428516940e+00 , -3.67556292758813e+00 ,  7.58218748188693e-02 ,  5.46260107999588e+00 , -2.38991324934671e+00 , -3.25296840409072e-01 ,  6.14870951617098e+00 , -4.46749439379339e+00 ,  9.34969453495375e-01 ,  6.42536132477543e+00 , -5.36467953327721e+00 ,  5.86231116048637e-01 ,  7.21375288174230e+00 , -6.28718665126741e+00 ,  3.62919036014076e+00 ,  6.75076513126300e+00 , -6.98266884576581e+00 ,  4.29541408722657e+00 ,  7.49806320906888e+00 , -6.68463458476356e+00 ,  3.16418550162232e+00 ,  5.51356624786938e+00 , -4.11347763262476e+00 ,  2.24859562081623e+00 ,  6.38957541942517e+00 , -4.81143882202094e+00 ,  3.25770940668724e+00 ,  7.25789425619000e+00 , -4.05017605728786e+00 ,  4.54876606599830e+00 ,  7.27143130377330e+00 ).
+colvars:   Done calculating colvar "fitting_group1"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( 65.7687 , 6.57687 , 13.1537 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( 65.7687 , 6.57687 , 13.1537 ) to colvar "one".
+colvars: Adding total bias energy: 56.1514
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "group1".
+colvars:   Done updating colvar "group1".
+colvars:   Updating colvar "group2".
+colvars:   Done updating colvar "group2".
+colvars:   Updating colvar "fitting_group1".
+colvars:   Done updating colvar "fitting_group1".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( 65.7687 , 6.57687 , 13.1537 )
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( -5.19057 , -0.553687 , -1.49789 )
+colvars:   ( -4.45091 , -0.474786 , -1.28444 )
+colvars:   ( -4.45091 , -0.474786 , -1.28444 )
+colvars:   ( -5.92875 , -0.632429 , -1.71091 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.935987 , 0.206459 , 0.643928 )
+colvars:   ( 0.811207 , 0.28054 , 0.668894 )
+colvars:   ( 0.794139 , 0.273363 , 0.649593 )
+colvars:   ( 0.694742 , 0.281008 , 0.602072 )
+colvars:   ( 0.682336 , 0.211041 , 0.503069 )
+colvars:   ( 0.604666 , 0.361898 , 0.656068 )
+colvars:   ( 0.493062 , 0.376268 , 0.610304 )
+colvars:   ( 0.413213 , 0.478209 , 0.697849 )
+colvars:   ( 0.407691 , 0.329348 , 0.499297 )
+colvars:   ( 0.37158 , 0.285524 , 0.420877 )
+colvars:   ( 0.376771 , 0.334951 , 0.488747 )
+colvars:   ( 0.302287 , 0.289832 , 0.386407 )
+colvars:   ( 0.273672 , 0.320373 , 0.409919 )
+colvars:   ( 0.367362 , 0.187239 , 0.289454 )
+colvars:   ( 0.306165 , 0.141576 , 0.194094 )
+colvars:   ( 0.495355 , 0.148652 , 0.312927 )
+colvars:   ( 0.570983 , 0.0528474 , 0.230991 )
+colvars:   ( 0.70598 , 0.0311767 , 0.28072 )
+colvars:   ( 0.580286 , 0.0193091 , 0.192365 )
+colvars:   ( 0.563851 , -0.0490865 , 0.0930919 )
+colvars:   ( 0.602403 , 0.0696111 , 0.271184 )
+colvars:   ( 0.601183 , 0.0525025 , 0.248025 )
+colvars:   ( 0.639588 , 0.12051 , 0.35951 )
+colvars:   ( 0.471617 , 0.0568383 , 0.178693 )
+colvars:   ( 0.464647 , -0.0019918 , 0.0974527 )
+colvars:   ( 0.365203 , 0.125562 , 0.207264 )
+colvars:   ( 0.235389 , 0.134234 , 0.143477 )
+colvars:   ( 0.139882 , 0.224123 , 0.206139 )
+colvars:   ( 0.205716 , 0.0567687 , 0.0246361 )
+colvars:   ( 0.154486 , 0.0185821 , -0.0551404 )
+colvars:   ( 0.240379 , 0.030127 , 0.00974479 )
+colvars:   ( 0.225494 , -0.0459954 , -0.0987711 )
+colvars:   ( 0.261894 , -0.0492736 , -0.0819963 )
+colvars:   ( 0.304083 , -0.136136 , -0.171558 )
+colvars:   ( 0.258192 , -0.192059 , -0.271521 )
+colvars:   ( 0.424329 , -0.15164 , -0.122279 )
+colvars:   ( 0.505251 , -0.230795 , -0.1793 )
+colvars:   ( 0.642111 , -0.233171 , -0.103172 )
+colvars:   ( 0.456315 , -0.235772 , -0.214166 )
+colvars:   ( 0.462138 , -0.30729 , -0.304649 )
+colvars:   ( 0.405744 , -0.158975 , -0.142666 )
+colvars:   ( 0.349546 , -0.15268 , -0.166945 )
+colvars:   ( 0.332587 , -0.0617376 , -0.0574198 )
+colvars:   ( 0.22093 , -0.162244 , -0.253969 )
+colvars:   ( 0.195677 , -0.206515 , -0.326689 )
+colvars:   ( 0.0104263 , -0.210661 , -0.439396 )
+colvars:   ( -0.084433 , -0.229603 , -0.519181 )
+colvars:   ( 0.114849 , -0.262753 , -0.447293 )
+colvars:   ( 0.135367 , -0.119716 , -0.247702 )
+colvars:   ( 0.0108769 , -0.124624 , -0.326226 )
+colvars:   ( -0.0820626 , -0.0400688 , -0.269078 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( 5.19057 , 0.553687 , 1.49789 )
+colvars:   ( 4.45091 , 0.474786 , 1.28444 )
+colvars:   ( 4.45091 , 0.474786 , 1.28444 )
+colvars:   ( 5.92875 , 0.632429 , 1.71091 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( -0.646765 , -0.0856109 , -0.384012 )
+colvars:   ( -0.58196 , -0.173048 , -0.350532 )
+colvars:   ( -0.528587 , -0.149656 , -0.288566 )
+colvars:   ( -0.541701 , -0.202069 , -0.320614 )
+colvars:   ( -0.531541 , -0.139741 , -0.287955 )
+colvars:   ( -0.516571 , -0.29942 , -0.330504 )
+colvars:   ( -0.483223 , -0.342046 , -0.312422 )
+colvars:   ( -0.461211 , -0.455583 , -0.331273 )
+colvars:   ( -0.416834 , -0.304498 , -0.232297 )
+colvars:   ( -0.412564 , -0.277715 , -0.218359 )
+colvars:   ( -0.364215 , -0.298439 , -0.177336 )
+colvars:   ( -0.300355 , -0.259282 , -0.0991682 )
+colvars:   ( -0.248438 , -0.274984 , -0.0527552 )
+colvars:   ( -0.320244 , -0.150118 , -0.0797632 )
+colvars:   ( -0.287614 , -0.119076 , -0.0358451 )
+colvars:   ( -0.376664 , -0.0894993 , -0.1145 )
+colvars:   ( -0.404113 , 0.0144248 , -0.104568 )
+colvars:   ( -0.455936 , 0.0647169 , -0.138416 )
+colvars:   ( -0.444453 , 0.0302562 , -0.139322 )
+colvars:   ( -0.432479 , 0.0903729 , -0.10564 )
+colvars:   ( -0.491569 , -0.0270136 , -0.207225 )
+colvars:   ( -0.528533 , -0.0286201 , -0.244879 )
+colvars:   ( -0.581658 , -0.0979401 , -0.323153 )
+colvars:   ( -0.474658 , -0.0602788 , -0.202255 )
+colvars:   ( -0.482146 , -0.0136302 , -0.192949 )
+colvars:   ( -0.417145 , -0.138821 , -0.172883 )
+colvars:   ( -0.357358 , -0.171835 , -0.124817 )
+colvars:   ( -0.304737 , -0.267183 , -0.106411 )
+colvars:   ( -0.3135 , -0.0946702 , -0.0530102 )
+colvars:   ( -0.300148 , -0.074939 , -0.0325057 )
+colvars:   ( -0.29154 , -0.047142 , -0.0138506 )
+colvars:   ( -0.253712 , 0.0320404 , 0.0526359 )
+colvars:   ( -0.230183 , 0.060005 , 0.0863166 )
+colvars:   ( -0.299757 , 0.123784 , 0.0395259 )
+colvars:   ( -0.271854 , 0.168039 , 0.0834665 )
+colvars:   ( -0.372308 , 0.153418 , -0.022561 )
+colvars:   ( -0.423436 , 0.233975 , -0.0448024 )
+colvars:   ( -0.49766 , 0.257726 , -0.110687 )
+colvars:   ( -0.436707 , 0.212976 , -0.0656826 )
+colvars:   ( -0.441445 , 0.277342 , -0.0472312 )
+colvars:   ( -0.442407 , 0.121347 , -0.104432 )
+colvars:   ( -0.450993 , 0.0894222 , -0.124552 )
+colvars:   ( -0.474448 , -0.00937457 , -0.183694 )
+colvars:   ( -0.381384 , 0.0776191 , -0.0589894 )
+colvars:   ( -0.385363 , 0.105467 , -0.0529413 )
+colvars:   ( -0.21166 , 0.112544 , 0.123836 )
+colvars:   ( -0.160072 , 0.114613 , 0.176324 )
+colvars:   ( -0.238503 , 0.189034 , 0.124486 )
+colvars:   ( -0.315547 , 0.0346126 , -0.00845726 )
+colvars:   ( -0.245837 , 0.0203268 , 0.0563122 )
+colvars:   ( -0.189409 , -0.0675153 , 0.0812428 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 26.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: colvarmodule::end_of_step(), step = 26.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "group1".
+colvars:   End of step for colvar "group2".
+colvars:   End of step for colvar "fitting_group1".
+colvars: ----------------------------------------------------------------------
+colvars: Step 26, atoms_new_colvar_forces = { ( -4.90134830340811e+00 , -4.32838534106888e-01 , -1.23797148234851e+00 ), ( -4.22166551672096e+00 , -3.67294361066177e-01 , -9.66076111553409e-01 ), ( -4.29787238386828e+00 , -3.95846618103073e-01 , -1.00298079083088e+00 ), ( -5.77795036103874e+00 , -5.61128776172026e-01 , -1.49579437993151e+00 ), (  2.65552369057024e-01 ,  1.23707017344092e-01 ,  3.61026525861699e-01 ), (  5.27866578934323e+00 ,  6.16164346414365e-01 ,  1.82345157951742e+00 ), (  4.46075239357411e+00 ,  5.09008069397666e-01 ,  1.58232076279526e+00 ), ( -4.79978613650726e-02 ,  2.26261342476859e-02 ,  3.66575602512266e-01 ), (  4.44176967124551e+00 ,  4.99636295182185e-01 ,  1.55143793146276e+00 ), (  5.88776065054872e+00 ,  6.40238071629797e-01 ,  1.91342600203500e+00 ), (  1.25563953201117e-02 ,  3.65122831702803e-02 ,  3.11411663891079e-01 ), (  1.93131901570776e-03 ,  3.05492085375823e-02 ,  2.87238624822341e-01 ), (  2.52341760514982e-02 ,  4.53888331213753e-02 ,  3.57163324219363e-01 ), (  4.71181684901467e-02 ,  3.71210769891694e-02 ,  2.09690449230305e-01 ), (  1.85503935244117e-02 ,  2.24999200605314e-02 ,  1.58248660998203e-01 ), (  1.18691620709629e-01 ,  5.91532301902236e-02 ,  1.98427428892123e-01 ), (  1.66869107853703e-01 ,  6.72722223839669e-02 ,  1.26422837881091e-01 ), (  2.50044263602652e-01 ,  9.58935654325778e-02 ,  1.42303574511977e-01 ), (  1.35832742955127e-01 ,  4.95652907963995e-02 ,  5.30428277677530e-02 ), (  1.31372715595156e-01 ,  4.12863670414696e-02 , -1.25478450973073e-02 ), (  1.10834429394443e-01 ,  4.25975568390924e-02 ,  6.39590476471605e-02 ), (  7.26502653425661e-02 ,  2.38823552624212e-02 ,  3.14620475251415e-03 ), (  5.79303744930678e-02 ,  2.25696084109297e-02 ,  3.63569311625431e-02 ), ( -3.04073876000827e-03 , -3.44045630873283e-03 , -2.35622234125922e-02 ), ( -1.74993631339265e-02 , -1.56219694704138e-02 , -9.54965949274292e-02 ), ( -5.19416587071601e-02 , -1.32588934206399e-02 ,  3.43804865668219e-02 ), ( -1.21968925985347e-01 , -3.76008008019011e-02 ,  1.86594793017237e-02 ), ( -1.64854509848420e-01 , -4.30598051972382e-02 ,  9.97281777556352e-02 ), ( -1.07783928431990e-01 , -3.79014628017018e-02 , -2.83740304163566e-02 ), ( -1.45662130286669e-01 , -5.63569575602671e-02 , -8.76461169834020e-02 ), ( -5.11608353418905e-02 , -1.70150367783029e-02 , -4.10578440009852e-03 ), ( -2.82181429484682e-02 , -1.39549920990087e-02 , -4.61352529549631e-02 ), (  3.17109978720648e-02 ,  1.07313777416710e-02 ,  4.32031562018576e-03 ), (  4.32647986589957e-03 , -1.23517381398462e-02 , -1.32032505804376e-01 ), ( -1.36622675730687e-02 , -2.40200925147125e-02 , -1.88054283567087e-01 ), (  5.20211908117395e-02 ,  1.77759685189685e-03 , -1.44839809187743e-01 ), (  8.18144971946119e-02 ,  3.18001275358909e-03 , -2.24102147796891e-01 ), (  1.44450751982475e-01 ,  2.45549924434867e-02 , -2.13858668981877e-01 ), (  1.96081985059248e-02 , -2.27958532330345e-02 , -2.79848803768936e-01 ), (  2.06934393004506e-02 , -2.99478881630010e-02 , -3.51880501458444e-01 ), ( -3.66628517639210e-02 , -3.76282206819420e-02 , -2.47098296326837e-01 ), ( -1.01446643061048e-01 , -6.32576371288947e-02 , -2.91497474093415e-01 ), ( -1.41861370342853e-01 , -7.11121497690519e-02 , -2.41113794952804e-01 ), ( -1.60454224762985e-01 , -8.46246900122311e-02 , -3.12958230653173e-01 ), ( -1.89686330106093e-01 , -1.01047855434558e-01 , -3.79630375014570e-01 ), ( -2.01233460291664e-01 , -9.81171667056875e-02 , -3.15560315382003e-01 ), ( -2.44505411686068e-01 , -1.14990326731746e-01 , -3.42856436960405e-01 ), ( -1.23653766302172e-01 , -7.37192713634164e-02 , -3.22806971054668e-01 ), ( -1.80179697047576e-01 , -8.51030518346081e-02 , -2.56159372505237e-01 ), ( -2.34959848327602e-01 , -1.04296723642412e-01 , -2.69914164759479e-01 ), ( -2.71471870539900e-01 , -1.07584103000942e-01 , -1.87835674080815e-01 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 26, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 26, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: getnumatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: Executing script function "cv_getnumatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: getnumactiveatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: Executing script function "cv_getnumactiveatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: getnumactiveatomgroups
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: Executing script function "cv_getnumactiveatomgroups"
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 27
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 27, atoms_ids[size = 51] = { 0, 3, 9, 10, 5, 11, 13, 15, 19, 20, 21, 23, 25, 29, 30, 31, 33, 35, 39, 40, 41, 43, 45, 49, 50, 51, 53, 55, 59, 60, 61, 63, 65, 69, 70, 71, 73, 75, 79, 80, 81, 83, 85, 89, 90, 91, 92, 93, 96, 98, 100 }
+colvars: Step 27, atoms_refcount[size = 51] = { 5, 5, 5, 5, 3, 5, 5, 3, 5, 5, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3 }
+colvars: Step 27, atoms_masses[size = 51] = { 14.007, 12.011, 12.011, 15.999, 12.011, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011, 12.011 }
+colvars: Step 27, atoms_charges[size = 51] = { -0.62, -0.1, 0.51, -0.51, -0.27, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, 0.07, -0.27 }
+colvars: Step 27, atoms_positions[size = 51] = { (  8.25392473243704e+00 ,  4.22763506717783e-02 , -7.33964811094362e-01 ), (  6.85330609540617e+00 , -5.73222733414117e-01 , -5.35043039430192e-01 ), (  6.14793758889599e+00 , -3.85491491024697e-01 ,  7.86629259396274e-01 ), (  4.91119162456391e+00 , -1.48045663681169e-01 ,  7.38323375572400e-01 ), (  7.01535203749725e+00 , -2.06381635889530e+00 , -8.97206548208713e-01 ), (  6.82147581359024e+00 , -2.79842494096914e-01 ,  1.95568616152081e+00 ), (  6.12541129157456e+00 , -2.08579445372828e-01 ,  3.16591907364259e+00 ), (  7.11920452994009e+00 , -3.45209208680255e-01 ,  4.36798290506035e+00 ), (  5.33931486536376e+00 ,  1.07346631358339e+00 ,  3.36906770129338e+00 ), (  4.17748335434935e+00 ,  1.01043167885946e+00 ,  3.75205049727017e+00 ), (  5.83996242946139e+00 ,  2.25614165217745e+00 ,  2.97754417816735e+00 ), (  5.18803371200831e+00 ,  3.56439300374262e+00 ,  2.90427264395260e+00 ), (  6.31278682030528e+00 ,  4.48718193168801e+00 ,  2.30297883289902e+00 ), (  3.86007818050917e+00 ,  3.66069984853279e+00 ,  2.03536695968349e+00 ), (  2.80106427502878e+00 ,  4.17007867900681e+00 ,  2.45085264233098e+00 ), (  3.92668633537448e+00 ,  3.21135139059605e+00 ,  7.34662256057969e-01 ), (  2.73559409674514e+00 ,  3.03718396101823e+00 , -8.18396133359087e-02 ), (  3.10046791929361e+00 ,  2.66260233391187e+00 , -1.53484189859099e+00 ), (  1.55806782248441e+00 ,  2.17837165364119e+00 ,  4.23990219910245e-01 ), (  3.90966682471660e-01 ,  2.61549156173092e+00 ,  4.77048162595421e-01 ), (  2.07642940287190e+00 ,  1.14626556479653e+00 ,  1.04418936403971e+00 ), (  1.18955214262897e+00 ,  1.21097540077628e-01 ,  1.69579939021184e+00 ), (  2.07148676383460e+00 , -1.09170139783296e+00 ,  2.03336886456757e+00 ), (  5.74083444381060e-01 ,  6.17814367178178e-01 ,  2.96441739552478e+00 ), ( -5.83239870189212e-01 ,  3.53854569089529e-01 ,  3.17001185669136e+00 ), (  1.29268717567358e+00 ,  1.36802499737871e+00 ,  3.74325367718469e+00 ), (  8.51662531290306e-01 ,  1.98196151284385e+00 ,  5.02902636009038e+00 ), (  2.10795727843958e+00 ,  2.74294345881718e+00 ,  5.71950307343801e+00 ), ( -3.51380465494013e-01 ,  2.90590727965994e+00 ,  4.96662567680565e+00 ), ( -1.11754635934422e+00 ,  3.06753233047963e+00 ,  5.87758275384854e+00 ), ( -5.41004249476953e-01 ,  3.51052928934131e+00 ,  3.80702706112940e+00 ), ( -1.49131798447236e+00 ,  4.50013366924590e+00 ,  3.41310948361751e+00 ), ( -7.18849617362706e-01 ,  5.42808066275172e+00 ,  2.47348306051379e+00 ), ( -2.74391507090231e+00 ,  3.93976116451634e+00 ,  2.82892247842410e+00 ), ( -3.80912868669978e+00 ,  4.54826517460901e+00 ,  2.81272152384039e+00 ), ( -2.67181385610276e+00 ,  2.63993240683156e+00 ,  2.36185920063368e+00 ), ( -3.79203712233535e+00 ,  1.82126172263691e+00 ,  2.00493708536667e+00 ), ( -3.36452697779479e+00 ,  8.76290545235428e-01 ,  8.28533001648633e-01 ), ( -4.26651678313547e+00 ,  1.05553751337188e+00 ,  3.22484550789925e+00 ), ( -5.48609767217338e+00 ,  7.70398431245772e-01 ,  3.33557934330755e+00 ), ( -3.36843730934644e+00 ,  7.21681435894418e-01 ,  4.18538959592939e+00 ), ( -3.67363375907043e+00 ,  7.83952627655409e-02 ,  5.46885930333576e+00 ), ( -2.38776057883782e+00 , -3.24274265963382e-01 ,  6.14405952976137e+00 ), ( -4.47086570247857e+00 ,  9.28599829856636e-01 ,  6.42355235353585e+00 ), ( -5.36379962330255e+00 ,  5.83302207573987e-01 ,  7.21086622603019e+00 ), ( -6.29498544377212e+00 ,  3.62952728769432e+00 ,  6.75153578478002e+00 ), ( -6.98751438372502e+00 ,  4.29570395973377e+00 ,  7.50160948168672e+00 ), ( -6.67303020010390e+00 ,  3.16282932646508e+00 ,  5.51765282119227e+00 ), ( -4.11095650389687e+00 ,  2.25069892237787e+00 ,  6.39019118562185e+00 ), ( -4.81324504379703e+00 ,  3.26580560272371e+00 ,  7.25708721992280e+00 ), ( -4.04200929478364e+00 ,  4.54919603154869e+00 ,  7.27119176699306e+00 ) }
+colvars: Step 27, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 27, atom_groups_ids[size = 0] = 
+colvars: Step 27, atom_groups_refcount[size = 0] = 
+colvars: Step 27, atom_groups_masses[size = 0] = 
+colvars: Step 27, atom_groups_charges[size = 0] = 
+colvars: Step 27, atom_groups_coms[size = 0] = 
+colvars: Step 27, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 27, volmaps_ids[size = 0] = 
+colvars: Step 27, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 27
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   [3/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = group2, cvc = 0
+colvars:   [2/4]: calc_colvars_items_smp(), first = 3, last = 3, cv = fitting_group1, cvc = 0
+colvars:   Calculating colvar "group2", components 0 through 1.
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   [1/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = group1, cvc = 0
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar "fitting_group1", components 0 through 1.
+colvars:     Colvar component no. 1 within colvar "group2" has value (  6.82147581359024e+00 , -2.79842494096914e-01 ,  1.95568616152081e+00 ,  6.12541129157456e+00 , -2.08579445372828e-01 ,  3.16591907364259e+00 ,  5.33931486536376e+00 ,  1.07346631358339e+00 ,  3.36906770129338e+00 ,  4.17748335434935e+00 ,  1.01043167885946e+00 ,  3.75205049727017e+00 ).
+colvars:   Calculating gradients of colvar "group2".
+colvars:     Done calculating gradients of colvar "group2".
+colvars:   Done calculating colvar "group2".
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar "group1", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:     Colvar component no. 1 within colvar "group1" has value (  8.25392473243704e+00 ,  4.22763506717783e-02 , -7.33964811094362e-01 ,  6.85330609540617e+00 , -5.73222733414117e-01 , -5.35043039430192e-01 ,  6.14793758889599e+00 , -3.85491491024697e-01 ,  7.86629259396274e-01 ,  4.91119162456391e+00 , -1.48045663681169e-01 ,  7.38323375572400e-01 ).
+colvars:   Calculating gradients of colvar "group1".
+colvars:     Done calculating gradients of colvar "group1".
+colvars:   Done calculating colvar "group1".
+colvars:     Colvar component no. 1 within colvar "one" has value ( -2.96466575557498e-01 , -8.83665802952108e-03 ,  9.55002347144801e-01 ).
+colvars:   Calculating gradients of colvar "one".
+colvars:     Calculating fit gradients.
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Colvar component no. 1 within colvar "fitting_group1" has value (  8.25392473243704e+00 ,  4.22763506717783e-02 , -7.33964811094362e-01 ,  6.85330609540617e+00 , -5.73222733414117e-01 , -5.35043039430192e-01 ,  7.01535203749725e+00 , -2.06381635889530e+00 , -8.97206548208713e-01 ,  6.14793758889599e+00 , -3.85491491024697e-01 ,  7.86629259396274e-01 ,  4.91119162456391e+00 , -1.48045663681169e-01 ,  7.38323375572400e-01 ,  6.82147581359024e+00 , -2.79842494096914e-01 ,  1.95568616152081e+00 ,  6.12541129157456e+00 , -2.08579445372828e-01 ,  3.16591907364259e+00 ,  7.11920452994009e+00 , -3.45209208680255e-01 ,  4.36798290506035e+00 ,  5.33931486536376e+00 ,  1.07346631358339e+00 ,  3.36906770129338e+00 ,  4.17748335434935e+00 ,  1.01043167885946e+00 ,  3.75205049727017e+00 ,  5.83996242946139e+00 ,  2.25614165217745e+00 ,  2.97754417816735e+00 ,  5.18803371200831e+00 ,  3.56439300374262e+00 ,  2.90427264395260e+00 ,  6.31278682030528e+00 ,  4.48718193168801e+00 ,  2.30297883289902e+00 ,  3.86007818050917e+00 ,  3.66069984853279e+00 ,  2.03536695968349e+00 ,  2.80106427502878e+00 ,  4.17007867900681e+00 ,  2.45085264233098e+00 ,  3.92668633537448e+00 ,  3.21135139059605e+00 ,  7.34662256057969e-01 ,  2.73559409674514e+00 ,  3.03718396101823e+00 , -8.18396133359087e-02 ,  3.10046791929361e+00 ,  2.66260233391187e+00 , -1.53484189859099e+00 ,  1.55806782248441e+00 ,  2.17837165364119e+00 ,  4.23990219910245e-01 ,  3.90966682471660e-01 ,  2.61549156173092e+00 ,  4.77048162595421e-01 ,  2.07642940287190e+00 ,  1.14626556479653e+00 ,  1.04418936403971e+00 ,  1.18955214262897e+00 ,  1.21097540077628e-01 ,  1.69579939021184e+00 ,  2.07148676383460e+00 , -1.09170139783296e+00 ,  2.03336886456757e+00 ,  5.74083444381060e-01 ,  6.17814367178178e-01 ,  2.96441739552478e+00 , -5.83239870189212e-01 ,  3.53854569089529e-01 ,  3.17001185669136e+00 ,  1.29268717567358e+00 ,  1.36802499737871e+00 ,  3.74325367718469e+00 ,  8.51662531290306e-01 ,  1.98196151284385e+00 ,  5.02902636009038e+00 ,  2.10795727843958e+00 ,  2.74294345881718e+00 ,  5.71950307343801e+00 , -3.51380465494013e-01 ,  2.90590727965994e+00 ,  4.96662567680565e+00 , -1.11754635934422e+00 ,  3.06753233047963e+00 ,  5.87758275384854e+00 , -5.41004249476953e-01 ,  3.51052928934131e+00 ,  3.80702706112940e+00 , -1.49131798447236e+00 ,  4.50013366924590e+00 ,  3.41310948361751e+00 , -7.18849617362706e-01 ,  5.42808066275172e+00 ,  2.47348306051379e+00 , -2.74391507090231e+00 ,  3.93976116451634e+00 ,  2.82892247842410e+00 , -3.80912868669978e+00 ,  4.54826517460901e+00 ,  2.81272152384039e+00 , -2.67181385610276e+00 ,  2.63993240683156e+00 ,  2.36185920063368e+00 , -3.79203712233535e+00 ,  1.82126172263691e+00 ,  2.00493708536667e+00 , -3.36452697779479e+00 ,  8.76290545235428e-01 ,  8.28533001648633e-01 , -4.26651678313547e+00 ,  1.05553751337188e+00 ,  3.22484550789925e+00 , -5.48609767217338e+00 ,  7.70398431245772e-01 ,  3.33557934330755e+00 , -3.36843730934644e+00 ,  7.21681435894418e-01 ,  4.18538959592939e+00 , -3.67363375907043e+00 ,  7.83952627655409e-02 ,  5.46885930333576e+00 , -2.38776057883782e+00 , -3.24274265963382e-01 ,  6.14405952976137e+00 , -4.47086570247857e+00 ,  9.28599829856636e-01 ,  6.42355235353585e+00 , -5.36379962330255e+00 ,  5.83302207573987e-01 ,  7.21086622603019e+00 , -6.29498544377212e+00 ,  3.62952728769432e+00 ,  6.75153578478002e+00 , -6.98751438372502e+00 ,  4.29570395973377e+00 ,  7.50160948168672e+00 , -6.67303020010390e+00 ,  3.16282932646508e+00 ,  5.51765282119227e+00 , -4.11095650389687e+00 ,  2.25069892237787e+00 ,  6.39019118562185e+00 , -4.81324504379703e+00 ,  3.26580560272371e+00 ,  7.25708721992280e+00 , -4.04200929478364e+00 ,  4.54919603154869e+00 ,  7.27119176699306e+00 ).
+colvars:     ( 0 , 0 , 0 )
+colvars:   Calculating gradients of colvar "fitting_group1".
+colvars:     Done calculating gradients of colvar "fitting_group1".
+colvars:   Done calculating colvar "fitting_group1".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Calculating fit gradients.
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value ( -2.96466575557498e-01 , -8.83665802952108e-03 ,  9.55002347144801e-01 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "group1"'s properties.
+colvars:   Colvar "group1" has value (  8.25392473243704e+00 ,  4.22763506717783e-02 , -7.33964811094362e-01 ,  6.85330609540617e+00 , -5.73222733414117e-01 , -5.35043039430192e-01 ,  6.14793758889599e+00 , -3.85491491024697e-01 ,  7.86629259396274e-01 ,  4.91119162456391e+00 , -1.48045663681169e-01 ,  7.38323375572400e-01 ).
+colvars:   Done calculating colvar "group1"'s properties.
+colvars:   Calculating colvar "group2"'s properties.
+colvars:   Colvar "group2" has value (  6.82147581359024e+00 , -2.79842494096914e-01 ,  1.95568616152081e+00 ,  6.12541129157456e+00 , -2.08579445372828e-01 ,  3.16591907364259e+00 ,  5.33931486536376e+00 ,  1.07346631358339e+00 ,  3.36906770129338e+00 ,  4.17748335434935e+00 ,  1.01043167885946e+00 ,  3.75205049727017e+00 ).
+colvars:   Done calculating colvar "group2"'s properties.
+colvars:   Calculating colvar "fitting_group1"'s properties.
+colvars:   Colvar "fitting_group1" has value (  8.25392473243704e+00 ,  4.22763506717783e-02 , -7.33964811094362e-01 ,  6.85330609540617e+00 , -5.73222733414117e-01 , -5.35043039430192e-01 ,  7.01535203749725e+00 , -2.06381635889530e+00 , -8.97206548208713e-01 ,  6.14793758889599e+00 , -3.85491491024697e-01 ,  7.86629259396274e-01 ,  4.91119162456391e+00 , -1.48045663681169e-01 ,  7.38323375572400e-01 ,  6.82147581359024e+00 , -2.79842494096914e-01 ,  1.95568616152081e+00 ,  6.12541129157456e+00 , -2.08579445372828e-01 ,  3.16591907364259e+00 ,  7.11920452994009e+00 , -3.45209208680255e-01 ,  4.36798290506035e+00 ,  5.33931486536376e+00 ,  1.07346631358339e+00 ,  3.36906770129338e+00 ,  4.17748335434935e+00 ,  1.01043167885946e+00 ,  3.75205049727017e+00 ,  5.83996242946139e+00 ,  2.25614165217745e+00 ,  2.97754417816735e+00 ,  5.18803371200831e+00 ,  3.56439300374262e+00 ,  2.90427264395260e+00 ,  6.31278682030528e+00 ,  4.48718193168801e+00 ,  2.30297883289902e+00 ,  3.86007818050917e+00 ,  3.66069984853279e+00 ,  2.03536695968349e+00 ,  2.80106427502878e+00 ,  4.17007867900681e+00 ,  2.45085264233098e+00 ,  3.92668633537448e+00 ,  3.21135139059605e+00 ,  7.34662256057969e-01 ,  2.73559409674514e+00 ,  3.03718396101823e+00 , -8.18396133359087e-02 ,  3.10046791929361e+00 ,  2.66260233391187e+00 , -1.53484189859099e+00 ,  1.55806782248441e+00 ,  2.17837165364119e+00 ,  4.23990219910245e-01 ,  3.90966682471660e-01 ,  2.61549156173092e+00 ,  4.77048162595421e-01 ,  2.07642940287190e+00 ,  1.14626556479653e+00 ,  1.04418936403971e+00 ,  1.18955214262897e+00 ,  1.21097540077628e-01 ,  1.69579939021184e+00 ,  2.07148676383460e+00 , -1.09170139783296e+00 ,  2.03336886456757e+00 ,  5.74083444381060e-01 ,  6.17814367178178e-01 ,  2.96441739552478e+00 , -5.83239870189212e-01 ,  3.53854569089529e-01 ,  3.17001185669136e+00 ,  1.29268717567358e+00 ,  1.36802499737871e+00 ,  3.74325367718469e+00 ,  8.51662531290306e-01 ,  1.98196151284385e+00 ,  5.02902636009038e+00 ,  2.10795727843958e+00 ,  2.74294345881718e+00 ,  5.71950307343801e+00 , -3.51380465494013e-01 ,  2.90590727965994e+00 ,  4.96662567680565e+00 , -1.11754635934422e+00 ,  3.06753233047963e+00 ,  5.87758275384854e+00 , -5.41004249476953e-01 ,  3.51052928934131e+00 ,  3.80702706112940e+00 , -1.49131798447236e+00 ,  4.50013366924590e+00 ,  3.41310948361751e+00 , -7.18849617362706e-01 ,  5.42808066275172e+00 ,  2.47348306051379e+00 , -2.74391507090231e+00 ,  3.93976116451634e+00 ,  2.82892247842410e+00 , -3.80912868669978e+00 ,  4.54826517460901e+00 ,  2.81272152384039e+00 , -2.67181385610276e+00 ,  2.63993240683156e+00 ,  2.36185920063368e+00 , -3.79203712233535e+00 ,  1.82126172263691e+00 ,  2.00493708536667e+00 , -3.36452697779479e+00 ,  8.76290545235428e-01 ,  8.28533001648633e-01 , -4.26651678313547e+00 ,  1.05553751337188e+00 ,  3.22484550789925e+00 , -5.48609767217338e+00 ,  7.70398431245772e-01 ,  3.33557934330755e+00 , -3.36843730934644e+00 ,  7.21681435894418e-01 ,  4.18538959592939e+00 , -3.67363375907043e+00 ,  7.83952627655409e-02 ,  5.46885930333576e+00 , -2.38776057883782e+00 , -3.24274265963382e-01 ,  6.14405952976137e+00 , -4.47086570247857e+00 ,  9.28599829856636e-01 ,  6.42355235353585e+00 , -5.36379962330255e+00 ,  5.83302207573987e-01 ,  7.21086622603019e+00 , -6.29498544377212e+00 ,  3.62952728769432e+00 ,  6.75153578478002e+00 , -6.98751438372502e+00 ,  4.29570395973377e+00 ,  7.50160948168672e+00 , -6.67303020010390e+00 ,  3.16282932646508e+00 ,  5.51765282119227e+00 , -4.11095650389687e+00 ,  2.25069892237787e+00 ,  6.39019118562185e+00 , -4.81324504379703e+00 ,  3.26580560272371e+00 ,  7.25708721992280e+00 , -4.04200929478364e+00 ,  4.54919603154869e+00 ,  7.27119176699306e+00 ).
+colvars:   Done calculating colvar "fitting_group1"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( 65.7313 , 6.57313 , 13.1463 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( 65.7313 , 6.57313 , 13.1463 ) to colvar "one".
+colvars: Adding total bias energy: 56.0971
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "group1".
+colvars:   Done updating colvar "group1".
+colvars:   Updating colvar "group2".
+colvars:   Done updating colvar "group2".
+colvars:   Updating colvar "fitting_group1".
+colvars:   Done updating colvar "fitting_group1".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( 65.7313 , 6.57313 , 13.1463 )
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( -5.19189 , -0.552461 , -1.49409 )
+colvars:   ( -4.45204 , -0.473736 , -1.28118 )
+colvars:   ( -4.45204 , -0.473736 , -1.28118 )
+colvars:   ( -5.93025 , -0.63103 , -1.70657 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.93535 , 0.206502 , 0.642814 )
+colvars:   ( 0.810728 , 0.280502 , 0.667712 )
+colvars:   ( 0.793651 , 0.273341 , 0.648447 )
+colvars:   ( 0.694429 , 0.280918 , 0.600981 )
+colvars:   ( 0.68204 , 0.210981 , 0.502152 )
+colvars:   ( 0.604481 , 0.361727 , 0.654861 )
+colvars:   ( 0.493039 , 0.376038 , 0.609153 )
+colvars:   ( 0.413302 , 0.477894 , 0.696524 )
+colvars:   ( 0.407766 , 0.329118 , 0.498328 )
+colvars:   ( 0.371715 , 0.285295 , 0.420037 )
+colvars:   ( 0.37686 , 0.334723 , 0.487796 )
+colvars:   ( 0.302457 , 0.289608 , 0.385625 )
+colvars:   ( 0.273851 , 0.32014 , 0.409095 )
+colvars:   ( 0.367443 , 0.187094 , 0.288858 )
+colvars:   ( 0.306328 , 0.14143 , 0.193655 )
+colvars:   ( 0.495265 , 0.148577 , 0.312317 )
+colvars:   ( 0.570791 , 0.0528502 , 0.230542 )
+colvars:   ( 0.705601 , 0.0312475 , 0.280212 )
+colvars:   ( 0.58011 , 0.0193161 , 0.191981 )
+colvars:   ( 0.563698 , -0.0490518 , 0.0928808 )
+colvars:   ( 0.602221 , 0.0695874 , 0.27066 )
+colvars:   ( 0.60103 , 0.0524704 , 0.247537 )
+colvars:   ( 0.639405 , 0.120446 , 0.358828 )
+colvars:   ( 0.471642 , 0.0567505 , 0.178299 )
+colvars:   ( 0.464693 , -0.00205918 , 0.0972 )
+colvars:   ( 0.365361 , 0.125404 , 0.206799 )
+colvars:   ( 0.235721 , 0.13402 , 0.143098 )
+colvars:   ( 0.140331 , 0.223832 , 0.205631 )
+colvars:   ( 0.206071 , 0.0565921 , 0.0244659 )
+colvars:   ( 0.15492 , 0.0183989 , -0.0551817 )
+colvars:   ( 0.240662 , 0.0299928 , 0.00961332 )
+colvars:   ( 0.225779 , -0.0460863 , -0.0987095 )
+colvars:   ( 0.262101 , -0.0493315 , -0.0819511 )
+colvars:   ( 0.304275 , -0.136157 , -0.171353 )
+colvars:   ( 0.258443 , -0.19207 , -0.271148 )
+colvars:   ( 0.424373 , -0.151614 , -0.122139 )
+colvars:   ( 0.5052 , -0.230706 , -0.179044 )
+colvars:   ( 0.641884 , -0.233031 , -0.103024 )
+colvars:   ( 0.456356 , -0.235714 , -0.213864 )
+colvars:   ( 0.462177 , -0.307198 , -0.304186 )
+colvars:   ( 0.405869 , -0.158986 , -0.142505 )
+colvars:   ( 0.349771 , -0.152731 , -0.166757 )
+colvars:   ( 0.332852 , -0.0618516 , -0.0574335 )
+colvars:   ( 0.221321 , -0.162337 , -0.253652 )
+colvars:   ( 0.196116 , -0.206604 , -0.326251 )
+colvars:   ( 0.0110507 , -0.210784 , -0.438785 )
+colvars:   ( -0.0836857 , -0.229751 , -0.518447 )
+colvars:   ( 0.115321 , -0.2628 , -0.446644 )
+colvars:   ( 0.135851 , -0.119851 , -0.24741 )
+colvars:   ( 0.0115201 , -0.124801 , -0.32582 )
+colvars:   ( -0.0813092 , -0.0403172 , -0.26879 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( 5.19189 , 0.552461 , 1.49409 )
+colvars:   ( 4.45204 , 0.473736 , 1.28118 )
+colvars:   ( 4.45204 , 0.473736 , 1.28118 )
+colvars:   ( 5.93025 , 0.63103 , 1.70657 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( -0.646438 , -0.0856051 , -0.383247 )
+colvars:   ( -0.5817 , -0.173176 , -0.349543 )
+colvars:   ( -0.528123 , -0.149712 , -0.287416 )
+colvars:   ( -0.541601 , -0.20225 , -0.319685 )
+colvars:   ( -0.531429 , -0.139818 , -0.287202 )
+colvars:   ( -0.516623 , -0.299769 , -0.329424 )
+colvars:   ( -0.483452 , -0.342474 , -0.311382 )
+colvars:   ( -0.461577 , -0.456204 , -0.330017 )
+colvars:   ( -0.417004 , -0.304843 , -0.231285 )
+colvars:   ( -0.412823 , -0.278025 , -0.21752 )
+colvars:   ( -0.364227 , -0.298746 , -0.176156 )
+colvars:   ( -0.300286 , -0.259503 , -0.0980001 )
+colvars:   ( -0.248207 , -0.275201 , -0.0513497 )
+colvars:   ( -0.320073 , -0.150156 , -0.0788332 )
+colvars:   ( -0.287473 , -0.119059 , -0.0350276 )
+colvars:   ( -0.376376 , -0.0894403 , -0.113657 )
+colvars:   ( -0.403729 , 0.0146557 , -0.103955 )
+colvars:   ( -0.455391 , 0.0650334 , -0.137812 )
+colvars:   ( -0.444234 , 0.0304862 , -0.138945 )
+colvars:   ( -0.432251 , 0.0907039 , -0.105435 )
+colvars:   ( -0.491508 , -0.0269036 , -0.206855 )
+colvars:   ( -0.528652 , -0.02854 , -0.244707 )
+colvars:   ( -0.581915 , -0.0979989 , -0.322933 )
+colvars:   ( -0.474911 , -0.060251 , -0.202103 )
+colvars:   ( -0.482457 , -0.0135345 , -0.193003 )
+colvars:   ( -0.417445 , -0.138912 , -0.172515 )
+colvars:   ( -0.357764 , -0.171976 , -0.124435 )
+colvars:   ( -0.30518 , -0.26747 , -0.105752 )
+colvars:   ( -0.313786 , -0.0946636 , -0.0527228 )
+colvars:   ( -0.300526 , -0.0749067 , -0.0323683 )
+colvars:   ( -0.291616 , -0.0470318 , -0.0134824 )
+colvars:   ( -0.253652 , 0.0323018 , 0.052917 )
+colvars:   ( -0.229901 , 0.0603401 , 0.0867526 )
+colvars:   ( -0.29968 , 0.124185 , 0.0395245 )
+colvars:   ( -0.271782 , 0.168518 , 0.0833345 )
+colvars:   ( -0.372215 , 0.153851 , -0.0226655 )
+colvars:   ( -0.423343 , 0.234527 , -0.0451751 )
+colvars:   ( -0.497508 , 0.258305 , -0.111101 )
+colvars:   ( -0.436825 , 0.213469 , -0.0662159 )
+colvars:   ( -0.441568 , 0.277938 , -0.0479697 )
+colvars:   ( -0.442705 , 0.121672 , -0.104873 )
+colvars:   ( -0.451502 , 0.0896716 , -0.125118 )
+colvars:   ( -0.475121 , -0.00930739 , -0.184135 )
+colvars:   ( -0.381949 , 0.0778601 , -0.0595491 )
+colvars:   ( -0.386024 , 0.105742 , -0.0536875 )
+colvars:   ( -0.212049 , 0.112899 , 0.123419 )
+colvars:   ( -0.160502 , 0.11498 , 0.17588 )
+colvars:   ( -0.238705 , 0.189526 , 0.124018 )
+colvars:   ( -0.316055 , 0.0348052 , -0.00879985 )
+colvars:   ( -0.246388 , 0.0205083 , 0.0559968 )
+colvars:   ( -0.189972 , -0.0674639 , 0.0812087 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 27.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: colvarmodule::end_of_step(), step = 27.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "group1".
+colvars:   End of step for colvar "group2".
+colvars:   End of step for colvar "fitting_group1".
+colvars: ----------------------------------------------------------------------
+colvars: Step 27, atoms_new_colvar_forces = { ( -4.90297655930186e+00 , -4.31564598362340e-01 , -1.23451929484002e+00 ), ( -4.22301490947878e+00 , -3.66409523998744e-01 , -9.63009441633488e-01 ), ( -4.29921507948663e+00 , -3.95067683893615e-01 , -9.99882446130243e-01 ), ( -5.77963954597886e+00 , -5.59866521172678e-01 , -1.49161677631946e+00 ), (  2.65527260322840e-01 ,  1.23628653485763e-01 ,  3.61031590181063e-01 ), (  5.27974646954245e+00 ,  6.14419419153178e-01 ,  1.81952345279918e+00 ), (  4.46162967145464e+00 ,  5.07299643765269e-01 ,  1.57894916998740e+00 ), ( -4.82743241495473e-02 ,  2.16895511471460e-02 ,  3.66507217577568e-01 ), (  4.44280460194297e+00 ,  4.98010304535323e-01 ,  1.54822165188190e+00 ), (  5.88914188343682e+00 ,  6.38299694509511e-01 ,  1.90908373748824e+00 ), (  1.26336184694665e-02 ,  3.59767195402972e-02 ,  3.11639976954039e-01 ), (  2.17048365549943e-03 ,  3.01047401153576e-02 ,  2.87625220041250e-01 ), (  2.56442106990420e-02 ,  4.49384889127548e-02 ,  3.57745367438639e-01 ), (  4.73700704272918e-02 ,  3.69376612171887e-02 ,  2.10025072640884e-01 ), (  1.88551353404702e-02 ,  2.23707320686415e-02 ,  1.58627286028723e-01 ), (  1.18888812289482e-01 ,  5.91366857630878e-02 ,  1.98659980139205e-01 ), (  1.67062115254590e-01 ,  6.75058472539935e-02 ,  1.26587327234455e-01 ), (  2.50209738909345e-01 ,  9.62809572487406e-02 ,  1.42400655013567e-01 ), (  1.35876110676286e-01 ,  4.98023324542390e-02 ,  5.30360938215380e-02 ), (  1.31446564035049e-01 ,  4.16520495316130e-02 , -1.25541724310451e-02 ), (  1.10713057823198e-01 ,  4.26837708917003e-02 ,  6.38048341305867e-02 ), (  7.23778528572883e-02 ,  2.39303788995603e-02 ,  2.82976345134767e-03 ), (  5.74897230395530e-02 ,  2.24466943149810e-02 ,  3.58948369294677e-02 ), ( -3.26894775493036e-03 , -3.50056963281915e-03 , -2.38040628525799e-02 ), ( -1.77640583668389e-02 , -1.55936516353163e-02 , -9.58035098578173e-02 ), ( -5.20833412153556e-02 , -1.35084208200437e-02 ,  3.42836272455017e-02 ), ( -1.22042937854008e-01 , -3.79561229325308e-02 ,  1.86633568178097e-02 ), ( -1.64848403067069e-01 , -4.36375536383752e-02 ,  9.98787618112569e-02 ), ( -1.07715082816831e-01 , -3.80714707276125e-02 , -2.82569356268102e-02 ), ( -1.45605860021386e-01 , -5.65078001143671e-02 , -8.75500698611540e-02 ), ( -5.09543775943533e-02 , -1.70389294955693e-02 , -3.86905163471307e-03 ), ( -2.78734948133564e-02 , -1.37845437989526e-02 , -4.57925150521701e-02 ), (  3.22006418712004e-02 ,  1.10085934876183e-02 ,  4.80151016462491e-03 ), (  4.59496470661985e-03 , -1.19722673451992e-02 , -1.31828992832570e-01 ), ( -1.33389425313040e-02 , -2.35517859756418e-02 , -1.87813085650682e-01 ), (  5.21575656499301e-02 ,  2.23728617328495e-03 , -1.44804100200169e-01 ), (  8.18565414688788e-02 ,  3.82166798429712e-03 , -2.24219191277604e-01 ), (  1.44375534846891e-01 ,  2.52741958145053e-02 , -2.14125341398563e-01 ), (  1.95305507393448e-02 , -2.22452771279715e-02 , -2.80079983418342e-01 ), (  2.06084758356913e-02 , -2.92594854232303e-02 , -3.52156060929541e-01 ), ( -3.68362960553995e-02 , -3.73144996840226e-02 , -2.47378100856292e-01 ), ( -1.01731162781690e-01 , -6.30591699462869e-02 , -2.91875472071768e-01 ), ( -1.42269404346626e-01 , -7.11589608638280e-02 , -2.41568713100870e-01 ), ( -1.60628454636257e-01 , -8.44766596906788e-02 , -3.13201406497748e-01 ), ( -1.89908259778623e-01 , -1.00861169075825e-01 , -3.79938925588426e-01 ), ( -2.00998302938112e-01 , -9.78840980049558e-02 , -3.15365899917112e-01 ), ( -2.44187218124645e-01 , -1.14771105738640e-01 , -3.42566792240620e-01 ), ( -1.23384003562032e-01 , -7.32744448733386e-02 , -3.22625351507596e-01 ), ( -1.80203911027726e-01 , -8.50461141373376e-02 , -2.56210337503168e-01 ), ( -2.34868063876506e-01 , -1.04292605055861e-01 , -2.69823037582932e-01 ), ( -2.71280713736117e-01 , -1.07781035102270e-01 , -1.87581420964736e-01 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 27, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 27, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: getnumatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: Executing script function "cv_getnumatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: getnumactiveatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: Executing script function "cv_getnumactiveatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: getnumactiveatomgroups
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: Executing script function "cv_getnumactiveatomgroups"
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 28
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 28, atoms_ids[size = 51] = { 0, 3, 9, 10, 5, 11, 13, 15, 19, 20, 21, 23, 25, 29, 30, 31, 33, 35, 39, 40, 41, 43, 45, 49, 50, 51, 53, 55, 59, 60, 61, 63, 65, 69, 70, 71, 73, 75, 79, 80, 81, 83, 85, 89, 90, 91, 92, 93, 96, 98, 100 }
+colvars: Step 28, atoms_refcount[size = 51] = { 5, 5, 5, 5, 3, 5, 5, 3, 5, 5, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3 }
+colvars: Step 28, atoms_masses[size = 51] = { 14.007, 12.011, 12.011, 15.999, 12.011, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011, 12.011 }
+colvars: Step 28, atoms_charges[size = 51] = { -0.62, -0.1, 0.51, -0.51, -0.27, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, 0.07, -0.27 }
+colvars: Step 28, atoms_positions[size = 51] = { (  8.24806061998922e+00 ,  4.27817338562571e-02 , -7.30563764400409e-01 ), (  6.84561335002554e+00 , -5.78812053257388e-01 , -5.31817982543653e-01 ), (  6.13969365199301e+00 , -3.80255146195349e-01 ,  7.93962234555889e-01 ), (  4.90878093983634e+00 , -1.47986248793553e-01 ,  7.40907930091750e-01 ), (  7.01031857100853e+00 , -2.06592459884321e+00 , -8.90376877361532e-01 ), (  6.81710596773214e+00 , -2.83852141625931e-01 ,  1.95986849722660e+00 ), (  6.11669331010497e+00 , -2.14120585377203e-01 ,  3.16753216458447e+00 ), (  7.12637116076117e+00 , -3.44508860897163e-01 ,  4.37487022681369e+00 ), (  5.33651908518604e+00 ,  1.07141871179348e+00 ,  3.36958535708554e+00 ), (  4.18054672132406e+00 ,  1.00874316253316e+00 ,  3.76159044724664e+00 ), (  5.84218996743558e+00 ,  2.25490858291028e+00 ,  2.97583907708979e+00 ), (  5.17727606260770e+00 ,  3.56103383921320e+00 ,  2.89910876229602e+00 ), (  6.30994169685273e+00 ,  4.48299385729493e+00 ,  2.29697704996517e+00 ), (  3.85937142086407e+00 ,  3.65476800818372e+00 ,  2.03242241887767e+00 ), (  2.80520731119718e+00 ,  4.16980990587374e+00 ,  2.44577776086260e+00 ), (  3.92168837067129e+00 ,  3.20513239434971e+00 ,  7.37110387602193e-01 ), (  2.74551095179179e+00 ,  3.04637900756662e+00 , -7.83395650577801e-02 ), (  3.10651351184068e+00 ,  2.65802010971575e+00 , -1.53820581896094e+00 ), (  1.55291908343130e+00 ,  2.18526376293626e+00 ,  4.23646231165986e-01 ), (  3.97023085359059e-01 ,  2.61653681210940e+00 ,  4.71528039126549e-01 ), (  2.07408053148835e+00 ,  1.14713474881058e+00 ,  1.04385983224942e+00 ), (  1.19955193319812e+00 ,  1.24564427667697e-01 ,  1.69227225709674e+00 ), (  2.07553838430586e+00 , -1.09189218971752e+00 ,  2.03601799284642e+00 ), (  5.74823989510068e-01 ,  6.17290818940561e-01 ,  2.96300100013889e+00 ), ( -5.83898258154936e-01 ,  3.54630202666306e-01 ,  3.17338193171358e+00 ), (  1.29020966581429e+00 ,  1.37479271877028e+00 ,  3.74551657544280e+00 ), (  8.57517755667383e-01 ,  1.98097267107643e+00 ,  5.03021891991004e+00 ), (  2.10406883090063e+00 ,  2.74847213498538e+00 ,  5.72218933392951e+00 ), ( -3.53830914026017e-01 ,  2.90422784614850e+00 ,  4.96357786386462e+00 ), ( -1.11639515743135e+00 ,  3.06805024433165e+00 ,  5.87851704282217e+00 ), ( -5.42819948952781e-01 ,  3.50974182912348e+00 ,  3.79836330023223e+00 ), ( -1.48379373747290e+00 ,  4.49409089265994e+00 ,  3.41337438050243e+00 ), ( -7.25068428095970e-01 ,  5.43094844567604e+00 ,  2.47504725896066e+00 ), ( -2.74419589737474e+00 ,  3.94343705131208e+00 ,  2.81527629901103e+00 ), ( -3.80764989378887e+00 ,  4.55386775866711e+00 ,  2.81289844042620e+00 ), ( -2.67846005853101e+00 ,  2.63639340040332e+00 ,  2.35893527799379e+00 ), ( -3.79488408376771e+00 ,  1.82427471834219e+00 ,  2.00553854828854e+00 ), ( -3.36207299177903e+00 ,  8.75851608815310e-01 ,  8.21469624610845e-01 ), ( -4.25970519633382e+00 ,  1.05112692742183e+00 ,  3.23029437542200e+00 ), ( -5.48205487497069e+00 ,  7.64253587136305e-01 ,  3.33686201327005e+00 ), ( -3.36966131575411e+00 ,  7.24816832000888e-01 ,  4.17880261487107e+00 ), ( -3.67207461868132e+00 ,  7.98819122703938e-02 ,  5.47420527196600e+00 ), ( -2.38493540889624e+00 , -3.22269513423801e-01 ,  6.13950212616605e+00 ), ( -4.47466027138304e+00 ,  9.24168826467613e-01 ,  6.42215542008482e+00 ), ( -5.36261681826659e+00 ,  5.79896591202222e-01 ,  7.20749397034283e+00 ), ( -6.30136810957071e+00 ,  3.62863215113119e+00 ,  6.75199664585806e+00 ), ( -6.99291556511097e+00 ,  4.29626870478854e+00 ,  7.50509315120895e+00 ), ( -6.66170596291076e+00 ,  3.16206566291018e+00 ,  5.52233572516693e+00 ), ( -4.10889386711924e+00 ,  2.25260742398120e+00 ,  6.39175665473791e+00 ), ( -4.81482104509748e+00 ,  3.27289024772811e+00 ,  7.25500513526501e+00 ), ( -4.03435454731309e+00 ,  4.55168732224255e+00 ,  7.27146621538718e+00 ) }
+colvars: Step 28, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 28, atom_groups_ids[size = 0] = 
+colvars: Step 28, atom_groups_refcount[size = 0] = 
+colvars: Step 28, atom_groups_masses[size = 0] = 
+colvars: Step 28, atom_groups_charges[size = 0] = 
+colvars: Step 28, atom_groups_coms[size = 0] = 
+colvars: Step 28, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 28, volmaps_ids[size = 0] = 
+colvars: Step 28, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 28
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   [2/4]: calc_colvars_items_smp(), first = 3, last = 3, cv = fitting_group1, cvc = 0
+colvars:   Calculating colvar "fitting_group1", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar components.
+colvars:   [1/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = group1, cvc = 0
+colvars:   [3/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = group2, cvc = 0
+colvars:   Calculating colvar "group2", components 0 through 1.
+colvars:   Calculating colvar "group1", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar components.
+colvars:     Colvar component no. 1 within colvar "group1" has value (  8.24806061998922e+00 ,  4.27817338562571e-02 , -7.30563764400409e-01 ,  6.84561335002554e+00 , -5.78812053257388e-01 , -5.31817982543653e-01 ,  6.13969365199301e+00 , -3.80255146195349e-01 ,  7.93962234555889e-01 ,  4.90878093983634e+00 , -1.47986248793553e-01 ,  7.40907930091750e-01 ).
+colvars:     Colvar component no. 1 within colvar "group2" has value (  6.81710596773214e+00 , -2.83852141625931e-01 ,  1.95986849722660e+00 ,  6.11669331010497e+00 , -2.14120585377203e-01 ,  3.16753216458447e+00 ,  5.33651908518604e+00 ,  1.07141871179348e+00 ,  3.36958535708554e+00 ,  4.18054672132406e+00 ,  1.00874316253316e+00 ,  3.76159044724664e+00 ).
+colvars:   Calculating gradients of colvar "group2".
+colvars:     Colvar component no. 1 within colvar "fitting_group1" has value (  8.24806061998922e+00 ,  4.27817338562571e-02 , -7.30563764400409e-01 ,  6.84561335002554e+00 , -5.78812053257388e-01 , -5.31817982543653e-01 ,  7.01031857100853e+00 , -2.06592459884321e+00 , -8.90376877361532e-01 ,  6.13969365199301e+00 , -3.80255146195349e-01 ,  7.93962234555889e-01 ,  4.90878093983634e+00 , -1.47986248793553e-01 ,  7.40907930091750e-01 ,  6.81710596773214e+00 , -2.83852141625931e-01 ,  1.95986849722660e+00 ,  6.11669331010497e+00 , -2.14120585377203e-01 ,  3.16753216458447e+00 ,  7.12637116076117e+00 , -3.44508860897163e-01 ,  4.37487022681369e+00 ,  5.33651908518604e+00 ,  1.07141871179348e+00 ,  3.36958535708554e+00 ,  4.18054672132406e+00 ,  1.00874316253316e+00 ,  3.76159044724664e+00 ,  5.84218996743558e+00 ,  2.25490858291028e+00 ,  2.97583907708979e+00 ,  5.17727606260770e+00 ,  3.56103383921320e+00 ,  2.89910876229602e+00 ,  6.30994169685273e+00 ,  4.48299385729493e+00 ,  2.29697704996517e+00 ,  3.85937142086407e+00 ,  3.65476800818372e+00 ,  2.03242241887767e+00 ,  2.80520731119718e+00 ,  4.16980990587374e+00 ,  2.44577776086260e+00 ,  3.92168837067129e+00 ,  3.20513239434971e+00 ,  7.37110387602193e-01 ,  2.74551095179179e+00 ,  3.04637900756662e+00 , -7.83395650577801e-02 ,  3.10651351184068e+00 ,  2.65802010971575e+00 , -1.53820581896094e+00 ,  1.55291908343130e+00 ,  2.18526376293626e+00 ,  4.23646231165986e-01 ,  3.97023085359059e-01 ,  2.61653681210940e+00 ,  4.71528039126549e-01 ,  2.07408053148835e+00 ,  1.14713474881058e+00 ,  1.04385983224942e+00 ,  1.19955193319812e+00 ,  1.24564427667697e-01 ,  1.69227225709674e+00 ,  2.07553838430586e+00 , -1.09189218971752e+00 ,  2.03601799284642e+00 ,  5.74823989510068e-01 ,  6.17290818940561e-01 ,  2.96300100013889e+00 , -5.83898258154936e-01 ,  3.54630202666306e-01 ,  3.17338193171358e+00 ,  1.29020966581429e+00 ,  1.37479271877028e+00 ,  3.74551657544280e+00 ,  8.57517755667383e-01 ,  1.98097267107643e+00 ,  5.03021891991004e+00 ,  2.10406883090063e+00 ,  2.74847213498538e+00 ,  5.72218933392951e+00 , -3.53830914026017e-01 ,  2.90422784614850e+00 ,  4.96357786386462e+00 , -1.11639515743135e+00 ,  3.06805024433165e+00 ,  5.87851704282217e+00 , -5.42819948952781e-01 ,  3.50974182912348e+00 ,  3.79836330023223e+00 , -1.48379373747290e+00 ,  4.49409089265994e+00 ,  3.41337438050243e+00 , -7.25068428095970e-01 ,  5.43094844567604e+00 ,  2.47504725896066e+00 , -2.74419589737474e+00 ,  3.94343705131208e+00 ,  2.81527629901103e+00 , -3.80764989378887e+00 ,  4.55386775866711e+00 ,  2.81289844042620e+00 , -2.67846005853101e+00 ,  2.63639340040332e+00 ,  2.35893527799379e+00 , -3.79488408376771e+00 ,  1.82427471834219e+00 ,  2.00553854828854e+00 , -3.36207299177903e+00 ,  8.75851608815310e-01 ,  8.21469624610845e-01 , -4.25970519633382e+00 ,  1.05112692742183e+00 ,  3.23029437542200e+00 , -5.48205487497069e+00 ,  7.64253587136305e-01 ,  3.33686201327005e+00 , -3.36966131575411e+00 ,  7.24816832000888e-01 ,  4.17880261487107e+00 , -3.67207461868132e+00 ,  7.98819122703938e-02 ,  5.47420527196600e+00 , -2.38493540889624e+00 , -3.22269513423801e-01 ,  6.13950212616605e+00 , -4.47466027138304e+00 ,  9.24168826467613e-01 ,  6.42215542008482e+00 , -5.36261681826659e+00 ,  5.79896591202222e-01 ,  7.20749397034283e+00 , -6.30136810957071e+00 ,  3.62863215113119e+00 ,  6.75199664585806e+00 , -6.99291556511097e+00 ,  4.29626870478854e+00 ,  7.50509315120895e+00 , -6.66170596291076e+00 ,  3.16206566291018e+00 ,  5.52233572516693e+00 , -4.10889386711924e+00 ,  2.25260742398120e+00 ,  6.39175665473791e+00 , -4.81482104509748e+00 ,  3.27289024772811e+00 ,  7.25500513526501e+00 , -4.03435454731309e+00 ,  4.55168732224255e+00 ,  7.27146621538718e+00 ).
+colvars:     Done calculating gradients of colvar "group2".
+colvars:     Colvar component no. 1 within colvar "one" has value ( -2.95501027381301e-01 , -1.01866880614680e-02 ,  9.55288110573420e-01 ).
+colvars:   Calculating gradients of colvar "fitting_group1".
+colvars:   Calculating gradients of colvar "group1".
+colvars:   Done calculating colvar "group2".
+colvars:     Done calculating gradients of colvar "group1".
+colvars:   Done calculating colvar "group1".
+colvars:     Done calculating gradients of colvar "fitting_group1".
+colvars:   Done calculating colvar "fitting_group1".
+colvars:   Calculating gradients of colvar "one".
+colvars:     Calculating fit gradients.
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Calculating fit gradients.
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value ( -2.95501027381301e-01 , -1.01866880614680e-02 ,  9.55288110573420e-01 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "group1"'s properties.
+colvars:   Colvar "group1" has value (  8.24806061998922e+00 ,  4.27817338562571e-02 , -7.30563764400409e-01 ,  6.84561335002554e+00 , -5.78812053257388e-01 , -5.31817982543653e-01 ,  6.13969365199301e+00 , -3.80255146195349e-01 ,  7.93962234555889e-01 ,  4.90878093983634e+00 , -1.47986248793553e-01 ,  7.40907930091750e-01 ).
+colvars:   Done calculating colvar "group1"'s properties.
+colvars:   Calculating colvar "group2"'s properties.
+colvars:   Colvar "group2" has value (  6.81710596773214e+00 , -2.83852141625931e-01 ,  1.95986849722660e+00 ,  6.11669331010497e+00 , -2.14120585377203e-01 ,  3.16753216458447e+00 ,  5.33651908518604e+00 ,  1.07141871179348e+00 ,  3.36958535708554e+00 ,  4.18054672132406e+00 ,  1.00874316253316e+00 ,  3.76159044724664e+00 ).
+colvars:   Done calculating colvar "group2"'s properties.
+colvars:   Calculating colvar "fitting_group1"'s properties.
+colvars:   Colvar "fitting_group1" has value (  8.24806061998922e+00 ,  4.27817338562571e-02 , -7.30563764400409e-01 ,  6.84561335002554e+00 , -5.78812053257388e-01 , -5.31817982543653e-01 ,  7.01031857100853e+00 , -2.06592459884321e+00 , -8.90376877361532e-01 ,  6.13969365199301e+00 , -3.80255146195349e-01 ,  7.93962234555889e-01 ,  4.90878093983634e+00 , -1.47986248793553e-01 ,  7.40907930091750e-01 ,  6.81710596773214e+00 , -2.83852141625931e-01 ,  1.95986849722660e+00 ,  6.11669331010497e+00 , -2.14120585377203e-01 ,  3.16753216458447e+00 ,  7.12637116076117e+00 , -3.44508860897163e-01 ,  4.37487022681369e+00 ,  5.33651908518604e+00 ,  1.07141871179348e+00 ,  3.36958535708554e+00 ,  4.18054672132406e+00 ,  1.00874316253316e+00 ,  3.76159044724664e+00 ,  5.84218996743558e+00 ,  2.25490858291028e+00 ,  2.97583907708979e+00 ,  5.17727606260770e+00 ,  3.56103383921320e+00 ,  2.89910876229602e+00 ,  6.30994169685273e+00 ,  4.48299385729493e+00 ,  2.29697704996517e+00 ,  3.85937142086407e+00 ,  3.65476800818372e+00 ,  2.03242241887767e+00 ,  2.80520731119718e+00 ,  4.16980990587374e+00 ,  2.44577776086260e+00 ,  3.92168837067129e+00 ,  3.20513239434971e+00 ,  7.37110387602193e-01 ,  2.74551095179179e+00 ,  3.04637900756662e+00 , -7.83395650577801e-02 ,  3.10651351184068e+00 ,  2.65802010971575e+00 , -1.53820581896094e+00 ,  1.55291908343130e+00 ,  2.18526376293626e+00 ,  4.23646231165986e-01 ,  3.97023085359059e-01 ,  2.61653681210940e+00 ,  4.71528039126549e-01 ,  2.07408053148835e+00 ,  1.14713474881058e+00 ,  1.04385983224942e+00 ,  1.19955193319812e+00 ,  1.24564427667697e-01 ,  1.69227225709674e+00 ,  2.07553838430586e+00 , -1.09189218971752e+00 ,  2.03601799284642e+00 ,  5.74823989510068e-01 ,  6.17290818940561e-01 ,  2.96300100013889e+00 , -5.83898258154936e-01 ,  3.54630202666306e-01 ,  3.17338193171358e+00 ,  1.29020966581429e+00 ,  1.37479271877028e+00 ,  3.74551657544280e+00 ,  8.57517755667383e-01 ,  1.98097267107643e+00 ,  5.03021891991004e+00 ,  2.10406883090063e+00 ,  2.74847213498538e+00 ,  5.72218933392951e+00 , -3.53830914026017e-01 ,  2.90422784614850e+00 ,  4.96357786386462e+00 , -1.11639515743135e+00 ,  3.06805024433165e+00 ,  5.87851704282217e+00 , -5.42819948952781e-01 ,  3.50974182912348e+00 ,  3.79836330023223e+00 , -1.48379373747290e+00 ,  4.49409089265994e+00 ,  3.41337438050243e+00 , -7.25068428095970e-01 ,  5.43094844567604e+00 ,  2.47504725896066e+00 , -2.74419589737474e+00 ,  3.94343705131208e+00 ,  2.81527629901103e+00 , -3.80764989378887e+00 ,  4.55386775866711e+00 ,  2.81289844042620e+00 , -2.67846005853101e+00 ,  2.63639340040332e+00 ,  2.35893527799379e+00 , -3.79488408376771e+00 ,  1.82427471834219e+00 ,  2.00553854828854e+00 , -3.36207299177903e+00 ,  8.75851608815310e-01 ,  8.21469624610845e-01 , -4.25970519633382e+00 ,  1.05112692742183e+00 ,  3.23029437542200e+00 , -5.48205487497069e+00 ,  7.64253587136305e-01 ,  3.33686201327005e+00 , -3.36966131575411e+00 ,  7.24816832000888e-01 ,  4.17880261487107e+00 , -3.67207461868132e+00 ,  7.98819122703938e-02 ,  5.47420527196600e+00 , -2.38493540889624e+00 , -3.22269513423801e-01 ,  6.13950212616605e+00 , -4.47466027138304e+00 ,  9.24168826467613e-01 ,  6.42215542008482e+00 , -5.36261681826659e+00 ,  5.79896591202222e-01 ,  7.20749397034283e+00 , -6.30136810957071e+00 ,  3.62863215113119e+00 ,  6.75199664585806e+00 , -6.99291556511097e+00 ,  4.29626870478854e+00 ,  7.50509315120895e+00 , -6.66170596291076e+00 ,  3.16206566291018e+00 ,  5.52233572516693e+00 , -4.10889386711924e+00 ,  2.25260742398120e+00 ,  6.39175665473791e+00 , -4.81482104509748e+00 ,  3.27289024772811e+00 ,  7.25500513526501e+00 , -4.03435454731309e+00 ,  4.55168732224255e+00 ,  7.27146621538718e+00 ).
+colvars:   Done calculating colvar "fitting_group1"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( 65.6912 , 6.56912 , 13.1382 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( 65.6912 , 6.56912 , 13.1382 ) to colvar "one".
+colvars: Adding total bias energy: 56.0388
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "group1".
+colvars:   Done updating colvar "group1".
+colvars:   Updating colvar "group2".
+colvars:   Done updating colvar "group2".
+colvars:   Updating colvar "fitting_group1".
+colvars:   Done updating colvar "fitting_group1".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( 65.6912 , 6.56912 , 13.1382 )
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( -5.19244 , -0.550995 , -1.4898 )
+colvars:   ( -4.45251 , -0.472478 , -1.2775 )
+colvars:   ( -4.45251 , -0.472478 , -1.2775 )
+colvars:   ( -5.93088 , -0.629354 , -1.70167 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.934549 , 0.206504 , 0.641555 )
+colvars:   ( 0.81011 , 0.280399 , 0.66639 )
+colvars:   ( 0.793032 , 0.273262 , 0.647179 )
+colvars:   ( 0.693998 , 0.280756 , 0.599764 )
+colvars:   ( 0.68163 , 0.210868 , 0.501124 )
+colvars:   ( 0.604194 , 0.361456 , 0.653521 )
+colvars:   ( 0.492933 , 0.375698 , 0.607876 )
+colvars:   ( 0.413321 , 0.477434 , 0.695063 )
+colvars:   ( 0.407777 , 0.328791 , 0.497262 )
+colvars:   ( 0.371791 , 0.284978 , 0.41911 )
+colvars:   ( 0.376895 , 0.3344 , 0.486761 )
+colvars:   ( 0.302591 , 0.289303 , 0.384787 )
+colvars:   ( 0.274005 , 0.319823 , 0.408224 )
+colvars:   ( 0.367478 , 0.1869 , 0.288219 )
+colvars:   ( 0.306457 , 0.141245 , 0.19319 )
+colvars:   ( 0.495104 , 0.148469 , 0.311653 )
+colvars:   ( 0.570515 , 0.0528501 , 0.230048 )
+colvars:   ( 0.705113 , 0.0313286 , 0.279648 )
+colvars:   ( 0.579844 , 0.019324 , 0.191548 )
+colvars:   ( 0.563458 , -0.0489979 , 0.0926362 )
+colvars:   ( 0.60194 , 0.0695462 , 0.270064 )
+colvars:   ( 0.600775 , 0.0524196 , 0.24697 )
+colvars:   ( 0.639108 , 0.120341 , 0.358039 )
+colvars:   ( 0.471589 , 0.0566364 , 0.177843 )
+colvars:   ( 0.46466 , -0.00213892 , 0.0968931 )
+colvars:   ( 0.365462 , 0.125197 , 0.206276 )
+colvars:   ( 0.236021 , 0.13375 , 0.142678 )
+colvars:   ( 0.140767 , 0.223459 , 0.205081 )
+colvars:   ( 0.206402 , 0.0563844 , 0.0242802 )
+colvars:   ( 0.155338 , 0.0181912 , -0.0552269 )
+colvars:   ( 0.240919 , 0.0298421 , 0.00947681 )
+colvars:   ( 0.226045 , -0.0461692 , -0.0986283 )
+colvars:   ( 0.262287 , -0.0493725 , -0.08188 )
+colvars:   ( 0.304431 , -0.136145 , -0.171126 )
+colvars:   ( 0.258669 , -0.192032 , -0.270733 )
+colvars:   ( 0.424356 , -0.151547 , -0.121994 )
+colvars:   ( 0.505072 , -0.230553 , -0.178785 )
+colvars:   ( 0.641553 , -0.232824 , -0.102895 )
+colvars:   ( 0.456325 , -0.2356 , -0.21356 )
+colvars:   ( 0.462143 , -0.307029 , -0.30371 )
+colvars:   ( 0.405929 , -0.158968 , -0.142357 )
+colvars:   ( 0.349938 , -0.152762 , -0.166586 )
+colvars:   ( 0.333058 , -0.0619757 , -0.0574861 )
+colvars:   ( 0.221679 , -0.162411 , -0.253329 )
+colvars:   ( 0.196525 , -0.206665 , -0.3258 )
+colvars:   ( 0.011691 , -0.210872 , -0.438109 )
+colvars:   ( -0.0829034 , -0.229862 , -0.517629 )
+colvars:   ( 0.115791 , -0.262792 , -0.445928 )
+colvars:   ( 0.136322 , -0.119979 , -0.247101 )
+colvars:   ( 0.0121751 , -0.124972 , -0.325374 )
+colvars:   ( -0.0805249 , -0.0405837 , -0.268461 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( 5.19244 , 0.550995 , 1.4898 )
+colvars:   ( 4.45251 , 0.472478 , 1.2775 )
+colvars:   ( 4.45251 , 0.472478 , 1.2775 )
+colvars:   ( 5.93088 , 0.629354 , 1.70167 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( -0.645957 , -0.0855706 , -0.382339 )
+colvars:   ( -0.58131 , -0.173249 , -0.348419 )
+colvars:   ( -0.527541 , -0.149725 , -0.286148 )
+colvars:   ( -0.541388 , -0.202367 , -0.318635 )
+colvars:   ( -0.531208 , -0.139849 , -0.286341 )
+colvars:   ( -0.516576 , -0.300023 , -0.328217 )
+colvars:   ( -0.4836 , -0.342794 , -0.310225 )
+colvars:   ( -0.461873 , -0.456682 , -0.328635 )
+colvars:   ( -0.417112 , -0.305093 , -0.230183 )
+colvars:   ( -0.413023 , -0.278246 , -0.2166 )
+colvars:   ( -0.364189 , -0.298962 , -0.174903 )
+colvars:   ( -0.300187 , -0.259646 , -0.0967859 )
+colvars:   ( -0.247958 , -0.27534 , -0.0499097 )
+colvars:   ( -0.319862 , -0.15015 , -0.0778664 )
+colvars:   ( -0.287301 , -0.119007 , -0.0341909 )
+colvars:   ( -0.376025 , -0.089355 , -0.112766 )
+colvars:   ( -0.403268 , 0.0148817 , -0.103298 )
+colvars:   ( -0.454747 , 0.065329 , -0.137151 )
+colvars:   ( -0.443929 , 0.0307098 , -0.138518 )
+colvars:   ( -0.431942 , 0.0910107 , -0.105194 )
+colvars:   ( -0.491351 , -0.0267805 , -0.206413 )
+colvars:   ( -0.528669 , -0.0284432 , -0.244453 )
+colvars:   ( -0.582057 , -0.0980181 , -0.322603 )
+colvars:   ( -0.475084 , -0.0601962 , -0.201887 )
+colvars:   ( -0.482685 , -0.0134243 , -0.192999 )
+colvars:   ( -0.417685 , -0.138953 , -0.17209 )
+colvars:   ( -0.358134 , -0.172057 , -0.124013 )
+colvars:   ( -0.305606 , -0.267669 , -0.105058 )
+colvars:   ( -0.314046 , -0.0946219 , -0.0524217 )
+colvars:   ( -0.300883 , -0.0748439 , -0.0322276 )
+colvars:   ( -0.291667 , -0.0469035 , -0.0131112 )
+colvars:   ( -0.253575 , 0.0325556 , 0.0531774 )
+colvars:   ( -0.229602 , 0.0606559 , 0.0871603 )
+colvars:   ( -0.299569 , 0.124552 , 0.0395031 )
+colvars:   ( -0.271685 , 0.168949 , 0.0831651 )
+colvars:   ( -0.372063 , 0.154243 , -0.0227692 )
+colvars:   ( -0.423174 , 0.235015 , -0.0455429 )
+colvars:   ( -0.497253 , 0.258814 , -0.111487 )
+colvars:   ( -0.436869 , 0.213908 , -0.0667411 )
+colvars:   ( -0.441615 , 0.278461 , -0.0487097 )
+colvars:   ( -0.442934 , 0.121971 , -0.105293 )
+colvars:   ( -0.451945 , 0.0899081 , -0.125659 )
+colvars:   ( -0.475725 , -0.00922189 , -0.18453 )
+colvars:   ( -0.382473 , 0.0780912 , -0.0601077 )
+colvars:   ( -0.386644 , 0.106001 , -0.0544383 )
+colvars:   ( -0.212447 , 0.11323 , 0.122942 )
+colvars:   ( -0.160958 , 0.115321 , 0.175356 )
+colvars:   ( -0.238901 , 0.189969 , 0.123491 )
+colvars:   ( -0.316543 , 0.0349987 , -0.00915565 )
+colvars:   ( -0.246943 , 0.0206943 , 0.0556451 )
+colvars:   ( -0.190557 , -0.0673832 , 0.0811333 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 28.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: colvarmodule::end_of_step(), step = 28.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "group1".
+colvars:   End of step for colvar "group2".
+colvars:   End of step for colvar "fitting_group1".
+colvars: ----------------------------------------------------------------------
+colvars: Step 28, atoms_new_colvar_forces = { ( -4.90384292994753e+00 , -4.30061181581498e-01 , -1.23057952812698e+00 ), ( -4.22371186491589e+00 , -3.65328134592081e-01 , -9.59528374484244e-01 ), ( -4.29990290450085e+00 , -3.94089117624900e-01 , -9.96370093803767e-01 ), ( -5.78045406497317e+00 , -5.58335320147910e-01 , -1.48688424495571e+00 ), (  2.65491211108552e-01 ,  1.23537620122648e-01 ,  3.61030596854383e-01 ), (  5.28005307439269e+00 ,  6.12427671368205e-01 ,  1.81509982664923e+00 ), (  4.46184518444030e+00 ,  5.05381939262143e-01 ,  1.57515106003945e+00 ), ( -4.85511434600487e-02 ,  2.07523457083486e-02 ,  3.66427779977786e-01 ), (  4.44317734724211e+00 ,  4.96175596962890e-01 ,  1.54457853589311e+00 ), (  5.88964346729490e+00 ,  6.36085627200129e-01 ,  1.90417721308489e+00 ), (  1.27065569628440e-02 ,  3.54379029990088e-02 ,  3.11858139856113e-01 ), (  2.40460741769399e-03 ,  2.96572082798891e-02 ,  2.88001274027708e-01 ), (  2.60464416327941e-02 ,  4.44832211558429e-02 ,  3.58314100587555e-01 ), (  4.76164130373470e-02 ,  3.67501453875118e-02 ,  2.10352464448447e-01 ), (  1.91552247804718e-02 ,  2.22387880855930e-02 ,  1.58999439605174e-01 ), (  1.19079038755758e-01 ,  5.91136525176453e-02 ,  1.98887416976434e-01 ), (  1.67247634293701e-01 ,  6.77318328512975e-02 ,  1.26749993997087e-01 ), (  2.50365492999829e-01 ,  9.66576024456339e-02 ,  1.42497236290738e-01 ), (  1.35914831022483e-01 ,  5.00338541708416e-02 ,  5.30301367535333e-02 ), (  1.31516340541352e-01 ,  4.20128478226181e-02 , -1.25578957164632e-02 ), (  1.10588937804259e-01 ,  4.27656964481660e-02 ,  6.36515136061283e-02 ), (  7.21056067747657e-02 ,  2.39763933217968e-02 ,  2.51627788784559e-03 ), (  5.70506452097048e-02 ,  2.23224487984691e-02 ,  3.54353290813819e-02 ), ( -3.49498224547207e-03 , -3.55980944662710e-03 , -2.40438716129163e-02 ), ( -1.80251213873387e-02 , -1.55632398454448e-02 , -9.61061720210136e-02 ), ( -5.22228202101327e-02 , -1.37559842833952e-02 ,  3.41854584073593e-02 ), ( -1.22113199988620e-01 , -3.83069555546568e-02 ,  1.86646247074351e-02 ), ( -1.64838877506732e-01 , -4.42101195798790e-02 ,  1.00022815522024e-01 ), ( -1.07643528114771e-01 , -3.82374689828629e-02 , -2.81415013149803e-02 ), ( -1.45545107039339e-01 , -5.66527208265858e-02 , -8.74544759496076e-02 ), ( -5.07481347952446e-02 , -1.70614277419447e-02 , -3.63442572658323e-03 ), ( -2.75303586094378e-02 , -1.36135315070125e-02 , -4.54508915928700e-02 ), (  3.26854205876072e-02 ,  1.12833999575029e-02 ,  5.28033027176517e-03 ), (  4.86257228490999e-03 , -1.15925166900537e-02 , -1.31622750055179e-01 ), ( -1.30158458610466e-02 , -2.30822092133307e-02 , -1.87568050888589e-01 ), (  5.22929541320235e-02 ,  2.69594482492658e-03 , -1.44763519972368e-01 ), (  8.18983854683275e-02 ,  4.46209863263042e-03 , -2.24327679868213e-01 ), (  1.44299232500828e-01 ,  2.59900880514667e-02 , -2.14381841188795e-01 ), (  1.94559709679941e-02 , -2.16928875058797e-02 , -2.80301373302201e-01 ), (  2.05273767674185e-02 , -2.85686888289193e-02 , -3.52419464644292e-01 ), ( -3.70047024666399e-02 , -3.69969429078039e-02 , -2.47649729164660e-01 ), ( -1.02007495861232e-01 , -6.28538507615143e-02 , -2.92244523767052e-01 ), ( -1.42667681901288e-01 , -7.11975564555364e-02 , -2.42016381025123e-01 ), ( -1.60793536960711e-01 , -8.43197125593010e-02 , -3.13436781697989e-01 ), ( -1.90119143852607e-01 , -1.00663821186063e-01 , -3.80237852238786e-01 ), ( -2.00756150443214e-01 , -9.76416131339598e-02 , -3.15166820975150e-01 ), ( -2.43861219043207e-01 , -1.14540863153326e-01 , -3.42272967562807e-01 ), ( -1.23109579423653e-01 , -7.28230655412529e-02 , -3.22437483096700e-01 ), ( -1.80220249912241e-01 , -8.49803842830974e-02 , -2.56256592503782e-01 ), ( -2.34767687699287e-01 , -1.04277862695358e-01 , -2.69728540895261e-01 ), ( -2.71081637300971e-01 , -1.07966939745010e-01 , -1.87327736373501e-01 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 28, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 28, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: getnumatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: Executing script function "cv_getnumatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: getnumactiveatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: Executing script function "cv_getnumactiveatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: getnumactiveatomgroups
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: Executing script function "cv_getnumactiveatomgroups"
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 29
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 29, atoms_ids[size = 51] = { 0, 3, 9, 10, 5, 11, 13, 15, 19, 20, 21, 23, 25, 29, 30, 31, 33, 35, 39, 40, 41, 43, 45, 49, 50, 51, 53, 55, 59, 60, 61, 63, 65, 69, 70, 71, 73, 75, 79, 80, 81, 83, 85, 89, 90, 91, 92, 93, 96, 98, 100 }
+colvars: Step 29, atoms_refcount[size = 51] = { 5, 5, 5, 5, 3, 5, 5, 3, 5, 5, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3 }
+colvars: Step 29, atoms_masses[size = 51] = { 14.007, 12.011, 12.011, 15.999, 12.011, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011, 12.011 }
+colvars: Step 29, atoms_charges[size = 51] = { -0.62, -0.1, 0.51, -0.51, -0.27, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, 0.07, -0.27 }
+colvars: Step 29, atoms_positions[size = 51] = { (  8.24140141499203e+00 ,  4.32314614978802e-02 , -7.27033479207094e-01 ), (  6.83921517105711e+00 , -5.84828897869708e-01 , -5.29149827488078e-01 ), (  6.12968714615115e+00 , -3.73839051632670e-01 ,  8.00514046519711e-01 ), (  4.90696185576029e+00 , -1.48361309918792e-01 ,  7.43688765344616e-01 ), (  7.00574000274244e+00 , -2.06829116643861e+00 , -8.83119811461982e-01 ), (  6.81312981263618e+00 , -2.88059413087962e-01 ,  1.96299723620461e+00 ), (  6.10838678760977e+00 , -2.19130954514834e-01 ,  3.17157551935181e+00 ), (  7.13320400449730e+00 , -3.44298734592438e-01 ,  4.38138305680023e+00 ), (  5.33273438978970e+00 ,  1.06968759370690e+00 ,  3.36957437190884e+00 ), (  4.18368000776035e+00 ,  1.00721839031286e+00 ,  3.77141423681502e+00 ), (  5.84483325162435e+00 ,  2.25366187654745e+00 ,  2.97407896818342e+00 ), (  5.16683406263612e+00 ,  3.55710110763794e+00 ,  2.89359751215032e+00 ), (  6.30656262174781e+00 ,  4.47811840330492e+00 ,  2.29216448789625e+00 ), (  3.85900015836979e+00 ,  3.64919255486691e+00 ,  2.02919404735743e+00 ), (  2.80985216815857e+00 ,  4.16916506605627e+00 ,  2.44083999838906e+00 ), (  3.91677382204270e+00 ,  3.19853200587872e+00 ,  7.40288243836124e-01 ), (  2.75380836420530e+00 ,  3.05607818870335e+00 , -7.51581894515900e-02 ), (  3.11221705383647e+00 ,  2.65451308061572e+00 , -1.54064705756131e+00 ), (  1.55022078277182e+00 ,  2.19389175197648e+00 ,  4.23731258073612e-01 ), (  4.03133879451812e-01 ,  2.61695797841092e+00 ,  4.65936542913617e-01 ), (  2.07008191781880e+00 ,  1.14541073584410e+00 ,  1.04438132515448e+00 ), (  1.21104098873384e+00 ,  1.29064314915337e-01 ,  1.68806278825048e+00 ), (  2.07938437129022e+00 , -1.09226055507971e+00 ,  2.03807229463835e+00 ), (  5.75169096535490e-01 ,  6.16577762840044e-01 ,  2.96044663850816e+00 ), ( -5.85292110472713e-01 ,  3.55388149199515e-01 ,  3.17720325125777e+00 ), (  1.28825494086657e+00 ,  1.38214738369001e+00 ,  3.74916833208051e+00 ), (  8.64233237372221e-01 ,  1.98005512142267e+00 ,  5.03174948282925e+00 ), (  2.09827944546896e+00 ,  2.75342470994007e+00 ,  5.72413575586123e+00 ), ( -3.55992882575887e-01 ,  2.90250467361778e+00 ,  4.95954123194611e+00 ), ( -1.11574172694153e+00 ,  3.06855139255186e+00 ,  5.88010232961502e+00 ), ( -5.43668601286061e-01 ,  3.50874101319027e+00 ,  3.78937424004920e+00 ), ( -1.47624956703860e+00 ,  4.48866017004579e+00 ,  3.41423298783339e+00 ), ( -7.31770235550961e-01 ,  5.43423902569644e+00 ,  2.47675782651417e+00 ), ( -2.74498269317940e+00 ,  3.94541871314426e+00 ,  2.80114869378689e+00 ), ( -3.80612628970205e+00 ,  4.55960025539404e+00 ,  2.81304026673475e+00 ), ( -2.68465775625360e+00 ,  2.63423256162810e+00 ,  2.35669571741840e+00 ), ( -3.79793299657600e+00 ,  1.82595829823249e+00 ,  2.00564398238562e+00 ), ( -3.35973166964488e+00 ,  8.76210294949400e-01 ,  8.14326802538322e-01 ), ( -4.25479988283804e+00 ,  1.04652539212958e+00 ,  3.23552373700253e+00 ), ( -5.47696169161307e+00 ,  7.58343767602588e-01 ,  3.33830903166301e+00 ), ( -3.37052998783529e+00 ,  7.27070269086146e-01 ,  4.17273383545135e+00 ), ( -3.67076853636612e+00 ,  8.02890411004126e-02 ,  5.47818496853563e+00 ), ( -2.38141785804304e+00 , -3.19276966689693e-01 ,  6.13524375348765e+00 ), ( -4.47866085407106e+00 ,  9.21976672545687e-01 ,  6.42118098012691e+00 ), ( -5.36125694717558e+00 ,  5.75956580523933e-01 ,  7.20372858904930e+00 ), ( -6.30602052652239e+00 ,  3.62659966444639e+00 ,  6.75243212712343e+00 ), ( -6.99886722165190e+00 ,  4.29705609045011e+00 ,  7.50843520996675e+00 ), ( -6.65099617909420e+00 ,  3.16189006812619e+00 ,  5.52741041258270e+00 ), ( -4.10745542008092e+00 ,  2.25411177669687e+00 ,  6.39414571125951e+00 ), ( -4.81593837698548e+00 ,  3.27869885909781e+00 ,  7.25161049228686e+00 ), ( -4.02743393174070e+00 ,  4.55621888094300e+00 ,  7.27220719639921e+00 ) }
+colvars: Step 29, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 29, atom_groups_ids[size = 0] = 
+colvars: Step 29, atom_groups_refcount[size = 0] = 
+colvars: Step 29, atom_groups_masses[size = 0] = 
+colvars: Step 29, atom_groups_charges[size = 0] = 
+colvars: Step 29, atom_groups_coms[size = 0] = 
+colvars: Step 29, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 29, volmaps_ids[size = 0] = 
+colvars: Step 29, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 29
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   [2/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = group1, cvc = 0
+colvars:   Calculating colvar components.
+colvars:   [3/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = group2, cvc = 0
+colvars:   Calculating colvar "group2", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   [1/4]: calc_colvars_items_smp(), first = 3, last = 3, cv = fitting_group1, cvc = 0
+colvars:   Calculating colvar "group1", components 0 through 1.
+colvars:     Colvar component no. 1 within colvar "group2" has value (  6.81312981263618e+00 , -2.88059413087962e-01 ,  1.96299723620461e+00 ,  6.10838678760977e+00 , -2.19130954514834e-01 ,  3.17157551935181e+00 ,  5.33273438978970e+00 ,  1.06968759370690e+00 ,  3.36957437190884e+00 ,  4.18368000776035e+00 ,  1.00721839031286e+00 ,  3.77141423681502e+00 ).
+colvars:     Colvar component no. 1 within colvar "one" has value ( -2.94448500277034e-01 , -1.14886070422289e-02 ,  9.55598290388192e-01 ).
+colvars:   Calculating colvar "fitting_group1", components 0 through 1.
+colvars:   Calculating gradients of colvar "group2".
+colvars:   Calculating colvar components.
+colvars:   Calculating gradients of colvar "one".
+colvars:     Calculating fit gradients.
+colvars:     Done calculating gradients of colvar "group2".
+colvars:   Done calculating colvar "group2".
+colvars:   Calculating colvar components.
+colvars:     Colvar component no. 1 within colvar "group1" has value (  8.24140141499203e+00 ,  4.32314614978802e-02 , -7.27033479207094e-01 ,  6.83921517105711e+00 , -5.84828897869708e-01 , -5.29149827488078e-01 ,  6.12968714615115e+00 , -3.73839051632670e-01 ,  8.00514046519711e-01 ,  4.90696185576029e+00 , -1.48361309918792e-01 ,  7.43688765344616e-01 ).
+colvars:     ( 0 , 0 , 0 )
+colvars:   Calculating gradients of colvar "group1".
+colvars:     Done calculating gradients of colvar "group1".
+colvars:   Done calculating colvar "group1".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Colvar component no. 1 within colvar "fitting_group1" has value (  8.24140141499203e+00 ,  4.32314614978802e-02 , -7.27033479207094e-01 ,  6.83921517105711e+00 , -5.84828897869708e-01 , -5.29149827488078e-01 ,  7.00574000274244e+00 , -2.06829116643861e+00 , -8.83119811461982e-01 ,  6.12968714615115e+00 , -3.73839051632670e-01 ,  8.00514046519711e-01 ,  4.90696185576029e+00 , -1.48361309918792e-01 ,  7.43688765344616e-01 ,  6.81312981263618e+00 , -2.88059413087962e-01 ,  1.96299723620461e+00 ,  6.10838678760977e+00 , -2.19130954514834e-01 ,  3.17157551935181e+00 ,  7.13320400449730e+00 , -3.44298734592438e-01 ,  4.38138305680023e+00 ,  5.33273438978970e+00 ,  1.06968759370690e+00 ,  3.36957437190884e+00 ,  4.18368000776035e+00 ,  1.00721839031286e+00 ,  3.77141423681502e+00 ,  5.84483325162435e+00 ,  2.25366187654745e+00 ,  2.97407896818342e+00 ,  5.16683406263612e+00 ,  3.55710110763794e+00 ,  2.89359751215032e+00 ,  6.30656262174781e+00 ,  4.47811840330492e+00 ,  2.29216448789625e+00 ,  3.85900015836979e+00 ,  3.64919255486691e+00 ,  2.02919404735743e+00 ,  2.80985216815857e+00 ,  4.16916506605627e+00 ,  2.44083999838906e+00 ,  3.91677382204270e+00 ,  3.19853200587872e+00 ,  7.40288243836124e-01 ,  2.75380836420530e+00 ,  3.05607818870335e+00 , -7.51581894515900e-02 ,  3.11221705383647e+00 ,  2.65451308061572e+00 , -1.54064705756131e+00 ,  1.55022078277182e+00 ,  2.19389175197648e+00 ,  4.23731258073612e-01 ,  4.03133879451812e-01 ,  2.61695797841092e+00 ,  4.65936542913617e-01 ,  2.07008191781880e+00 ,  1.14541073584410e+00 ,  1.04438132515448e+00 ,  1.21104098873384e+00 ,  1.29064314915337e-01 ,  1.68806278825048e+00 ,  2.07938437129022e+00 , -1.09226055507971e+00 ,  2.03807229463835e+00 ,  5.75169096535490e-01 ,  6.16577762840044e-01 ,  2.96044663850816e+00 , -5.85292110472713e-01 ,  3.55388149199515e-01 ,  3.17720325125777e+00 ,  1.28825494086657e+00 ,  1.38214738369001e+00 ,  3.74916833208051e+00 ,  8.64233237372221e-01 ,  1.98005512142267e+00 ,  5.03174948282925e+00 ,  2.09827944546896e+00 ,  2.75342470994007e+00 ,  5.72413575586123e+00 , -3.55992882575887e-01 ,  2.90250467361778e+00 ,  4.95954123194611e+00 , -1.11574172694153e+00 ,  3.06855139255186e+00 ,  5.88010232961502e+00 , -5.43668601286061e-01 ,  3.50874101319027e+00 ,  3.78937424004920e+00 , -1.47624956703860e+00 ,  4.48866017004579e+00 ,  3.41423298783339e+00 , -7.31770235550961e-01 ,  5.43423902569644e+00 ,  2.47675782651417e+00 , -2.74498269317940e+00 ,  3.94541871314426e+00 ,  2.80114869378689e+00 , -3.80612628970205e+00 ,  4.55960025539404e+00 ,  2.81304026673475e+00 , -2.68465775625360e+00 ,  2.63423256162810e+00 ,  2.35669571741840e+00 , -3.79793299657600e+00 ,  1.82595829823249e+00 ,  2.00564398238562e+00 , -3.35973166964488e+00 ,  8.76210294949400e-01 ,  8.14326802538322e-01 , -4.25479988283804e+00 ,  1.04652539212958e+00 ,  3.23552373700253e+00 , -5.47696169161307e+00 ,  7.58343767602588e-01 ,  3.33830903166301e+00 , -3.37052998783529e+00 ,  7.27070269086146e-01 ,  4.17273383545135e+00 , -3.67076853636612e+00 ,  8.02890411004126e-02 ,  5.47818496853563e+00 , -2.38141785804304e+00 , -3.19276966689693e-01 ,  6.13524375348765e+00 , -4.47866085407106e+00 ,  9.21976672545687e-01 ,  6.42118098012691e+00 , -5.36125694717558e+00 ,  5.75956580523933e-01 ,  7.20372858904930e+00 , -6.30602052652239e+00 ,  3.62659966444639e+00 ,  6.75243212712343e+00 , -6.99886722165190e+00 ,  4.29705609045011e+00 ,  7.50843520996675e+00 , -6.65099617909420e+00 ,  3.16189006812619e+00 ,  5.52741041258270e+00 , -4.10745542008092e+00 ,  2.25411177669687e+00 ,  6.39414571125951e+00 , -4.81593837698548e+00 ,  3.27869885909781e+00 ,  7.25161049228686e+00 , -4.02743393174070e+00 ,  4.55621888094300e+00 ,  7.27220719639921e+00 ).
+colvars:     ( 0 , 0 , 0 )
+colvars:   Calculating gradients of colvar "fitting_group1".
+colvars:     Done calculating gradients of colvar "fitting_group1".
+colvars:   Done calculating colvar "fitting_group1".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Calculating fit gradients.
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value ( -2.94448500277034e-01 , -1.14886070422289e-02 ,  9.55598290388192e-01 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "group1"'s properties.
+colvars:   Colvar "group1" has value (  8.24140141499203e+00 ,  4.32314614978802e-02 , -7.27033479207094e-01 ,  6.83921517105711e+00 , -5.84828897869708e-01 , -5.29149827488078e-01 ,  6.12968714615115e+00 , -3.73839051632670e-01 ,  8.00514046519711e-01 ,  4.90696185576029e+00 , -1.48361309918792e-01 ,  7.43688765344616e-01 ).
+colvars:   Done calculating colvar "group1"'s properties.
+colvars:   Calculating colvar "group2"'s properties.
+colvars:   Colvar "group2" has value (  6.81312981263618e+00 , -2.88059413087962e-01 ,  1.96299723620461e+00 ,  6.10838678760977e+00 , -2.19130954514834e-01 ,  3.17157551935181e+00 ,  5.33273438978970e+00 ,  1.06968759370690e+00 ,  3.36957437190884e+00 ,  4.18368000776035e+00 ,  1.00721839031286e+00 ,  3.77141423681502e+00 ).
+colvars:   Done calculating colvar "group2"'s properties.
+colvars:   Calculating colvar "fitting_group1"'s properties.
+colvars:   Colvar "fitting_group1" has value (  8.24140141499203e+00 ,  4.32314614978802e-02 , -7.27033479207094e-01 ,  6.83921517105711e+00 , -5.84828897869708e-01 , -5.29149827488078e-01 ,  7.00574000274244e+00 , -2.06829116643861e+00 , -8.83119811461982e-01 ,  6.12968714615115e+00 , -3.73839051632670e-01 ,  8.00514046519711e-01 ,  4.90696185576029e+00 , -1.48361309918792e-01 ,  7.43688765344616e-01 ,  6.81312981263618e+00 , -2.88059413087962e-01 ,  1.96299723620461e+00 ,  6.10838678760977e+00 , -2.19130954514834e-01 ,  3.17157551935181e+00 ,  7.13320400449730e+00 , -3.44298734592438e-01 ,  4.38138305680023e+00 ,  5.33273438978970e+00 ,  1.06968759370690e+00 ,  3.36957437190884e+00 ,  4.18368000776035e+00 ,  1.00721839031286e+00 ,  3.77141423681502e+00 ,  5.84483325162435e+00 ,  2.25366187654745e+00 ,  2.97407896818342e+00 ,  5.16683406263612e+00 ,  3.55710110763794e+00 ,  2.89359751215032e+00 ,  6.30656262174781e+00 ,  4.47811840330492e+00 ,  2.29216448789625e+00 ,  3.85900015836979e+00 ,  3.64919255486691e+00 ,  2.02919404735743e+00 ,  2.80985216815857e+00 ,  4.16916506605627e+00 ,  2.44083999838906e+00 ,  3.91677382204270e+00 ,  3.19853200587872e+00 ,  7.40288243836124e-01 ,  2.75380836420530e+00 ,  3.05607818870335e+00 , -7.51581894515900e-02 ,  3.11221705383647e+00 ,  2.65451308061572e+00 , -1.54064705756131e+00 ,  1.55022078277182e+00 ,  2.19389175197648e+00 ,  4.23731258073612e-01 ,  4.03133879451812e-01 ,  2.61695797841092e+00 ,  4.65936542913617e-01 ,  2.07008191781880e+00 ,  1.14541073584410e+00 ,  1.04438132515448e+00 ,  1.21104098873384e+00 ,  1.29064314915337e-01 ,  1.68806278825048e+00 ,  2.07938437129022e+00 , -1.09226055507971e+00 ,  2.03807229463835e+00 ,  5.75169096535490e-01 ,  6.16577762840044e-01 ,  2.96044663850816e+00 , -5.85292110472713e-01 ,  3.55388149199515e-01 ,  3.17720325125777e+00 ,  1.28825494086657e+00 ,  1.38214738369001e+00 ,  3.74916833208051e+00 ,  8.64233237372221e-01 ,  1.98005512142267e+00 ,  5.03174948282925e+00 ,  2.09827944546896e+00 ,  2.75342470994007e+00 ,  5.72413575586123e+00 , -3.55992882575887e-01 ,  2.90250467361778e+00 ,  4.95954123194611e+00 , -1.11574172694153e+00 ,  3.06855139255186e+00 ,  5.88010232961502e+00 , -5.43668601286061e-01 ,  3.50874101319027e+00 ,  3.78937424004920e+00 , -1.47624956703860e+00 ,  4.48866017004579e+00 ,  3.41423298783339e+00 , -7.31770235550961e-01 ,  5.43423902569644e+00 ,  2.47675782651417e+00 , -2.74498269317940e+00 ,  3.94541871314426e+00 ,  2.80114869378689e+00 , -3.80612628970205e+00 ,  4.55960025539404e+00 ,  2.81304026673475e+00 , -2.68465775625360e+00 ,  2.63423256162810e+00 ,  2.35669571741840e+00 , -3.79793299657600e+00 ,  1.82595829823249e+00 ,  2.00564398238562e+00 , -3.35973166964488e+00 ,  8.76210294949400e-01 ,  8.14326802538322e-01 , -4.25479988283804e+00 ,  1.04652539212958e+00 ,  3.23552373700253e+00 , -5.47696169161307e+00 ,  7.58343767602588e-01 ,  3.33830903166301e+00 , -3.37052998783529e+00 ,  7.27070269086146e-01 ,  4.17273383545135e+00 , -3.67076853636612e+00 ,  8.02890411004126e-02 ,  5.47818496853563e+00 , -2.38141785804304e+00 , -3.19276966689693e-01 ,  6.13524375348765e+00 , -4.47866085407106e+00 ,  9.21976672545687e-01 ,  6.42118098012691e+00 , -5.36125694717558e+00 ,  5.75956580523933e-01 ,  7.20372858904930e+00 , -6.30602052652239e+00 ,  3.62659966444639e+00 ,  6.75243212712343e+00 , -6.99886722165190e+00 ,  4.29705609045011e+00 ,  7.50843520996675e+00 , -6.65099617909420e+00 ,  3.16189006812619e+00 ,  5.52741041258270e+00 , -4.10745542008092e+00 ,  2.25411177669687e+00 ,  6.39414571125951e+00 , -4.81593837698548e+00 ,  3.27869885909781e+00 ,  7.25161049228686e+00 , -4.02743393174070e+00 ,  4.55621888094300e+00 ,  7.27220719639921e+00 ).
+colvars:   Done calculating colvar "fitting_group1"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( 65.6468 , 6.56468 , 13.1294 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( 65.6468 , 6.56468 , 13.1294 ) to colvar "one".
+colvars: Adding total bias energy: 55.9741
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "group1".
+colvars:   Done updating colvar "group1".
+colvars:   Updating colvar "group2".
+colvars:   Done updating colvar "group2".
+colvars:   Updating colvar "fitting_group1".
+colvars:   Done updating colvar "fitting_group1".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( 65.6468 , 6.56468 , 13.1294 )
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( -5.19215 , -0.549244 , -1.48483 )
+colvars:   ( -4.45226 , -0.470977 , -1.27324 )
+colvars:   ( -4.45226 , -0.470977 , -1.27324 )
+colvars:   ( -5.93055 , -0.627354 , -1.696 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.933555 , 0.206463 , 0.64011 )
+colvars:   ( 0.809328 , 0.280226 , 0.664886 )
+colvars:   ( 0.792255 , 0.273123 , 0.645744 )
+colvars:   ( 0.69343 , 0.280516 , 0.598381 )
+colvars:   ( 0.681086 , 0.210698 , 0.499951 )
+colvars:   ( 0.603789 , 0.361076 , 0.652005 )
+colvars:   ( 0.492735 , 0.375235 , 0.606434 )
+colvars:   ( 0.413267 , 0.476816 , 0.693419 )
+colvars:   ( 0.407719 , 0.328356 , 0.496064 )
+colvars:   ( 0.371807 , 0.284561 , 0.418066 )
+colvars:   ( 0.37687 , 0.333974 , 0.485609 )
+colvars:   ( 0.302685 , 0.288909 , 0.383863 )
+colvars:   ( 0.274125 , 0.319413 , 0.407274 )
+colvars:   ( 0.367457 , 0.186651 , 0.287512 )
+colvars:   ( 0.306545 , 0.141018 , 0.192681 )
+colvars:   ( 0.494858 , 0.148324 , 0.31091 )
+colvars:   ( 0.570137 , 0.0528469 , 0.229489 )
+colvars:   ( 0.704491 , 0.0314211 , 0.279004 )
+colvars:   ( 0.579471 , 0.0193324 , 0.191047 )
+colvars:   ( 0.563117 , -0.0489236 , 0.0923454 )
+colvars:   ( 0.601545 , 0.0694852 , 0.269374 )
+colvars:   ( 0.600405 , 0.052347 , 0.246303 )
+colvars:   ( 0.638685 , 0.120189 , 0.357117 )
+colvars:   ( 0.471451 , 0.0564921 , 0.177306 )
+colvars:   ( 0.464545 , -0.00223408 , 0.0965196 )
+colvars:   ( 0.365504 , 0.124937 , 0.205675 )
+colvars:   ( 0.236292 , 0.133418 , 0.1422 )
+colvars:   ( 0.141197 , 0.222994 , 0.204467 )
+colvars:   ( 0.206715 , 0.0561406 , 0.0240697 )
+colvars:   ( 0.15575 , 0.0179541 , -0.0552811 )
+colvars:   ( 0.24115 , 0.0296715 , 0.00932647 )
+colvars:   ( 0.22629 , -0.0462448 , -0.0985307 )
+colvars:   ( 0.262446 , -0.0493964 , -0.0817871 )
+colvars:   ( 0.304549 , -0.136097 , -0.170874 )
+colvars:   ( 0.258869 , -0.191943 , -0.270271 )
+colvars:   ( 0.424271 , -0.151438 , -0.121847 )
+colvars:   ( 0.504857 , -0.230333 , -0.17852 )
+colvars:   ( 0.641101 , -0.232543 , -0.102785 )
+colvars:   ( 0.456217 , -0.235427 , -0.21325 )
+colvars:   ( 0.46203 , -0.30678 , -0.30321 )
+colvars:   ( 0.405921 , -0.15892 , -0.142222 )
+colvars:   ( 0.350049 , -0.152774 , -0.166428 )
+colvars:   ( 0.33321 , -0.0621138 , -0.0575816 )
+colvars:   ( 0.222013 , -0.162468 , -0.252993 )
+colvars:   ( 0.196915 , -0.2067 , -0.325323 )
+colvars:   ( 0.012361 , -0.210925 , -0.437352 )
+colvars:   ( -0.0820684 , -0.229936 , -0.516708 )
+colvars:   ( 0.116268 , -0.262725 , -0.445131 )
+colvars:   ( 0.13679 , -0.120101 , -0.246768 )
+colvars:   ( 0.0128574 , -0.12514 , -0.324878 )
+colvars:   ( -0.079691 , -0.0408737 , -0.268085 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( 5.19215 , 0.549244 , 1.48483 )
+colvars:   ( 4.45226 , 0.470977 , 1.27324 )
+colvars:   ( 4.45226 , 0.470977 , 1.27324 )
+colvars:   ( 5.93055 , 0.627354 , 1.696 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( -0.645293 , -0.0855079 , -0.381244 )
+colvars:   ( -0.580767 , -0.173263 , -0.34712 )
+colvars:   ( -0.526819 , -0.149691 , -0.284729 )
+colvars:   ( -0.541046 , -0.202411 , -0.317426 )
+colvars:   ( -0.53086 , -0.139829 , -0.285341 )
+colvars:   ( -0.516416 , -0.300167 , -0.326848 )
+colvars:   ( -0.483655 , -0.342984 , -0.308916 )
+colvars:   ( -0.462091 , -0.456987 , -0.32709 )
+colvars:   ( -0.417152 , -0.305228 , -0.228965 )
+colvars:   ( -0.413161 , -0.27836 , -0.215573 )
+colvars:   ( -0.364098 , -0.29907 , -0.173554 )
+colvars:   ( -0.300056 , -0.259696 , -0.0955096 )
+colvars:   ( -0.247693 , -0.275384 , -0.0484223 )
+colvars:   ( -0.319606 , -0.150091 , -0.0768493 )
+colvars:   ( -0.2871 , -0.118912 , -0.033326 )
+colvars:   ( -0.375602 , -0.0892412 , -0.111808 )
+colvars:   ( -0.402719 , 0.0150979 , -0.102584 )
+colvars:   ( -0.453989 , 0.0655939 , -0.136414 )
+colvars:   ( -0.443527 , 0.0309225 , -0.138022 )
+colvars:   ( -0.43154 , 0.0912854 , -0.104903 )
+colvars:   ( -0.491084 , -0.0266443 , -0.205874 )
+colvars:   ( -0.528569 , -0.028328 , -0.244092 )
+colvars:   ( -0.582066 , -0.0979911 , -0.322132 )
+colvars:   ( -0.475166 , -0.0601092 , -0.201583 )
+colvars:   ( -0.482822 , -0.0132967 , -0.192917 )
+colvars:   ( -0.417861 , -0.138934 , -0.171589 )
+colvars:   ( -0.358468 , -0.172064 , -0.123537 )
+colvars:   ( -0.306019 , -0.267761 , -0.104313 )
+colvars:   ( -0.314282 , -0.0945364 , -0.0520991 )
+colvars:   ( -0.301227 , -0.074742 , -0.0320782 )
+colvars:   ( -0.291694 , -0.0467533 , -0.0127323 )
+colvars:   ( -0.253484 , 0.0328004 , 0.0534159 )
+colvars:   ( -0.22929 , 0.0609474 , 0.0875362 )
+colvars:   ( -0.299424 , 0.124878 , 0.0394608 )
+colvars:   ( -0.271566 , 0.169325 , 0.0829526 )
+colvars:   ( -0.371847 , 0.154584 , -0.0228674 )
+colvars:   ( -0.422919 , 0.235424 , -0.0459 )
+colvars:   ( -0.496881 , 0.259234 , -0.111833 )
+colvars:   ( -0.43683 , 0.21428 , -0.0672517 )
+colvars:   ( -0.441577 , 0.278895 , -0.0494469 )
+colvars:   ( -0.443085 , 0.122241 , -0.105681 )
+colvars:   ( -0.452316 , 0.0901308 , -0.126164 )
+colvars:   ( -0.476255 , -0.00911166 , -0.184862 )
+colvars:   ( -0.382954 , 0.0783136 , -0.0606604 )
+colvars:   ( -0.387224 , 0.106244 , -0.0551903 )
+colvars:   ( -0.212865 , 0.113534 , 0.122393 )
+colvars:   ( -0.161457 , 0.115635 , 0.174736 )
+colvars:   ( -0.239098 , 0.190354 , 0.122893 )
+colvars:   ( -0.317013 , 0.0351964 , -0.00952375 )
+colvars:   ( -0.247511 , 0.0208901 , 0.055252 )
+colvars:   ( -0.191179 , -0.0672623 , 0.0810102 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 29.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: colvarmodule::end_of_step(), step = 29.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "group1".
+colvars:   End of step for colvar "group2".
+colvars:   End of step for colvar "fitting_group1".
+colvars: ----------------------------------------------------------------------
+colvars: Step 29, atoms_new_colvar_forces = { ( -4.90388470444026e+00 , -4.28289104919460e-01 , -1.22596789453914e+00 ), ( -4.22370330889374e+00 , -3.64013340286007e-01 , -9.55479082116101e-01 ), ( -4.29988082918930e+00 , -3.92871668764587e-01 , -9.92289815064867e-01 ), ( -5.78032017698676e+00 , -5.56485710829078e-01 , -1.48138875975285e+00 ), (  2.65436412419126e-01 ,  1.23432205013646e-01 ,  3.61015504658820e-01 ), (  5.27951965394827e+00 ,  6.10153151808775e-01 ,  1.80999086904950e+00 ), (  4.46134472541105e+00 ,  5.03228023946892e-01 ,  1.57076293939137e+00 ), ( -4.88243202180547e-02 ,  1.98291196022474e-02 ,  3.66328893876211e-01 ), (  4.44283179133334e+00 ,  4.94104124514341e-01 ,  1.54034330697099e+00 ), (  5.88919200362309e+00 ,  6.33555443350639e-01 ,  1.89849095076082e+00 ), (  1.27722939774814e-02 ,  3.49036002064003e-02 ,  3.12054682102050e-01 ), (  2.62855837803455e-03 ,  2.92130414109863e-02 ,  2.88353353101378e-01 ), (  2.64321191832927e-02 ,  4.40291847042301e-02 ,  3.58851302354692e-01 ), (  4.78510755342696e-02 ,  3.65605819176930e-02 ,  2.10662183138591e-01 ), (  1.94446358242152e-02 ,  2.21056133467002e-02 ,  1.59355152750432e-01 ), (  1.19255318064586e-01 ,  5.90829601993783e-02 ,  1.99101529679476e-01 ), (  1.67417865358364e-01 ,  6.79447725851201e-02 ,  1.26905750536153e-01 ), (  2.50502022208297e-01 ,  9.70149229774446e-02 ,  1.42589273410329e-01 ), (  1.35944591084775e-01 ,  5.02548302993018e-02 ,  5.30243228988204e-02 ), (  1.31577645234685e-01 ,  4.23618557494827e-02 , -1.25580151752921e-02 ), (  1.10460962785987e-01 ,  4.28409226539961e-02 ,  6.35004209083846e-02 ), (  7.18360525468564e-02 ,  2.40190650859722e-02 ,  2.21104358600527e-03 ), (  5.66185743156440e-02 ,  2.21983420701025e-02 ,  3.49851238161996e-02 ), ( -3.71501795080909e-03 , -3.61710716139713e-03 , -2.42772046554661e-02 ), ( -1.82774681201741e-02 , -1.55307982010578e-02 , -9.63973408755327e-02 ), ( -5.23566890301552e-02 , -1.39972246478159e-02 ,  3.40864271931882e-02 ), ( -1.22175571268548e-01 , -3.86466486191643e-02 ,  1.86622092763202e-02 ), ( -1.64822359079624e-01 , -4.47671337353124e-02 ,  1.00154681170970e-01 ), ( -1.07567551526852e-01 , -3.83958029009566e-02 , -2.80293564394553e-02 ), ( -1.45476752410774e-01 , -5.67879292724929e-02 , -8.73592958614700e-02 ), ( -5.05441106137904e-02 , -1.70817490308973e-02 , -3.40580986306796e-03 ), ( -2.71933321735205e-02 , -1.34443945792793e-02 , -4.51148137209192e-02 ), (  3.31567041165365e-02 ,  1.15510292059906e-02 ,  5.74912202390174e-03 ), (  5.12548771500154e-03 , -1.12183356352275e-02 , -1.31413667649949e-01 ), ( -1.26969732526753e-02 , -2.26183691537531e-02 , -1.87318333347491e-01 ), (  5.24245184693471e-02 ,  3.14609573447067e-03 , -1.44714743694516e-01 ), (  8.19383039125556e-02 ,  5.09086058050195e-03 , -2.24419711810447e-01 ), (  1.44220385621418e-01 ,  2.66904650807004e-02 , -2.14617859029491e-01 ), (  1.93864419091029e-02 , -2.11470238825605e-02 , -2.80502113489434e-01 ), (  2.04525315757620e-02 , -2.78858915037756e-02 , -3.52657316455056e-01 ), ( -3.71632993521555e-02 , -3.66797004597271e-02 , -2.47902622416249e-01 ), ( -1.02267285942677e-01 , -6.26433434786494e-02 , -2.92591665316858e-01 ), ( -1.43045087993155e-01 , -7.12254412658033e-02 , -2.42444060097500e-01 ), ( -1.60941311107296e-01 , -8.41541902437907e-02 , -3.13653263595172e-01 ), ( -1.90309037605197e-01 , -1.00456379160913e-01 , -3.80513460538421e-01 ), ( -2.00504352349957e-01 , -9.73911287359829e-02 , -3.14959089005219e-01 ), ( -2.43524891112127e-01 , -1.14300390862316e-01 , -3.41971994990497e-01 ), ( -1.22830298603008e-01 , -7.23705604781537e-02 , -3.22238645318066e-01 ), ( -1.80222707121762e-01 , -8.49047305933428e-02 , -2.56291639019387e-01 ), ( -2.34653139435091e-01 , -1.04250056839972e-01 , -2.69626339802510e-01 ), ( -2.70870098773619e-01 , -1.08136056803538e-01 , -1.87075129014182e-01 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 29, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 29, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: getnumatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: Executing script function "cv_getnumatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: getnumactiveatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: Executing script function "cv_getnumactiveatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: getnumactiveatomgroups
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: Executing script function "cv_getnumactiveatomgroups"
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 30
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 30, atoms_ids[size = 51] = { 0, 3, 9, 10, 5, 11, 13, 15, 19, 20, 21, 23, 25, 29, 30, 31, 33, 35, 39, 40, 41, 43, 45, 49, 50, 51, 53, 55, 59, 60, 61, 63, 65, 69, 70, 71, 73, 75, 79, 80, 81, 83, 85, 89, 90, 91, 92, 93, 96, 98, 100 }
+colvars: Step 30, atoms_refcount[size = 51] = { 5, 5, 5, 5, 3, 5, 5, 3, 5, 5, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3 }
+colvars: Step 30, atoms_masses[size = 51] = { 14.007, 12.011, 12.011, 15.999, 12.011, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011, 12.011 }
+colvars: Step 30, atoms_charges[size = 51] = { -0.62, -0.1, 0.51, -0.51, -0.27, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, 0.07, -0.27 }
+colvars: Step 30, atoms_positions[size = 51] = { (  8.23387051394085e+00 ,  4.35866132345685e-02 , -7.23379518931402e-01 ), (  6.83395764559833e+00 , -5.91089414177458e-01 , -5.26867516248850e-01 ), (  6.11844619554635e+00 , -3.66594500965152e-01 ,  8.06110774178722e-01 ), (  4.90544760404356e+00 , -1.49063762224549e-01 ,  7.46683558459345e-01 ), (  7.00179272944133e+00 , -2.07095885497099e+00 , -8.75491056010624e-01 ), (  6.80941031387781e+00 , -2.92349902978454e-01 ,  1.96504835762460e+00 ), (  6.10077003277008e+00 , -2.23592931295068e-01 ,  3.17803416944414e+00 ), (  7.13947148087372e+00 , -3.44628618609811e-01 ,  4.38752600282718e+00 ), (  5.32828031549080e+00 ,  1.06825676317885e+00 ,  3.36907522328697e+00 ), (  4.18676490629667e+00 ,  1.00588609446256e+00 ,  3.78152103880474e+00 ), (  5.84769593592378e+00 ,  2.25258259280822e+00 ,  2.97223352646978e+00 ), (  5.15712897643352e+00 ,  3.55259326287517e+00 ,  2.88787080381333e+00 ), (  6.30263481720254e+00 ,  4.47262732959847e+00 ,  2.28857170764563e+00 ), (  3.85884878145450e+00 ,  3.64400695573177e+00 ,  2.02575330229727e+00 ), (  2.81492116217015e+00 ,  4.16816889347436e+00 ,  2.43606553713223e+00 ), (  3.91221506128496e+00 ,  3.19160143027793e+00 ,  7.44232253440439e-01 ), (  2.76018260154900e+00 ,  3.06614324543301e+00 , -7.24728508156735e-02 ), (  3.11761872578935e+00 ,  2.65220893877964e+00 , -1.54194181951570e+00 ), (  1.55052096634640e+00 ,  2.20390576899866e+00 ,  4.24310057950213e-01 ), (  4.08967072570339e-01 ,  2.61691637371786e+00 ,  4.60295766316534e-01 ), (  2.06471405218342e+00 ,  1.14152786367528e+00 ,  1.04547520577357e+00 ), (  1.22363440295663e+00 ,  1.34422713256255e-01 ,  1.68340962837078e+00 ), (  2.08296960540123e+00 , -1.09270347969594e+00 ,  2.03943454632966e+00 ), (  5.75140118533064e-01 ,  6.15852237276473e-01 ,  2.95696634425776e+00 ), ( -5.87337993010753e-01 ,  3.56102791107019e-01 ,  3.18139678367157e+00 ), (  1.28686553960385e+00 ,  1.38985539851835e+00 ,  3.75387808173765e+00 ), (  8.71581213781113e-01 ,  1.97937280596719e+00 ,  5.03368878532427e+00 ), (  2.09091280725987e+00 ,  2.75784401097805e+00 ,  5.72539968524939e+00 ), ( -3.57768212748633e-01 ,  2.90074927861900e+00 ,  4.95461545553292e+00 ), ( -1.11554222952123e+00 ,  3.06903884572973e+00 ,  5.88224856520018e+00 ), ( -5.43470468797353e-01 ,  3.50723766989847e+00 ,  3.78020889899794e+00 ), ( -1.46908402225090e+00 ,  4.48404195684652e+00 ,  3.41539030314352e+00 ), ( -7.38749726302167e-01 ,  5.43800592755974e+00 ,  2.47858102155479e+00 ), ( -2.74614024084795e+00 ,  3.94571582605938e+00 ,  2.78688191587597e+00 ), ( -3.80456188043702e+00 ,  4.56545175952191e+00 ,  2.81308347109975e+00 ), ( -2.69031627012295e+00 ,  2.63355520190254e+00 ,  2.35502689986891e+00 ), ( -3.80117961442763e+00 ,  1.82603520976220e+00 ,  2.00519120200254e+00 ), ( -3.35743595995106e+00 ,  8.77447571394055e-01 ,  8.07147138799860e-01 ), ( -4.25203598650743e+00 ,  1.04190649943011e+00 ,  3.24011232459274e+00 ), ( -5.47081705260917e+00 ,  7.52645385579587e-01 ,  3.33996390727483e+00 ), ( -3.37088261372906e+00 ,  7.28293718826388e-01 ,  4.16764293445449e+00 ), ( -3.66962243217793e+00 ,  7.96804089726750e-02 ,  5.48044598803836e+00 ), ( -2.37718892734588e+00 , -3.15323915248872e-01 ,  6.13149608054584e+00 ), ( -4.48261437121052e+00 ,  9.22182642162836e-01 ,  6.42059748851612e+00 ), ( -5.35984713546564e+00 ,  5.71444489587300e-01 ,  7.19966823538954e+00 ), ( -6.30875455261292e+00 ,  3.62359930558049e+00 ,  6.75317130616448e+00 ), ( -7.00531321202099e+00 ,  4.29797500437580e+00 ,  7.51152444314271e+00 ), ( -6.64119633275520e+00 ,  3.16227875394137e+00 ,  5.53266077125256e+00 ), ( -4.10677583560449e+00 ,  2.25507037452862e+00 ,  6.39721827362956e+00 ), ( -4.81640955795581e+00 ,  3.28303404577876e+00 ,  7.24690223413902e+00 ), ( -4.02142734029468e+00 ,  4.56265150640650e+00 ,  7.27333485760413e+00 ) }
+colvars: Step 30, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 30, atom_groups_ids[size = 0] = 
+colvars: Step 30, atom_groups_refcount[size = 0] = 
+colvars: Step 30, atom_groups_masses[size = 0] = 
+colvars: Step 30, atom_groups_charges[size = 0] = 
+colvars: Step 30, atom_groups_coms[size = 0] = 
+colvars: Step 30, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 30, volmaps_ids[size = 0] = 
+colvars: Step 30, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 30
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   [1/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = group2, cvc = 0
+colvars:   [2/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = group1, cvc = 0
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar "group2", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar "group1", components 0 through 1.
+colvars:     Colvar component no. 1 within colvar "group2" has value (  6.80941031387781e+00 , -2.92349902978454e-01 ,  1.96504835762460e+00 ,  6.10077003277008e+00 , -2.23592931295068e-01 ,  3.17803416944414e+00 ,  5.32828031549080e+00 ,  1.06825676317885e+00 ,  3.36907522328697e+00 ,  4.18676490629667e+00 ,  1.00588609446256e+00 ,  3.78152103880474e+00 ).
+colvars:   [3/4]: calc_colvars_items_smp(), first = 3, last = 3, cv = fitting_group1, cvc = 0
+colvars:   Calculating gradients of colvar "group2".
+colvars:   Calculating colvar components.
+colvars:     Done calculating gradients of colvar "group2".
+colvars:   Done calculating colvar "group2".
+colvars:   Calculating colvar "fitting_group1", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:     Colvar component no. 1 within colvar "one" has value ( -2.93283423674133e-01 , -1.27196382432982e-02 ,  9.55940920873742e-01 ).
+colvars:     Colvar component no. 1 within colvar "group1" has value (  8.23387051394085e+00 ,  4.35866132345685e-02 , -7.23379518931402e-01 ,  6.83395764559833e+00 , -5.91089414177458e-01 , -5.26867516248850e-01 ,  6.11844619554635e+00 , -3.66594500965152e-01 ,  8.06110774178722e-01 ,  4.90544760404356e+00 , -1.49063762224549e-01 ,  7.46683558459345e-01 ).
+colvars:   Calculating gradients of colvar "one".
+colvars:   Calculating gradients of colvar "group1".
+colvars:     Calculating fit gradients.
+colvars:     Done calculating gradients of colvar "group1".
+colvars:   Done calculating colvar "group1".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Colvar component no. 1 within colvar "fitting_group1" has value (  8.23387051394085e+00 ,  4.35866132345685e-02 , -7.23379518931402e-01 ,  6.83395764559833e+00 , -5.91089414177458e-01 , -5.26867516248850e-01 ,  7.00179272944133e+00 , -2.07095885497099e+00 , -8.75491056010624e-01 ,  6.11844619554635e+00 , -3.66594500965152e-01 ,  8.06110774178722e-01 ,  4.90544760404356e+00 , -1.49063762224549e-01 ,  7.46683558459345e-01 ,  6.80941031387781e+00 , -2.92349902978454e-01 ,  1.96504835762460e+00 ,  6.10077003277008e+00 , -2.23592931295068e-01 ,  3.17803416944414e+00 ,  7.13947148087372e+00 , -3.44628618609811e-01 ,  4.38752600282718e+00 ,  5.32828031549080e+00 ,  1.06825676317885e+00 ,  3.36907522328697e+00 ,  4.18676490629667e+00 ,  1.00588609446256e+00 ,  3.78152103880474e+00 ,  5.84769593592378e+00 ,  2.25258259280822e+00 ,  2.97223352646978e+00 ,  5.15712897643352e+00 ,  3.55259326287517e+00 ,  2.88787080381333e+00 ,  6.30263481720254e+00 ,  4.47262732959847e+00 ,  2.28857170764563e+00 ,  3.85884878145450e+00 ,  3.64400695573177e+00 ,  2.02575330229727e+00 ,  2.81492116217015e+00 ,  4.16816889347436e+00 ,  2.43606553713223e+00 ,  3.91221506128496e+00 ,  3.19160143027793e+00 ,  7.44232253440439e-01 ,  2.76018260154900e+00 ,  3.06614324543301e+00 , -7.24728508156735e-02 ,  3.11761872578935e+00 ,  2.65220893877964e+00 , -1.54194181951570e+00 ,  1.55052096634640e+00 ,  2.20390576899866e+00 ,  4.24310057950213e-01 ,  4.08967072570339e-01 ,  2.61691637371786e+00 ,  4.60295766316534e-01 ,  2.06471405218342e+00 ,  1.14152786367528e+00 ,  1.04547520577357e+00 ,  1.22363440295663e+00 ,  1.34422713256255e-01 ,  1.68340962837078e+00 ,  2.08296960540123e+00 , -1.09270347969594e+00 ,  2.03943454632966e+00 ,  5.75140118533064e-01 ,  6.15852237276473e-01 ,  2.95696634425776e+00 , -5.87337993010753e-01 ,  3.56102791107019e-01 ,  3.18139678367157e+00 ,  1.28686553960385e+00 ,  1.38985539851835e+00 ,  3.75387808173765e+00 ,  8.71581213781113e-01 ,  1.97937280596719e+00 ,  5.03368878532427e+00 ,  2.09091280725987e+00 ,  2.75784401097805e+00 ,  5.72539968524939e+00 , -3.57768212748633e-01 ,  2.90074927861900e+00 ,  4.95461545553292e+00 , -1.11554222952123e+00 ,  3.06903884572973e+00 ,  5.88224856520018e+00 , -5.43470468797353e-01 ,  3.50723766989847e+00 ,  3.78020889899794e+00 , -1.46908402225090e+00 ,  4.48404195684652e+00 ,  3.41539030314352e+00 , -7.38749726302167e-01 ,  5.43800592755974e+00 ,  2.47858102155479e+00 , -2.74614024084795e+00 ,  3.94571582605938e+00 ,  2.78688191587597e+00 , -3.80456188043702e+00 ,  4.56545175952191e+00 ,  2.81308347109975e+00 , -2.69031627012295e+00 ,  2.63355520190254e+00 ,  2.35502689986891e+00 , -3.80117961442763e+00 ,  1.82603520976220e+00 ,  2.00519120200254e+00 , -3.35743595995106e+00 ,  8.77447571394055e-01 ,  8.07147138799860e-01 , -4.25203598650743e+00 ,  1.04190649943011e+00 ,  3.24011232459274e+00 , -5.47081705260917e+00 ,  7.52645385579587e-01 ,  3.33996390727483e+00 , -3.37088261372906e+00 ,  7.28293718826388e-01 ,  4.16764293445449e+00 , -3.66962243217793e+00 ,  7.96804089726750e-02 ,  5.48044598803836e+00 , -2.37718892734588e+00 , -3.15323915248872e-01 ,  6.13149608054584e+00 , -4.48261437121052e+00 ,  9.22182642162836e-01 ,  6.42059748851612e+00 , -5.35984713546564e+00 ,  5.71444489587300e-01 ,  7.19966823538954e+00 , -6.30875455261292e+00 ,  3.62359930558049e+00 ,  6.75317130616448e+00 , -7.00531321202099e+00 ,  4.29797500437580e+00 ,  7.51152444314271e+00 , -6.64119633275520e+00 ,  3.16227875394137e+00 ,  5.53266077125256e+00 , -4.10677583560449e+00 ,  2.25507037452862e+00 ,  6.39721827362956e+00 , -4.81640955795581e+00 ,  3.28303404577876e+00 ,  7.24690223413902e+00 , -4.02142734029468e+00 ,  4.56265150640650e+00 ,  7.27333485760413e+00 ).
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:   Calculating gradients of colvar "fitting_group1".
+colvars:     Done calculating gradients of colvar "fitting_group1".
+colvars:   Done calculating colvar "fitting_group1".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Calculating fit gradients.
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value ( -2.93283423674133e-01 , -1.27196382432982e-02 ,  9.55940920873742e-01 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "group1"'s properties.
+colvars:   Colvar "group1" has value (  8.23387051394085e+00 ,  4.35866132345685e-02 , -7.23379518931402e-01 ,  6.83395764559833e+00 , -5.91089414177458e-01 , -5.26867516248850e-01 ,  6.11844619554635e+00 , -3.66594500965152e-01 ,  8.06110774178722e-01 ,  4.90544760404356e+00 , -1.49063762224549e-01 ,  7.46683558459345e-01 ).
+colvars:   Done calculating colvar "group1"'s properties.
+colvars:   Calculating colvar "group2"'s properties.
+colvars:   Colvar "group2" has value (  6.80941031387781e+00 , -2.92349902978454e-01 ,  1.96504835762460e+00 ,  6.10077003277008e+00 , -2.23592931295068e-01 ,  3.17803416944414e+00 ,  5.32828031549080e+00 ,  1.06825676317885e+00 ,  3.36907522328697e+00 ,  4.18676490629667e+00 ,  1.00588609446256e+00 ,  3.78152103880474e+00 ).
+colvars:   Done calculating colvar "group2"'s properties.
+colvars:   Calculating colvar "fitting_group1"'s properties.
+colvars:   Colvar "fitting_group1" has value (  8.23387051394085e+00 ,  4.35866132345685e-02 , -7.23379518931402e-01 ,  6.83395764559833e+00 , -5.91089414177458e-01 , -5.26867516248850e-01 ,  7.00179272944133e+00 , -2.07095885497099e+00 , -8.75491056010624e-01 ,  6.11844619554635e+00 , -3.66594500965152e-01 ,  8.06110774178722e-01 ,  4.90544760404356e+00 , -1.49063762224549e-01 ,  7.46683558459345e-01 ,  6.80941031387781e+00 , -2.92349902978454e-01 ,  1.96504835762460e+00 ,  6.10077003277008e+00 , -2.23592931295068e-01 ,  3.17803416944414e+00 ,  7.13947148087372e+00 , -3.44628618609811e-01 ,  4.38752600282718e+00 ,  5.32828031549080e+00 ,  1.06825676317885e+00 ,  3.36907522328697e+00 ,  4.18676490629667e+00 ,  1.00588609446256e+00 ,  3.78152103880474e+00 ,  5.84769593592378e+00 ,  2.25258259280822e+00 ,  2.97223352646978e+00 ,  5.15712897643352e+00 ,  3.55259326287517e+00 ,  2.88787080381333e+00 ,  6.30263481720254e+00 ,  4.47262732959847e+00 ,  2.28857170764563e+00 ,  3.85884878145450e+00 ,  3.64400695573177e+00 ,  2.02575330229727e+00 ,  2.81492116217015e+00 ,  4.16816889347436e+00 ,  2.43606553713223e+00 ,  3.91221506128496e+00 ,  3.19160143027793e+00 ,  7.44232253440439e-01 ,  2.76018260154900e+00 ,  3.06614324543301e+00 , -7.24728508156735e-02 ,  3.11761872578935e+00 ,  2.65220893877964e+00 , -1.54194181951570e+00 ,  1.55052096634640e+00 ,  2.20390576899866e+00 ,  4.24310057950213e-01 ,  4.08967072570339e-01 ,  2.61691637371786e+00 ,  4.60295766316534e-01 ,  2.06471405218342e+00 ,  1.14152786367528e+00 ,  1.04547520577357e+00 ,  1.22363440295663e+00 ,  1.34422713256255e-01 ,  1.68340962837078e+00 ,  2.08296960540123e+00 , -1.09270347969594e+00 ,  2.03943454632966e+00 ,  5.75140118533064e-01 ,  6.15852237276473e-01 ,  2.95696634425776e+00 , -5.87337993010753e-01 ,  3.56102791107019e-01 ,  3.18139678367157e+00 ,  1.28686553960385e+00 ,  1.38985539851835e+00 ,  3.75387808173765e+00 ,  8.71581213781113e-01 ,  1.97937280596719e+00 ,  5.03368878532427e+00 ,  2.09091280725987e+00 ,  2.75784401097805e+00 ,  5.72539968524939e+00 , -3.57768212748633e-01 ,  2.90074927861900e+00 ,  4.95461545553292e+00 , -1.11554222952123e+00 ,  3.06903884572973e+00 ,  5.88224856520018e+00 , -5.43470468797353e-01 ,  3.50723766989847e+00 ,  3.78020889899794e+00 , -1.46908402225090e+00 ,  4.48404195684652e+00 ,  3.41539030314352e+00 , -7.38749726302167e-01 ,  5.43800592755974e+00 ,  2.47858102155479e+00 , -2.74614024084795e+00 ,  3.94571582605938e+00 ,  2.78688191587597e+00 , -3.80456188043702e+00 ,  4.56545175952191e+00 ,  2.81308347109975e+00 , -2.69031627012295e+00 ,  2.63355520190254e+00 ,  2.35502689986891e+00 , -3.80117961442763e+00 ,  1.82603520976220e+00 ,  2.00519120200254e+00 , -3.35743595995106e+00 ,  8.77447571394055e-01 ,  8.07147138799860e-01 , -4.25203598650743e+00 ,  1.04190649943011e+00 ,  3.24011232459274e+00 , -5.47081705260917e+00 ,  7.52645385579587e-01 ,  3.33996390727483e+00 , -3.37088261372906e+00 ,  7.28293718826388e-01 ,  4.16764293445449e+00 , -3.66962243217793e+00 ,  7.96804089726750e-02 ,  5.48044598803836e+00 , -2.37718892734588e+00 , -3.15323915248872e-01 ,  6.13149608054584e+00 , -4.48261437121052e+00 ,  9.22182642162836e-01 ,  6.42059748851612e+00 , -5.35984713546564e+00 ,  5.71444489587300e-01 ,  7.19966823538954e+00 , -6.30875455261292e+00 ,  3.62359930558049e+00 ,  6.75317130616448e+00 , -7.00531321202099e+00 ,  4.29797500437580e+00 ,  7.51152444314271e+00 , -6.64119633275520e+00 ,  3.16227875394137e+00 ,  5.53266077125256e+00 , -4.10677583560449e+00 ,  2.25507037452862e+00 ,  6.39721827362956e+00 , -4.81640955795581e+00 ,  3.28303404577876e+00 ,  7.24690223413902e+00 , -4.02142734029468e+00 ,  4.56265150640650e+00 ,  7.27333485760413e+00 ).
+colvars:   Done calculating colvar "fitting_group1"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( 65.5967 , 6.55967 , 13.1193 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( 65.5967 , 6.55967 , 13.1193 ) to colvar "one".
+colvars: Adding total bias energy: 55.9013
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "group1".
+colvars:   Done updating colvar "group1".
+colvars:   Updating colvar "group2".
+colvars:   Done updating colvar "group2".
+colvars:   Updating colvar "fitting_group1".
+colvars:   Done updating colvar "fitting_group1".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( 65.5967 , 6.55967 , 13.1193 )
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( -5.191 , -0.547183 , -1.47905 )
+colvars:   ( -4.45128 , -0.46921 , -1.26828 )
+colvars:   ( -4.45128 , -0.46921 , -1.26828 )
+colvars:   ( -5.92923 , -0.625001 , -1.68939 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.932346 , 0.206377 , 0.638445 )
+colvars:   ( 0.808364 , 0.279981 , 0.663164 )
+colvars:   ( 0.791301 , 0.272923 , 0.64411 )
+colvars:   ( 0.692712 , 0.280195 , 0.5968 )
+colvars:   ( 0.680396 , 0.210468 , 0.498605 )
+colvars:   ( 0.603259 , 0.360583 , 0.650278 )
+colvars:   ( 0.492442 , 0.374646 , 0.604794 )
+colvars:   ( 0.413138 , 0.476033 , 0.691557 )
+colvars:   ( 0.407588 , 0.327808 , 0.494705 )
+colvars:   ( 0.371761 , 0.28404 , 0.416878 )
+colvars:   ( 0.376781 , 0.333439 , 0.484309 )
+colvars:   ( 0.302734 , 0.288423 , 0.382828 )
+colvars:   ( 0.274208 , 0.318908 , 0.406218 )
+colvars:   ( 0.367376 , 0.186346 , 0.286716 )
+colvars:   ( 0.30659 , 0.140745 , 0.192111 )
+colvars:   ( 0.494516 , 0.148142 , 0.310066 )
+colvars:   ( 0.569644 , 0.0528405 , 0.228848 )
+colvars:   ( 0.703717 , 0.0315265 , 0.27826 )
+colvars:   ( 0.578982 , 0.0193411 , 0.190463 )
+colvars:   ( 0.562665 , -0.0488283 , 0.0919979 )
+colvars:   ( 0.601028 , 0.0694035 , 0.268572 )
+colvars:   ( 0.599913 , 0.0522514 , 0.245521 )
+colvars:   ( 0.63813 , 0.11999 , 0.356042 )
+colvars:   ( 0.471228 , 0.0563151 , 0.176676 )
+colvars:   ( 0.464346 , -0.00234667 , 0.0960701 )
+colvars:   ( 0.365488 , 0.124619 , 0.204982 )
+colvars:   ( 0.236541 , 0.133018 , 0.141651 )
+colvars:   ( 0.141629 , 0.222432 , 0.203776 )
+colvars:   ( 0.207013 , 0.0558573 , 0.0238263 )
+colvars:   ( 0.156162 , 0.0176842 , -0.0553488 )
+colvars:   ( 0.241358 , 0.0294788 , 0.00915434 )
+colvars:   ( 0.226516 , -0.0463143 , -0.0984203 )
+colvars:   ( 0.262575 , -0.0494032 , -0.0816775 )
+colvars:   ( 0.304627 , -0.136013 , -0.170599 )
+colvars:   ( 0.259041 , -0.191803 , -0.269757 )
+colvars:   ( 0.424114 , -0.151285 , -0.121699 )
+colvars:   ( 0.504548 , -0.230045 , -0.178247 )
+colvars:   ( 0.640519 , -0.232189 , -0.102696 )
+colvars:   ( 0.456029 , -0.235192 , -0.212931 )
+colvars:   ( 0.461837 , -0.30645 , -0.30268 )
+colvars:   ( 0.405848 , -0.158843 , -0.142099 )
+colvars:   ( 0.35011 , -0.152769 , -0.166282 )
+colvars:   ( 0.333317 , -0.0622691 , -0.0577221 )
+colvars:   ( 0.222332 , -0.162509 , -0.252638 )
+colvars:   ( 0.197298 , -0.206712 , -0.324813 )
+colvars:   ( 0.0130725 , -0.210946 , -0.436504 )
+colvars:   ( -0.0811659 , -0.229975 , -0.515669 )
+colvars:   ( 0.116757 , -0.262599 , -0.444241 )
+colvars:   ( 0.137266 , -0.12022 , -0.246407 )
+colvars:   ( 0.0135809 , -0.125308 , -0.324327 )
+colvars:   ( -0.0787918 , -0.0411915 , -0.267659 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( 5.191 , 0.547183 , 1.47905 )
+colvars:   ( 4.45128 , 0.46921 , 1.26828 )
+colvars:   ( 4.45128 , 0.46921 , 1.26828 )
+colvars:   ( 5.92923 , 0.625001 , 1.68939 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( -0.644429 , -0.0854198 , -0.37993 )
+colvars:   ( -0.580056 , -0.173214 , -0.345616 )
+colvars:   ( -0.525945 , -0.149611 , -0.283131 )
+colvars:   ( -0.540562 , -0.202376 , -0.316032 )
+colvars:   ( -0.530375 , -0.139755 , -0.284174 )
+colvars:   ( -0.516134 , -0.300189 , -0.325286 )
+colvars:   ( -0.483611 , -0.343029 , -0.307427 )
+colvars:   ( -0.462228 , -0.457099 , -0.325353 )
+colvars:   ( -0.41712 , -0.305235 , -0.227609 )
+colvars:   ( -0.413232 , -0.278353 , -0.214421 )
+colvars:   ( -0.363952 , -0.299057 , -0.17209 )
+colvars:   ( -0.299897 , -0.259644 , -0.0941589 )
+colvars:   ( -0.247415 , -0.275325 , -0.046878 )
+colvars:   ( -0.319307 , -0.149975 , -0.0757713 )
+colvars:   ( -0.286872 , -0.118772 , -0.0324257 )
+colvars:   ( -0.375105 , -0.0890983 , -0.110772 )
+colvars:   ( -0.402078 , 0.0152993 , -0.101798 )
+colvars:   ( -0.453106 , 0.0658187 , -0.135587 )
+colvars:   ( -0.44302 , 0.0311195 , -0.137445 )
+colvars:   ( -0.431038 , 0.0915208 , -0.104552 )
+colvars:   ( -0.4907 , -0.0264961 , -0.20522 )
+colvars:   ( -0.528341 , -0.0281942 , -0.243602 )
+colvars:   ( -0.581931 , -0.0979139 , -0.321491 )
+colvars:   ( -0.475153 , -0.0599866 , -0.201176 )
+colvars:   ( -0.482863 , -0.0131499 , -0.19274 )
+colvars:   ( -0.41797 , -0.138847 , -0.170995 )
+colvars:   ( -0.358767 , -0.171987 , -0.122995 )
+colvars:   ( -0.306425 , -0.26773 , -0.103507 )
+colvars:   ( -0.314499 , -0.0944004 , -0.0517483 )
+colvars:   ( -0.30156 , -0.0745943 , -0.0319157 )
+colvars:   ( -0.291702 , -0.0465781 , -0.0123412 )
+colvars:   ( -0.253383 , 0.0330348 , 0.0536317 )
+colvars:   ( -0.228969 , 0.0612102 , 0.0878779 )
+colvars:   ( -0.299247 , 0.125157 , 0.0393974 )
+colvars:   ( -0.271427 , 0.169636 , 0.0826935 )
+colvars:   ( -0.371565 , 0.154866 , -0.022956 )
+colvars:   ( -0.422574 , 0.235743 , -0.046241 )
+colvars:   ( -0.496382 , 0.259552 , -0.112128 )
+colvars:   ( -0.436706 , 0.214576 , -0.0677412 )
+colvars:   ( -0.441452 , 0.279228 , -0.0501769 )
+colvars:   ( -0.443156 , 0.122476 , -0.106028 )
+colvars:   ( -0.452613 , 0.0903393 , -0.126623 )
+colvars:   ( -0.476708 , -0.00897167 , -0.185118 )
+colvars:   ( -0.383397 , 0.0785284 , -0.0612022 )
+colvars:   ( -0.387767 , 0.106472 , -0.0559396 )
+colvars:   ( -0.213313 , 0.113811 , 0.121765 )
+colvars:   ( -0.162011 , 0.115924 , 0.174008 )
+colvars:   ( -0.239304 , 0.190677 , 0.122216 )
+colvars:   ( -0.317472 , 0.0354017 , -0.00990243 )
+colvars:   ( -0.248101 , 0.0211007 , 0.0548143 )
+colvars:   ( -0.191851 , -0.0670919 , 0.0808348 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 30.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.colvars.traj".
+colvars: Saving collective variables state to "test.restart.tmp.colvars.state".
+colvars: Using colvarproxy_namd::output_stream()
+colvars:   Writing formatted state for bias "harmonic1"
+colvars: colvarmodule::end_of_step(), step = 30.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "group1".
+colvars:   End of step for colvar "group2".
+colvars:   End of step for colvar "fitting_group1".
+colvars: ----------------------------------------------------------------------
+colvars: Step 30, atoms_new_colvar_forces = { ( -4.90307975326005e+00 , -4.26225733543381e-01 , -1.22053308603671e+00 ), ( -4.22297087183505e+00 , -3.62442494199016e-01 , -9.50735661238479e-01 ), ( -4.29912876445352e+00 , -3.91390533005689e-01 , -9.87515580247239e-01 ), ( -5.77921092303390e+00 , -5.54287649069281e-01 , -1.47495977987086e+00 ), (  2.65356136002934e-01 ,  1.23311593976203e-01 ,  3.60978862767604e-01 ), (  5.27812205617514e+00 ,  6.07577602247141e-01 ,  1.80404050943655e+00 ), (  4.46010973872665e+00 ,  5.00825927650522e-01 ,  1.56565042090778e+00 ), ( -4.90897880799366e-02 ,  1.89343442395363e-02 ,  3.66203231954696e-01 ), (  4.44174750876430e+00 ,  4.91782779902844e-01 ,  1.53537982250556e+00 ), (  5.88776138997431e+00 ,  6.30688490985852e-01 ,  1.89184786482823e+00 ), (  1.28283537456188e-02 ,  3.43817190501085e-02 ,  3.12219109929325e-01 ), (  2.83771733227506e-03 ,  2.87788165107353e-02 ,  2.88669034847300e-01 ), (  2.67932791979905e-02 ,  4.35828210810016e-02 ,  3.59340026944051e-01 ), (  4.80684918524901e-02 ,  3.63712934235141e-02 ,  2.10944480492789e-01 ), (  1.97178060164150e-02 ,  2.19729176863718e-02 ,  1.59685074926066e-01 ), (  1.19411355480934e-01 ,  5.90439089539159e-02 ,  1.99294600559298e-01 ), (  1.67565738963702e-01 ,  6.81398575978061e-02 ,  1.27049685373802e-01 ), (  2.50610767595632e-01 ,  9.73451889769484e-02 ,  1.42672772601171e-01 ), (  1.35961527713089e-01 ,  5.04606763981971e-02 ,  5.30179462490662e-02 ), (  1.31626466862644e-01 ,  4.26925863778725e-02 , -1.25537800418007e-02 ), (  1.10328293789497e-01 ,  4.29073593685366e-02 ,  6.33528096761839e-02 ), (  7.15716970003757e-02 ,  2.40572059566817e-02 ,  1.91907793334617e-03 ), (  5.61987920052449e-02 ,  2.20759052549978e-02 ,  3.45506974196925e-02 ), ( -3.92544322628813e-03 , -3.67147461751479e-03 , -2.44998085731401e-02 ), ( -1.85163739274176e-02 , -1.54965444868468e-02 , -9.66701812716143e-02 ), ( -5.24817497216751e-02 , -1.42279729139575e-02 ,  3.39871081690175e-02 ), ( -1.22226267813040e-01 , -3.89689410312519e-02 ,  1.86552866093206e-02 ), ( -1.64795590399548e-01 , -4.52987029464466e-02 ,  1.00269326059522e-01 ), ( -1.07485701129673e-01 , -3.85431349333781e-02 , -2.79219738188176e-02 ), ( -1.45398113546843e-01 , -5.69100868662167e-02 , -8.72644510579588e-02 ), ( -5.03442862864434e-02 , -1.70992094567624e-02 , -3.18690917892174e-03 ), ( -2.68668696109236e-02 , -1.32795723850870e-02 , -4.47886120406747e-02 ), (  3.36063332857089e-02 ,  1.18069508173135e-02 ,  6.20045228222160e-03 ), (  5.37996985271089e-03 , -1.08555182075379e-02 , -1.31201903447125e-01 ), ( -1.23863135856905e-02 , -2.21672711799062e-02 , -1.87063462802220e-01 ), (  5.25495022970470e-02 ,  3.58042204385178e-03 , -1.44654917000879e-01 ), (  8.19745689427886e-02 ,  5.69771351052933e-03 , -2.24488208253491e-01 ), (  1.44137616563263e-01 ,  2.73634872833788e-02 , -2.14824060751566e-01 ), (  1.93236245879557e-02 , -2.06160606388858e-02 , -2.80672285281673e-01 ), (  2.03859247467640e-02 , -2.72215389072033e-02 , -3.52857389215979e-01 ), ( -3.73078227940338e-02 , -3.63671480543213e-02 , -2.48127007216322e-01 ), ( -1.02502990872602e-01 , -6.24297787506450e-02 , -2.92904792063159e-01 ), ( -1.43391468186843e-01 , -7.12407323732318e-02 , -2.42839706278146e-01 ), ( -1.61064523353043e-01 , -8.39810555831483e-02 , -3.13840511755964e-01 ), ( -1.90469091696610e-01 , -1.00240151837942e-01 , -3.80752983783105e-01 ), ( -2.00240955151833e-01 , -9.71346913169516e-02 , -3.14739172740795e-01 ), ( -2.43176487154285e-01 , -1.14051226274309e-01 , -3.41661320813026e-01 ), ( -1.22546440124743e-01 , -7.19227416119533e-02 , -3.22024727428344e-01 ), ( -1.80206054113815e-01 , -8.48186453910810e-02 , -2.56309436200485e-01 ), ( -2.34519685297022e-01 , -1.04207509689336e-01 , -2.69512431299437e-01 ), ( -2.70642328820642e-01 , -1.08283450022580e-01 , -1.86824062764667e-01 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 30, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 30, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: getnumatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: Executing script function "cv_getnumatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: getnumactiveatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: Executing script function "cv_getnumactiveatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: getnumactiveatomgroups
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: Executing script function "cv_getnumactiveatomgroups"
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 31
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 31, atoms_ids[size = 51] = { 0, 3, 9, 10, 5, 11, 13, 15, 19, 20, 21, 23, 25, 29, 30, 31, 33, 35, 39, 40, 41, 43, 45, 49, 50, 51, 53, 55, 59, 60, 61, 63, 65, 69, 70, 71, 73, 75, 79, 80, 81, 83, 85, 89, 90, 91, 92, 93, 96, 98, 100 }
+colvars: Step 31, atoms_refcount[size = 51] = { 5, 5, 5, 5, 3, 5, 5, 3, 5, 5, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3 }
+colvars: Step 31, atoms_masses[size = 51] = { 14.007, 12.011, 12.011, 15.999, 12.011, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011, 12.011 }
+colvars: Step 31, atoms_charges[size = 51] = { -0.62, -0.1, 0.51, -0.51, -0.27, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, 0.07, -0.27 }
+colvars: Step 31, atoms_positions[size = 51] = { (  8.22542381934642e+00 ,  4.38137743473108e-02 , -7.19620291054511e-01 ), (  6.82959416910687e+00 , -5.97383580286563e-01 , -5.24773325225644e-01 ), (  6.10662655445034e+00 , -3.58905624261097e-01 ,  8.10606745220287e-01 ), (  4.90389828945101e+00 , -1.49973767096478e-01 ,  7.49898149764478e-01 ), (  6.99862931541371e+00 , -2.07395910964527e+00 , -8.67568974643385e-01 ), (  6.80578033569276e+00 , -2.96603002645971e-01 ,  1.96605381019871e+00 ), (  6.09411003864182e+00 , -2.27510296408335e-01 ,  3.18673867921045e+00 ), (  7.14497419758621e+00 , -3.45524141899361e-01 ,  4.39333076564163e+00 ), (  5.32350076846520e+00 ,  1.06710550505983e+00 ,  3.36816062954644e+00 ), (  4.18967541401037e+00 ,  1.00477683341492e+00 ,  3.79190667020650e+00 ), (  5.85055443956478e+00 ,  2.25182954443016e+00 ,  2.97028115425135e+00 ), (  5.14852083348922e+00 ,  3.54755602330275e+00 ,  2.88206623226889e+00 ), (  6.29816547197643e+00 ,  4.46663332802275e+00 ,  2.28614594699954e+00 ), (  3.85883200520895e+00 ,  3.63922436728402e+00 ,  2.02218088752858e+00 ), (  2.82032938923108e+00 ,  4.16685554537813e+00 ,  2.43148015867431e+00 ), (  3.90823079911895e+00 ,  3.18438414673290e+00 ,  7.48937105961854e-01 ), (  2.76446920336375e+00 ,  3.07649753215611e+00 , -7.04562871516674e-02 ), (  3.12275971679476e+00 ,  2.65114321973004e+00 , -1.54195140972224e+00 ), (  1.55413078649145e+00 ,  2.21490189090784e+00 ,  4.25503959006978e-01 ), (  4.14270175753656e-01 ,  2.61655984189511e+00 ,  4.54613742887889e-01 ), (  2.05834193471718e+00 ,  1.13607220316182e+00 ,  1.04677734263664e+00 ), (  1.23685466879391e+00 ,  1.40361714181966e-01 ,  1.67860069408059e+00 ), (  2.08624910163651e+00 , -1.09313299449642e+00 ,  2.04004343834517e+00 ), (  5.74788204227826e-01 ,  6.15318561758292e-01 ,  2.95283366787829e+00 ), ( -5.89937439010981e-01 ,  3.56749652514227e-01 ,  3.18586841039378e+00 ), (  1.28605494288232e+00 ,  1.39766210774256e+00 ,  3.75927316980631e+00 ), (  8.79300716591884e-01 ,  1.97906955320727e+00 ,  5.03609181574402e+00 ), (  2.08238116459080e+00 ,  2.76179089252899e+00 ,  5.72607895327535e+00 ), ( -3.59083544239309e-01 ,  2.89896652613168e+00 ,  4.94898820404714e+00 ), ( -1.11572428551058e+00 ,  3.06951194796054e+00 ,  5.88482115690961e+00 ), ( -5.42187169180604e-01 ,  3.50499123381347e+00 ,  3.77099118695669e+00 ), ( -1.46268031975569e+00 ,  4.48037988434406e+00 ,  3.41654813098619e+00 ), ( -7.45786335642670e-01 ,  5.44229603299638e+00 ,  2.48045722963077e+00 ), ( -2.74753298530087e+00 ,  3.94447594376211e+00 ,  2.77285864687686e+00 ), ( -3.80294829977424e+00 ,  4.57138591255157e+00 ,  2.81296076604628e+00 ), ( -2.69538109697117e+00 ,  2.63432663216405e+00 ,  2.35377479386011e+00 ), ( -3.80459599624279e+00 ,  1.82437654980050e+00 ,  2.00414879694824e+00 ), ( -3.35512325585638e+00 ,  8.79601502060006e-01 ,  7.99977482450302e-01 ), ( -4.25145271767769e+00 ,  1.03742992909174e+00 ,  3.24369637790920e+00 ), ( -5.46371805461782e+00 ,  7.47118259786219e-01 ,  3.34187039072449e+00 ), ( -3.37060866584118e+00 ,  7.28392606558757e-01 ,  4.16387932480070e+00 ), ( -3.66857442981740e+00 ,  7.81641484127516e-02 ,  5.48076695237109e+00 ), ( -2.37223207155897e+00 , -3.10466811258121e-01 ,  6.12845908105643e+00 ), ( -4.48625071769480e+00 ,  9.24790283713843e-01 ,  6.42033675272418e+00 ), ( -5.35850547061473e+00 ,  5.66346626307901e-01 ,  7.19540834605961e+00 ), ( -6.30951335127693e+00 ,  3.61986424323407e+00 ,  6.75455640363207e+00 ), ( -7.01215009480842e+00 ,  4.29890165641281e+00 ,  7.51422649189039e+00 ), ( -6.63254527016206e+00 ,  3.16318975044108e+00 ,  5.53787631786702e+00 ), ( -4.10694496489526e+00 ,  2.25542395604395e+00 ,  6.40082128292832e+00 ), ( -4.81610628218901e+00 ,  3.28577818682328e+00 ,  7.24092545777286e+00 ), ( -4.01646404561254e+00 ,  4.57074955201275e+00 ,  7.27474056067541e+00 ) }
+colvars: Step 31, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 31, atom_groups_ids[size = 0] = 
+colvars: Step 31, atom_groups_refcount[size = 0] = 
+colvars: Step 31, atom_groups_masses[size = 0] = 
+colvars: Step 31, atom_groups_charges[size = 0] = 
+colvars: Step 31, atom_groups_coms[size = 0] = 
+colvars: Step 31, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 31, volmaps_ids[size = 0] = 
+colvars: Step 31, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 31
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   [3/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = group1, cvc = 0
+colvars:   [2/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = group2, cvc = 0
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar "group1", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   [1/4]: calc_colvars_items_smp(), first = 3, last = 3, cv = fitting_group1, cvc = 0
+colvars:   Calculating colvar "fitting_group1", components 0 through 1.
+colvars:     Colvar component no. 1 within colvar "group1" has value (  8.22542381934642e+00 ,  4.38137743473108e-02 , -7.19620291054511e-01 ,  6.82959416910687e+00 , -5.97383580286563e-01 , -5.24773325225644e-01 ,  6.10662655445034e+00 , -3.58905624261097e-01 ,  8.10606745220287e-01 ,  4.90389828945101e+00 , -1.49973767096478e-01 ,  7.49898149764478e-01 ).
+colvars:   Calculating colvar "group2", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating gradients of colvar "group1".
+colvars:     Done calculating gradients of colvar "group1".
+colvars:   Calculating colvar components.
+colvars:     Colvar component no. 1 within colvar "one" has value ( -2.91985130036785e-01 , -1.38601172701375e-02 ,  9.56322425224181e-01 ).
+colvars:   Done calculating colvar "group1".
+colvars:     Colvar component no. 1 within colvar "group2" has value (  6.80578033569276e+00 , -2.96603002645971e-01 ,  1.96605381019871e+00 ,  6.09411003864182e+00 , -2.27510296408335e-01 ,  3.18673867921045e+00 ,  5.32350076846520e+00 ,  1.06710550505983e+00 ,  3.36816062954644e+00 ,  4.18967541401037e+00 ,  1.00477683341492e+00 ,  3.79190667020650e+00 ).
+colvars:   Calculating gradients of colvar "one".
+colvars:   Calculating gradients of colvar "group2".
+colvars:     Done calculating gradients of colvar "group2".
+colvars:   Done calculating colvar "group2".
+colvars:     Calculating fit gradients.
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Colvar component no. 1 within colvar "fitting_group1" has value (  8.22542381934642e+00 ,  4.38137743473108e-02 , -7.19620291054511e-01 ,  6.82959416910687e+00 , -5.97383580286563e-01 , -5.24773325225644e-01 ,  6.99862931541371e+00 , -2.07395910964527e+00 , -8.67568974643385e-01 ,  6.10662655445034e+00 , -3.58905624261097e-01 ,  8.10606745220287e-01 ,  4.90389828945101e+00 , -1.49973767096478e-01 ,  7.49898149764478e-01 ,  6.80578033569276e+00 , -2.96603002645971e-01 ,  1.96605381019871e+00 ,  6.09411003864182e+00 , -2.27510296408335e-01 ,  3.18673867921045e+00 ,  7.14497419758621e+00 , -3.45524141899361e-01 ,  4.39333076564163e+00 ,  5.32350076846520e+00 ,  1.06710550505983e+00 ,  3.36816062954644e+00 ,  4.18967541401037e+00 ,  1.00477683341492e+00 ,  3.79190667020650e+00 ,  5.85055443956478e+00 ,  2.25182954443016e+00 ,  2.97028115425135e+00 ,  5.14852083348922e+00 ,  3.54755602330275e+00 ,  2.88206623226889e+00 ,  6.29816547197643e+00 ,  4.46663332802275e+00 ,  2.28614594699954e+00 ,  3.85883200520895e+00 ,  3.63922436728402e+00 ,  2.02218088752858e+00 ,  2.82032938923108e+00 ,  4.16685554537813e+00 ,  2.43148015867431e+00 ,  3.90823079911895e+00 ,  3.18438414673290e+00 ,  7.48937105961854e-01 ,  2.76446920336375e+00 ,  3.07649753215611e+00 , -7.04562871516674e-02 ,  3.12275971679476e+00 ,  2.65114321973004e+00 , -1.54195140972224e+00 ,  1.55413078649145e+00 ,  2.21490189090784e+00 ,  4.25503959006978e-01 ,  4.14270175753656e-01 ,  2.61655984189511e+00 ,  4.54613742887889e-01 ,  2.05834193471718e+00 ,  1.13607220316182e+00 ,  1.04677734263664e+00 ,  1.23685466879391e+00 ,  1.40361714181966e-01 ,  1.67860069408059e+00 ,  2.08624910163651e+00 , -1.09313299449642e+00 ,  2.04004343834517e+00 ,  5.74788204227826e-01 ,  6.15318561758292e-01 ,  2.95283366787829e+00 , -5.89937439010981e-01 ,  3.56749652514227e-01 ,  3.18586841039378e+00 ,  1.28605494288232e+00 ,  1.39766210774256e+00 ,  3.75927316980631e+00 ,  8.79300716591884e-01 ,  1.97906955320727e+00 ,  5.03609181574402e+00 ,  2.08238116459080e+00 ,  2.76179089252899e+00 ,  5.72607895327535e+00 , -3.59083544239309e-01 ,  2.89896652613168e+00 ,  4.94898820404714e+00 , -1.11572428551058e+00 ,  3.06951194796054e+00 ,  5.88482115690961e+00 , -5.42187169180604e-01 ,  3.50499123381347e+00 ,  3.77099118695669e+00 , -1.46268031975569e+00 ,  4.48037988434406e+00 ,  3.41654813098619e+00 , -7.45786335642670e-01 ,  5.44229603299638e+00 ,  2.48045722963077e+00 , -2.74753298530087e+00 ,  3.94447594376211e+00 ,  2.77285864687686e+00 , -3.80294829977424e+00 ,  4.57138591255157e+00 ,  2.81296076604628e+00 , -2.69538109697117e+00 ,  2.63432663216405e+00 ,  2.35377479386011e+00 , -3.80459599624279e+00 ,  1.82437654980050e+00 ,  2.00414879694824e+00 , -3.35512325585638e+00 ,  8.79601502060006e-01 ,  7.99977482450302e-01 , -4.25145271767769e+00 ,  1.03742992909174e+00 ,  3.24369637790920e+00 , -5.46371805461782e+00 ,  7.47118259786219e-01 ,  3.34187039072449e+00 , -3.37060866584118e+00 ,  7.28392606558757e-01 ,  4.16387932480070e+00 , -3.66857442981740e+00 ,  7.81641484127516e-02 ,  5.48076695237109e+00 , -2.37223207155897e+00 , -3.10466811258121e-01 ,  6.12845908105643e+00 , -4.48625071769480e+00 ,  9.24790283713843e-01 ,  6.42033675272418e+00 , -5.35850547061473e+00 ,  5.66346626307901e-01 ,  7.19540834605961e+00 , -6.30951335127693e+00 ,  3.61986424323407e+00 ,  6.75455640363207e+00 , -7.01215009480842e+00 ,  4.29890165641281e+00 ,  7.51422649189039e+00 , -6.63254527016206e+00 ,  3.16318975044108e+00 ,  5.53787631786702e+00 , -4.10694496489526e+00 ,  2.25542395604395e+00 ,  6.40082128292832e+00 , -4.81610628218901e+00 ,  3.28577818682328e+00 ,  7.24092545777286e+00 , -4.01646404561254e+00 ,  4.57074955201275e+00 ,  7.27474056067541e+00 ).
+colvars:     ( 0 , 0 , 0 )
+colvars:   Calculating gradients of colvar "fitting_group1".
+colvars:     Done calculating gradients of colvar "fitting_group1".
+colvars:   Done calculating colvar "fitting_group1".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Calculating fit gradients.
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value ( -2.91985130036785e-01 , -1.38601172701375e-02 ,  9.56322425224181e-01 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "group1"'s properties.
+colvars:   Colvar "group1" has value (  8.22542381934642e+00 ,  4.38137743473108e-02 , -7.19620291054511e-01 ,  6.82959416910687e+00 , -5.97383580286563e-01 , -5.24773325225644e-01 ,  6.10662655445034e+00 , -3.58905624261097e-01 ,  8.10606745220287e-01 ,  4.90389828945101e+00 , -1.49973767096478e-01 ,  7.49898149764478e-01 ).
+colvars:   Done calculating colvar "group1"'s properties.
+colvars:   Calculating colvar "group2"'s properties.
+colvars:   Colvar "group2" has value (  6.80578033569276e+00 , -2.96603002645971e-01 ,  1.96605381019871e+00 ,  6.09411003864182e+00 , -2.27510296408335e-01 ,  3.18673867921045e+00 ,  5.32350076846520e+00 ,  1.06710550505983e+00 ,  3.36816062954644e+00 ,  4.18967541401037e+00 ,  1.00477683341492e+00 ,  3.79190667020650e+00 ).
+colvars:   Done calculating colvar "group2"'s properties.
+colvars:   Calculating colvar "fitting_group1"'s properties.
+colvars:   Colvar "fitting_group1" has value (  8.22542381934642e+00 ,  4.38137743473108e-02 , -7.19620291054511e-01 ,  6.82959416910687e+00 , -5.97383580286563e-01 , -5.24773325225644e-01 ,  6.99862931541371e+00 , -2.07395910964527e+00 , -8.67568974643385e-01 ,  6.10662655445034e+00 , -3.58905624261097e-01 ,  8.10606745220287e-01 ,  4.90389828945101e+00 , -1.49973767096478e-01 ,  7.49898149764478e-01 ,  6.80578033569276e+00 , -2.96603002645971e-01 ,  1.96605381019871e+00 ,  6.09411003864182e+00 , -2.27510296408335e-01 ,  3.18673867921045e+00 ,  7.14497419758621e+00 , -3.45524141899361e-01 ,  4.39333076564163e+00 ,  5.32350076846520e+00 ,  1.06710550505983e+00 ,  3.36816062954644e+00 ,  4.18967541401037e+00 ,  1.00477683341492e+00 ,  3.79190667020650e+00 ,  5.85055443956478e+00 ,  2.25182954443016e+00 ,  2.97028115425135e+00 ,  5.14852083348922e+00 ,  3.54755602330275e+00 ,  2.88206623226889e+00 ,  6.29816547197643e+00 ,  4.46663332802275e+00 ,  2.28614594699954e+00 ,  3.85883200520895e+00 ,  3.63922436728402e+00 ,  2.02218088752858e+00 ,  2.82032938923108e+00 ,  4.16685554537813e+00 ,  2.43148015867431e+00 ,  3.90823079911895e+00 ,  3.18438414673290e+00 ,  7.48937105961854e-01 ,  2.76446920336375e+00 ,  3.07649753215611e+00 , -7.04562871516674e-02 ,  3.12275971679476e+00 ,  2.65114321973004e+00 , -1.54195140972224e+00 ,  1.55413078649145e+00 ,  2.21490189090784e+00 ,  4.25503959006978e-01 ,  4.14270175753656e-01 ,  2.61655984189511e+00 ,  4.54613742887889e-01 ,  2.05834193471718e+00 ,  1.13607220316182e+00 ,  1.04677734263664e+00 ,  1.23685466879391e+00 ,  1.40361714181966e-01 ,  1.67860069408059e+00 ,  2.08624910163651e+00 , -1.09313299449642e+00 ,  2.04004343834517e+00 ,  5.74788204227826e-01 ,  6.15318561758292e-01 ,  2.95283366787829e+00 , -5.89937439010981e-01 ,  3.56749652514227e-01 ,  3.18586841039378e+00 ,  1.28605494288232e+00 ,  1.39766210774256e+00 ,  3.75927316980631e+00 ,  8.79300716591884e-01 ,  1.97906955320727e+00 ,  5.03609181574402e+00 ,  2.08238116459080e+00 ,  2.76179089252899e+00 ,  5.72607895327535e+00 , -3.59083544239309e-01 ,  2.89896652613168e+00 ,  4.94898820404714e+00 , -1.11572428551058e+00 ,  3.06951194796054e+00 ,  5.88482115690961e+00 , -5.42187169180604e-01 ,  3.50499123381347e+00 ,  3.77099118695669e+00 , -1.46268031975569e+00 ,  4.48037988434406e+00 ,  3.41654813098619e+00 , -7.45786335642670e-01 ,  5.44229603299638e+00 ,  2.48045722963077e+00 , -2.74753298530087e+00 ,  3.94447594376211e+00 ,  2.77285864687686e+00 , -3.80294829977424e+00 ,  4.57138591255157e+00 ,  2.81296076604628e+00 , -2.69538109697117e+00 ,  2.63432663216405e+00 ,  2.35377479386011e+00 , -3.80459599624279e+00 ,  1.82437654980050e+00 ,  2.00414879694824e+00 , -3.35512325585638e+00 ,  8.79601502060006e-01 ,  7.99977482450302e-01 , -4.25145271767769e+00 ,  1.03742992909174e+00 ,  3.24369637790920e+00 , -5.46371805461782e+00 ,  7.47118259786219e-01 ,  3.34187039072449e+00 , -3.37060866584118e+00 ,  7.28392606558757e-01 ,  4.16387932480070e+00 , -3.66857442981740e+00 ,  7.81641484127516e-02 ,  5.48076695237109e+00 , -2.37223207155897e+00 , -3.10466811258121e-01 ,  6.12845908105643e+00 , -4.48625071769480e+00 ,  9.24790283713843e-01 ,  6.42033675272418e+00 , -5.35850547061473e+00 ,  5.66346626307901e-01 ,  7.19540834605961e+00 , -6.30951335127693e+00 ,  3.61986424323407e+00 ,  6.75455640363207e+00 , -7.01215009480842e+00 ,  4.29890165641281e+00 ,  7.51422649189039e+00 , -6.63254527016206e+00 ,  3.16318975044108e+00 ,  5.53787631786702e+00 , -4.10694496489526e+00 ,  2.25542395604395e+00 ,  6.40082128292832e+00 , -4.81610628218901e+00 ,  3.28577818682328e+00 ,  7.24092545777286e+00 , -4.01646404561254e+00 ,  4.57074955201275e+00 ,  7.27474056067541e+00 ).
+colvars:   Done calculating colvar "fitting_group1"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( 65.54 , 6.554 , 13.108 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( 65.54 , 6.554 , 13.108 ) to colvar "one".
+colvars: Adding total bias energy: 55.8186
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "group1".
+colvars:   Done updating colvar "group1".
+colvars:   Updating colvar "group2".
+colvars:   Done updating colvar "group2".
+colvars:   Updating colvar "fitting_group1".
+colvars:   Done updating colvar "fitting_group1".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( 65.54 , 6.554 , 13.108 )
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( -5.189 , -0.544804 , -1.47232 )
+colvars:   ( -4.44957 , -0.467169 , -1.26252 )
+colvars:   ( -4.44957 , -0.467169 , -1.26252 )
+colvars:   ( -5.92695 , -0.622283 , -1.68171 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.930911 , 0.20625 , 0.636538 )
+colvars:   ( 0.80721 , 0.279668 , 0.661201 )
+colvars:   ( 0.790157 , 0.272663 , 0.642249 )
+colvars:   ( 0.691838 , 0.279795 , 0.594997 )
+colvars:   ( 0.679555 , 0.210179 , 0.497067 )
+colvars:   ( 0.602599 , 0.359978 , 0.648316 )
+colvars:   ( 0.492055 , 0.373929 , 0.602931 )
+colvars:   ( 0.412938 , 0.475086 , 0.689449 )
+colvars:   ( 0.407387 , 0.327149 , 0.493166 )
+colvars:   ( 0.371657 , 0.283416 , 0.41553 )
+colvars:   ( 0.376626 , 0.332796 , 0.482841 )
+colvars:   ( 0.302739 , 0.287844 , 0.381662 )
+colvars:   ( 0.274252 , 0.318307 , 0.405035 )
+colvars:   ( 0.367231 , 0.185985 , 0.285815 )
+colvars:   ( 0.306589 , 0.140427 , 0.191466 )
+colvars:   ( 0.494073 , 0.147924 , 0.309106 )
+colvars:   ( 0.569027 , 0.0528321 , 0.22811 )
+colvars:   ( 0.70278 , 0.0316464 , 0.277403 )
+colvars:   ( 0.578371 , 0.0193509 , 0.189785 )
+colvars:   ( 0.562095 , -0.0487117 , 0.0915853 )
+colvars:   ( 0.600385 , 0.0693014 , 0.267646 )
+colvars:   ( 0.599299 , 0.0521327 , 0.244612 )
+colvars:   ( 0.637443 , 0.119742 , 0.3548 )
+colvars:   ( 0.47092 , 0.0561049 , 0.175943 )
+colvars:   ( 0.464067 , -0.00247766 , 0.0955378 )
+colvars:   ( 0.365418 , 0.124243 , 0.204185 )
+colvars:   ( 0.236774 , 0.13255 , 0.141022 )
+colvars:   ( 0.142071 , 0.22177 , 0.202993 )
+colvars:   ( 0.207302 , 0.0555329 , 0.0235434 )
+colvars:   ( 0.156581 , 0.0173793 , -0.0554341 )
+colvars:   ( 0.241544 , 0.0292629 , 0.0089535 )
+colvars:   ( 0.226724 , -0.046379 , -0.0983013 )
+colvars:   ( 0.262671 , -0.0493937 , -0.0815566 )
+colvars:   ( 0.304665 , -0.135895 , -0.170302 )
+colvars:   ( 0.259187 , -0.191614 , -0.269189 )
+colvars:   ( 0.423883 , -0.15109 , -0.121551 )
+colvars:   ( 0.504145 , -0.229688 , -0.177966 )
+colvars:   ( 0.639803 , -0.231759 , -0.102628 )
+colvars:   ( 0.455764 , -0.234899 , -0.212599 )
+colvars:   ( 0.461566 , -0.306038 , -0.302114 )
+colvars:   ( 0.405713 , -0.158739 , -0.141987 )
+colvars:   ( 0.350128 , -0.152749 , -0.166146 )
+colvars:   ( 0.333387 , -0.0624439 , -0.0579083 )
+colvars:   ( 0.222646 , -0.162539 , -0.252261 )
+colvars:   ( 0.197685 , -0.206702 , -0.324263 )
+colvars:   ( 0.0138353 , -0.210938 , -0.435556 )
+colvars:   ( -0.0801846 , -0.229983 , -0.514502 )
+colvars:   ( 0.117266 , -0.262419 , -0.443249 )
+colvars:   ( 0.137759 , -0.120339 , -0.246015 )
+colvars:   ( 0.0143571 , -0.12548 , -0.323714 )
+colvars:   ( -0.0778146 , -0.0415406 , -0.26718 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( 5.189 , 0.544804 , 1.47232 )
+colvars:   ( 4.44957 , 0.467169 , 1.26252 )
+colvars:   ( 4.44957 , 0.467169 , 1.26252 )
+colvars:   ( 5.92695 , 0.622283 , 1.68171 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( -0.643354 , -0.0853105 , -0.378373 )
+colvars:   ( -0.579171 , -0.173105 , -0.343885 )
+colvars:   ( -0.524912 , -0.149487 , -0.281335 )
+colvars:   ( -0.539931 , -0.20226 , -0.31443 )
+colvars:   ( -0.529746 , -0.139626 , -0.282823 )
+colvars:   ( -0.515725 , -0.300083 , -0.323511 )
+colvars:   ( -0.483467 , -0.342921 , -0.305739 )
+colvars:   ( -0.462281 , -0.457004 , -0.323404 )
+colvars:   ( -0.417016 , -0.305106 , -0.2261 )
+colvars:   ( -0.413239 , -0.278216 , -0.213128 )
+colvars:   ( -0.363753 , -0.298916 , -0.170499 )
+colvars:   ( -0.29971 , -0.259483 , -0.0927249 )
+colvars:   ( -0.247128 , -0.275156 , -0.0452702 )
+colvars:   ( -0.318967 , -0.1498 , -0.0746245 )
+colvars:   ( -0.286619 , -0.118584 , -0.0314847 )
+colvars:   ( -0.374531 , -0.0889273 , -0.109646 )
+colvars:   ( -0.401342 , 0.0154809 , -0.100933 )
+colvars:   ( -0.452096 , 0.0659954 , -0.134659 )
+colvars:   ( -0.442409 , 0.0312965 , -0.136775 )
+colvars:   ( -0.430436 , 0.0917109 , -0.10413 )
+colvars:   ( -0.490195 , -0.0263381 , -0.204436 )
+colvars:   ( -0.527984 , -0.0280429 , -0.242967 )
+colvars:   ( -0.581647 , -0.0977853 , -0.320662 )
+colvars:   ( -0.475043 , -0.059827 , -0.200651 )
+colvars:   ( -0.482805 , -0.0129832 , -0.192456 )
+colvars:   ( -0.418013 , -0.138687 , -0.170296 )
+colvars:   ( -0.359036 , -0.171818 , -0.122378 )
+colvars:   ( -0.306827 , -0.267566 , -0.102631 )
+colvars:   ( -0.314699 , -0.0942094 , -0.0513639 )
+colvars:   ( -0.301888 , -0.0743957 , -0.0317357 )
+colvars:   ( -0.291694 , -0.0463761 , -0.0119346 )
+colvars:   ( -0.253279 , 0.0332576 , 0.053825 )
+colvars:   ( -0.228644 , 0.0614407 , 0.088184 )
+colvars:   ( -0.299042 , 0.125385 , 0.0393137 )
+colvars:   ( -0.271275 , 0.169878 , 0.0823858 )
+colvars:   ( -0.371218 , 0.155082 , -0.0230309 )
+colvars:   ( -0.422139 , 0.235961 , -0.046561 )
+colvars:   ( -0.495753 , 0.259757 , -0.112364 )
+colvars:   ( -0.436495 , 0.214791 , -0.068204 )
+colvars:   ( -0.441237 , 0.279452 , -0.050895 )
+colvars:   ( -0.443148 , 0.122675 , -0.106327 )
+colvars:   ( -0.452837 , 0.0905332 , -0.127027 )
+colvars:   ( -0.477085 , -0.00879841 , -0.185284 )
+colvars:   ( -0.383803 , 0.0787369 , -0.0617281 )
+colvars:   ( -0.388277 , 0.106685 , -0.0566816 )
+colvars:   ( -0.2138 , 0.114063 , 0.121052 )
+colvars:   ( -0.162631 , 0.116188 , 0.173164 )
+colvars:   ( -0.239525 , 0.190933 , 0.121456 )
+colvars:   ( -0.317925 , 0.0356172 , -0.0102892 )
+colvars:   ( -0.248721 , 0.0213301 , 0.054331 )
+colvars:   ( -0.192581 , -0.0668646 , 0.0806049 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 31.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: colvarmodule::end_of_step(), step = 31.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "group1".
+colvars:   End of step for colvar "group2".
+colvars:   End of step for colvar "fitting_group1".
+colvars: ----------------------------------------------------------------------
+colvars: Step 31, atoms_new_colvar_forces = { ( -4.90144222016788e+00 , -4.23864257099841e-01 , -1.21415720448235e+00 ), ( -4.22152714599171e+00 , -3.60606652926227e-01 , -9.45200369488746e-01 ), ( -4.29765787123894e+00 , -3.89634933189831e-01 , -9.81949458363150e-01 ), ( -5.77714122557610e+00 , -5.51729841418288e-01 , -1.46746457308585e+00 ), (  2.65244985751738e-01 ,  1.23175919990679e-01 ,  3.60913931938642e-01 ), (  5.27587366386101e+00 ,  6.04699578189318e-01 ,  1.79712677627654e+00 ), (  4.45815359902672e+00 ,  4.98177747468405e-01 ,  1.55970854735073e+00 ), ( -4.93435107962240e-02 ,  1.80818210618536e-02 ,  3.66044731198671e-01 ), (  4.43993612550304e+00 ,  4.89212550815491e-01 ,  1.52958148500933e+00 ), (  5.88536791075441e+00 ,  6.27482878378142e-01 ,  1.88410969097645e+00 ), (  1.28728543357713e-02 ,  3.38800306994377e-02 ,  3.12342235519133e-01 ), (  3.02822265175950e-03 ,  2.83610379603259e-02 ,  2.88937327860488e-01 ), (  2.71231346340420e-02 ,  4.31506543398560e-02 ,  3.59765182140659e-01 ), (  4.82639070398871e-02 ,  3.61848084920411e-02 ,  2.11190624263480e-01 ), (  1.99698947164141e-02 ,  2.18425541911243e-02 ,  1.59980804519905e-01 ), (  1.19541803339789e-01 ,  5.89963159669183e-02 ,  1.99459627645205e-01 ), (  1.67685179467105e-01 ,  6.83130744210906e-02 ,  1.27177181741412e-01 ), (  2.50684414945042e-01 ,  9.76418262240051e-02 ,  1.42743844983514e-01 ), (  1.35962352709605e-01 ,  5.06474272574466e-02 ,  5.30102049910314e-02 ), (  1.31659305261756e-01 ,  4.29992197584826e-02 , -1.25447496959555e-02 ), (  1.10190365494213e-01 ,  4.29633137144669e-02 ,  6.32097506790836e-02 ), (  7.13148945687689e-02 ,  2.40898048632275e-02 ,  1.64489252262806e-03 ), (  5.57961860012975e-02 ,  2.19566534196813e-02 ,  3.41379911528583e-02 ), ( -4.12301707828355e-03 , -3.72205361655326e-03 , -2.47077891875423e-02 ), ( -1.87376859605212e-02 , -1.54608598283945e-02 , -9.69185106205518e-02 ), ( -5.25951259489728e-02 , -1.44444125662340e-02 ,  3.38881817813012e-02 ), ( -1.22261978100019e-01 , -3.92681995555317e-02 ,  1.86433422852362e-02 ), ( -1.64755694359793e-01 , -4.57957779646179e-02 ,  1.00362561077624e-01 ), ( -1.07396813606457e-01 , -3.86765688817021e-02 , -2.78205718323948e-02 ), ( -1.45307020710455e-01 , -5.70164349484808e-02 , -8.71697605177388e-02 ), ( -5.01505174429595e-02 , -1.71132398292599e-02 , -2.98106270317924e-03 ), ( -2.65550870531150e-02 , -1.31213981811457e-02 , -4.44763148658900e-02 ), (  3.40269595685157e-02 ,  1.20470666639079e-02 ,  6.62740678459722e-03 ), (  5.62248896412298e-03 , -1.05095785421364e-02 , -1.30987834272355e-01 ), ( -1.20877032066805e-02 , -2.17356493494404e-02 , -1.86803299055070e-01 ), (  5.26653065073497e-02 ,  3.99204202264597e-03 , -1.44581740234569e-01 ), (  8.20054579045542e-02 ,  6.27299736081671e-03 , -2.24527154211662e-01 ), (  1.44049600904254e-01 ,  2.79981112550022e-02 , -2.14992441317378e-01 ), (  1.92687340086861e-02 , -2.01081097732543e-02 , -2.80803235316266e-01 ), (  2.03289853616425e-02 , -2.65857576566909e-02 , -3.53009021152050e-01 ), ( -3.74347269455836e-02 , -3.60637435431861e-02 , -2.48314209794155e-01 ), ( -1.02708217603532e-01 , -6.22157029994321e-02 , -2.93173037870197e-01 ), ( -1.43698052848084e-01 , -7.12422629468525e-02 , -2.43192352918266e-01 ), ( -1.61157131361194e-01 , -8.38018816078552e-02 , -3.13989221872837e-01 ), ( -1.90591925485021e-01 , -1.00017171316205e-01 , -3.80944937908953e-01 ), ( -1.99964764452263e-01 , -9.68749058109831e-02 , -3.14503989721018e-01 ), ( -2.42815078108033e-01 , -1.13795597600375e-01 , -3.41338735400356e-01 ), ( -1.22258752994438e-01 , -7.14855908353005e-02 , -3.21792260756661e-01 ), ( -1.80166041310635e-01 , -8.47222792156294e-02 , -2.56304520193778e-01 ), ( -2.34363599989835e-01 , -1.04149378931977e-01 , -2.69383160504516e-01 ), ( -2.70395424944746e-01 , -1.08405194378942e-01 , -1.86574805355087e-01 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 31, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 31, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: getnumatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: Executing script function "cv_getnumatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: getnumactiveatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: Executing script function "cv_getnumactiveatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: getnumactiveatomgroups
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: Executing script function "cv_getnumactiveatomgroups"
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 32
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 32, atoms_ids[size = 51] = { 0, 3, 9, 10, 5, 11, 13, 15, 19, 20, 21, 23, 25, 29, 30, 31, 33, 35, 39, 40, 41, 43, 45, 49, 50, 51, 53, 55, 59, 60, 61, 63, 65, 69, 70, 71, 73, 75, 79, 80, 81, 83, 85, 89, 90, 91, 92, 93, 96, 98, 100 }
+colvars: Step 32, atoms_refcount[size = 51] = { 5, 5, 5, 5, 3, 5, 5, 3, 5, 5, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3 }
+colvars: Step 32, atoms_masses[size = 51] = { 14.007, 12.011, 12.011, 15.999, 12.011, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011, 12.011 }
+colvars: Step 32, atoms_charges[size = 51] = { -0.62, -0.1, 0.51, -0.51, -0.27, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, 0.07, -0.27 }
+colvars: Step 32, atoms_positions[size = 51] = { (  8.21604973865016e+00 ,  4.38872629266947e-02 , -7.15787848422008e-01 ), (  6.82581675660456e+00 , -6.03491327362550e-01 , -5.22657841556667e-01 ), (  6.09494065528993e+00 , -3.51161704595987e-01 ,  8.13892335246470e-01 ), (  4.90195452297008e+00 , -1.50969954934607e-01 ,  7.53327274849284e-01 ), (  6.99636965808843e+00 , -2.07731145361172e+00 , -8.59449502083637e-01 ), (  6.80206083914832e+00 , -3.00698036673864e-01 ,  1.96609971161351e+00 ), (  6.08865478282285e+00 , -2.30902226586820e-01 ,  3.19738008499610e+00 ), (  7.14955265421951e+00 , -3.46986465905089e-01 ,  4.39885094483582e+00 ), (  5.31873232170359e+00 ,  1.06621271802952e+00 ,  3.36693630642323e+00 ), (  4.19229185739994e+00 ,  1.00392190964589e+00 ,  3.80256102082976e+00 ), (  5.85317742297030e+00 ,  2.25152071574275e+00 ,  2.96821115597796e+00 ), (  5.14128268036406e+00 ,  3.54208563801708e+00 ,  2.87632129489601e+00 ), (  6.29318546387223e+00 ,  4.46027939653308e+00 ,  2.28475137700503e+00 ), (  3.85890832969753e+00 ,  3.63483645880957e+00 ,  2.01856465892203e+00 ), (  2.82598393890567e+00 ,  4.16526878663514e+00 ,  2.42710952820913e+00 ), (  3.90497564120259e+00 ,  3.17691629066992e+00 ,  7.54347976532677e-01 ), (  2.76665453227033e+00 ,  3.08712116761594e+00 , -6.92647638868437e-02 ), (  3.12766530233767e+00 ,  2.65125298941404e+00 , -1.54062208706149e+00 ), (  1.56108836342069e+00 ,  2.22646006317573e+00 ,  4.27466820905454e-01 ), (  4.18892362207154e-01 ,  2.61601125231008e+00 ,  4.48886833088300e-01 ), (  2.05137669540285e+00 ,  1.12973908190385e+00 ,  1.04787473634801e+00 ), (  1.25016168604201e+00 ,  1.46524404541997e-01 ,  1.67395149106674e+00 ), (  2.08919058564287e+00 , -1.09348074895053e+00 ,  2.03987423391713e+00 ), (  5.74186168979523e-01 ,  6.15190892667854e-01 ,  2.94836413187145e+00 ), ( -5.92978661025754e-01 ,  3.57307762930446e-01 ,  3.19051283305154e+00 ), (  1.28581112343911e+00 ,  1.40531159189369e+00 ,  3.76496783945832e+00 ), (  8.87110543080602e-01 ,  1.97925651490093e+00 ,  5.03898868931191e+00 ), (  2.07315291122048e+00 ,  2.76534667037865e+00 ,  5.72630877966077e+00 ), ( -3.59890086708776e-01 ,  2.89715477683727e+00 ,  4.94292409024734e+00 ), ( -1.11619198406425e+00 ,  3.06996673284450e+00 ,  5.88764729411060e+00 ), ( -5.39828293654177e-01 ,  3.50182389775589e+00 ,  3.76181263491333e+00 ), ( -1.45737995469276e+00 ,  4.47774979548157e+00 ,  3.41742259521307e+00 ), ( -7.52656402540314e-01 ,  5.44714686176258e+00 ,  2.48230963624217e+00 ), ( -2.74903816285443e+00 ,  3.94197213054861e+00 ,  2.75948540916468e+00 ), ( -3.80126368217889e+00 ,  4.57734229189021e+00 ,  2.81260271492884e+00 ), ( -2.69983596459315e+00 ,  2.63637902047927e+00 ,  2.35275320372801e+00 ), ( -3.80812945779466e+00 ,  1.82100657589145e+00 ,  2.00251302485744e+00 ), ( -3.35273987959584e+00 ,  8.82670239652218e-01 ,  7.92872005460967e-01 ), ( -4.25289060329676e+00 ,  1.03322899973819e+00 ,  3.24599742591875e+00 ), ( -5.45585612158692e+00 ,  7.41707491159396e-01 ,  3.34406841611962e+00 ), ( -3.36965129496242e+00 ,  7.27336540574501e-01 ,  4.16165346261809e+00 ), ( -3.66759582428271e+00 ,  7.58826722683877e-02 ,  5.47907665313511e+00 ), ( -2.36653676520567e+00 , -3.04791642260045e-01 ,  6.12630281893083e+00 ), ( -4.48930593261884e+00 ,  9.29643058404834e-01 ,  6.42030281138112e+00 ), ( -5.35733093367902e+00 ,  5.60676121557277e-01 ,  7.19103315777678e+00 ), ( -6.30836676717657e+00 ,  3.61567551810552e+00 ,  6.75690769854272e+00 ), ( -7.01923456785992e+00 ,  4.29968920159194e+00 ,  7.51639637407081e+00 ), ( -6.62521134252802e+00 ,  3.16456400975179e+00 ,  5.54286904467815e+00 ), ( -4.10800032264489e+00 ,  2.25520167794132e+00 ,  6.40478878792620e+00 ), ( -4.81497251925987e+00 ,  3.28690173612652e+00 ,  7.23378205285441e+00 ), ( -4.01261784991035e+00 ,  4.58020866242027e+00 ,  7.27629588974665e+00 ) }
+colvars: Step 32, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 32, atom_groups_ids[size = 0] = 
+colvars: Step 32, atom_groups_refcount[size = 0] = 
+colvars: Step 32, atom_groups_masses[size = 0] = 
+colvars: Step 32, atom_groups_charges[size = 0] = 
+colvars: Step 32, atom_groups_coms[size = 0] = 
+colvars: Step 32, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 32, volmaps_ids[size = 0] = 
+colvars: Step 32, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 32
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   [1/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = group1, cvc = 0
+colvars:   [3/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = group2, cvc = 0
+colvars:   Calculating colvar "group1", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   [2/4]: calc_colvars_items_smp(), first = 3, last = 3, cv = fitting_group1, cvc = 0
+colvars:   Calculating colvar components.
+colvars:     Colvar component no. 1 within colvar "group1" has value (  8.21604973865016e+00 ,  4.38872629266947e-02 , -7.15787848422008e-01 ,  6.82581675660456e+00 , -6.03491327362550e-01 , -5.22657841556667e-01 ,  6.09494065528993e+00 , -3.51161704595987e-01 ,  8.13892335246470e-01 ,  4.90195452297008e+00 , -1.50969954934607e-01 ,  7.53327274849284e-01 ).
+colvars:   Calculating colvar "group2", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating gradients of colvar "group1".
+colvars:     Done calculating gradients of colvar "group1".
+colvars:   Done calculating colvar "group1".
+colvars:     Colvar component no. 1 within colvar "group2" has value (  6.80206083914832e+00 , -3.00698036673864e-01 ,  1.96609971161351e+00 ,  6.08865478282285e+00 , -2.30902226586820e-01 ,  3.19738008499610e+00 ,  5.31873232170359e+00 ,  1.06621271802952e+00 ,  3.36693630642323e+00 ,  4.19229185739994e+00 ,  1.00392190964589e+00 ,  3.80256102082976e+00 ).
+colvars:   Calculating colvar "fitting_group1", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating gradients of colvar "group2".
+colvars:     Done calculating gradients of colvar "group2".
+colvars:   Done calculating colvar "group2".
+colvars:     Colvar component no. 1 within colvar "one" has value ( -2.90537915957777e-01 , -1.48938555217606e-02 ,  9.56747559421297e-01 ).
+colvars:   Calculating gradients of colvar "one".
+colvars:     Calculating fit gradients.
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Colvar component no. 1 within colvar "fitting_group1" has value (  8.21604973865016e+00 ,  4.38872629266947e-02 , -7.15787848422008e-01 ,  6.82581675660456e+00 , -6.03491327362550e-01 , -5.22657841556667e-01 ,  6.99636965808843e+00 , -2.07731145361172e+00 , -8.59449502083637e-01 ,  6.09494065528993e+00 , -3.51161704595987e-01 ,  8.13892335246470e-01 ,  4.90195452297008e+00 , -1.50969954934607e-01 ,  7.53327274849284e-01 ,  6.80206083914832e+00 , -3.00698036673864e-01 ,  1.96609971161351e+00 ,  6.08865478282285e+00 , -2.30902226586820e-01 ,  3.19738008499610e+00 ,  7.14955265421951e+00 , -3.46986465905089e-01 ,  4.39885094483582e+00 ,  5.31873232170359e+00 ,  1.06621271802952e+00 ,  3.36693630642323e+00 ,  4.19229185739994e+00 ,  1.00392190964589e+00 ,  3.80256102082976e+00 ,  5.85317742297030e+00 ,  2.25152071574275e+00 ,  2.96821115597796e+00 ,  5.14128268036406e+00 ,  3.54208563801708e+00 ,  2.87632129489601e+00 ,  6.29318546387223e+00 ,  4.46027939653308e+00 ,  2.28475137700503e+00 ,  3.85890832969753e+00 ,  3.63483645880957e+00 ,  2.01856465892203e+00 ,  2.82598393890567e+00 ,  4.16526878663514e+00 ,  2.42710952820913e+00 ,  3.90497564120259e+00 ,  3.17691629066992e+00 ,  7.54347976532677e-01 ,  2.76665453227033e+00 ,  3.08712116761594e+00 , -6.92647638868437e-02 ,  3.12766530233767e+00 ,  2.65125298941404e+00 , -1.54062208706149e+00 ,  1.56108836342069e+00 ,  2.22646006317573e+00 ,  4.27466820905454e-01 ,  4.18892362207154e-01 ,  2.61601125231008e+00 ,  4.48886833088300e-01 ,  2.05137669540285e+00 ,  1.12973908190385e+00 ,  1.04787473634801e+00 ,  1.25016168604201e+00 ,  1.46524404541997e-01 ,  1.67395149106674e+00 ,  2.08919058564287e+00 , -1.09348074895053e+00 ,  2.03987423391713e+00 ,  5.74186168979523e-01 ,  6.15190892667854e-01 ,  2.94836413187145e+00 , -5.92978661025754e-01 ,  3.57307762930446e-01 ,  3.19051283305154e+00 ,  1.28581112343911e+00 ,  1.40531159189369e+00 ,  3.76496783945832e+00 ,  8.87110543080602e-01 ,  1.97925651490093e+00 ,  5.03898868931191e+00 ,  2.07315291122048e+00 ,  2.76534667037865e+00 ,  5.72630877966077e+00 , -3.59890086708776e-01 ,  2.89715477683727e+00 ,  4.94292409024734e+00 , -1.11619198406425e+00 ,  3.06996673284450e+00 ,  5.88764729411060e+00 , -5.39828293654177e-01 ,  3.50182389775589e+00 ,  3.76181263491333e+00 , -1.45737995469276e+00 ,  4.47774979548157e+00 ,  3.41742259521307e+00 , -7.52656402540314e-01 ,  5.44714686176258e+00 ,  2.48230963624217e+00 , -2.74903816285443e+00 ,  3.94197213054861e+00 ,  2.75948540916468e+00 , -3.80126368217889e+00 ,  4.57734229189021e+00 ,  2.81260271492884e+00 , -2.69983596459315e+00 ,  2.63637902047927e+00 ,  2.35275320372801e+00 , -3.80812945779466e+00 ,  1.82100657589145e+00 ,  2.00251302485744e+00 , -3.35273987959584e+00 ,  8.82670239652218e-01 ,  7.92872005460967e-01 , -4.25289060329676e+00 ,  1.03322899973819e+00 ,  3.24599742591875e+00 , -5.45585612158692e+00 ,  7.41707491159396e-01 ,  3.34406841611962e+00 , -3.36965129496242e+00 ,  7.27336540574501e-01 ,  4.16165346261809e+00 , -3.66759582428271e+00 ,  7.58826722683877e-02 ,  5.47907665313511e+00 , -2.36653676520567e+00 , -3.04791642260045e-01 ,  6.12630281893083e+00 , -4.48930593261884e+00 ,  9.29643058404834e-01 ,  6.42030281138112e+00 , -5.35733093367902e+00 ,  5.60676121557277e-01 ,  7.19103315777678e+00 , -6.30836676717657e+00 ,  3.61567551810552e+00 ,  6.75690769854272e+00 , -7.01923456785992e+00 ,  4.29968920159194e+00 ,  7.51639637407081e+00 , -6.62521134252802e+00 ,  3.16456400975179e+00 ,  5.54286904467815e+00 , -4.10800032264489e+00 ,  2.25520167794132e+00 ,  6.40478878792620e+00 , -4.81497251925987e+00 ,  3.28690173612652e+00 ,  7.23378205285441e+00 , -4.01261784991035e+00 ,  4.58020866242027e+00 ,  7.27629588974665e+00 ).
+colvars:   Calculating gradients of colvar "fitting_group1".
+colvars:     Done calculating gradients of colvar "fitting_group1".
+colvars:   Done calculating colvar "fitting_group1".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Calculating fit gradients.
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value ( -2.90537915957777e-01 , -1.48938555217606e-02 ,  9.56747559421297e-01 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "group1"'s properties.
+colvars:   Colvar "group1" has value (  8.21604973865016e+00 ,  4.38872629266947e-02 , -7.15787848422008e-01 ,  6.82581675660456e+00 , -6.03491327362550e-01 , -5.22657841556667e-01 ,  6.09494065528993e+00 , -3.51161704595987e-01 ,  8.13892335246470e-01 ,  4.90195452297008e+00 , -1.50969954934607e-01 ,  7.53327274849284e-01 ).
+colvars:   Done calculating colvar "group1"'s properties.
+colvars:   Calculating colvar "group2"'s properties.
+colvars:   Colvar "group2" has value (  6.80206083914832e+00 , -3.00698036673864e-01 ,  1.96609971161351e+00 ,  6.08865478282285e+00 , -2.30902226586820e-01 ,  3.19738008499610e+00 ,  5.31873232170359e+00 ,  1.06621271802952e+00 ,  3.36693630642323e+00 ,  4.19229185739994e+00 ,  1.00392190964589e+00 ,  3.80256102082976e+00 ).
+colvars:   Done calculating colvar "group2"'s properties.
+colvars:   Calculating colvar "fitting_group1"'s properties.
+colvars:   Colvar "fitting_group1" has value (  8.21604973865016e+00 ,  4.38872629266947e-02 , -7.15787848422008e-01 ,  6.82581675660456e+00 , -6.03491327362550e-01 , -5.22657841556667e-01 ,  6.99636965808843e+00 , -2.07731145361172e+00 , -8.59449502083637e-01 ,  6.09494065528993e+00 , -3.51161704595987e-01 ,  8.13892335246470e-01 ,  4.90195452297008e+00 , -1.50969954934607e-01 ,  7.53327274849284e-01 ,  6.80206083914832e+00 , -3.00698036673864e-01 ,  1.96609971161351e+00 ,  6.08865478282285e+00 , -2.30902226586820e-01 ,  3.19738008499610e+00 ,  7.14955265421951e+00 , -3.46986465905089e-01 ,  4.39885094483582e+00 ,  5.31873232170359e+00 ,  1.06621271802952e+00 ,  3.36693630642323e+00 ,  4.19229185739994e+00 ,  1.00392190964589e+00 ,  3.80256102082976e+00 ,  5.85317742297030e+00 ,  2.25152071574275e+00 ,  2.96821115597796e+00 ,  5.14128268036406e+00 ,  3.54208563801708e+00 ,  2.87632129489601e+00 ,  6.29318546387223e+00 ,  4.46027939653308e+00 ,  2.28475137700503e+00 ,  3.85890832969753e+00 ,  3.63483645880957e+00 ,  2.01856465892203e+00 ,  2.82598393890567e+00 ,  4.16526878663514e+00 ,  2.42710952820913e+00 ,  3.90497564120259e+00 ,  3.17691629066992e+00 ,  7.54347976532677e-01 ,  2.76665453227033e+00 ,  3.08712116761594e+00 , -6.92647638868437e-02 ,  3.12766530233767e+00 ,  2.65125298941404e+00 , -1.54062208706149e+00 ,  1.56108836342069e+00 ,  2.22646006317573e+00 ,  4.27466820905454e-01 ,  4.18892362207154e-01 ,  2.61601125231008e+00 ,  4.48886833088300e-01 ,  2.05137669540285e+00 ,  1.12973908190385e+00 ,  1.04787473634801e+00 ,  1.25016168604201e+00 ,  1.46524404541997e-01 ,  1.67395149106674e+00 ,  2.08919058564287e+00 , -1.09348074895053e+00 ,  2.03987423391713e+00 ,  5.74186168979523e-01 ,  6.15190892667854e-01 ,  2.94836413187145e+00 , -5.92978661025754e-01 ,  3.57307762930446e-01 ,  3.19051283305154e+00 ,  1.28581112343911e+00 ,  1.40531159189369e+00 ,  3.76496783945832e+00 ,  8.87110543080602e-01 ,  1.97925651490093e+00 ,  5.03898868931191e+00 ,  2.07315291122048e+00 ,  2.76534667037865e+00 ,  5.72630877966077e+00 , -3.59890086708776e-01 ,  2.89715477683727e+00 ,  4.94292409024734e+00 , -1.11619198406425e+00 ,  3.06996673284450e+00 ,  5.88764729411060e+00 , -5.39828293654177e-01 ,  3.50182389775589e+00 ,  3.76181263491333e+00 , -1.45737995469276e+00 ,  4.47774979548157e+00 ,  3.41742259521307e+00 , -7.52656402540314e-01 ,  5.44714686176258e+00 ,  2.48230963624217e+00 , -2.74903816285443e+00 ,  3.94197213054861e+00 ,  2.75948540916468e+00 , -3.80126368217889e+00 ,  4.57734229189021e+00 ,  2.81260271492884e+00 , -2.69983596459315e+00 ,  2.63637902047927e+00 ,  2.35275320372801e+00 , -3.80812945779466e+00 ,  1.82100657589145e+00 ,  2.00251302485744e+00 , -3.35273987959584e+00 ,  8.82670239652218e-01 ,  7.92872005460967e-01 , -4.25289060329676e+00 ,  1.03322899973819e+00 ,  3.24599742591875e+00 , -5.45585612158692e+00 ,  7.41707491159396e-01 ,  3.34406841611962e+00 , -3.36965129496242e+00 ,  7.27336540574501e-01 ,  4.16165346261809e+00 , -3.66759582428271e+00 ,  7.58826722683877e-02 ,  5.47907665313511e+00 , -2.36653676520567e+00 , -3.04791642260045e-01 ,  6.12630281893083e+00 , -4.48930593261884e+00 ,  9.29643058404834e-01 ,  6.42030281138112e+00 , -5.35733093367902e+00 ,  5.60676121557277e-01 ,  7.19103315777678e+00 , -6.30836676717657e+00 ,  3.61567551810552e+00 ,  6.75690769854272e+00 , -7.01923456785992e+00 ,  4.29968920159194e+00 ,  7.51639637407081e+00 , -6.62521134252802e+00 ,  3.16456400975179e+00 ,  5.54286904467815e+00 , -4.10800032264489e+00 ,  2.25520167794132e+00 ,  6.40478878792620e+00 , -4.81497251925987e+00 ,  3.28690173612652e+00 ,  7.23378205285441e+00 , -4.01261784991035e+00 ,  4.58020866242027e+00 ,  7.27629588974665e+00 ).
+colvars:   Done calculating colvar "fitting_group1"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( 65.4759 , 6.54759 , 13.0952 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( 65.4759 , 6.54759 , 13.0952 ) to colvar "one".
+colvars: Adding total bias energy: 55.725
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "group1".
+colvars:   Done updating colvar "group1".
+colvars:   Updating colvar "group2".
+colvars:   Done updating colvar "group2".
+colvars:   Updating colvar "fitting_group1".
+colvars:   Done updating colvar "fitting_group1".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( 65.4759 , 6.54759 , 13.0952 )
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( -5.1862 , -0.542113 , -1.46457 )
+colvars:   ( -4.44716 , -0.464862 , -1.25587 )
+colvars:   ( -4.44716 , -0.464862 , -1.25587 )
+colvars:   ( -5.92375 , -0.61921 , -1.67285 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.929247 , 0.206087 , 0.634371 )
+colvars:   ( 0.805863 , 0.27929 , 0.658977 )
+colvars:   ( 0.788819 , 0.272351 , 0.640143 )
+colvars:   ( 0.69081 , 0.279321 , 0.592956 )
+colvars:   ( 0.678563 , 0.209837 , 0.495321 )
+colvars:   ( 0.601814 , 0.359267 , 0.6461 )
+colvars:   ( 0.491577 , 0.373091 , 0.60083 )
+colvars:   ( 0.412672 , 0.473979 , 0.687076 )
+colvars:   ( 0.407119 , 0.326381 , 0.491429 )
+colvars:   ( 0.371498 , 0.282692 , 0.414008 )
+colvars:   ( 0.376408 , 0.332051 , 0.481188 )
+colvars:   ( 0.302699 , 0.287176 , 0.380351 )
+colvars:   ( 0.274254 , 0.317615 , 0.403709 )
+colvars:   ( 0.367022 , 0.18557 , 0.284797 )
+colvars:   ( 0.306543 , 0.140065 , 0.190735 )
+colvars:   ( 0.493528 , 0.147671 , 0.308016 )
+colvars:   ( 0.568286 , 0.0528233 , 0.227266 )
+colvars:   ( 0.701676 , 0.0317829 , 0.276421 )
+colvars:   ( 0.577637 , 0.0193628 , 0.189005 )
+colvars:   ( 0.561409 , -0.0485738 , 0.0911015 )
+colvars:   ( 0.599617 , 0.0691808 , 0.266585 )
+colvars:   ( 0.598566 , 0.0519924 , 0.243569 )
+colvars:   ( 0.636629 , 0.119448 , 0.353382 )
+colvars:   ( 0.470534 , 0.0558623 , 0.175101 )
+colvars:   ( 0.463714 , -0.00262705 , 0.0949186 )
+colvars:   ( 0.365299 , 0.12381 , 0.203276 )
+colvars:   ( 0.236997 , 0.132014 , 0.140305 )
+colvars:   ( 0.142531 , 0.221011 , 0.20211 )
+colvars:   ( 0.207588 , 0.0551672 , 0.0232156 )
+colvars:   ( 0.157015 , 0.0170386 , -0.0555402 )
+colvars:   ( 0.241711 , 0.0290234 , 0.00871818 )
+colvars:   ( 0.226914 , -0.04644 , -0.0981778 )
+colvars:   ( 0.262733 , -0.0493688 , -0.08143 )
+colvars:   ( 0.304664 , -0.135745 , -0.169983 )
+colvars:   ( 0.259308 , -0.191378 , -0.268567 )
+colvars:   ( 0.42358 , -0.150854 , -0.121405 )
+colvars:   ( 0.503647 , -0.229266 , -0.177676 )
+colvars:   ( 0.638952 , -0.231257 , -0.102582 )
+colvars:   ( 0.455424 , -0.234549 , -0.212253 )
+colvars:   ( 0.461221 , -0.305551 , -0.301507 )
+colvars:   ( 0.405522 , -0.15861 , -0.141886 )
+colvars:   ( 0.350113 , -0.152716 , -0.166017 )
+colvars:   ( 0.333432 , -0.0626397 , -0.0581401 )
+colvars:   ( 0.222963 , -0.162559 , -0.251858 )
+colvars:   ( 0.198086 , -0.206676 , -0.323668 )
+colvars:   ( 0.0146568 , -0.210905 , -0.434504 )
+colvars:   ( -0.0791164 , -0.229966 , -0.513202 )
+colvars:   ( 0.1178 , -0.262188 , -0.442151 )
+colvars:   ( 0.138277 , -0.120462 , -0.245591 )
+colvars:   ( 0.0151954 , -0.125658 , -0.323038 )
+colvars:   ( -0.0767504 , -0.0419235 , -0.266647 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( 5.1862 , 0.542113 , 1.46457 )
+colvars:   ( 4.44716 , 0.464862 , 1.25587 )
+colvars:   ( 4.44716 , 0.464862 , 1.25587 )
+colvars:   ( 5.92375 , 0.61921 , 1.67285 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( -0.642068 , -0.0851862 , -0.376556 )
+colvars:   ( -0.578111 , -0.172937 , -0.341911 )
+colvars:   ( -0.52372 , -0.149325 , -0.279328 )
+colvars:   ( -0.539153 , -0.202066 , -0.312608 )
+colvars:   ( -0.528976 , -0.139445 , -0.281275 )
+colvars:   ( -0.51519 , -0.299847 , -0.321509 )
+colvars:   ( -0.483222 , -0.342655 , -0.303838 )
+colvars:   ( -0.462253 , -0.456695 , -0.321228 )
+colvars:   ( -0.416844 , -0.304836 , -0.224427 )
+colvars:   ( -0.413183 , -0.277948 , -0.211685 )
+colvars:   ( -0.363504 , -0.298645 , -0.168772 )
+colvars:   ( -0.299502 , -0.25921 , -0.0912023 )
+colvars:   ( -0.246837 , -0.274876 , -0.0435951 )
+colvars:   ( -0.318588 , -0.149567 , -0.0734041 )
+colvars:   ( -0.286346 , -0.118348 , -0.0304997 )
+colvars:   ( -0.373885 , -0.0887306 , -0.108426 )
+colvars:   ( -0.400515 , 0.015638 , -0.099982 )
+colvars:   ( -0.450959 , 0.0661167 , -0.133622 )
+colvars:   ( -0.441693 , 0.0314491 , -0.136005 )
+colvars:   ( -0.429736 , 0.0918506 , -0.103632 )
+colvars:   ( -0.48957 , -0.0261733 , -0.203513 )
+colvars:   ( -0.527498 , -0.0278763 , -0.242176 )
+colvars:   ( -0.581214 , -0.0976062 , -0.31963 )
+colvars:   ( -0.474839 , -0.0596305 , -0.199999 )
+colvars:   ( -0.482652 , -0.0127972 , -0.192056 )
+colvars:   ( -0.417993 , -0.138453 , -0.169485 )
+colvars:   ( -0.359277 , -0.171554 , -0.121679 )
+colvars:   ( -0.307231 , -0.267261 , -0.101679 )
+colvars:   ( -0.314888 , -0.0939609 , -0.0509416 )
+colvars:   ( -0.302217 , -0.0741435 , -0.0315347 )
+colvars:   ( -0.291675 , -0.0461468 , -0.0115093 )
+colvars:   ( -0.253175 , 0.033468 , 0.0539963 )
+colvars:   ( -0.22832 , 0.0616366 , 0.0884538 )
+colvars:   ( -0.298815 , 0.125559 , 0.0392107 )
+colvars:   ( -0.271113 , 0.170048 , 0.0820294 )
+colvars:   ( -0.37081 , 0.155229 , -0.0230887 )
+colvars:   ( -0.421617 , 0.236074 , -0.0468554 )
+colvars:   ( -0.494997 , 0.259841 , -0.112534 )
+colvars:   ( -0.436202 , 0.214918 , -0.0686346 )
+colvars:   ( -0.440938 , 0.279563 , -0.0515964 )
+colvars:   ( -0.443064 , 0.122836 , -0.106571 )
+colvars:   ( -0.452991 , 0.0907125 , -0.12737 )
+colvars:   ( -0.47739 , -0.00858991 , -0.185352 )
+colvars:   ( -0.384178 , 0.0789403 , -0.0622331 )
+colvars:   ( -0.388758 , 0.106886 , -0.0574115 )
+colvars:   ( -0.214332 , 0.11429 , 0.120253 )
+colvars:   ( -0.163324 , 0.11643 , 0.1722 )
+colvars:   ( -0.239769 , 0.191123 , 0.120612 )
+colvars:   ( -0.318376 , 0.0358451 , -0.010681 )
+colvars:   ( -0.249378 , 0.0215821 , 0.0538028 )
+colvars:   ( -0.193377 , -0.0665749 , 0.0803201 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 32.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: colvarmodule::end_of_step(), step = 32.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "group1".
+colvars:   End of step for colvar "group2".
+colvars:   End of step for colvar "fitting_group1".
+colvars: ----------------------------------------------------------------------
+colvars: Step 32, atoms_new_colvar_forces = { ( -4.89901623608828e+00 , -4.21212105439454e-01 , -1.20675405543204e+00 ), ( -4.21941026749058e+00 , -3.58509287615206e-01 , -9.38802091181616e-01 ), ( -4.29550516629087e+00 , -3.87606873394999e-01 , -9.75520065438497e-01 ), ( -5.77416070326823e+00 , -5.48818010972503e-01 , -1.45880616208910e+00 ), (  2.65099014903990e-01 ,  1.23026262617554e-01 ,  3.60814731993440e-01 ), (  5.27281908690535e+00 ,  6.01532720199336e-01 ,  1.78915998936798e+00 ), (  4.45551616813221e+00 ,  4.95298085272648e-01 ,  1.55286025808800e+00 ), ( -4.95815471725800e-02 ,  1.72843496173996e-02 ,  3.65848675189791e-01 ), (  4.43743592731942e+00 ,  4.86406990199900e-01 ,  1.52286976483447e+00 ), (  5.88206302540194e+00 ,  6.23953510095548e-01 ,  1.87517495993694e+00 ), (  1.29045883632012e-02 ,  3.34059942768686e-02 ,  3.12416348184590e-01 ), (  3.19710743210999e-03 ,  2.79659989125077e-02 ,  2.89148900271214e-01 ), (  2.74162961204530e-02 ,  4.27391604120190e-02 ,  3.60113848518582e-01 ), (  4.84335198759082e-02 ,  3.60038159593996e-02 ,  2.11393076425405e-01 ), (  2.01969306989698e-02 ,  2.17164911558664e-02 ,  1.60235075960962e-01 ), (  1.19642400128311e-01 ,  5.89405306509370e-02 ,  1.99590445877788e-01 ), (  1.67771244691595e-01 ,  6.84613089428121e-02 ,  1.27283983130076e-01 ), (  2.50717048694493e-01 ,  9.78995789947894e-02 ,  1.42798733669189e-01 ), (  1.35944414670681e-01 ,  5.08118322422355e-02 ,  5.30001864232874e-02 ), (  1.31673233890351e-01 ,  4.32767424108246e-02 , -1.25308255102823e-02 ), (  1.10046878858193e-01 ,  4.30075248940974e-02 ,  6.30720670584440e-02 ), (  7.10677615500781e-02 ,  2.41160393221906e-02 ,  1.39235609554561e-03 ), (  5.54150999536903e-02 ,  2.18420305923133e-02 ,  3.37522292529012e-02 ), ( -4.30496233894195e-03 , -3.76814654740749e-03 , -2.48977117651731e-02 ), ( -1.89379453745768e-02 , -1.54242926734249e-02 , -9.71369411860667e-02 ), ( -5.26943270100179e-02 , -1.46431749814066e-02 ,  3.37904161404535e-02 ), ( -1.22279922078893e-01 , -3.95395538730484e-02 ,  1.86262020671471e-02 ), ( -1.64700201434934e-01 , -4.62503640619868e-02 ,  1.00431159156065e-01 ), ( -1.07300021070443e-01 , -3.87937148986723e-02 , -2.77260550974223e-02 ), ( -1.45201848022389e-01 , -5.71048577355892e-02 , -8.70748982326622e-02 ), ( -4.99644683248194e-02 , -1.71233897329648e-02 , -2.79114193213090e-03 ), ( -2.62616432622688e-02 , -1.29720294014966e-02 , -4.41815213489942e-02 ), (  3.44122448293593e-02 ,  1.22678289936801e-02 ,  7.02377292264314e-03 ), (  5.84981230496784e-03 , -1.01856109948020e-02 , -1.30772013183318e-01 ), ( -1.18047324085575e-02 , -2.13297960364434e-02 , -1.86537986109577e-01 ), (  5.27695344595943e-02 ,  4.37467489199533e-03 , -1.44493504104997e-01 ), (  8.20292579336356e-02 ,  6.80785814848911e-03 , -2.24531721265885e-01 ), (  1.43955044997743e-01 ,  2.85843428374076e-02 , -2.15116515543712e-01 ), (  1.92224718115093e-02 , -1.96308372910681e-02 , -2.80887745664687e-01 ), (  2.02825062721775e-02 , -2.59881258034823e-02 , -3.53103323051673e-01 ), ( -3.75412989644534e-02 , -3.57739328582618e-02 , -2.48456825072293e-01 ), ( -1.02877904682546e-01 , -6.20040345771192e-02 , -2.93386981776436e-01 ), ( -1.43957691018780e-01 , -7.12296304161886e-02 , -2.43492325778459e-01 ), ( -1.61214463063843e-01 , -8.36188257382807e-02 , -3.14091273937705e-01 ), ( -1.90671822527993e-01 , -9.97901592326389e-02 , -3.81079307509172e-01 ), ( -1.99675356076596e-01 , -9.66148671802132e-02 , -3.14250876260084e-01 ), ( -2.42440547743016e-01 , -1.13536360807562e-01 , -3.41002304847089e-01 ), ( -1.21968433860914e-01 , -7.10651110429882e-02 , -3.21538410973349e-01 ), ( -1.80099495368551e-01 , -8.46164409888168e-02 , -2.56272057953793e-01 ), ( -2.34182235834206e-01 , -1.04075676068759e-01 , -2.69235211898796e-01 ), ( -2.70127379422657e-01 , -1.08498461276038e-01 , -1.86327326419902e-01 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 32, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 32, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: getnumatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: Executing script function "cv_getnumatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: getnumactiveatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: Executing script function "cv_getnumactiveatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: getnumactiveatomgroups
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: Executing script function "cv_getnumactiveatomgroups"
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 33
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 33, atoms_ids[size = 51] = { 0, 3, 9, 10, 5, 11, 13, 15, 19, 20, 21, 23, 25, 29, 30, 31, 33, 35, 39, 40, 41, 43, 45, 49, 50, 51, 53, 55, 59, 60, 61, 63, 65, 69, 70, 71, 73, 75, 79, 80, 81, 83, 85, 89, 90, 91, 92, 93, 96, 98, 100 }
+colvars: Step 33, atoms_refcount[size = 51] = { 5, 5, 5, 5, 3, 5, 5, 3, 5, 5, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3 }
+colvars: Step 33, atoms_masses[size = 51] = { 14.007, 12.011, 12.011, 15.999, 12.011, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011, 12.011 }
+colvars: Step 33, atoms_charges[size = 51] = { -0.62, -0.1, 0.51, -0.51, -0.27, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, 0.07, -0.27 }
+colvars: Step 33, atoms_positions[size = 51] = { (  8.20576749576985e+00 ,  4.37907383306815e-02 , -7.11926493060761e-01 ), (  6.82229247280645e+00 , -6.09199060466783e-01 , -5.20316649000995e-01 ), (  6.08408087112893e+00 , -3.43732101086614e-01 ,  8.15901028772818e-01 ), (  4.89927340566222e+00 , -1.51939494855060e-01 ,  7.56956095819018e-01 ), (  6.99509325210347e+00 , -2.08102315018244e+00 , -8.51239526379223e-01 ), (  6.79808010965941e+00 , -3.04519869477516e-01 ,  1.96532016192913e+00 ), (  6.08462532509194e+00 , -2.33796608683004e-01 ,  3.20953490009967e+00 ), (  7.15309251672616e+00 , -3.48991057622104e-01 ,  4.40415429079846e+00 ), (  5.31427532870300e+00 ,  1.06556010643314e+00 ,  3.36554040334277e+00 ), (  4.19451368838683e+00 ,  1.00335219720559e+00 ,  3.81346543165755e+00 ), (  5.85534783979395e+00 ,  2.25171936216251e+00 ,  2.96602427149247e+00 ), (  5.13558337522206e+00 ,  3.53632879253126e+00 ,  2.87076331408032e+00 ), (  6.28774885930353e+00 ,  4.45372648078627e+00 ,  2.28417976249521e+00 ), (  3.85908723581206e+00 ,  3.63081375049325e+00 ,  2.01499724284678e+00 ), (  2.83178466907853e+00 ,  4.16346128405932e+00 ,  2.42297929173377e+00 ), (  3.90253559195207e+00 ,  3.16922867849155e+00 ,  7.60356539199559e-01 ), (  2.76687652775309e+00 ,  3.09803742331921e+00 , -6.90270019545529e-02 ), (  3.13233554654883e+00 ,  2.65238218952684e+00 , -1.53798330454818e+00 ), (  1.57114708712370e+00 ,  2.23818005953628e+00 ,  4.30353855151207e-01 ), (  4.22796268348754e-01 ,  2.61536158033979e+00 ,  4.43104669199612e-01 ), (  2.04423949219399e+00 ,  1.12327685472541e+00 ,  1.04834816265126e+00 ), (  1.26298783718215e+00 ,  1.52506881281894e-01 ,  1.66978214121657e+00 ), (  2.09177823302583e+00 , -1.09370073248940e+00 ,  2.03893578485241e+00 ), (  5.73417726860450e-01 ,  6.15674672417228e-01 ,  2.94389370237568e+00 ), ( -5.96338169794170e-01 ,  3.57762044608908e-01 ,  3.19521810188232e+00 ), (  1.28610395291346e+00 ,  1.41256628505262e+00 ,  3.77059120683749e+00 ), (  8.94722599964565e-01 ,  1.98000248398792e+00 ,  5.04237791544858e+00 ), (  2.06371481301180e+00 ,  2.76861304176402e+00 ,  5.72625229173133e+00 ), ( -3.60161112465007e-01 ,  2.89530689759080e+00 ,  4.93674531845192e+00 ), ( -1.11683273650727e+00 ,  3.07039671856267e+00 ,  5.89052569085821e+00 ), ( -5.36455406120775e-01 ,  3.49762953162092e+00 ,  3.75272953810346e+00 ), ( -1.45345915236555e+00 ,  4.47615452090498e+00 ,  3.41776036947466e+00 ), ( -7.59147033137468e-01 ,  5.45258244167206e+00 ,  2.48405525316260e+00 ), ( -2.75055485164224e+00 ,  3.93857883605007e+00 ,  2.74717290226130e+00 ), ( -3.79947434743322e+00 ,  4.58324051602894e+00 ,  2.81194006988307e+00 ), ( -2.70370249645647e+00 ,  2.63943140723273e+00 ,  2.35175453708781e+00 ), ( -3.81170023052065e+00 ,  1.81609297876280e+00 ,  2.00030427278206e+00 ), ( -3.35024424937264e+00 ,  8.86615762420448e-01 ,  7.85895448329279e-01 ), ( -4.25600728982660e+00 ,  1.02940081946531e+00 ,  3.24684139436670e+00 ), ( -5.44750415310821e+00 ,  7.36346477912971e-01 ,  3.34659059763180e+00 ), ( -3.36800931852192e+00 ,  7.25166121602237e-01 ,  4.16102175120312e+00 ), ( -3.66668759745866e+00 ,  7.30060485395939e-02 ,  5.47546121430661e+00 ), ( -2.36010423974749e+00 , -2.98416861465315e-01 ,  6.12515037800238e+00 ), ( -4.49154627052291e+00 ,  9.36430734260290e-01 ,  6.42038312667324e+00 ), ( -5.35639452263458e+00 ,  5.54474511149445e-01 ,  7.18660811004136e+00 ), ( -6.30549791791672e+00 ,  3.61134238103496e+00 ,  6.76048835821352e+00 ), ( -7.02639410132082e+00 ,  4.30017985271576e+00 ,  7.51789300492319e+00 ), ( -6.61928419648995e+00 ,  3.16632727106042e+00 ,  5.54748910403362e+00 ), ( -4.10992686580126e+00 ,  2.25451768982159e+00 ,  6.40894333161392e+00 ), ( -4.81303089237992e+00 ,  3.28646717434411e+00 ,  7.22563971345172e+00 ), ( -4.00990493721068e+00 ,  4.59068289810483e+00 ,  7.27786625272608e+00 ) }
+colvars: Step 33, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 33, atom_groups_ids[size = 0] = 
+colvars: Step 33, atom_groups_refcount[size = 0] = 
+colvars: Step 33, atom_groups_masses[size = 0] = 
+colvars: Step 33, atom_groups_charges[size = 0] = 
+colvars: Step 33, atom_groups_coms[size = 0] = 
+colvars: Step 33, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 33, volmaps_ids[size = 0] = 
+colvars: Step 33, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 33
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   [2/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = group1, cvc = 0
+colvars:   [3/4]: calc_colvars_items_smp(), first = 3, last = 3, cv = fitting_group1, cvc = 0
+colvars:   Calculating colvar "fitting_group1", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   [1/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = group2, cvc = 0
+colvars:   Calculating colvar "group1", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar components.
+colvars:     Colvar component no. 1 within colvar "group1" has value (  8.20576749576985e+00 ,  4.37907383306815e-02 , -7.11926493060761e-01 ,  6.82229247280645e+00 , -6.09199060466783e-01 , -5.20316649000995e-01 ,  6.08408087112893e+00 , -3.43732101086614e-01 ,  8.15901028772818e-01 ,  4.89927340566222e+00 , -1.51939494855060e-01 ,  7.56956095819018e-01 ).
+colvars:   Calculating gradients of colvar "group1".
+colvars:     Done calculating gradients of colvar "group1".
+colvars:   Done calculating colvar "group1".
+colvars:   Calculating colvar "group2", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:     Colvar component no. 1 within colvar "fitting_group1" has value (  8.20576749576985e+00 ,  4.37907383306815e-02 , -7.11926493060761e-01 ,  6.82229247280645e+00 , -6.09199060466783e-01 , -5.20316649000995e-01 ,  6.99509325210347e+00 , -2.08102315018244e+00 , -8.51239526379223e-01 ,  6.08408087112893e+00 , -3.43732101086614e-01 ,  8.15901028772818e-01 ,  4.89927340566222e+00 , -1.51939494855060e-01 ,  7.56956095819018e-01 ,  6.79808010965941e+00 , -3.04519869477516e-01 ,  1.96532016192913e+00 ,  6.08462532509194e+00 , -2.33796608683004e-01 ,  3.20953490009967e+00 ,  7.15309251672616e+00 , -3.48991057622104e-01 ,  4.40415429079846e+00 ,  5.31427532870300e+00 ,  1.06556010643314e+00 ,  3.36554040334277e+00 ,  4.19451368838683e+00 ,  1.00335219720559e+00 ,  3.81346543165755e+00 ,  5.85534783979395e+00 ,  2.25171936216251e+00 ,  2.96602427149247e+00 ,  5.13558337522206e+00 ,  3.53632879253126e+00 ,  2.87076331408032e+00 ,  6.28774885930353e+00 ,  4.45372648078627e+00 ,  2.28417976249521e+00 ,  3.85908723581206e+00 ,  3.63081375049325e+00 ,  2.01499724284678e+00 ,  2.83178466907853e+00 ,  4.16346128405932e+00 ,  2.42297929173377e+00 ,  3.90253559195207e+00 ,  3.16922867849155e+00 ,  7.60356539199559e-01 ,  2.76687652775309e+00 ,  3.09803742331921e+00 , -6.90270019545529e-02 ,  3.13233554654883e+00 ,  2.65238218952684e+00 , -1.53798330454818e+00 ,  1.57114708712370e+00 ,  2.23818005953628e+00 ,  4.30353855151207e-01 ,  4.22796268348754e-01 ,  2.61536158033979e+00 ,  4.43104669199612e-01 ,  2.04423949219399e+00 ,  1.12327685472541e+00 ,  1.04834816265126e+00 ,  1.26298783718215e+00 ,  1.52506881281894e-01 ,  1.66978214121657e+00 ,  2.09177823302583e+00 , -1.09370073248940e+00 ,  2.03893578485241e+00 ,  5.73417726860450e-01 ,  6.15674672417228e-01 ,  2.94389370237568e+00 , -5.96338169794170e-01 ,  3.57762044608908e-01 ,  3.19521810188232e+00 ,  1.28610395291346e+00 ,  1.41256628505262e+00 ,  3.77059120683749e+00 ,  8.94722599964565e-01 ,  1.98000248398792e+00 ,  5.04237791544858e+00 ,  2.06371481301180e+00 ,  2.76861304176402e+00 ,  5.72625229173133e+00 , -3.60161112465007e-01 ,  2.89530689759080e+00 ,  4.93674531845192e+00 , -1.11683273650727e+00 ,  3.07039671856267e+00 ,  5.89052569085821e+00 , -5.36455406120775e-01 ,  3.49762953162092e+00 ,  3.75272953810346e+00 , -1.45345915236555e+00 ,  4.47615452090498e+00 ,  3.41776036947466e+00 , -7.59147033137468e-01 ,  5.45258244167206e+00 ,  2.48405525316260e+00 , -2.75055485164224e+00 ,  3.93857883605007e+00 ,  2.74717290226130e+00 , -3.79947434743322e+00 ,  4.58324051602894e+00 ,  2.81194006988307e+00 , -2.70370249645647e+00 ,  2.63943140723273e+00 ,  2.35175453708781e+00 , -3.81170023052065e+00 ,  1.81609297876280e+00 ,  2.00030427278206e+00 , -3.35024424937264e+00 ,  8.86615762420448e-01 ,  7.85895448329279e-01 , -4.25600728982660e+00 ,  1.02940081946531e+00 ,  3.24684139436670e+00 , -5.44750415310821e+00 ,  7.36346477912971e-01 ,  3.34659059763180e+00 , -3.36800931852192e+00 ,  7.25166121602237e-01 ,  4.16102175120312e+00 , -3.66668759745866e+00 ,  7.30060485395939e-02 ,  5.47546121430661e+00 , -2.36010423974749e+00 , -2.98416861465315e-01 ,  6.12515037800238e+00 , -4.49154627052291e+00 ,  9.36430734260290e-01 ,  6.42038312667324e+00 , -5.35639452263458e+00 ,  5.54474511149445e-01 ,  7.18660811004136e+00 , -6.30549791791672e+00 ,  3.61134238103496e+00 ,  6.76048835821352e+00 , -7.02639410132082e+00 ,  4.30017985271576e+00 ,  7.51789300492319e+00 , -6.61928419648995e+00 ,  3.16632727106042e+00 ,  5.54748910403362e+00 , -4.10992686580126e+00 ,  2.25451768982159e+00 ,  6.40894333161392e+00 , -4.81303089237992e+00 ,  3.28646717434411e+00 ,  7.22563971345172e+00 , -4.00990493721068e+00 ,  4.59068289810483e+00 ,  7.27786625272608e+00 ).
+colvars:     Colvar component no. 1 within colvar "group2" has value (  6.79808010965941e+00 , -3.04519869477516e-01 ,  1.96532016192913e+00 ,  6.08462532509194e+00 , -2.33796608683004e-01 ,  3.20953490009967e+00 ,  5.31427532870300e+00 ,  1.06556010643314e+00 ,  3.36554040334277e+00 ,  4.19451368838683e+00 ,  1.00335219720559e+00 ,  3.81346543165755e+00 ).
+colvars:   Calculating gradients of colvar "group2".
+colvars:   Calculating gradients of colvar "fitting_group1".
+colvars:     Done calculating gradients of colvar "fitting_group1".
+colvars:     Done calculating gradients of colvar "group2".
+colvars:   Done calculating colvar "group2".
+colvars:   Done calculating colvar "fitting_group1".
+colvars:     Colvar component no. 1 within colvar "one" has value ( -2.88930838111525e-01 , -1.58081418249705e-02 ,  9.57219448945859e-01 ).
+colvars:   Calculating gradients of colvar "one".
+colvars:     Calculating fit gradients.
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Calculating fit gradients.
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value ( -2.88930838111525e-01 , -1.58081418249705e-02 ,  9.57219448945859e-01 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "group1"'s properties.
+colvars:   Colvar "group1" has value (  8.20576749576985e+00 ,  4.37907383306815e-02 , -7.11926493060761e-01 ,  6.82229247280645e+00 , -6.09199060466783e-01 , -5.20316649000995e-01 ,  6.08408087112893e+00 , -3.43732101086614e-01 ,  8.15901028772818e-01 ,  4.89927340566222e+00 , -1.51939494855060e-01 ,  7.56956095819018e-01 ).
+colvars:   Done calculating colvar "group1"'s properties.
+colvars:   Calculating colvar "group2"'s properties.
+colvars:   Colvar "group2" has value (  6.79808010965941e+00 , -3.04519869477516e-01 ,  1.96532016192913e+00 ,  6.08462532509194e+00 , -2.33796608683004e-01 ,  3.20953490009967e+00 ,  5.31427532870300e+00 ,  1.06556010643314e+00 ,  3.36554040334277e+00 ,  4.19451368838683e+00 ,  1.00335219720559e+00 ,  3.81346543165755e+00 ).
+colvars:   Done calculating colvar "group2"'s properties.
+colvars:   Calculating colvar "fitting_group1"'s properties.
+colvars:   Colvar "fitting_group1" has value (  8.20576749576985e+00 ,  4.37907383306815e-02 , -7.11926493060761e-01 ,  6.82229247280645e+00 , -6.09199060466783e-01 , -5.20316649000995e-01 ,  6.99509325210347e+00 , -2.08102315018244e+00 , -8.51239526379223e-01 ,  6.08408087112893e+00 , -3.43732101086614e-01 ,  8.15901028772818e-01 ,  4.89927340566222e+00 , -1.51939494855060e-01 ,  7.56956095819018e-01 ,  6.79808010965941e+00 , -3.04519869477516e-01 ,  1.96532016192913e+00 ,  6.08462532509194e+00 , -2.33796608683004e-01 ,  3.20953490009967e+00 ,  7.15309251672616e+00 , -3.48991057622104e-01 ,  4.40415429079846e+00 ,  5.31427532870300e+00 ,  1.06556010643314e+00 ,  3.36554040334277e+00 ,  4.19451368838683e+00 ,  1.00335219720559e+00 ,  3.81346543165755e+00 ,  5.85534783979395e+00 ,  2.25171936216251e+00 ,  2.96602427149247e+00 ,  5.13558337522206e+00 ,  3.53632879253126e+00 ,  2.87076331408032e+00 ,  6.28774885930353e+00 ,  4.45372648078627e+00 ,  2.28417976249521e+00 ,  3.85908723581206e+00 ,  3.63081375049325e+00 ,  2.01499724284678e+00 ,  2.83178466907853e+00 ,  4.16346128405932e+00 ,  2.42297929173377e+00 ,  3.90253559195207e+00 ,  3.16922867849155e+00 ,  7.60356539199559e-01 ,  2.76687652775309e+00 ,  3.09803742331921e+00 , -6.90270019545529e-02 ,  3.13233554654883e+00 ,  2.65238218952684e+00 , -1.53798330454818e+00 ,  1.57114708712370e+00 ,  2.23818005953628e+00 ,  4.30353855151207e-01 ,  4.22796268348754e-01 ,  2.61536158033979e+00 ,  4.43104669199612e-01 ,  2.04423949219399e+00 ,  1.12327685472541e+00 ,  1.04834816265126e+00 ,  1.26298783718215e+00 ,  1.52506881281894e-01 ,  1.66978214121657e+00 ,  2.09177823302583e+00 , -1.09370073248940e+00 ,  2.03893578485241e+00 ,  5.73417726860450e-01 ,  6.15674672417228e-01 ,  2.94389370237568e+00 , -5.96338169794170e-01 ,  3.57762044608908e-01 ,  3.19521810188232e+00 ,  1.28610395291346e+00 ,  1.41256628505262e+00 ,  3.77059120683749e+00 ,  8.94722599964565e-01 ,  1.98000248398792e+00 ,  5.04237791544858e+00 ,  2.06371481301180e+00 ,  2.76861304176402e+00 ,  5.72625229173133e+00 , -3.60161112465007e-01 ,  2.89530689759080e+00 ,  4.93674531845192e+00 , -1.11683273650727e+00 ,  3.07039671856267e+00 ,  5.89052569085821e+00 , -5.36455406120775e-01 ,  3.49762953162092e+00 ,  3.75272953810346e+00 , -1.45345915236555e+00 ,  4.47615452090498e+00 ,  3.41776036947466e+00 , -7.59147033137468e-01 ,  5.45258244167206e+00 ,  2.48405525316260e+00 , -2.75055485164224e+00 ,  3.93857883605007e+00 ,  2.74717290226130e+00 , -3.79947434743322e+00 ,  4.58324051602894e+00 ,  2.81194006988307e+00 , -2.70370249645647e+00 ,  2.63943140723273e+00 ,  2.35175453708781e+00 , -3.81170023052065e+00 ,  1.81609297876280e+00 ,  2.00030427278206e+00 , -3.35024424937264e+00 ,  8.86615762420448e-01 ,  7.85895448329279e-01 , -4.25600728982660e+00 ,  1.02940081946531e+00 ,  3.24684139436670e+00 , -5.44750415310821e+00 ,  7.36346477912971e-01 ,  3.34659059763180e+00 , -3.36800931852192e+00 ,  7.25166121602237e-01 ,  4.16102175120312e+00 , -3.66668759745866e+00 ,  7.30060485395939e-02 ,  5.47546121430661e+00 , -2.36010423974749e+00 , -2.98416861465315e-01 ,  6.12515037800238e+00 , -4.49154627052291e+00 ,  9.36430734260290e-01 ,  6.42038312667324e+00 , -5.35639452263458e+00 ,  5.54474511149445e-01 ,  7.18660811004136e+00 , -6.30549791791672e+00 ,  3.61134238103496e+00 ,  6.76048835821352e+00 , -7.02639410132082e+00 ,  4.30017985271576e+00 ,  7.51789300492319e+00 , -6.61928419648995e+00 ,  3.16632727106042e+00 ,  5.54748910403362e+00 , -4.10992686580126e+00 ,  2.25451768982159e+00 ,  6.40894333161392e+00 , -4.81303089237992e+00 ,  3.28646717434411e+00 ,  7.22563971345172e+00 , -4.00990493721068e+00 ,  4.59068289810483e+00 ,  7.27786625272608e+00 ).
+colvars:   Done calculating colvar "fitting_group1"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( 65.4039 , 6.54039 , 13.0808 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( 65.4039 , 6.54039 , 13.0808 ) to colvar "one".
+colvars: Adding total bias energy: 55.6197
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "group1".
+colvars:   Done updating colvar "group1".
+colvars:   Updating colvar "group2".
+colvars:   Done updating colvar "group2".
+colvars:   Updating colvar "fitting_group1".
+colvars:   Done updating colvar "fitting_group1".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( 65.4039 , 6.54039 , 13.0808 )
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( -5.18265 , -0.53913 , -1.45573 )
+colvars:   ( -4.44412 , -0.462304 , -1.24829 )
+colvars:   ( -4.44412 , -0.462304 , -1.24829 )
+colvars:   ( -5.9197 , -0.615802 , -1.66276 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.92736 , 0.205895 , 0.631936 )
+colvars:   ( 0.804327 , 0.278857 , 0.656483 )
+colvars:   ( 0.787291 , 0.271993 , 0.637781 )
+colvars:   ( 0.689631 , 0.27878 , 0.590667 )
+colvars:   ( 0.677425 , 0.209447 , 0.49336 )
+colvars:   ( 0.600907 , 0.358459 , 0.643621 )
+colvars:   ( 0.491016 , 0.372142 , 0.598481 )
+colvars:   ( 0.412348 , 0.472727 , 0.684429 )
+colvars:   ( 0.406788 , 0.325514 , 0.489486 )
+colvars:   ( 0.371292 , 0.281874 , 0.412303 )
+colvars:   ( 0.376131 , 0.33121 , 0.47934 )
+colvars:   ( 0.302618 , 0.286425 , 0.378884 )
+colvars:   ( 0.274215 , 0.316838 , 0.402227 )
+colvars:   ( 0.366751 , 0.185107 , 0.283653 )
+colvars:   ( 0.306454 , 0.139663 , 0.189911 )
+colvars:   ( 0.492882 , 0.147389 , 0.306789 )
+colvars:   ( 0.567421 , 0.0528162 , 0.226308 )
+colvars:   ( 0.700405 , 0.0319381 , 0.275306 )
+colvars:   ( 0.576784 , 0.0193783 , 0.188117 )
+colvars:   ( 0.560608 , -0.0484147 , 0.0905421 )
+colvars:   ( 0.598729 , 0.0690446 , 0.265385 )
+colvars:   ( 0.59772 , 0.051833 , 0.242387 )
+colvars:   ( 0.635697 , 0.119113 , 0.351784 )
+colvars:   ( 0.470076 , 0.0555896 , 0.174146 )
+colvars:   ( 0.463294 , -0.00279396 , 0.0942105 )
+colvars:   ( 0.365138 , 0.123323 , 0.20225 )
+colvars:   ( 0.237218 , 0.131414 , 0.139497 )
+colvars:   ( 0.143015 , 0.220159 , 0.201121 )
+colvars:   ( 0.207877 , 0.0547615 , 0.022839 )
+colvars:   ( 0.157469 , 0.0166622 , -0.05567 )
+colvars:   ( 0.241863 , 0.0287611 , 0.00844368 )
+colvars:   ( 0.227089 , -0.0464987 , -0.098054 )
+colvars:   ( 0.262761 , -0.0493299 , -0.0813031 )
+colvars:   ( 0.304628 , -0.135566 , -0.169645 )
+colvars:   ( 0.259407 , -0.1911 , -0.267893 )
+colvars:   ( 0.423208 , -0.150581 , -0.121263 )
+colvars:   ( 0.503059 , -0.228783 , -0.177378 )
+colvars:   ( 0.637971 , -0.230687 , -0.102558 )
+colvars:   ( 0.455016 , -0.234148 , -0.211891 )
+colvars:   ( 0.460806 , -0.304993 , -0.300857 )
+colvars:   ( 0.405283 , -0.158459 , -0.141795 )
+colvars:   ( 0.350072 , -0.152675 , -0.165894 )
+colvars:   ( 0.333461 , -0.0628575 , -0.0584163 )
+colvars:   ( 0.223293 , -0.162574 , -0.251427 )
+colvars:   ( 0.198511 , -0.206638 , -0.323023 )
+colvars:   ( 0.015542 , -0.210853 , -0.433347 )
+colvars:   ( -0.0779568 , -0.229931 , -0.511768 )
+colvars:   ( 0.118363 , -0.261913 , -0.440945 )
+colvars:   ( 0.138828 , -0.12059 , -0.245134 )
+colvars:   ( 0.0161022 , -0.125847 , -0.322298 )
+colvars:   ( -0.0755929 , -0.0423426 , -0.266063 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( 5.18265 , 0.53913 , 1.45573 )
+colvars:   ( 4.44412 , 0.462304 , 1.24829 )
+colvars:   ( 4.44412 , 0.462304 , 1.24829 )
+colvars:   ( 5.9197 , 0.615802 , 1.66276 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( -0.640575 , -0.0850538 , -0.374471 )
+colvars:   ( -0.576881 , -0.172718 , -0.339688 )
+colvars:   ( -0.522375 , -0.149129 , -0.277105 )
+colvars:   ( -0.538234 , -0.201796 , -0.310558 )
+colvars:   ( -0.528068 , -0.139217 , -0.279523 )
+colvars:   ( -0.514534 , -0.299485 , -0.319272 )
+colvars:   ( -0.482882 , -0.342234 , -0.301717 )
+colvars:   ( -0.462149 , -0.456173 , -0.318818 )
+colvars:   ( -0.416607 , -0.304428 , -0.222584 )
+colvars:   ( -0.413069 , -0.277547 , -0.210084 )
+colvars:   ( -0.363208 , -0.298243 , -0.166905 )
+colvars:   ( -0.299276 , -0.258826 , -0.0895881 )
+colvars:   ( -0.246546 , -0.274484 , -0.0418512 )
+colvars:   ( -0.318177 , -0.149275 , -0.0721074 )
+colvars:   ( -0.286058 , -0.118066 , -0.0294687 )
+colvars:   ( -0.373172 , -0.0885114 , -0.107107 )
+colvars:   ( -0.399601 , 0.0157662 , -0.0989418 )
+colvars:   ( -0.449701 , 0.0661765 , -0.132472 )
+colvars:   ( -0.440879 , 0.0315731 , -0.13513 )
+colvars:   ( -0.428942 , 0.0919357 , -0.103054 )
+colvars:   ( -0.488831 , -0.0260055 , -0.202445 )
+colvars:   ( -0.526888 , -0.0276977 , -0.241222 )
+colvars:   ( -0.580638 , -0.0973796 , -0.318386 )
+colvars:   ( -0.474545 , -0.0593988 , -0.199213 )
+colvars:   ( -0.482409 , -0.0125936 , -0.191531 )
+colvars:   ( -0.417915 , -0.138145 , -0.168556 )
+colvars:   ( -0.359496 , -0.171193 , -0.120893 )
+colvars:   ( -0.307642 , -0.266814 , -0.100648 )
+colvars:   ( -0.315072 , -0.0936542 , -0.050478 )
+colvars:   ( -0.302551 , -0.0738361 , -0.0313093 )
+colvars:   ( -0.291651 , -0.0458904 , -0.0110632 )
+colvars:   ( -0.253078 , 0.0336653 , 0.0541467 )
+colvars:   ( -0.228004 , 0.0617962 , 0.0886872 )
+colvars:   ( -0.298569 , 0.125678 , 0.0390902 )
+colvars:   ( -0.270948 , 0.170145 , 0.0816251 )
+colvars:   ( -0.370348 , 0.155303 , -0.0231264 )
+colvars:   ( -0.421014 , 0.236078 , -0.0471206 )
+colvars:   ( -0.494119 , 0.2598 , -0.112633 )
+colvars:   ( -0.435831 , 0.214956 , -0.0690286 )
+colvars:   ( -0.440559 , 0.279556 , -0.0522767 )
+colvars:   ( -0.442908 , 0.122957 , -0.106754 )
+colvars:   ( -0.45308 , 0.0908766 , -0.127645 )
+colvars:   ( -0.477626 , -0.00834566 , -0.185315 )
+colvars:   ( -0.384526 , 0.0791395 , -0.0627124 )
+colvars:   ( -0.389216 , 0.107076 , -0.0581242 )
+colvars:   ( -0.214915 , 0.114495 , 0.11937 )
+colvars:   ( -0.164097 , 0.116654 , 0.171117 )
+colvars:   ( -0.24004 , 0.191246 , 0.119684 )
+colvars:   ( -0.318832 , 0.0360871 , -0.0110743 )
+colvars:   ( -0.250076 , 0.0218595 , 0.053232 )
+colvars:   ( -0.194244 , -0.0662189 , 0.079982 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 33.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: colvarmodule::end_of_step(), step = 33.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "group1".
+colvars:   End of step for colvar "group2".
+colvars:   End of step for colvar "fitting_group1".
+colvars: ----------------------------------------------------------------------
+colvars: Step 33, atoms_new_colvar_forces = { ( -4.89586815295081e+00 , -4.18288661428291e-01 , -1.19826590804559e+00 ), ( -4.21667724742114e+00 , -3.56164364871705e-01 , -9.31493539162552e-01 ), ( -4.29272685181666e+00 , -3.85319228898944e-01 , -9.68179759181285e-01 ), ( -5.77034476910618e+00 , -5.45572293537170e-01 , -1.44891957464345e+00 ), (  2.64915722897845e-01 ,  1.22864580939093e-01 ,  3.60676035934643e-01 ), (  5.26902630036997e+00 ,  5.98103291404388e-01 ,  1.78007941301694e+00 ), (  4.45225704520376e+00 ,  4.92211901595681e-01 ,  1.54505351836818e+00 ), ( -4.98000970229364e-02 ,  1.65535296997307e-02 ,  3.65611674083054e-01 ), (  4.43430513812878e+00 ,  4.83390092105504e-01 ,  1.51519136124869e+00 ), (  5.87792441423127e+00 ,  6.20129313106024e-01 ,  1.86497520701249e+00 ), (  1.29230396392084e-02 ,  3.29666365657545e-02 ,  3.12435254808471e-01 ), (  3.34234509871706e-03 ,  2.75996833065102e-02 ,  2.89296152444240e-01 ), (  2.76688487399397e-02 ,  4.23546637103761e-02 ,  3.60375390154767e-01 ), (  4.85745297195058e-02 ,  3.58311160222937e-02 ,  2.11545556675541e-01 ), (  2.03958682345369e-02 ,  2.15967805778263e-02 ,  1.60441833025958e-01 ), (  1.19710006871534e-01 ,  5.88774090515197e-02 ,  1.99681770123455e-01 ), (  1.67820160542212e-01 ,  6.85823669256171e-02 ,  1.27366223768150e-01 ), (  2.50704181138953e-01 ,  9.81145488528216e-02 ,  1.42833830221747e-01 ), (  1.35905706267073e-01 ,  5.09513821603064e-02 ,  5.29868643664593e-02 ), (  1.31665912015475e-01 ,  4.35210034266095e-02 , -1.25122522047927e-02 ), (  1.09897779079899e-01 ,  4.30391622522975e-02 ,  6.29403019603845e-02 ), (  7.08321266490427e-02 ,  2.41352720145787e-02 ,  1.16463071399242e-03 ), (  5.50592541635683e-02 ,  2.17333711719896e-02 ,  3.33978252823109e-02 ), ( -4.46900686890672e-03 , -3.80922940105193e-03 , -2.50666492114297e-02 ), ( -1.91144356427754e-02 , -1.53875496586136e-02 , -9.73209400723725e-02 ), ( -5.27772725973002e-02 , -1.48213849078601e-02 ,  3.36946470716469e-02 ), ( -1.22277863399888e-01 , -3.97789521628804e-02 ,  1.86040326368210e-02 ), ( -1.64627046451288e-01 , -4.66556174907358e-02 ,  1.00472884175944e-01 ), ( -1.07194738160474e-01 , -3.88927066699034e-02 , -2.76389901901821e-02 ), ( -1.45081503082860e-01 , -5.71738881989172e-02 , -8.69793720398932e-02 ), ( -4.97875743463240e-02 , -1.71293229075876e-02 , -2.61950305523130e-03 ), ( -2.59896779157611e-02 , -1.28334042956098e-02 , -4.39073317195441e-02 ), (  3.47569491170505e-02 ,  1.24662963114502e-02 ,  7.38413631730400e-03 ), (  6.05905111978139e-03 , -9.88820691397341e-03 , -1.30555126271493e-01 ), ( -1.15406889596824e-02 , -2.09554556714439e-02 , -1.86267900379892e-01 ), (  5.28600147704486e-02 ,  4.72273260669220e-03 , -1.44389080105876e-01 ), (  8.20442708466673e-02 ,  7.29437414268397e-03 , -2.24498287373445e-01 ), (  1.43852669424415e-01 ,  2.91133684798466e-02 , -2.15191368310404e-01 ), (  1.91850096005293e-02 , -1.91913456295390e-02 , -2.80920075470312e-01 ), (  2.02466254432048e-02 , -2.54375250906080e-02 , -3.53133227572521e-01 ), ( -3.76256921832037e-02 , -3.55020742444178e-02 , -2.48548768519691e-01 ), ( -1.03008375312877e-01 , -6.17980014296811e-02 , -2.93538718662919e-01 ), ( -1.44164924912362e-01 , -7.12031808104580e-02 , -2.43731329943684e-01 ), ( -1.61233249667508e-01 , -8.34345673503705e-02 , -3.14139775300582e-01 ), ( -1.90704772557553e-01 , -9.95624504003784e-02 , -3.81147600804688e-01 ), ( -1.99373035235729e-01 , -9.63580709974224e-02 , -3.13977542407785e-01 ), ( -2.42053536834788e-01 , -1.13276905026004e-01 , -3.40650306216223e-01 ), ( -1.21677080599663e-01 , -7.06672045203527e-02 , -3.21260935674461e-01 ), ( -1.80004324558336e-01 , -8.45025517452499e-02 , -2.56207852610082e-01 ), ( -2.33974007025502e-01 , -1.03987221353875e-01 , -2.69065585766027e-01 ), ( -2.69837044682870e-01 , -1.08561510816550e-01 , -1.86081242494781e-01 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 33, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 33, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: getnumatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: Executing script function "cv_getnumatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: getnumactiveatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: Executing script function "cv_getnumactiveatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: getnumactiveatomgroups
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: Executing script function "cv_getnumactiveatomgroups"
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 34
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 34, atoms_ids[size = 51] = { 0, 3, 9, 10, 5, 11, 13, 15, 19, 20, 21, 23, 25, 29, 30, 31, 33, 35, 39, 40, 41, 43, 45, 49, 50, 51, 53, 55, 59, 60, 61, 63, 65, 69, 70, 71, 73, 75, 79, 80, 81, 83, 85, 89, 90, 91, 92, 93, 96, 98, 100 }
+colvars: Step 34, atoms_refcount[size = 51] = { 5, 5, 5, 5, 3, 5, 5, 3, 5, 5, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3 }
+colvars: Step 34, atoms_masses[size = 51] = { 14.007, 12.011, 12.011, 15.999, 12.011, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011, 12.011 }
+colvars: Step 34, atoms_charges[size = 51] = { -0.62, -0.1, 0.51, -0.51, -0.27, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, 0.07, -0.27 }
+colvars: Step 34, atoms_positions[size = 51] = { (  8.19462435601307e+00 ,  4.35180719634744e-02 , -7.08089415597664e-01 ), (  6.81869985092047e+00 , -6.14314720278650e-01 , -5.17568466321731e-01 ), (  6.07464485669273e+00 , -3.36945960424488e-01 ,  8.16615660533306e-01 ), (  4.89556326832947e+00 , -1.52785904261389e-01 ,  7.60762035996543e-01 ), (  6.99483285784450e+00 , -2.08508886015886e+00 , -8.43049023566560e-01 ), (  6.79369213100074e+00 , -3.07963925506575e-01 ,  1.96388735717601e+00 ), (  6.08220647663526e+00 , -2.36224297242654e-01 ,  3.22269762551378e+00 ), (  7.15552751647424e+00 , -3.51485998226716e-01 ,  4.40931338722213e+00 ), (  5.31037078448124e+00 ,  1.06513416259727e+00 ,  3.36414149586749e+00 ), (  4.19626977535556e+00 ,  1.00309690542341e+00 ,  3.82459037791640e+00 ), (  5.85688378227482e+00 ,  2.25242598094240e+00 ,  2.96373170187796e+00 ), (  5.13148123045509e+00 ,  3.53047778736394e+00 ,  2.86549608617996e+00 ), (  6.28192924564344e+00 ,  4.44714141082224e+00 ,  2.28416937087293e+00 ), (  3.85942910541793e+00 ,  3.62710776152751e+00 ,  2.01157346904339e+00 ), (  2.83762671134946e+00 ,  4.16149292315767e+00 ,  2.41911494843471e+00 ), (  3.90092937760287e+00 ,  3.16135007055786e+00 ,  7.66801479043737e-01 ), (  2.76541390511661e+00 ,  3.10929249722064e+00 , -6.98345192382389e-02 ), (  3.13674448343201e+00 ,  2.65429689296057e+00 , -1.53414667102645e+00 ), (  1.58379031740219e+00 ,  2.24971251416356e+00 ,  4.34287769502383e-01 ), (  4.26058017508510e-01 ,  2.61466798132072e+00 ,  4.37256927932297e-01 ), (  2.03733513416962e+00 ,  1.11742178412332e+00 ,  1.04781411079880e+00 ), (  1.27477454077088e+00 ,  1.57895397740626e-01 ,  1.66639430569332e+00 ), (  2.09401707005528e+00 , -1.09377065068389e+00 ,  2.03726496504889e+00 ), (  5.72565775214997e-01 ,  6.16948305501507e-01 ,  2.93975662921241e+00 ), ( -5.99882620699964e-01 ,  3.58105451210291e-01 ,  3.19987058173645e+00 ), (  1.28689468249891e+00 ,  1.41922485100528e+00 ,  3.77581244201658e+00 ), (  9.01854870242432e-01 ,  1.98132815362818e+00 ,  5.04622279494481e+00 ), (  2.05453431427715e+00 ,  2.77170808364941e+00 ,  5.72608573525488e+00 ), ( -3.59887877851289e-01 ,  2.89341210824563e+00 ,  4.93080537448977e+00 ), ( -1.11752535128005e+00 ,  3.07079403948851e+00 ,  5.89323910393435e+00 ), ( -5.32183156670204e-01 ,  3.49237702712859e+00 ,  3.74376491377976e+00 ), ( -1.45110993394368e+00 ,  4.47552471132078e+00 ,  3.41735254418937e+00 ), ( -7.65070322521645e-01 ,  5.45860851201285e+00 ,  2.48561592211971e+00 ), ( -2.75200839518506e+00 ,  3.93473792506609e+00 ,  2.73631425357401e+00 ), ( -3.79753915657748e+00 ,  4.58898675042232e+00 ,  2.81090688733797e+00 ), ( -2.70703679486343e+00 ,  2.64312058255035e+00 ,  2.35056268991001e+00 ), ( -3.81520007124380e+00 ,  1.80992449237204e+00 ,  1.99756322640363e+00 ), ( -3.34760852615227e+00 ,  8.91368221115539e-01 ,  7.79124805166928e-01 ), ( -4.26031034996816e+00 ,  1.02599952098258e+00 ,  3.24616744685834e+00 ), ( -5.43899565340654e+00 ,  7.30961009524662e-01 ,  3.34945957410753e+00 ), ( -3.36573818489708e+00 ,  7.21994493966916e-01 ,  4.16188646216874e+00 ), ( -3.66587207559550e+00 ,  6.97286392999179e-02 ,  5.47015820635550e+00 ), ( -2.35295529902296e+00 , -2.91496214171908e-01 ,  6.12506447934450e+00 ), ( -4.49278938704928e+00 ,  9.44706462021771e-01 ,  6.42046061637585e+00 ), ( -5.35573250591647e+00 ,  5.47811919178203e-01 ,  7.18217409536394e+00 ), ( -6.30118284703126e+00 ,  3.60717975726917e+00 ,  6.76547267477656e+00 ), ( -7.03344009382229e+00 ,  4.30021830812776e+00 ,  7.51859397744713e+00 ), ( -6.61477310737558e+00 ,  3.16839347849365e+00 ,  5.55163827381939e+00 ), ( -4.11266297569249e+00 ,  2.25355834928994e+00 ,  6.41310008967249e+00 ), ( -4.81038197243659e+00 ,  3.28462888958214e+00 ,  7.21673698926397e+00 ), ( -4.00828295303965e+00 ,  4.60180466069819e+00 ,  7.27932685734565e+00 ) }
+colvars: Step 34, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 34, atom_groups_ids[size = 0] = 
+colvars: Step 34, atom_groups_refcount[size = 0] = 
+colvars: Step 34, atom_groups_masses[size = 0] = 
+colvars: Step 34, atom_groups_charges[size = 0] = 
+colvars: Step 34, atom_groups_coms[size = 0] = 
+colvars: Step 34, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 34, volmaps_ids[size = 0] = 
+colvars: Step 34, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 34
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   [1/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = group1, cvc = 0
+colvars:   [2/4]: calc_colvars_items_smp(), first = 3, last = 3, cv = fitting_group1, cvc = 0
+colvars:   Calculating colvar components.
+colvars:   [3/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = group2, cvc = 0
+colvars:   Calculating colvar "fitting_group1", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar "group2", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar "group1", components 0 through 1.
+colvars:     Colvar component no. 1 within colvar "group2" has value (  6.79369213100074e+00 , -3.07963925506575e-01 ,  1.96388735717601e+00 ,  6.08220647663526e+00 , -2.36224297242654e-01 ,  3.22269762551378e+00 ,  5.31037078448124e+00 ,  1.06513416259727e+00 ,  3.36414149586749e+00 ,  4.19626977535556e+00 ,  1.00309690542341e+00 ,  3.82459037791640e+00 ).
+colvars:   Calculating gradients of colvar "group2".
+colvars:   Calculating colvar components.
+colvars:     Done calculating gradients of colvar "group2".
+colvars:   Done calculating colvar "group2".
+colvars:     Colvar component no. 1 within colvar "group1" has value (  8.19462435601307e+00 ,  4.35180719634744e-02 , -7.08089415597664e-01 ,  6.81869985092047e+00 , -6.14314720278650e-01 , -5.17568466321731e-01 ,  6.07464485669273e+00 , -3.36945960424488e-01 ,  8.16615660533306e-01 ,  4.89556326832947e+00 , -1.52785904261389e-01 ,  7.60762035996543e-01 ).
+colvars:   Calculating gradients of colvar "group1".
+colvars:     Done calculating gradients of colvar "group1".
+colvars:   Done calculating colvar "group1".
+colvars:     Colvar component no. 1 within colvar "one" has value ( -2.87157334453261e-01 , -1.65935395079231e-02 ,  9.57739693088000e-01 ).
+colvars:   Calculating gradients of colvar "one".
+colvars:     Calculating fit gradients.
+colvars:     Colvar component no. 1 within colvar "fitting_group1" has value (  8.19462435601307e+00 ,  4.35180719634744e-02 , -7.08089415597664e-01 ,  6.81869985092047e+00 , -6.14314720278650e-01 , -5.17568466321731e-01 ,  6.99483285784450e+00 , -2.08508886015886e+00 , -8.43049023566560e-01 ,  6.07464485669273e+00 , -3.36945960424488e-01 ,  8.16615660533306e-01 ,  4.89556326832947e+00 , -1.52785904261389e-01 ,  7.60762035996543e-01 ,  6.79369213100074e+00 , -3.07963925506575e-01 ,  1.96388735717601e+00 ,  6.08220647663526e+00 , -2.36224297242654e-01 ,  3.22269762551378e+00 ,  7.15552751647424e+00 , -3.51485998226716e-01 ,  4.40931338722213e+00 ,  5.31037078448124e+00 ,  1.06513416259727e+00 ,  3.36414149586749e+00 ,  4.19626977535556e+00 ,  1.00309690542341e+00 ,  3.82459037791640e+00 ,  5.85688378227482e+00 ,  2.25242598094240e+00 ,  2.96373170187796e+00 ,  5.13148123045509e+00 ,  3.53047778736394e+00 ,  2.86549608617996e+00 ,  6.28192924564344e+00 ,  4.44714141082224e+00 ,  2.28416937087293e+00 ,  3.85942910541793e+00 ,  3.62710776152751e+00 ,  2.01157346904339e+00 ,  2.83762671134946e+00 ,  4.16149292315767e+00 ,  2.41911494843471e+00 ,  3.90092937760287e+00 ,  3.16135007055786e+00 ,  7.66801479043737e-01 ,  2.76541390511661e+00 ,  3.10929249722064e+00 , -6.98345192382389e-02 ,  3.13674448343201e+00 ,  2.65429689296057e+00 , -1.53414667102645e+00 ,  1.58379031740219e+00 ,  2.24971251416356e+00 ,  4.34287769502383e-01 ,  4.26058017508510e-01 ,  2.61466798132072e+00 ,  4.37256927932297e-01 ,  2.03733513416962e+00 ,  1.11742178412332e+00 ,  1.04781411079880e+00 ,  1.27477454077088e+00 ,  1.57895397740626e-01 ,  1.66639430569332e+00 ,  2.09401707005528e+00 , -1.09377065068389e+00 ,  2.03726496504889e+00 ,  5.72565775214997e-01 ,  6.16948305501507e-01 ,  2.93975662921241e+00 , -5.99882620699964e-01 ,  3.58105451210291e-01 ,  3.19987058173645e+00 ,  1.28689468249891e+00 ,  1.41922485100528e+00 ,  3.77581244201658e+00 ,  9.01854870242432e-01 ,  1.98132815362818e+00 ,  5.04622279494481e+00 ,  2.05453431427715e+00 ,  2.77170808364941e+00 ,  5.72608573525488e+00 , -3.59887877851289e-01 ,  2.89341210824563e+00 ,  4.93080537448977e+00 , -1.11752535128005e+00 ,  3.07079403948851e+00 ,  5.89323910393435e+00 , -5.32183156670204e-01 ,  3.49237702712859e+00 ,  3.74376491377976e+00 , -1.45110993394368e+00 ,  4.47552471132078e+00 ,  3.41735254418937e+00 , -7.65070322521645e-01 ,  5.45860851201285e+00 ,  2.48561592211971e+00 , -2.75200839518506e+00 ,  3.93473792506609e+00 ,  2.73631425357401e+00 , -3.79753915657748e+00 ,  4.58898675042232e+00 ,  2.81090688733797e+00 , -2.70703679486343e+00 ,  2.64312058255035e+00 ,  2.35056268991001e+00 , -3.81520007124380e+00 ,  1.80992449237204e+00 ,  1.99756322640363e+00 , -3.34760852615227e+00 ,  8.91368221115539e-01 ,  7.79124805166928e-01 , -4.26031034996816e+00 ,  1.02599952098258e+00 ,  3.24616744685834e+00 , -5.43899565340654e+00 ,  7.30961009524662e-01 ,  3.34945957410753e+00 , -3.36573818489708e+00 ,  7.21994493966916e-01 ,  4.16188646216874e+00 , -3.66587207559550e+00 ,  6.97286392999179e-02 ,  5.47015820635550e+00 , -2.35295529902296e+00 , -2.91496214171908e-01 ,  6.12506447934450e+00 , -4.49278938704928e+00 ,  9.44706462021771e-01 ,  6.42046061637585e+00 , -5.35573250591647e+00 ,  5.47811919178203e-01 ,  7.18217409536394e+00 , -6.30118284703126e+00 ,  3.60717975726917e+00 ,  6.76547267477656e+00 , -7.03344009382229e+00 ,  4.30021830812776e+00 ,  7.51859397744713e+00 , -6.61477310737558e+00 ,  3.16839347849365e+00 ,  5.55163827381939e+00 , -4.11266297569249e+00 ,  2.25355834928994e+00 ,  6.41310008967249e+00 , -4.81038197243659e+00 ,  3.28462888958214e+00 ,  7.21673698926397e+00 , -4.00828295303965e+00 ,  4.60180466069819e+00 ,  7.27932685734565e+00 ).
+colvars:   Calculating gradients of colvar "fitting_group1".
+colvars:     Done calculating gradients of colvar "fitting_group1".
+colvars:     ( 0 , 0 , 0 )
+colvars:   Done calculating colvar "fitting_group1".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Calculating fit gradients.
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value ( -2.87157334453261e-01 , -1.65935395079231e-02 ,  9.57739693088000e-01 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "group1"'s properties.
+colvars:   Colvar "group1" has value (  8.19462435601307e+00 ,  4.35180719634744e-02 , -7.08089415597664e-01 ,  6.81869985092047e+00 , -6.14314720278650e-01 , -5.17568466321731e-01 ,  6.07464485669273e+00 , -3.36945960424488e-01 ,  8.16615660533306e-01 ,  4.89556326832947e+00 , -1.52785904261389e-01 ,  7.60762035996543e-01 ).
+colvars:   Done calculating colvar "group1"'s properties.
+colvars:   Calculating colvar "group2"'s properties.
+colvars:   Colvar "group2" has value (  6.79369213100074e+00 , -3.07963925506575e-01 ,  1.96388735717601e+00 ,  6.08220647663526e+00 , -2.36224297242654e-01 ,  3.22269762551378e+00 ,  5.31037078448124e+00 ,  1.06513416259727e+00 ,  3.36414149586749e+00 ,  4.19626977535556e+00 ,  1.00309690542341e+00 ,  3.82459037791640e+00 ).
+colvars:   Done calculating colvar "group2"'s properties.
+colvars:   Calculating colvar "fitting_group1"'s properties.
+colvars:   Colvar "fitting_group1" has value (  8.19462435601307e+00 ,  4.35180719634744e-02 , -7.08089415597664e-01 ,  6.81869985092047e+00 , -6.14314720278650e-01 , -5.17568466321731e-01 ,  6.99483285784450e+00 , -2.08508886015886e+00 , -8.43049023566560e-01 ,  6.07464485669273e+00 , -3.36945960424488e-01 ,  8.16615660533306e-01 ,  4.89556326832947e+00 , -1.52785904261389e-01 ,  7.60762035996543e-01 ,  6.79369213100074e+00 , -3.07963925506575e-01 ,  1.96388735717601e+00 ,  6.08220647663526e+00 , -2.36224297242654e-01 ,  3.22269762551378e+00 ,  7.15552751647424e+00 , -3.51485998226716e-01 ,  4.40931338722213e+00 ,  5.31037078448124e+00 ,  1.06513416259727e+00 ,  3.36414149586749e+00 ,  4.19626977535556e+00 ,  1.00309690542341e+00 ,  3.82459037791640e+00 ,  5.85688378227482e+00 ,  2.25242598094240e+00 ,  2.96373170187796e+00 ,  5.13148123045509e+00 ,  3.53047778736394e+00 ,  2.86549608617996e+00 ,  6.28192924564344e+00 ,  4.44714141082224e+00 ,  2.28416937087293e+00 ,  3.85942910541793e+00 ,  3.62710776152751e+00 ,  2.01157346904339e+00 ,  2.83762671134946e+00 ,  4.16149292315767e+00 ,  2.41911494843471e+00 ,  3.90092937760287e+00 ,  3.16135007055786e+00 ,  7.66801479043737e-01 ,  2.76541390511661e+00 ,  3.10929249722064e+00 , -6.98345192382389e-02 ,  3.13674448343201e+00 ,  2.65429689296057e+00 , -1.53414667102645e+00 ,  1.58379031740219e+00 ,  2.24971251416356e+00 ,  4.34287769502383e-01 ,  4.26058017508510e-01 ,  2.61466798132072e+00 ,  4.37256927932297e-01 ,  2.03733513416962e+00 ,  1.11742178412332e+00 ,  1.04781411079880e+00 ,  1.27477454077088e+00 ,  1.57895397740626e-01 ,  1.66639430569332e+00 ,  2.09401707005528e+00 , -1.09377065068389e+00 ,  2.03726496504889e+00 ,  5.72565775214997e-01 ,  6.16948305501507e-01 ,  2.93975662921241e+00 , -5.99882620699964e-01 ,  3.58105451210291e-01 ,  3.19987058173645e+00 ,  1.28689468249891e+00 ,  1.41922485100528e+00 ,  3.77581244201658e+00 ,  9.01854870242432e-01 ,  1.98132815362818e+00 ,  5.04622279494481e+00 ,  2.05453431427715e+00 ,  2.77170808364941e+00 ,  5.72608573525488e+00 , -3.59887877851289e-01 ,  2.89341210824563e+00 ,  4.93080537448977e+00 , -1.11752535128005e+00 ,  3.07079403948851e+00 ,  5.89323910393435e+00 , -5.32183156670204e-01 ,  3.49237702712859e+00 ,  3.74376491377976e+00 , -1.45110993394368e+00 ,  4.47552471132078e+00 ,  3.41735254418937e+00 , -7.65070322521645e-01 ,  5.45860851201285e+00 ,  2.48561592211971e+00 , -2.75200839518506e+00 ,  3.93473792506609e+00 ,  2.73631425357401e+00 , -3.79753915657748e+00 ,  4.58898675042232e+00 ,  2.81090688733797e+00 , -2.70703679486343e+00 ,  2.64312058255035e+00 ,  2.35056268991001e+00 , -3.81520007124380e+00 ,  1.80992449237204e+00 ,  1.99756322640363e+00 , -3.34760852615227e+00 ,  8.91368221115539e-01 ,  7.79124805166928e-01 , -4.26031034996816e+00 ,  1.02599952098258e+00 ,  3.24616744685834e+00 , -5.43899565340654e+00 ,  7.30961009524662e-01 ,  3.34945957410753e+00 , -3.36573818489708e+00 ,  7.21994493966916e-01 ,  4.16188646216874e+00 , -3.66587207559550e+00 ,  6.97286392999179e-02 ,  5.47015820635550e+00 , -2.35295529902296e+00 , -2.91496214171908e-01 ,  6.12506447934450e+00 , -4.49278938704928e+00 ,  9.44706462021771e-01 ,  6.42046061637585e+00 , -5.35573250591647e+00 ,  5.47811919178203e-01 ,  7.18217409536394e+00 , -6.30118284703126e+00 ,  3.60717975726917e+00 ,  6.76547267477656e+00 , -7.03344009382229e+00 ,  4.30021830812776e+00 ,  7.51859397744713e+00 , -6.61477310737558e+00 ,  3.16839347849365e+00 ,  5.55163827381939e+00 , -4.11266297569249e+00 ,  2.25355834928994e+00 ,  6.41310008967249e+00 , -4.81038197243659e+00 ,  3.28462888958214e+00 ,  7.21673698926397e+00 , -4.00828295303965e+00 ,  4.60180466069819e+00 ,  7.27932685734565e+00 ).
+colvars:   Done calculating colvar "fitting_group1"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( 65.3236 , 6.53236 , 13.0647 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( 65.3236 , 6.53236 , 13.0647 ) to colvar "one".
+colvars: Adding total bias energy: 55.5021
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "group1".
+colvars:   Done updating colvar "group1".
+colvars:   Updating colvar "group2".
+colvars:   Done updating colvar "group2".
+colvars:   Updating colvar "fitting_group1".
+colvars:   Done updating colvar "fitting_group1".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( 65.3236 , 6.53236 , 13.0647 )
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( -5.17845 , -0.535884 , -1.44577 )
+colvars:   ( -4.44052 , -0.45952 , -1.23975 )
+colvars:   ( -4.44052 , -0.45952 , -1.23975 )
+colvars:   ( -5.9149 , -0.612094 , -1.65138 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.92526 , 0.205682 , 0.629229 )
+colvars:   ( 0.802614 , 0.278379 , 0.653714 )
+colvars:   ( 0.785579 , 0.2716 , 0.635157 )
+colvars:   ( 0.688312 , 0.278184 , 0.588128 )
+colvars:   ( 0.67615 , 0.209017 , 0.491181 )
+colvars:   ( 0.599889 , 0.357566 , 0.640873 )
+colvars:   ( 0.49038 , 0.371093 , 0.59588 )
+colvars:   ( 0.411977 , 0.471342 , 0.681502 )
+colvars:   ( 0.406404 , 0.324558 , 0.487333 )
+colvars:   ( 0.371045 , 0.280972 , 0.410412 )
+colvars:   ( 0.3758 , 0.330284 , 0.47729 )
+colvars:   ( 0.3025 , 0.285601 , 0.377255 )
+colvars:   ( 0.274139 , 0.315987 , 0.40058 )
+colvars:   ( 0.366423 , 0.1846 , 0.282377 )
+colvars:   ( 0.306325 , 0.139224 , 0.188987 )
+colvars:   ( 0.492139 , 0.147082 , 0.305419 )
+colvars:   ( 0.566438 , 0.0528135 , 0.225232 )
+colvars:   ( 0.698973 , 0.0321143 , 0.274054 )
+colvars:   ( 0.575818 , 0.0193994 , 0.187117 )
+colvars:   ( 0.559699 , -0.0482344 , 0.0899044 )
+colvars:   ( 0.597729 , 0.0688965 , 0.264043 )
+colvars:   ( 0.596771 , 0.051658 , 0.241066 )
+colvars:   ( 0.634657 , 0.118742 , 0.350005 )
+colvars:   ( 0.469554 , 0.0552899 , 0.173077 )
+colvars:   ( 0.462816 , -0.0029768 , 0.0934132 )
+colvars:   ( 0.364943 , 0.122788 , 0.201106 )
+colvars:   ( 0.237444 , 0.130754 , 0.138594 )
+colvars:   ( 0.143528 , 0.219221 , 0.200021 )
+colvars:   ( 0.208173 , 0.0543178 , 0.022411 )
+colvars:   ( 0.157949 , 0.016251 , -0.0558256 )
+colvars:   ( 0.242004 , 0.028477 , 0.00812639 )
+colvars:   ( 0.227251 , -0.0465563 , -0.0979338 )
+colvars:   ( 0.262757 , -0.0492784 , -0.0811809 )
+colvars:   ( 0.304559 , -0.135361 , -0.169292 )
+colvars:   ( 0.259487 , -0.190785 , -0.267168 )
+colvars:   ( 0.42277 , -0.150273 , -0.121126 )
+colvars:   ( 0.502386 , -0.228245 , -0.177071 )
+colvars:   ( 0.636868 , -0.230053 , -0.102556 )
+colvars:   ( 0.454546 , -0.233701 , -0.211514 )
+colvars:   ( 0.460329 , -0.304373 , -0.300162 )
+colvars:   ( 0.405002 , -0.158289 , -0.141712 )
+colvars:   ( 0.350014 , -0.152626 , -0.165775 )
+colvars:   ( 0.333484 , -0.0630974 , -0.0587352 )
+colvars:   ( 0.223642 , -0.162587 , -0.250968 )
+colvars:   ( 0.198967 , -0.206593 , -0.322328 )
+colvars:   ( 0.0164937 , -0.210789 , -0.432086 )
+colvars:   ( -0.0767039 , -0.229883 , -0.510199 )
+colvars:   ( 0.118957 , -0.261601 , -0.439633 )
+colvars:   ( 0.139417 , -0.120727 , -0.244643 )
+colvars:   ( 0.0170817 , -0.12605 , -0.321494 )
+colvars:   ( -0.074339 , -0.0427993 , -0.265429 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( 5.17845 , 0.535884 , 1.44577 )
+colvars:   ( 4.44052 , 0.45952 , 1.23975 )
+colvars:   ( 4.44052 , 0.45952 , 1.23975 )
+colvars:   ( 5.9149 , 0.612094 , 1.65138 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( -0.638885 , -0.0849213 , -0.372115 )
+colvars:   ( -0.575488 , -0.172453 , -0.337212 )
+colvars:   ( -0.520885 , -0.148907 , -0.274664 )
+colvars:   ( -0.537181 , -0.201457 , -0.308278 )
+colvars:   ( -0.527032 , -0.138947 , -0.277564 )
+colvars:   ( -0.513763 , -0.299003 , -0.316798 )
+colvars:   ( -0.482454 , -0.341662 , -0.299373 )
+colvars:   ( -0.461972 , -0.455443 , -0.316171 )
+colvars:   ( -0.416311 , -0.303885 , -0.220569 )
+colvars:   ( -0.412903 , -0.277017 , -0.208325 )
+colvars:   ( -0.362872 , -0.297716 , -0.164896 )
+colvars:   ( -0.299037 , -0.258333 , -0.0878816 )
+colvars:   ( -0.246261 , -0.273984 , -0.0400389 )
+colvars:   ( -0.317738 , -0.14893 , -0.0707336 )
+colvars:   ( -0.285761 , -0.117739 , -0.0283908 )
+colvars:   ( -0.372397 , -0.0882735 , -0.10569 )
+colvars:   ( -0.398608 , 0.0158614 , -0.0978112 )
+colvars:   ( -0.448331 , 0.0661698 , -0.131209 )
+colvars:   ( -0.439973 , 0.0316649 , -0.134148 )
+colvars:   ( -0.428064 , 0.0919631 , -0.102394 )
+colvars:   ( -0.487986 , -0.0258387 , -0.201228 )
+colvars:   ( -0.526162 , -0.027511 , -0.240102 )
+colvars:   ( -0.579925 , -0.09711 , -0.316927 )
+colvars:   ( -0.474168 , -0.0591348 , -0.198289 )
+colvars:   ( -0.482081 , -0.0123747 , -0.19088 )
+colvars:   ( -0.417785 , -0.137765 , -0.167504 )
+colvars:   ( -0.359698 , -0.170737 , -0.120017 )
+colvars:   ( -0.308063 , -0.266227 , -0.0995345 )
+colvars:   ( -0.315253 , -0.0932899 , -0.0499706 )
+colvars:   ( -0.302894 , -0.0734736 , -0.0310569 )
+colvars:   ( -0.291625 , -0.0456078 , -0.0105944 )
+colvars:   ( -0.252993 , 0.0338491 , 0.0542775 )
+colvars:   ( -0.2277 , 0.0619185 , 0.0888848 )
+colvars:   ( -0.298311 , 0.12574 , 0.0389541 )
+colvars:   ( -0.270785 , 0.170168 , 0.0811748 )
+colvars:   ( -0.369836 , 0.155304 , -0.0231416 )
+colvars:   ( -0.420337 , 0.235971 , -0.0473534 )
+colvars:   ( -0.493127 , 0.25963 , -0.112658 )
+colvars:   ( -0.43539 , 0.214905 , -0.0693822 )
+colvars:   ( -0.440108 , 0.279431 , -0.0529318 )
+colvars:   ( -0.442689 , 0.123036 , -0.106873 )
+colvars:   ( -0.453112 , 0.0910253 , -0.127847 )
+colvars:   ( -0.4778 , -0.0080665 , -0.185167 )
+colvars:   ( -0.384853 , 0.0793352 , -0.0631615 )
+colvars:   ( -0.389655 , 0.107255 , -0.0588148 )
+colvars:   ( -0.215552 , 0.114681 , 0.118404 )
+colvars:   ( -0.164951 , 0.116862 , 0.169918 )
+colvars:   ( -0.240343 , 0.191304 , 0.118675 )
+colvars:   ( -0.319297 , 0.0363442 , -0.0114655 )
+colvars:   ( -0.25082 , 0.0221642 , 0.0526219 )
+colvars:   ( -0.195185 , -0.0657943 , 0.0795931 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 34.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: colvarmodule::end_of_step(), step = 34.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "group1".
+colvars:   End of step for colvar "group2".
+colvars:   End of step for colvar "fitting_group1".
+colvars: ----------------------------------------------------------------------
+colvars: Step 34, atoms_new_colvar_forces = { ( -4.89207790183618e+00 , -4.15122393422152e-01 , -1.18865944944393e+00 ), ( -4.21339656599004e+00 , -3.53593925479209e-01 , -9.23247799910002e-01 ), ( -4.28939089016549e+00 , -3.82793309350308e-01 , -9.59901188084321e-01 ), ( -5.76578470637730e+00 , -5.42023922197129e-01 , -1.43776721768089e+00 ), (  2.64693961548336e-01 ,  1.22693563549609e-01 ,  3.60493344381193e-01 ), (  5.26457783516552e+00 ,  5.94447048429273e-01 ,  1.76984911150636e+00 ), (  4.44844802111224e+00 ,  4.88951823046885e-01 ,  1.53625774796560e+00 ), ( -4.99955465911185e-02 ,  1.58996003715131e-02 ,  3.65331568545859e-01 ), (  4.43061438957446e+00 ,  4.80193617553499e-01 ,  1.50651464907953e+00 ), (  5.87304597055867e+00 ,  6.16049737988205e-01 ,  1.85347026095904e+00 ), (  1.29283499682310e-02 ,  3.25684264792283e-02 ,  3.12394236530586e-01 ), (  3.46282923948704e-03 ,  2.72676561698180e-02 ,  2.89373192147298e-01 ), (  2.78783281890533e-02 ,  4.20032047720394e-02 ,  3.60541438087145e-01 ), (  4.86851167124881e-02 ,  3.56695428925346e-02 ,  2.11643038440695e-01 ), (  2.05645813430333e-02 ,  2.14855039556672e-02 ,  1.60596234655948e-01 ), (  1.19742571689663e-01 ,  5.88082390684821e-02 ,  1.99729197953058e-01 ), (  1.67829283865154e-01 ,  6.86749286807425e-02 ,  1.27420450066263e-01 ), (  2.50642695719310e-01 ,  9.82841416736648e-02 ,  1.42845702609494e-01 ), (  1.35844833766718e-01 ,  5.10642887969307e-02 ,  5.29691138827324e-02 ), (  1.31635563968384e-01 ,  4.37287221381917e-02 , -1.24895896717630e-02 ), (  1.09743220442345e-01 ,  4.30577943864882e-02 ,  6.28147116457306e-02 ), (  7.06095024240929e-02 ,  2.41470395377948e-02 ,  9.64154857561572e-04 ), (  5.47317076653039e-02 ,  2.16318689297221e-02 ,  3.30783409709317e-02 ), ( -4.61339196130928e-03 , -3.84495031494735e-03 , -2.52122009401218e-02 ), ( -1.92651819617661e-02 , -1.53514658164406e-02 , -9.74668415745923e-02 ), ( -5.28422936009517e-02 , -1.49766796886275e-02 ,  3.36017509450781e-02 ), ( -1.22254091212308e-01 , -3.99831713070345e-02 ,  1.85773137146949e-02 ), ( -1.64534546870824e-01 , -4.70058861347695e-02 ,  1.00486451106187e-01 ), ( -1.07080634123299e-01 , -3.89721870900899e-02 , -2.75596095017998e-02 ), ( -1.44945385628667e-01 , -5.72226697247052e-02 , -8.68825241028128e-02 ), ( -4.96210210320117e-02 , -1.71308080191692e-02 , -2.46797329567554e-03 ), ( -2.57417833491587e-02 , -1.27072104130814e-02 , -4.36563096528796e-02 ), (  3.50569488762591e-02 ,  1.26401492722969e-02 ,  7.70393273253328e-03 ), (  6.24768816248500e-03 , -9.62139053241703e-03 , -1.30337943322201e-01 ), ( -1.12985180071072e-02 , -2.06177355430267e-02 , -1.85993589056636e-01 ), (  5.29348141254694e-02 ,  5.03138439773476e-03 , -1.44267875163925e-01 ), (  8.20488240947292e-02 ,  7.72564961274524e-03 , -2.24424383109399e-01 ), (  1.43741200481599e-01 ,  2.95776404414769e-02 , -2.15213605094362e-01 ), (  1.91560122699135e-02 , -1.87960611889979e-02 , -2.80895918416516e-01 ), (  2.02208567094964e-02 , -2.49419990716658e-02 , -3.53093435084104e-01 ), ( -3.76869002135258e-02 , -3.52523426763374e-02 , -2.48585256624855e-01 ), ( -1.03097299401374e-01 , -6.16010311536067e-02 , -2.93621852395483e-01 ), ( -1.44315955892824e-01 , -7.11639239898008e-02 , -2.43902469408960e-01 ), ( -1.61211568058450e-01 , -8.32521849218474e-02 , -3.14129047786798e-01 ), ( -1.90688403130903e-01 , -9.93378441717621e-02 , -3.81142834348199e-01 ), ( -1.99058749744944e-01 , -9.61082746547262e-02 , -3.13682024238514e-01 ), ( -2.41655340583087e-01 , -1.13020999449668e-01 , -3.40281173242029e-01 ), ( -1.21386618258863e-01 , -7.02975300165448e-02 , -3.20958120944753e-01 ), ( -1.79879455960514e-01 , -8.43825397273040e-02 , -2.56108328278949e-01 ), ( -2.33738308587350e-01 , -1.03885528953455e-01 , -2.68871577117677e-01 ), ( -2.69524049133083e-01 , -1.08593607135721e-01 , -1.85835805291378e-01 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 34, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 34, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: getnumatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: Executing script function "cv_getnumatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: getnumactiveatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: Executing script function "cv_getnumactiveatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: getnumactiveatomgroups
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: Executing script function "cv_getnumactiveatomgroups"
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 35
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 35, atoms_ids[size = 51] = { 0, 3, 9, 10, 5, 11, 13, 15, 19, 20, 21, 23, 25, 29, 30, 31, 33, 35, 39, 40, 41, 43, 45, 49, 50, 51, 53, 55, 59, 60, 61, 63, 65, 69, 70, 71, 73, 75, 79, 80, 81, 83, 85, 89, 90, 91, 92, 93, 96, 98, 100 }
+colvars: Step 35, atoms_refcount[size = 51] = { 5, 5, 5, 5, 3, 5, 5, 3, 5, 5, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3 }
+colvars: Step 35, atoms_masses[size = 51] = { 14.007, 12.011, 12.011, 15.999, 12.011, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011, 12.011 }
+colvars: Step 35, atoms_charges[size = 51] = { -0.62, -0.1, 0.51, -0.51, -0.27, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, 0.07, -0.27 }
+colvars: Step 35, atoms_positions[size = 51] = { (  8.18269220341527e+00 ,  4.30734997067870e-02 , -7.04333862529214e-01 ), (  6.81476061808635e+00 , -6.18680042644568e-01 , -5.14273526959778e-01 ), (  6.06707062277475e+00 , -3.31077644962110e-01 ,  8.16073584119568e-01 ), (  4.89061357933961e+00 , -1.53433980457300e-01 ,  7.64716481026893e-01 ), (  6.99557007941534e+00 , -2.08949019947414e+00 , -8.34982348421562e-01 ), (  6.78879241700704e+00 , -3.10940758589153e-01 ,  1.96199902827316e+00 ), (  6.08153568481550e+00 , -2.38215373575986e-01 ,  3.23631741569087e+00 ), (  7.15684013418872e+00 , -3.54390863773740e-01 ,  4.41439619442458e+00 ), (  5.30718500289043e+00 ,  1.06492678201416e+00 ,  3.36293473937713e+00 ), (  4.19752524266610e+00 ,  1.00318233369175e+00 ,  3.83589391843376e+00 ), (  5.85765441330763e+00 ,  2.25357632863418e+00 ,  2.96135309177717e+00 ), (  5.12892956232295e+00 ,  3.52475977030786e+00 ,  2.86058621031244e+00 ), (  6.27581259529792e+00 ,  4.44068649408999e+00 ,  2.28442867565879e+00 ), (  3.86003778030757e+00 ,  3.62365514967571e+00 ,  2.00838763634469e+00 ), (  2.84340461899748e+00 ,  4.15942819785390e+00 ,  2.41554148010378e+00 ), (  3.90011501266677e+00 ,  3.15331106552999e+00 ,  7.73473736426513e-01 ), (  2.76266377314302e+00 ,  3.12093202274932e+00 , -7.17337222929322e-02 ), (  3.14084718885558e+00 ,  2.65670750570764e+00 , -1.52930446548570e+00 ), (  1.59827200508141e+00 ,  2.26078244998539e+00 ,  4.39327007224038e-01 ), (  4.28855127489450e-01 ,  2.61395650836417e+00 ,  4.31340874109629e-01 ), (  2.03103823246046e+00 ,  1.11283247621894e+00 ,  1.04595998456927e+00 ), (  1.28500694013577e+00 ,  1.62305442570039e-01 ,  1.66404889101030e+00 ), (  2.09593707495244e+00 , -1.09369235287619e+00 ,  2.03492022443080e+00 ), (  5.71701501672222e-01 ,  6.19146366947443e-01 ,  2.93626404368821e+00 ), ( -6.03471256680418e-01 ,  3.58340641749683e-01 ,  3.20436015880103e+00 ), (  1.28814514769357e+00 ,  1.42513706084500e+00 ,  3.78036167098267e+00 ), (  9.08243457151620e-01 ,  1.98320481057185e+00 ,  5.05045130621804e+00 ), (  2.04602747974294e+00 ,  2.77475796806591e+00 ,  5.72598118253736e+00 ), ( -3.59074828003976e-01 ,  2.89145859638115e+00 ,  4.92545793713795e+00 ), ( -1.11814862986205e+00 ,  3.07115079927318e+00 ,  5.89556865291653e+00 ), ( -5.27177213900735e-01 ,  3.48610820723234e+00 ,  3.73491500917195e+00 ), ( -1.45042715435018e+00 ,  4.47572552119355e+00 ,  3.41604513508138e+00 ), ( -7.70276122056878e-01 ,  5.46520805609154e+00 ,  2.48692710701402e+00 ), ( -2.75335044085151e+00 ,  3.93091767583567e+00 ,  2.72726254319426e+00 ), ( -3.79541596068014e+00 ,  4.59448204069508e+00 ,  2.80944426413156e+00 ), ( -2.70992237328715e+00 ,  2.64703925881070e+00 ,  2.34896722069397e+00 ), ( -3.81849439416217e+00 ,  1.80287939976997e+00 ,  1.99434655132483e+00 ), ( -3.34481882479411e+00 ,  8.96831071549861e-01 ,  7.72648337869764e-01 ), ( -4.26520399062543e+00 ,  1.02303275116830e+00 ,  3.24402621763846e+00 ), ( -5.43069766365938e+00 ,  7.25474343111396e-01 ,  3.35268627716778e+00 ), ( -3.36294899981467e+00 ,  7.18002344988279e-01 ,  4.16401048308498e+00 ), ( -3.66518114880938e+00 ,  6.62673025110593e-02 ,  5.46353759127663e+00 ), ( -2.34513938023854e+00 , -2.84218864339135e-01 ,  6.12603983596036e+00 ), ( -4.49291987378211e+00 ,  9.53913863017457e-01 ,  6.42042535520696e+00 ), ( -5.35534261947300e+00 ,  5.40785600506347e-01 ,  7.17774433235047e+00 ), ( -6.29576538853292e+00 ,  3.60348415987392e+00 ,  6.77192099230956e+00 ), ( -7.04018281524354e+00 ,  4.29966523735166e+00 ,  7.51840899176246e+00 ), ( -6.61161190256765e+00 ,  3.17067013371524e+00 ,  5.55527971765492e+00 ), ( -4.11611022697671e+00 ,  2.25256146811143e+00 ,  6.41707374462336e+00 ), ( -4.80719704397028e+00 ,  3.28162916048152e+00 ,  7.20738265589035e+00 ), ( -4.00765081229166e+00 ,  4.61319375564242e+00 ,  7.28057771414888e+00 ) }
+colvars: Step 35, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 35, atom_groups_ids[size = 0] = 
+colvars: Step 35, atom_groups_refcount[size = 0] = 
+colvars: Step 35, atom_groups_masses[size = 0] = 
+colvars: Step 35, atom_groups_charges[size = 0] = 
+colvars: Step 35, atom_groups_coms[size = 0] = 
+colvars: Step 35, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 35, volmaps_ids[size = 0] = 
+colvars: Step 35, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 35
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   [1/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = group1, cvc = 0
+colvars:   [2/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = group2, cvc = 0
+colvars:   [3/4]: calc_colvars_items_smp(), first = 3, last = 3, cv = fitting_group1, cvc = 0
+colvars:   Calculating colvar "fitting_group1", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar "group2", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar "group1", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:     Colvar component no. 1 within colvar "group2" has value (  6.78879241700704e+00 , -3.10940758589153e-01 ,  1.96199902827316e+00 ,  6.08153568481550e+00 , -2.38215373575986e-01 ,  3.23631741569087e+00 ,  5.30718500289043e+00 ,  1.06492678201416e+00 ,  3.36293473937713e+00 ,  4.19752524266610e+00 ,  1.00318233369175e+00 ,  3.83589391843376e+00 ).
+colvars:   Calculating gradients of colvar "group2".
+colvars:     Done calculating gradients of colvar "group2".
+colvars:   Done calculating colvar "group2".
+colvars:     Colvar component no. 1 within colvar "group1" has value (  8.18269220341527e+00 ,  4.30734997067870e-02 , -7.04333862529214e-01 ,  6.81476061808635e+00 , -6.18680042644568e-01 , -5.14273526959778e-01 ,  6.06707062277475e+00 , -3.31077644962110e-01 ,  8.16073584119568e-01 ,  4.89061357933961e+00 , -1.53433980457300e-01 ,  7.64716481026893e-01 ).
+colvars:     Colvar component no. 1 within colvar "one" has value ( -2.85214732151540e-01 , -1.72436288368453e-02 ,  9.58308517038361e-01 ).
+colvars:   Calculating gradients of colvar "one".
+colvars:   Calculating gradients of colvar "group1".
+colvars:     Done calculating gradients of colvar "group1".
+colvars:     Calculating fit gradients.
+colvars:   Done calculating colvar "group1".
+colvars:     Colvar component no. 1 within colvar "fitting_group1" has value (  8.18269220341527e+00 ,  4.30734997067870e-02 , -7.04333862529214e-01 ,  6.81476061808635e+00 , -6.18680042644568e-01 , -5.14273526959778e-01 ,  6.99557007941534e+00 , -2.08949019947414e+00 , -8.34982348421562e-01 ,  6.06707062277475e+00 , -3.31077644962110e-01 ,  8.16073584119568e-01 ,  4.89061357933961e+00 , -1.53433980457300e-01 ,  7.64716481026893e-01 ,  6.78879241700704e+00 , -3.10940758589153e-01 ,  1.96199902827316e+00 ,  6.08153568481550e+00 , -2.38215373575986e-01 ,  3.23631741569087e+00 ,  7.15684013418872e+00 , -3.54390863773740e-01 ,  4.41439619442458e+00 ,  5.30718500289043e+00 ,  1.06492678201416e+00 ,  3.36293473937713e+00 ,  4.19752524266610e+00 ,  1.00318233369175e+00 ,  3.83589391843376e+00 ,  5.85765441330763e+00 ,  2.25357632863418e+00 ,  2.96135309177717e+00 ,  5.12892956232295e+00 ,  3.52475977030786e+00 ,  2.86058621031244e+00 ,  6.27581259529792e+00 ,  4.44068649408999e+00 ,  2.28442867565879e+00 ,  3.86003778030757e+00 ,  3.62365514967571e+00 ,  2.00838763634469e+00 ,  2.84340461899748e+00 ,  4.15942819785390e+00 ,  2.41554148010378e+00 ,  3.90011501266677e+00 ,  3.15331106552999e+00 ,  7.73473736426513e-01 ,  2.76266377314302e+00 ,  3.12093202274932e+00 , -7.17337222929322e-02 ,  3.14084718885558e+00 ,  2.65670750570764e+00 , -1.52930446548570e+00 ,  1.59827200508141e+00 ,  2.26078244998539e+00 ,  4.39327007224038e-01 ,  4.28855127489450e-01 ,  2.61395650836417e+00 ,  4.31340874109629e-01 ,  2.03103823246046e+00 ,  1.11283247621894e+00 ,  1.04595998456927e+00 ,  1.28500694013577e+00 ,  1.62305442570039e-01 ,  1.66404889101030e+00 ,  2.09593707495244e+00 , -1.09369235287619e+00 ,  2.03492022443080e+00 ,  5.71701501672222e-01 ,  6.19146366947443e-01 ,  2.93626404368821e+00 , -6.03471256680418e-01 ,  3.58340641749683e-01 ,  3.20436015880103e+00 ,  1.28814514769357e+00 ,  1.42513706084500e+00 ,  3.78036167098267e+00 ,  9.08243457151620e-01 ,  1.98320481057185e+00 ,  5.05045130621804e+00 ,  2.04602747974294e+00 ,  2.77475796806591e+00 ,  5.72598118253736e+00 , -3.59074828003976e-01 ,  2.89145859638115e+00 ,  4.92545793713795e+00 , -1.11814862986205e+00 ,  3.07115079927318e+00 ,  5.89556865291653e+00 , -5.27177213900735e-01 ,  3.48610820723234e+00 ,  3.73491500917195e+00 , -1.45042715435018e+00 ,  4.47572552119355e+00 ,  3.41604513508138e+00 , -7.70276122056878e-01 ,  5.46520805609154e+00 ,  2.48692710701402e+00 , -2.75335044085151e+00 ,  3.93091767583567e+00 ,  2.72726254319426e+00 , -3.79541596068014e+00 ,  4.59448204069508e+00 ,  2.80944426413156e+00 , -2.70992237328715e+00 ,  2.64703925881070e+00 ,  2.34896722069397e+00 , -3.81849439416217e+00 ,  1.80287939976997e+00 ,  1.99434655132483e+00 , -3.34481882479411e+00 ,  8.96831071549861e-01 ,  7.72648337869764e-01 , -4.26520399062543e+00 ,  1.02303275116830e+00 ,  3.24402621763846e+00 , -5.43069766365938e+00 ,  7.25474343111396e-01 ,  3.35268627716778e+00 , -3.36294899981467e+00 ,  7.18002344988279e-01 ,  4.16401048308498e+00 , -3.66518114880938e+00 ,  6.62673025110593e-02 ,  5.46353759127663e+00 , -2.34513938023854e+00 , -2.84218864339135e-01 ,  6.12603983596036e+00 , -4.49291987378211e+00 ,  9.53913863017457e-01 ,  6.42042535520696e+00 , -5.35534261947300e+00 ,  5.40785600506347e-01 ,  7.17774433235047e+00 , -6.29576538853292e+00 ,  3.60348415987392e+00 ,  6.77192099230956e+00 , -7.04018281524354e+00 ,  4.29966523735166e+00 ,  7.51840899176246e+00 , -6.61161190256765e+00 ,  3.17067013371524e+00 ,  5.55527971765492e+00 , -4.11611022697671e+00 ,  2.25256146811143e+00 ,  6.41707374462336e+00 , -4.80719704397028e+00 ,  3.28162916048152e+00 ,  7.20738265589035e+00 , -4.00765081229166e+00 ,  4.61319375564242e+00 ,  7.28057771414888e+00 ).
+colvars:   Calculating gradients of colvar "fitting_group1".
+colvars:     Done calculating gradients of colvar "fitting_group1".
+colvars:   Done calculating colvar "fitting_group1".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Calculating fit gradients.
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value ( -2.85214732151540e-01 , -1.72436288368453e-02 ,  9.58308517038361e-01 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "group1"'s properties.
+colvars:   Colvar "group1" has value (  8.18269220341527e+00 ,  4.30734997067870e-02 , -7.04333862529214e-01 ,  6.81476061808635e+00 , -6.18680042644568e-01 , -5.14273526959778e-01 ,  6.06707062277475e+00 , -3.31077644962110e-01 ,  8.16073584119568e-01 ,  4.89061357933961e+00 , -1.53433980457300e-01 ,  7.64716481026893e-01 ).
+colvars:   Done calculating colvar "group1"'s properties.
+colvars:   Calculating colvar "group2"'s properties.
+colvars:   Colvar "group2" has value (  6.78879241700704e+00 , -3.10940758589153e-01 ,  1.96199902827316e+00 ,  6.08153568481550e+00 , -2.38215373575986e-01 ,  3.23631741569087e+00 ,  5.30718500289043e+00 ,  1.06492678201416e+00 ,  3.36293473937713e+00 ,  4.19752524266610e+00 ,  1.00318233369175e+00 ,  3.83589391843376e+00 ).
+colvars:   Done calculating colvar "group2"'s properties.
+colvars:   Calculating colvar "fitting_group1"'s properties.
+colvars:   Colvar "fitting_group1" has value (  8.18269220341527e+00 ,  4.30734997067870e-02 , -7.04333862529214e-01 ,  6.81476061808635e+00 , -6.18680042644568e-01 , -5.14273526959778e-01 ,  6.99557007941534e+00 , -2.08949019947414e+00 , -8.34982348421562e-01 ,  6.06707062277475e+00 , -3.31077644962110e-01 ,  8.16073584119568e-01 ,  4.89061357933961e+00 , -1.53433980457300e-01 ,  7.64716481026893e-01 ,  6.78879241700704e+00 , -3.10940758589153e-01 ,  1.96199902827316e+00 ,  6.08153568481550e+00 , -2.38215373575986e-01 ,  3.23631741569087e+00 ,  7.15684013418872e+00 , -3.54390863773740e-01 ,  4.41439619442458e+00 ,  5.30718500289043e+00 ,  1.06492678201416e+00 ,  3.36293473937713e+00 ,  4.19752524266610e+00 ,  1.00318233369175e+00 ,  3.83589391843376e+00 ,  5.85765441330763e+00 ,  2.25357632863418e+00 ,  2.96135309177717e+00 ,  5.12892956232295e+00 ,  3.52475977030786e+00 ,  2.86058621031244e+00 ,  6.27581259529792e+00 ,  4.44068649408999e+00 ,  2.28442867565879e+00 ,  3.86003778030757e+00 ,  3.62365514967571e+00 ,  2.00838763634469e+00 ,  2.84340461899748e+00 ,  4.15942819785390e+00 ,  2.41554148010378e+00 ,  3.90011501266677e+00 ,  3.15331106552999e+00 ,  7.73473736426513e-01 ,  2.76266377314302e+00 ,  3.12093202274932e+00 , -7.17337222929322e-02 ,  3.14084718885558e+00 ,  2.65670750570764e+00 , -1.52930446548570e+00 ,  1.59827200508141e+00 ,  2.26078244998539e+00 ,  4.39327007224038e-01 ,  4.28855127489450e-01 ,  2.61395650836417e+00 ,  4.31340874109629e-01 ,  2.03103823246046e+00 ,  1.11283247621894e+00 ,  1.04595998456927e+00 ,  1.28500694013577e+00 ,  1.62305442570039e-01 ,  1.66404889101030e+00 ,  2.09593707495244e+00 , -1.09369235287619e+00 ,  2.03492022443080e+00 ,  5.71701501672222e-01 ,  6.19146366947443e-01 ,  2.93626404368821e+00 , -6.03471256680418e-01 ,  3.58340641749683e-01 ,  3.20436015880103e+00 ,  1.28814514769357e+00 ,  1.42513706084500e+00 ,  3.78036167098267e+00 ,  9.08243457151620e-01 ,  1.98320481057185e+00 ,  5.05045130621804e+00 ,  2.04602747974294e+00 ,  2.77475796806591e+00 ,  5.72598118253736e+00 , -3.59074828003976e-01 ,  2.89145859638115e+00 ,  4.92545793713795e+00 , -1.11814862986205e+00 ,  3.07115079927318e+00 ,  5.89556865291653e+00 , -5.27177213900735e-01 ,  3.48610820723234e+00 ,  3.73491500917195e+00 , -1.45042715435018e+00 ,  4.47572552119355e+00 ,  3.41604513508138e+00 , -7.70276122056878e-01 ,  5.46520805609154e+00 ,  2.48692710701402e+00 , -2.75335044085151e+00 ,  3.93091767583567e+00 ,  2.72726254319426e+00 , -3.79541596068014e+00 ,  4.59448204069508e+00 ,  2.80944426413156e+00 , -2.70992237328715e+00 ,  2.64703925881070e+00 ,  2.34896722069397e+00 , -3.81849439416217e+00 ,  1.80287939976997e+00 ,  1.99434655132483e+00 , -3.34481882479411e+00 ,  8.96831071549861e-01 ,  7.72648337869764e-01 , -4.26520399062543e+00 ,  1.02303275116830e+00 ,  3.24402621763846e+00 , -5.43069766365938e+00 ,  7.25474343111396e-01 ,  3.35268627716778e+00 , -3.36294899981467e+00 ,  7.18002344988279e-01 ,  4.16401048308498e+00 , -3.66518114880938e+00 ,  6.62673025110593e-02 ,  5.46353759127663e+00 , -2.34513938023854e+00 , -2.84218864339135e-01 ,  6.12603983596036e+00 , -4.49291987378211e+00 ,  9.53913863017457e-01 ,  6.42042535520696e+00 , -5.35534261947300e+00 ,  5.40785600506347e-01 ,  7.17774433235047e+00 , -6.29576538853292e+00 ,  3.60348415987392e+00 ,  6.77192099230956e+00 , -7.04018281524354e+00 ,  4.29966523735166e+00 ,  7.51840899176246e+00 , -6.61161190256765e+00 ,  3.17067013371524e+00 ,  5.55527971765492e+00 , -4.11611022697671e+00 ,  2.25256146811143e+00 ,  6.41707374462336e+00 , -4.80719704397028e+00 ,  3.28162916048152e+00 ,  7.20738265589035e+00 , -4.00765081229166e+00 ,  4.61319375564242e+00 ,  7.28057771414888e+00 ).
+colvars:   Done calculating colvar "fitting_group1"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( 65.2351 , 6.52351 , 13.047 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( 65.2351 , 6.52351 , 13.047 ) to colvar "one".
+colvars: Adding total bias energy: 55.3721
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "group1".
+colvars:   Done updating colvar "group1".
+colvars:   Updating colvar "group2".
+colvars:   Done updating colvar "group2".
+colvars:   Updating colvar "fitting_group1".
+colvars:   Done updating colvar "fitting_group1".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( 65.2351 , 6.52351 , 13.047 )
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( -5.17368 , -0.53241 , -1.43468 )
+colvars:   ( -4.43643 , -0.456542 , -1.23024 )
+colvars:   ( -4.43643 , -0.456542 , -1.23024 )
+colvars:   ( -5.90945 , -0.608127 , -1.63872 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.92296 , 0.205459 , 0.626253 )
+colvars:   ( 0.800734 , 0.277868 , 0.650672 )
+colvars:   ( 0.783694 , 0.271182 , 0.63227 )
+colvars:   ( 0.686863 , 0.277543 , 0.585337 )
+colvars:   ( 0.674749 , 0.208556 , 0.488783 )
+colvars:   ( 0.598771 , 0.356603 , 0.637858 )
+colvars:   ( 0.48968 , 0.369959 , 0.593026 )
+colvars:   ( 0.411566 , 0.469844 , 0.678296 )
+colvars:   ( 0.405973 , 0.323526 , 0.484968 )
+colvars:   ( 0.370767 , 0.279998 , 0.408334 )
+colvars:   ( 0.375422 , 0.329285 , 0.475037 )
+colvars:   ( 0.302348 , 0.284713 , 0.37546 )
+colvars:   ( 0.274028 , 0.315071 , 0.398765 )
+colvars:   ( 0.366041 , 0.184056 , 0.280965 )
+colvars:   ( 0.30616 , 0.138755 , 0.187961 )
+colvars:   ( 0.491308 , 0.146756 , 0.303902 )
+colvars:   ( 0.565342 , 0.052818 , 0.224034 )
+colvars:   ( 0.697388 , 0.0323139 , 0.272663 )
+colvars:   ( 0.574747 , 0.0194281 , 0.186006 )
+colvars:   ( 0.558689 , -0.048033 , 0.089187 )
+colvars:   ( 0.596626 , 0.0687406 , 0.262559 )
+colvars:   ( 0.59573 , 0.0514715 , 0.239607 )
+colvars:   ( 0.633521 , 0.118342 , 0.348048 )
+colvars:   ( 0.468978 , 0.0549671 , 0.171895 )
+colvars:   ( 0.462289 , -0.00317348 , 0.0925278 )
+colvars:   ( 0.36472 , 0.12221 , 0.199843 )
+colvars:   ( 0.237679 , 0.130039 , 0.137597 )
+colvars:   ( 0.144076 , 0.218206 , 0.198809 )
+colvars:   ( 0.20848 , 0.0538389 , 0.0219299 )
+colvars:   ( 0.158458 , 0.0158065 , -0.0560085 )
+colvars:   ( 0.242138 , 0.0281728 , 0.00776365 )
+colvars:   ( 0.227403 , -0.0466139 , -0.0978208 )
+colvars:   ( 0.262722 , -0.049216 , -0.0810681 )
+colvars:   ( 0.30446 , -0.135134 , -0.168925 )
+colvars:   ( 0.259549 , -0.19044 , -0.266397 )
+colvars:   ( 0.422274 , -0.149934 , -0.120997 )
+colvars:   ( 0.501635 , -0.227657 , -0.176757 )
+colvars:   ( 0.63565 , -0.229361 , -0.102575 )
+colvars:   ( 0.454022 , -0.233213 , -0.21112 )
+colvars:   ( 0.459797 , -0.303698 , -0.299422 )
+colvars:   ( 0.404687 , -0.158103 , -0.141638 )
+colvars:   ( 0.349947 , -0.152574 , -0.165658 )
+colvars:   ( 0.333509 , -0.063359 , -0.0590944 )
+colvars:   ( 0.224016 , -0.162602 , -0.250478 )
+colvars:   ( 0.199459 , -0.206546 , -0.32158 )
+colvars:   ( 0.0175125 , -0.210718 , -0.430723 )
+colvars:   ( -0.0753586 , -0.22983 , -0.5085 )
+colvars:   ( 0.119583 , -0.261262 , -0.438217 )
+colvars:   ( 0.140049 , -0.120875 , -0.24412 )
+colvars:   ( 0.0181361 , -0.12627 , -0.320627 )
+colvars:   ( -0.0729883 , -0.0432945 , -0.264747 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( 5.17368 , 0.53241 , 1.43468 )
+colvars:   ( 4.43643 , 0.456542 , 1.23024 )
+colvars:   ( 4.43643 , 0.456542 , 1.23024 )
+colvars:   ( 5.90945 , 0.608127 , 1.63872 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( -0.637012 , -0.0847962 , -0.36949 )
+colvars:   ( -0.573946 , -0.172151 , -0.334485 )
+colvars:   ( -0.51926 , -0.148666 , -0.272008 )
+colvars:   ( -0.536004 , -0.201058 , -0.30577 )
+colvars:   ( -0.525875 , -0.138641 , -0.2754 )
+colvars:   ( -0.512888 , -0.298408 , -0.314088 )
+colvars:   ( -0.481943 , -0.340946 , -0.296807 )
+colvars:   ( -0.46173 , -0.454512 , -0.313288 )
+colvars:   ( -0.415963 , -0.303213 , -0.218383 )
+colvars:   ( -0.41269 , -0.276364 , -0.206408 )
+colvars:   ( -0.362501 , -0.297068 , -0.162747 )
+colvars:   ( -0.29879 , -0.257738 , -0.0860838 )
+colvars:   ( -0.245984 , -0.273381 , -0.0381594 )
+colvars:   ( -0.317277 , -0.148534 , -0.0692831 )
+colvars:   ( -0.285459 , -0.11737 , -0.0272661 )
+colvars:   ( -0.371569 , -0.0880211 , -0.104173 )
+colvars:   ( -0.397545 , 0.0159205 , -0.0965907 )
+colvars:   ( -0.446858 , 0.0660931 , -0.129832 )
+colvars:   ( -0.438986 , 0.0317213 , -0.13306 )
+colvars:   ( -0.427108 , 0.0919305 , -0.101651 )
+colvars:   ( -0.487042 , -0.0256772 , -0.199864 )
+colvars:   ( -0.525328 , -0.0273204 , -0.238815 )
+colvars:   ( -0.579086 , -0.0968031 , -0.315252 )
+colvars:   ( -0.473715 , -0.0588422 , -0.197227 )
+colvars:   ( -0.481678 , -0.0121435 , -0.1901 )
+colvars:   ( -0.417609 , -0.137317 , -0.16633 )
+colvars:   ( -0.359886 , -0.170189 , -0.11905 )
+colvars:   ( -0.308497 , -0.265502 , -0.0983378 )
+colvars:   ( -0.315438 , -0.0928701 , -0.0494177 )
+colvars:   ( -0.303251 , -0.0730574 , -0.0307751 )
+colvars:   ( -0.291603 , -0.0453005 , -0.0101015 )
+colvars:   ( -0.252923 , 0.034019 , 0.0543903 )
+colvars:   ( -0.227413 , 0.0620037 , 0.0890476 )
+colvars:   ( -0.298047 , 0.125746 , 0.0388042 )
+colvars:   ( -0.270629 , 0.170119 , 0.080681 )
+colvars:   ( -0.369282 , 0.155231 , -0.0231324 )
+colvars:   ( -0.419594 , 0.235753 , -0.0475517 )
+colvars:   ( -0.492031 , 0.259332 , -0.112606 )
+colvars:   ( -0.434887 , 0.214763 , -0.0696926 )
+colvars:   ( -0.439593 , 0.279189 , -0.0535585 )
+colvars:   ( -0.442412 , 0.123074 , -0.106925 )
+colvars:   ( -0.453091 , 0.0911576 , -0.127973 )
+colvars:   ( -0.477918 , -0.0077544 , -0.184906 )
+colvars:   ( -0.385164 , 0.0795275 , -0.0635765 )
+colvars:   ( -0.390081 , 0.107425 , -0.059479 )
+colvars:   ( -0.216246 , 0.114849 , 0.11736 )
+colvars:   ( -0.165889 , 0.117058 , 0.168607 )
+colvars:   ( -0.240682 , 0.1913 , 0.117589 )
+colvars:   ( -0.319774 , 0.0366167 , -0.0118509 )
+colvars:   ( -0.251611 , 0.0224974 , 0.0519764 )
+colvars:   ( -0.1962 , -0.0653004 , 0.0791571 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 35.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: colvarmodule::end_of_step(), step = 35.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "group1".
+colvars:   End of step for colvar "group2".
+colvars:   End of step for colvar "fitting_group1".
+colvars: ----------------------------------------------------------------------
+colvars: Step 35, atoms_new_colvar_forces = { ( -4.88773041589092e+00 , -4.11747518843095e-01 , -1.17792165613234e+00 ), ( -4.20964083320243e+00 , -3.50825276103993e-01 , -9.14054824244604e-01 ), ( -4.28556963406229e+00 , -3.80056019703401e-01 , -9.50673798522474e-01 ), ( -5.76057780104335e+00 , -5.38211345555065e-01 , -1.42533419000840e+00 ), (  2.64433777671576e-01 ,  1.22516386488947e-01 ,  3.60262875102062e-01 ), (  5.25956196086280e+00 ,  5.90605514472119e-01 ,  1.75845374595699e+00 ), (  4.44416553275086e+00 ,  4.85554943208970e-01 ,  1.52646018403272e+00 ), ( -5.01645356454149e-02 ,  1.53312307515041e-02 ,  3.65007285136006e-01 ), (  4.42643918786033e+00 ,  4.76853917049569e-01 ,  1.49682605555635e+00 ), (  5.86752780851986e+00 ,  6.11760618797509e-01 ,  1.84064345203498e+00 ), (  1.29212468468592e-02 ,  3.22170935596684e-02 ,  3.12289968770812e-01 ), (  3.55830990268030e-03 ,  2.69748988590546e-02 ,  2.89375769967817e-01 ), (  2.80436349964942e-02 ,  4.16903335922004e-02 ,  3.60605826785305e-01 ), (  4.87643819756062e-02 ,  3.55218396178170e-02 ,  2.11681724122980e-01 ), (  2.07018237491816e-02 ,  2.13846809025174e-02 ,  1.60694638770488e-01 ), (  1.19739051482598e-01 ,  5.87346125919219e-02 ,  1.99729209947583e-01 ), (  1.67797025916064e-01 ,  6.87384570544897e-02 ,  1.27443658948740e-01 ), (  2.50530742622340e-01 ,  9.84069560231624e-02 ,  1.42831156975679e-01 ), (  1.35760965628326e-01 ,  5.11494379433253e-02 ,  5.29457483579534e-02 ), (  1.31580943542922e-01 ,  4.38974800073435e-02 , -1.24636561763200e-02 ), (  1.09583519653664e-01 ,  4.30633374482006e-02 ,  6.26952779110617e-02 ), (  7.04010630709179e-02 ,  2.41510393194242e-02 ,  7.92648254228812e-04 ), (  5.44348328275769e-02 ,  2.15385449770796e-02 ,  3.27964633753685e-02 ), ( -4.73686647494842e-03 , -3.87511753734138e-03 , -2.53325043703360e-02 ), ( -1.93889253197023e-02 , -1.53169493665381e-02 , -9.75718457958037e-02 ), ( -5.28881246319936e-02 , -1.51072241077729e-02 ,  3.35126051890826e-02 ), ( -1.22207388663047e-01 , -4.01498134739777e-02 ,  1.85467828808255e-02 ), ( -1.64421376548035e-01 , -4.72967471810293e-02 ,  1.00471437819341e-01 ), ( -1.06957594948178e-01 , -3.90312780405301e-02 , -2.74878368456391e-02 ), ( -1.44793325520095e-01 , -5.72508869947707e-02 , -8.67835539894558e-02 ), ( -4.94657279405175e-02 , -1.71277082198067e-02 , -2.33785265957891e-03 ), ( -2.55199857872662e-02 , -1.25948513702735e-02 , -4.34304530799997e-02 ), (  3.53092271896965e-02 ,  1.27876886030257e-02 ,  7.97949528036909e-03 ), (  6.41360581866401e-03 , -9.38854054791916e-03 , -1.30121257665082e-01 ), ( -1.10807762782602e-02 , -2.03209922034441e-02 , -1.85715696077113e-01 ), (  5.29922541427579e-02 ,  5.29663563833063e-03 , -1.44129760474241e-01 ), (  8.20412963040485e-02 ,  8.09593520773705e-03 , -2.24308593836000e-01 ), (  1.43619375022329e-01 ,  2.99709825523847e-02 , -2.15181243279100e-01 ), (  1.91346939294886e-02 , -1.84505750720338e-02 , -2.80812320289916e-01 ), (  2.02041612678813e-02 , -2.45085522620857e-02 , -3.52980310490388e-01 ), ( -3.77246918730068e-02 , -3.50285835670905e-02 , -2.48562761576247e-01 ), ( -1.03143599841225e-01 , -6.14165720153193e-02 , -2.93631469474359e-01 ), ( -1.44408550166542e-01 , -7.11133800420470e-02 , -2.44000259312310e-01 ), ( -1.61148724977604e-01 , -8.30749564303604e-02 , -3.14054608163947e-01 ), ( -1.90621840589093e-01 , -9.91203630109317e-02 , -3.81059508335726e-01 ), ( -1.98733961295644e-01 , -9.58692876794523e-02 , -3.13362647420307e-01 ), ( -2.41247761119296e-01 , -1.12772561806286e-01 , -3.39893461381864e-01 ), ( -1.21099191399720e-01 , -6.99612980240896e-02 , -3.20628712112169e-01 ), ( -1.79724726253634e-01 , -8.42586700062325e-02 , -2.55970522827265e-01 ), ( -2.33475387983648e-01 , -1.03772620881512e-01 , -2.68650775547765e-01 ), ( -2.69188676099671e-01 , -1.08594874619903e-01 , -1.85589931087990e-01 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 35, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 35, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: getnumatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: Executing script function "cv_getnumatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: getnumactiveatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: Executing script function "cv_getnumactiveatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: getnumactiveatomgroups
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: Executing script function "cv_getnumactiveatomgroups"
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 36
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 36, atoms_ids[size = 51] = { 0, 3, 9, 10, 5, 11, 13, 15, 19, 20, 21, 23, 25, 29, 30, 31, 33, 35, 39, 40, 41, 43, 45, 49, 50, 51, 53, 55, 59, 60, 61, 63, 65, 69, 70, 71, 73, 75, 79, 80, 81, 83, 85, 89, 90, 91, 92, 93, 96, 98, 100 }
+colvars: Step 36, atoms_refcount[size = 51] = { 5, 5, 5, 5, 3, 5, 5, 3, 5, 5, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3 }
+colvars: Step 36, atoms_masses[size = 51] = { 14.007, 12.011, 12.011, 15.999, 12.011, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011, 12.011 }
+colvars: Step 36, atoms_charges[size = 51] = { -0.62, -0.1, 0.51, -0.51, -0.27, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, 0.07, -0.27 }
+colvars: Step 36, atoms_positions[size = 51] = { (  8.17006384340085e+00 ,  4.24710322258860e-02 , -7.00715579679792e-01 ), (  6.81026330758797e+00 , -6.22179339788135e-01 , -5.10350105286701e-01 ), (  6.06158812502298e+00 , -3.26337766808664e-01 ,  8.14370134089737e-01 ), (  4.88431700397011e+00 , -1.53831898439526e-01 ,  7.68785954084019e-01 ), (  6.99723356848930e+00 , -2.09419525812471e+00 , -8.27129300320567e-01 ), (  6.78332987899884e+00 , -3.13380341422373e-01 ,  1.95986439798575e+00 ), (  6.08269094083567e+00 , -2.39797532318015e-01 ,  3.24983551267153e+00 ), (  7.15706021666618e+00 , -3.57597425855947e-01 ,  4.41945794203117e+00 ), (  5.30480311254545e+00 ,  1.06493452304878e+00 ,  3.36213579803043e+00 ), (  4.19828435191294e+00 ,  1.00363069846155e+00 ,  3.84732138572337e+00 ), (  5.85758832793169e+00 ,  2.25504488524377e+00 ,  2.95891408447770e+00 ), (  5.12779342097314e+00 ,  3.51941981343439e+00 ,  2.85605341409322e+00 ), (  6.26948731267596e+00 ,  4.43451101750161e+00 ,  2.28466092075193e+00 ), (  3.86104658422879e+00 ,  3.62038375789240e+00 ,  2.00553047766542e+00 ), (  2.84901780336858e+00 ,  4.15733284514224e+00 ,  2.41228272300415e+00 ), (  3.90000070771336e+00 ,  3.14514793484549e+00 ,  7.80126214616235e-01 ), (  2.75910867030025e+00 ,  3.13297851157940e+00 , -7.47200298448949e-02 ), (  3.14459302428540e+00 ,  2.65929421023285e+00 , -1.52372351883350e+00 ), (  1.61368031524600e+00 ,  2.27120350503521e+00 ,  4.45440350384779e-01 ), (  4.31443198308536e-01 ,  2.61322851488362e+00 ,  4.25368395503651e-01 ), (  2.02568946456082e+00 ,  1.11003293167251e+00 ,  1.04256934791582e+00 ), (  1.29324408837554e+00 ,  1.65418978524617e-01 ,  1.66294534831571e+00 ), (  2.09759579563072e+00 , -1.09349147718460e+00 ,  2.03197610368111e+00 ), (  5.70875932381883e-01 ,  6.22345595517025e-01 ,  2.93368466438564e+00 ), ( -6.06959227306262e-01 ,  3.58481065283510e-01 ,  3.20858547514740e+00 ), (  1.28982439599295e+00 ,  1.43021466496170e+00 ,  3.78404569606397e+00 ), (  9.13653392685198e-01 ,  1.98555734869590e+00 ,  5.05495946536194e+00 ), (  2.03853629348129e+00 ,  2.77788525774637e+00 ,  5.72608999678792e+00 ), ( -3.57734959834092e-01 ,  2.88943674699778e+00 ,  4.92102384123755e+00 ), ( -1.11858976612841e+00 ,  3.07146048554314e+00 ,  5.89730870348002e+00 ), ( -5.21648760875345e-01 ,  3.47893075978990e+00 ,  3.72615940149803e+00 ), ( -1.45140237321515e+00 ,  4.47656846776950e+00 ,  3.41374554257939e+00 ), ( -7.74661600225245e-01 ,  5.47233806133262e+00 ,  2.48794318145854e+00 ), ( -2.75455552906930e+00 ,  3.92756827594720e+00 ,  2.72030917715245e+00 ), ( -3.79306921941895e+00 ,  4.59963166833403e+00 ,  2.80750434481269e+00 ), ( -2.71245945596158e+00 ,  2.65077731215350e+00 ,  2.34677756924521e+00 ), ( -3.82142967663025e+00 ,  1.79538957524820e+00 ,  1.99072186156305e+00 ), ( -3.34187444427744e+00 ,  9.02887036972023e-01 ,  7.66561654111795e-01 ), ( -4.27004532929729e+00 ,  1.02046130461287e+00 ,  3.24056835145711e+00 ), ( -5.42297998545340e+00 ,  7.19813061559532e-01 ,  3.35626899032413e+00 ), ( -3.35980353726781e+00 ,  7.13425912407024e-01 ,  4.16704508215239e+00 ), ( -3.66464323877533e+00 ,  6.28586029648061e-02 ,  5.45607066683593e+00 ), ( -2.33674333981043e+00 , -2.76805072869965e-01 ,  6.12800241170569e+00 ), ( -4.49189756436332e+00 ,  9.63422943902330e-01 ,  6.42018477707952e+00 ), ( -5.35518376619704e+00 ,  5.33516535464145e-01 ,  7.17330430327523e+00 ), ( -6.28962935081183e+00 ,  3.60051004574782e+00 ,  6.77976422121130e+00 ), ( -7.04644687483213e+00 ,  4.29840961125306e+00 ,  7.51729040384008e+00 ), ( -6.60966967566509e+00 ,  3.17306518565685e+00 ,  5.55844233973410e+00 ), ( -4.12014434625173e+00 ,  2.25179015334399e+00 ,  6.42068671713882e+00 ), ( -4.80370532371153e+00 ,  3.27779009600733e+00 ,  7.19794836160135e+00 ), ( -4.00785084851779e+00 ,  4.62445719391590e+00 ,  7.28155397986291e+00 ) }
+colvars: Step 36, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 36, atom_groups_ids[size = 0] = 
+colvars: Step 36, atom_groups_refcount[size = 0] = 
+colvars: Step 36, atom_groups_masses[size = 0] = 
+colvars: Step 36, atom_groups_charges[size = 0] = 
+colvars: Step 36, atom_groups_coms[size = 0] = 
+colvars: Step 36, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 36, volmaps_ids[size = 0] = 
+colvars: Step 36, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 36
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   [3/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = group2, cvc = 0
+colvars:   [2/4]: calc_colvars_items_smp(), first = 3, last = 3, cv = fitting_group1, cvc = 0
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   Calculating colvar "fitting_group1", components 0 through 1.
+colvars:   [1/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = group1, cvc = 0
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar "group1", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar components.
+colvars:     Colvar component no. 1 within colvar "group1" has value (  8.17006384340085e+00 ,  4.24710322258860e-02 , -7.00715579679792e-01 ,  6.81026330758797e+00 , -6.22179339788135e-01 , -5.10350105286701e-01 ,  6.06158812502298e+00 , -3.26337766808664e-01 ,  8.14370134089737e-01 ,  4.88431700397011e+00 , -1.53831898439526e-01 ,  7.68785954084019e-01 ).
+colvars:   Calculating gradients of colvar "group1".
+colvars:     Done calculating gradients of colvar "group1".
+colvars:   Done calculating colvar "group1".
+colvars:   Calculating colvar "group2", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:     Colvar component no. 1 within colvar "group2" has value (  6.78332987899884e+00 , -3.13380341422373e-01 ,  1.95986439798575e+00 ,  6.08269094083567e+00 , -2.39797532318015e-01 ,  3.24983551267153e+00 ,  5.30480311254545e+00 ,  1.06493452304878e+00 ,  3.36213579803043e+00 ,  4.19828435191294e+00 ,  1.00363069846155e+00 ,  3.84732138572337e+00 ).
+colvars:   Calculating gradients of colvar "group2".
+colvars:     Done calculating gradients of colvar "group2".
+colvars:   Done calculating colvar "group2".
+colvars:     Colvar component no. 1 within colvar "one" has value ( -2.83103690637276e-01 , -1.77547915732536e-02 ,  9.58924954166771e-01 ).
+colvars:   Calculating gradients of colvar "one".
+colvars:     Calculating fit gradients.
+colvars:     Colvar component no. 1 within colvar "fitting_group1" has value (  8.17006384340085e+00 ,  4.24710322258860e-02 , -7.00715579679792e-01 ,  6.81026330758797e+00 , -6.22179339788135e-01 , -5.10350105286701e-01 ,  6.99723356848930e+00 , -2.09419525812471e+00 , -8.27129300320567e-01 ,  6.06158812502298e+00 , -3.26337766808664e-01 ,  8.14370134089737e-01 ,  4.88431700397011e+00 , -1.53831898439526e-01 ,  7.68785954084019e-01 ,  6.78332987899884e+00 , -3.13380341422373e-01 ,  1.95986439798575e+00 ,  6.08269094083567e+00 , -2.39797532318015e-01 ,  3.24983551267153e+00 ,  7.15706021666618e+00 , -3.57597425855947e-01 ,  4.41945794203117e+00 ,  5.30480311254545e+00 ,  1.06493452304878e+00 ,  3.36213579803043e+00 ,  4.19828435191294e+00 ,  1.00363069846155e+00 ,  3.84732138572337e+00 ,  5.85758832793169e+00 ,  2.25504488524377e+00 ,  2.95891408447770e+00 ,  5.12779342097314e+00 ,  3.51941981343439e+00 ,  2.85605341409322e+00 ,  6.26948731267596e+00 ,  4.43451101750161e+00 ,  2.28466092075193e+00 ,  3.86104658422879e+00 ,  3.62038375789240e+00 ,  2.00553047766542e+00 ,  2.84901780336858e+00 ,  4.15733284514224e+00 ,  2.41228272300415e+00 ,  3.90000070771336e+00 ,  3.14514793484549e+00 ,  7.80126214616235e-01 ,  2.75910867030025e+00 ,  3.13297851157940e+00 , -7.47200298448949e-02 ,  3.14459302428540e+00 ,  2.65929421023285e+00 , -1.52372351883350e+00 ,  1.61368031524600e+00 ,  2.27120350503521e+00 ,  4.45440350384779e-01 ,  4.31443198308536e-01 ,  2.61322851488362e+00 ,  4.25368395503651e-01 ,  2.02568946456082e+00 ,  1.11003293167251e+00 ,  1.04256934791582e+00 ,  1.29324408837554e+00 ,  1.65418978524617e-01 ,  1.66294534831571e+00 ,  2.09759579563072e+00 , -1.09349147718460e+00 ,  2.03197610368111e+00 ,  5.70875932381883e-01 ,  6.22345595517025e-01 ,  2.93368466438564e+00 , -6.06959227306262e-01 ,  3.58481065283510e-01 ,  3.20858547514740e+00 ,  1.28982439599295e+00 ,  1.43021466496170e+00 ,  3.78404569606397e+00 ,  9.13653392685198e-01 ,  1.98555734869590e+00 ,  5.05495946536194e+00 ,  2.03853629348129e+00 ,  2.77788525774637e+00 ,  5.72608999678792e+00 , -3.57734959834092e-01 ,  2.88943674699778e+00 ,  4.92102384123755e+00 , -1.11858976612841e+00 ,  3.07146048554314e+00 ,  5.89730870348002e+00 , -5.21648760875345e-01 ,  3.47893075978990e+00 ,  3.72615940149803e+00 , -1.45140237321515e+00 ,  4.47656846776950e+00 ,  3.41374554257939e+00 , -7.74661600225245e-01 ,  5.47233806133262e+00 ,  2.48794318145854e+00 , -2.75455552906930e+00 ,  3.92756827594720e+00 ,  2.72030917715245e+00 , -3.79306921941895e+00 ,  4.59963166833403e+00 ,  2.80750434481269e+00 , -2.71245945596158e+00 ,  2.65077731215350e+00 ,  2.34677756924521e+00 , -3.82142967663025e+00 ,  1.79538957524820e+00 ,  1.99072186156305e+00 , -3.34187444427744e+00 ,  9.02887036972023e-01 ,  7.66561654111795e-01 , -4.27004532929729e+00 ,  1.02046130461287e+00 ,  3.24056835145711e+00 , -5.42297998545340e+00 ,  7.19813061559532e-01 ,  3.35626899032413e+00 , -3.35980353726781e+00 ,  7.13425912407024e-01 ,  4.16704508215239e+00 , -3.66464323877533e+00 ,  6.28586029648061e-02 ,  5.45607066683593e+00 , -2.33674333981043e+00 , -2.76805072869965e-01 ,  6.12800241170569e+00 , -4.49189756436332e+00 ,  9.63422943902330e-01 ,  6.42018477707952e+00 , -5.35518376619704e+00 ,  5.33516535464145e-01 ,  7.17330430327523e+00 , -6.28962935081183e+00 ,  3.60051004574782e+00 ,  6.77976422121130e+00 , -7.04644687483213e+00 ,  4.29840961125306e+00 ,  7.51729040384008e+00 , -6.60966967566509e+00 ,  3.17306518565685e+00 ,  5.55844233973410e+00 , -4.12014434625173e+00 ,  2.25179015334399e+00 ,  6.42068671713882e+00 , -4.80370532371153e+00 ,  3.27779009600733e+00 ,  7.19794836160135e+00 , -4.00785084851779e+00 ,  4.62445719391590e+00 ,  7.28155397986291e+00 ).
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:   Calculating gradients of colvar "fitting_group1".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating gradients of colvar "fitting_group1".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:   Done calculating colvar "fitting_group1".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Calculating fit gradients.
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value ( -2.83103690637276e-01 , -1.77547915732536e-02 ,  9.58924954166771e-01 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "group1"'s properties.
+colvars:   Colvar "group1" has value (  8.17006384340085e+00 ,  4.24710322258860e-02 , -7.00715579679792e-01 ,  6.81026330758797e+00 , -6.22179339788135e-01 , -5.10350105286701e-01 ,  6.06158812502298e+00 , -3.26337766808664e-01 ,  8.14370134089737e-01 ,  4.88431700397011e+00 , -1.53831898439526e-01 ,  7.68785954084019e-01 ).
+colvars:   Done calculating colvar "group1"'s properties.
+colvars:   Calculating colvar "group2"'s properties.
+colvars:   Colvar "group2" has value (  6.78332987899884e+00 , -3.13380341422373e-01 ,  1.95986439798575e+00 ,  6.08269094083567e+00 , -2.39797532318015e-01 ,  3.24983551267153e+00 ,  5.30480311254545e+00 ,  1.06493452304878e+00 ,  3.36213579803043e+00 ,  4.19828435191294e+00 ,  1.00363069846155e+00 ,  3.84732138572337e+00 ).
+colvars:   Done calculating colvar "group2"'s properties.
+colvars:   Calculating colvar "fitting_group1"'s properties.
+colvars:   Colvar "fitting_group1" has value (  8.17006384340085e+00 ,  4.24710322258860e-02 , -7.00715579679792e-01 ,  6.81026330758797e+00 , -6.22179339788135e-01 , -5.10350105286701e-01 ,  6.99723356848930e+00 , -2.09419525812471e+00 , -8.27129300320567e-01 ,  6.06158812502298e+00 , -3.26337766808664e-01 ,  8.14370134089737e-01 ,  4.88431700397011e+00 , -1.53831898439526e-01 ,  7.68785954084019e-01 ,  6.78332987899884e+00 , -3.13380341422373e-01 ,  1.95986439798575e+00 ,  6.08269094083567e+00 , -2.39797532318015e-01 ,  3.24983551267153e+00 ,  7.15706021666618e+00 , -3.57597425855947e-01 ,  4.41945794203117e+00 ,  5.30480311254545e+00 ,  1.06493452304878e+00 ,  3.36213579803043e+00 ,  4.19828435191294e+00 ,  1.00363069846155e+00 ,  3.84732138572337e+00 ,  5.85758832793169e+00 ,  2.25504488524377e+00 ,  2.95891408447770e+00 ,  5.12779342097314e+00 ,  3.51941981343439e+00 ,  2.85605341409322e+00 ,  6.26948731267596e+00 ,  4.43451101750161e+00 ,  2.28466092075193e+00 ,  3.86104658422879e+00 ,  3.62038375789240e+00 ,  2.00553047766542e+00 ,  2.84901780336858e+00 ,  4.15733284514224e+00 ,  2.41228272300415e+00 ,  3.90000070771336e+00 ,  3.14514793484549e+00 ,  7.80126214616235e-01 ,  2.75910867030025e+00 ,  3.13297851157940e+00 , -7.47200298448949e-02 ,  3.14459302428540e+00 ,  2.65929421023285e+00 , -1.52372351883350e+00 ,  1.61368031524600e+00 ,  2.27120350503521e+00 ,  4.45440350384779e-01 ,  4.31443198308536e-01 ,  2.61322851488362e+00 ,  4.25368395503651e-01 ,  2.02568946456082e+00 ,  1.11003293167251e+00 ,  1.04256934791582e+00 ,  1.29324408837554e+00 ,  1.65418978524617e-01 ,  1.66294534831571e+00 ,  2.09759579563072e+00 , -1.09349147718460e+00 ,  2.03197610368111e+00 ,  5.70875932381883e-01 ,  6.22345595517025e-01 ,  2.93368466438564e+00 , -6.06959227306262e-01 ,  3.58481065283510e-01 ,  3.20858547514740e+00 ,  1.28982439599295e+00 ,  1.43021466496170e+00 ,  3.78404569606397e+00 ,  9.13653392685198e-01 ,  1.98555734869590e+00 ,  5.05495946536194e+00 ,  2.03853629348129e+00 ,  2.77788525774637e+00 ,  5.72608999678792e+00 , -3.57734959834092e-01 ,  2.88943674699778e+00 ,  4.92102384123755e+00 , -1.11858976612841e+00 ,  3.07146048554314e+00 ,  5.89730870348002e+00 , -5.21648760875345e-01 ,  3.47893075978990e+00 ,  3.72615940149803e+00 , -1.45140237321515e+00 ,  4.47656846776950e+00 ,  3.41374554257939e+00 , -7.74661600225245e-01 ,  5.47233806133262e+00 ,  2.48794318145854e+00 , -2.75455552906930e+00 ,  3.92756827594720e+00 ,  2.72030917715245e+00 , -3.79306921941895e+00 ,  4.59963166833403e+00 ,  2.80750434481269e+00 , -2.71245945596158e+00 ,  2.65077731215350e+00 ,  2.34677756924521e+00 , -3.82142967663025e+00 ,  1.79538957524820e+00 ,  1.99072186156305e+00 , -3.34187444427744e+00 ,  9.02887036972023e-01 ,  7.66561654111795e-01 , -4.27004532929729e+00 ,  1.02046130461287e+00 ,  3.24056835145711e+00 , -5.42297998545340e+00 ,  7.19813061559532e-01 ,  3.35626899032413e+00 , -3.35980353726781e+00 ,  7.13425912407024e-01 ,  4.16704508215239e+00 , -3.66464323877533e+00 ,  6.28586029648061e-02 ,  5.45607066683593e+00 , -2.33674333981043e+00 , -2.76805072869965e-01 ,  6.12800241170569e+00 , -4.49189756436332e+00 ,  9.63422943902330e-01 ,  6.42018477707952e+00 , -5.35518376619704e+00 ,  5.33516535464145e-01 ,  7.17330430327523e+00 , -6.28962935081183e+00 ,  3.60051004574782e+00 ,  6.77976422121130e+00 , -7.04644687483213e+00 ,  4.29840961125306e+00 ,  7.51729040384008e+00 , -6.60966967566509e+00 ,  3.17306518565685e+00 ,  5.55844233973410e+00 , -4.12014434625173e+00 ,  2.25179015334399e+00 ,  6.42068671713882e+00 , -4.80370532371153e+00 ,  3.27779009600733e+00 ,  7.19794836160135e+00 , -4.00785084851779e+00 ,  4.62445719391590e+00 ,  7.28155397986291e+00 ).
+colvars:   Done calculating colvar "fitting_group1"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( 65.1383 , 6.51383 , 13.0277 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( 65.1383 , 6.51383 , 13.0277 ) to colvar "one".
+colvars: Adding total bias energy: 55.2297
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "group1".
+colvars:   Done updating colvar "group1".
+colvars:   Updating colvar "group2".
+colvars:   Done updating colvar "group2".
+colvars:   Updating colvar "fitting_group1".
+colvars:   Done updating colvar "fitting_group1".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( 65.1383 , 6.51383 , 13.0277 )
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( -5.16842 , -0.528748 , -1.42246 )
+colvars:   ( -4.43192 , -0.453401 , -1.21976 )
+colvars:   ( -4.43192 , -0.453401 , -1.21976 )
+colvars:   ( -5.90344 , -0.603944 , -1.62476 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.920477 , 0.205233 , 0.62301 )
+colvars:   ( 0.798702 , 0.277334 , 0.647358 )
+colvars:   ( 0.781649 , 0.27075 , 0.629123 )
+colvars:   ( 0.685297 , 0.276868 , 0.582298 )
+colvars:   ( 0.673233 , 0.208073 , 0.486169 )
+colvars:   ( 0.597564 , 0.355583 , 0.634578 )
+colvars:   ( 0.488927 , 0.368755 , 0.589924 )
+colvars:   ( 0.411126 , 0.468248 , 0.674813 )
+colvars:   ( 0.405505 , 0.322428 , 0.482394 )
+colvars:   ( 0.370463 , 0.278961 , 0.406072 )
+colvars:   ( 0.375004 , 0.328226 , 0.472581 )
+colvars:   ( 0.302169 , 0.283772 , 0.373497 )
+colvars:   ( 0.273886 , 0.314101 , 0.396779 )
+colvars:   ( 0.365612 , 0.183482 , 0.279416 )
+colvars:   ( 0.305963 , 0.138259 , 0.18683 )
+colvars:   ( 0.490393 , 0.146416 , 0.302239 )
+colvars:   ( 0.564141 , 0.0528321 , 0.222715 )
+colvars:   ( 0.69566 , 0.0325386 , 0.271133 )
+colvars:   ( 0.573578 , 0.0194665 , 0.184782 )
+colvars:   ( 0.557586 , -0.047811 , 0.0883896 )
+colvars:   ( 0.59543 , 0.0685809 , 0.260935 )
+colvars:   ( 0.594606 , 0.0512773 , 0.238013 )
+colvars:   ( 0.632302 , 0.117919 , 0.345916 )
+colvars:   ( 0.468356 , 0.0546254 , 0.170601 )
+colvars:   ( 0.461721 , -0.00338162 , 0.0915566 )
+colvars:   ( 0.364478 , 0.121595 , 0.198463 )
+colvars:   ( 0.237929 , 0.129277 , 0.136505 )
+colvars:   ( 0.144661 , 0.217122 , 0.197486 )
+colvars:   ( 0.208803 , 0.053328 , 0.0213949 )
+colvars:   ( 0.158999 , 0.0153309 , -0.0562194 )
+colvars:   ( 0.242267 , 0.0278504 , 0.0073537 )
+colvars:   ( 0.227546 , -0.0466726 , -0.097718 )
+colvars:   ( 0.262658 , -0.0491442 , -0.0809689 )
+colvars:   ( 0.304336 , -0.13489 , -0.168548 )
+colvars:   ( 0.259595 , -0.190069 , -0.265581 )
+colvars:   ( 0.421724 , -0.149569 , -0.120877 )
+colvars:   ( 0.500813 , -0.227025 , -0.176436 )
+colvars:   ( 0.634327 , -0.228616 , -0.102616 )
+colvars:   ( 0.453449 , -0.232691 , -0.21071 )
+colvars:   ( 0.459216 , -0.302976 , -0.298637 )
+colvars:   ( 0.404345 , -0.157904 , -0.141571 )
+colvars:   ( 0.349878 , -0.152521 , -0.165543 )
+colvars:   ( 0.333544 , -0.0636412 , -0.0594912 )
+colvars:   ( 0.224419 , -0.162622 , -0.249958 )
+colvars:   ( 0.199992 , -0.2065 , -0.32078 )
+colvars:   ( 0.0185975 , -0.210647 , -0.429261 )
+colvars:   ( -0.0739237 , -0.229779 , -0.506674 )
+colvars:   ( 0.120242 , -0.260901 , -0.436701 )
+colvars:   ( 0.140725 , -0.121037 , -0.243565 )
+colvars:   ( 0.0192652 , -0.12651 , -0.319701 )
+colvars:   ( -0.071542 , -0.0438282 , -0.26402 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( 5.16842 , 0.528748 , 1.42246 )
+colvars:   ( 4.43192 , 0.453401 , 1.21976 )
+colvars:   ( 4.43192 , 0.453401 , 1.21976 )
+colvars:   ( 5.90344 , 0.603944 , 1.62476 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( -0.634968 , -0.0846854 , -0.366603 )
+colvars:   ( -0.572265 , -0.17182 , -0.331514 )
+colvars:   ( -0.517513 , -0.148414 , -0.269141 )
+colvars:   ( -0.534714 , -0.200604 , -0.303037 )
+colvars:   ( -0.52461 , -0.138305 , -0.273034 )
+colvars:   ( -0.511916 , -0.297709 , -0.311147 )
+colvars:   ( -0.48136 , -0.340097 , -0.294024 )
+colvars:   ( -0.46143 , -0.453393 , -0.310174 )
+colvars:   ( -0.415568 , -0.302421 , -0.216029 )
+colvars:   ( -0.412437 , -0.275595 , -0.204333 )
+colvars:   ( -0.362101 , -0.296308 , -0.16046 )
+colvars:   ( -0.298539 , -0.257046 , -0.0841962 )
+colvars:   ( -0.245721 , -0.27268 , -0.0362146 )
+colvars:   ( -0.3168 , -0.148092 , -0.0677573 )
+colvars:   ( -0.285156 , -0.116963 , -0.0260951 )
+colvars:   ( -0.370694 , -0.087758 , -0.10256 )
+colvars:   ( -0.396418 , 0.015941 , -0.0952819 )
+colvars:   ( -0.445292 , 0.065944 , -0.128345 )
+colvars:   ( -0.437925 , 0.0317398 , -0.131866 )
+colvars:   ( -0.426085 , 0.0918367 , -0.100825 )
+colvars:   ( -0.48601 , -0.0255249 , -0.198353 )
+colvars:   ( -0.524398 , -0.0271302 , -0.237362 )
+colvars:   ( -0.578132 , -0.0964649 , -0.313362 )
+colvars:   ( -0.473195 , -0.0585251 , -0.196027 )
+colvars:   ( -0.481206 , -0.0119033 , -0.189191 )
+colvars:   ( -0.417392 , -0.136806 , -0.165035 )
+colvars:   ( -0.360066 , -0.169554 , -0.117991 )
+colvars:   ( -0.308947 , -0.264647 , -0.0970579 )
+colvars:   ( -0.315628 , -0.0923976 , -0.0488182 )
+colvars:   ( -0.303624 , -0.0725896 , -0.0304621 )
+colvars:   ( -0.291589 , -0.0449704 , -0.00958362 )
+colvars:   ( -0.252872 , 0.0341752 , 0.0544869 )
+colvars:   ( -0.227146 , 0.0620521 , 0.089177 )
+colvars:   ( -0.297781 , 0.125697 , 0.0386426 )
+colvars:   ( -0.270485 , 0.17 , 0.0801465 )
+colvars:   ( -0.368693 , 0.155085 , -0.0230977 )
+colvars:   ( -0.418793 , 0.235426 , -0.0477142 )
+colvars:   ( -0.490842 , 0.258905 , -0.112478 )
+colvars:   ( -0.434329 , 0.214532 , -0.069958 )
+colvars:   ( -0.439021 , 0.278833 , -0.0541544 )
+colvars:   ( -0.442084 , 0.12307 , -0.106908 )
+colvars:   ( -0.453025 , 0.0912728 , -0.128021 )
+colvars:   ( -0.477986 , -0.00741222 , -0.184529 )
+colvars:   ( -0.385464 , 0.0797162 , -0.0639548 )
+colvars:   ( -0.390497 , 0.107586 , -0.0601134 )
+colvars:   ( -0.216998 , 0.115002 , 0.116243 )
+colvars:   ( -0.166909 , 0.117244 , 0.167188 )
+colvars:   ( -0.241059 , 0.191238 , 0.116429 )
+colvars:   ( -0.320266 , 0.0369042 , -0.0122275 )
+colvars:   ( -0.252451 , 0.0228594 , 0.0512996 )
+colvars:   ( -0.19729 , -0.0647379 , 0.0786778 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 36.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: colvarmodule::end_of_step(), step = 36.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "group1".
+colvars:   End of step for colvar "group2".
+colvars:   End of step for colvar "fitting_group1".
+colvars: ----------------------------------------------------------------------
+colvars: Step 36, atoms_new_colvar_forces = { ( -4.88290787959985e+00 , -4.08200374054955e-01 , -1.16605619629334e+00 ), ( -4.20548016891334e+00 , -3.47887950651219e-01 , -9.03918376523148e-01 ), ( -4.28133317148205e+00 , -3.77136784235968e-01 , -9.40500813690554e-01 ), ( -5.75481840725893e+00 , -5.34175996949823e-01 , -1.41162422839094e+00 ), (  2.64136212576255e-01 ,  1.22336397428614e-01 ,  3.59981596157192e-01 ), (  5.25406462462492e+00 ,  5.86621840634209e-01 ,  1.74589494816703e+00 ), (  4.43948376393649e+00 ,  4.82059265347452e-01 ,  1.51566272495863e+00 ), ( -5.03040666377811e-02 ,  1.48552310530294e-02 ,  3.64638670236814e-01 ), (  4.42185303103199e+00 ,  4.73408400497671e-01 ,  1.48612691965680e+00 ), (  5.86146715504996e+00 ,  6.07309596204211e-01 ,  1.82649745944155e+00 ), (  1.29029354738554e-02 ,  3.19173781716707e-02 ,  3.12120441955794e-01 ), (  3.62929724733180e-03 ,  2.67255802536898e-02 ,  2.89301218510092e-01 ), (  2.81649081397981e-02 ,  4.14208231868997e-02 ,  3.60564542809657e-01 ), (  4.88122637735174e-02 ,  3.53904866371355e-02 ,  2.11659033765666e-01 ), (  2.08071709543126e-02 ,  2.12961419299805e-02 ,  1.60734596431752e-01 ), (  1.19699310346034e-01 ,  5.86582555019768e-02 ,  1.99679195122940e-01 ), (  1.67722760500288e-01 ,  6.87730799911296e-02 ,  1.27433370930817e-01 ), (  2.50367616662423e-01 ,  9.84826443864759e-02 ,  1.42787348443313e-01 ), (  1.35653774193513e-01 ,  5.12063332237386e-02 ,  5.29155821628234e-02 ), (  1.31501299079290e-01 ,  4.40257174262198e-02 , -1.24354450944110e-02 ), (  1.09419100990292e-01 ,  4.30559922102335e-02 ,  6.25817365461039e-02 ), (  7.02076210386009e-02 ,  2.41471186372095e-02 ,  6.51122069988325e-04 ), (  5.41702848644654e-02 ,  2.14542111453117e-02 ,  3.25539793654729e-02 ), ( -4.83867853065029e-03 , -3.89968113014447e-03 , -2.54262533561946e-02 ), ( -1.94850858323686e-02 , -1.52849045958067e-02 , -9.76340270289430e-02 ), ( -5.29139003296956e-02 , -1.52117330442295e-02 ,  3.34280346901958e-02 ), ( -1.22137002841928e-01 , -4.02773087691312e-02 ,  1.85133555813677e-02 ), ( -1.64286549852698e-01 , -4.75250698389417e-02 ,  1.00428165544681e-01 ), ( -1.06825681469098e-01 , -3.90695463935979e-02 , -2.74233305156697e-02 ), ( -1.44625509671643e-01 , -5.72586807907720e-02 , -8.66815657975791e-02 ), ( -4.93223315313861e-02 , -1.71199718514299e-02 , -2.22991900840161e-03 ), ( -2.53257206748039e-02 , -1.24974058228974e-02 , -4.32311595456356e-02 ), (  3.55118639307809e-02 ,  1.29078301955494e-02 ,  8.20812170434740e-03 ), (  6.55512967237215e-03 , -9.19228409226058e-03 , -1.29905815750122e-01 ), ( -1.08895642309799e-02 , -2.00686786292528e-02 , -1.85434878831553e-01 ), (  5.30309446781353e-02 ,  5.51543872117077e-03 , -1.43974984993789e-01 ), (  8.20201680367365e-02 ,  8.40079875213690e-03 , -2.24150442826249e-01 ), (  1.43485968790938e-01 ,  3.02887459588873e-02 , -2.15093576456319e-01 ), (  1.91199056930694e-02 , -1.81594217993694e-02 , -2.80667591738177e-01 ), (  2.01950592746803e-02 , -2.41428714439166e-02 , -3.52791774368278e-01 ), ( -3.77395177613851e-02 , -3.48341122218770e-02 , -2.48478974685638e-01 ), ( -1.03147325075184e-01 , -6.12478506860099e-02 , -2.93564136029933e-01 ), ( -1.44441916425068e-01 , -7.10533735743670e-02 , -2.44020673175622e-01 ), ( -1.61045104498478e-01 , -8.29060934743623e-02 , -3.13913179314616e-01 ), ( -1.90505526545789e-01 , -9.89139305197881e-02 , -3.80893618564478e-01 ), ( -1.98400478959442e-01 , -9.56446980795320e-02 , -3.13018016995541e-01 ), ( -2.40832918734827e-01 , -1.12535358143519e-01 , -3.39485844270407e-01 ), ( -1.20817018294349e-01 , -6.96629991769804e-02 , -3.20271855352053e-01 ), ( -1.79540742003913e-01 , -8.41333214035848e-02 , -2.55792111290274e-01 ), ( -2.33186184157980e-01 , -1.03650786877325e-01 , -2.68401102252966e-01 ), ( -2.68831719246441e-01 , -1.08566119243542e-01 , -1.85342272112195e-01 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 36, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 36, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: getnumatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: Executing script function "cv_getnumatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: getnumactiveatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: Executing script function "cv_getnumactiveatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: getnumactiveatomgroups
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: Executing script function "cv_getnumactiveatomgroups"
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 37
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 37, atoms_ids[size = 51] = { 0, 3, 9, 10, 5, 11, 13, 15, 19, 20, 21, 23, 25, 29, 30, 31, 33, 35, 39, 40, 41, 43, 45, 49, 50, 51, 53, 55, 59, 60, 61, 63, 65, 69, 70, 71, 73, 75, 79, 80, 81, 83, 85, 89, 90, 91, 92, 93, 96, 98, 100 }
+colvars: Step 37, atoms_refcount[size = 51] = { 5, 5, 5, 5, 3, 5, 5, 3, 5, 5, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3 }
+colvars: Step 37, atoms_masses[size = 51] = { 14.007, 12.011, 12.011, 15.999, 12.011, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011, 12.011 }
+colvars: Step 37, atoms_charges[size = 51] = { -0.62, -0.1, 0.51, -0.51, -0.27, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, 0.07, -0.27 }
+colvars: Step 37, atoms_positions[size = 51] = { (  8.15684913476551e+00 ,  4.17332468926048e-02 , -6.97283312354115e-01 ), (  6.80507705380192e+00 , -6.24744776630280e-01 , -5.05786787773760e-01 ), (  6.05819250285732e+00 , -3.22868943948837e-01 ,  8.11659603303800e-01 ), (  4.87668134921795e+00 , -1.53950962576301e-01 ,  7.72932622053599e-01 ), (  6.99970058262444e+00 , -2.09915825278410e+00 , -8.19556716328211e-01 ), (  6.77731363834010e+00 , -3.15236176432316e-01 ,  1.95768987205017e+00 ), (  6.08567942889092e+00 , -2.40995787023137e-01 ,  3.26272076327158e+00 ), (  7.15626171005683e+00 , -3.60973160591484e-01 ,  4.42453550626092e+00 ), (  5.30323134296638e+00 ,  1.06515657983261e+00 ,  3.36197211586406e+00 ), (  4.19858937008628e+00 ,  1.00445912444389e+00 ,  3.85880668941060e+00 ), (  5.85667328325878e+00 ,  2.25665290010868e+00 ,  2.95644404289031e+00 ), (  5.12787474322313e+00 ,  3.51469925394693e+00 ,  2.85186916114883e+00 ), (  6.26303311891066e+00 ,  4.42874399272984e+00 ,  2.28458594287792e+00 ), (  3.86259944889717e+00 ,  3.61722008681940e+00 ,  2.00308558020086e+00 ), (  2.85437670154951e+00 ,  4.15527002052534e+00 ,  2.40936050794665e+00 ), (  3.90045897397993e+00 ,  3.13690575985605e+00 ,  7.86487238395873e-01 ), (  2.75527536482980e+00 ,  3.14541374278433e+00 , -7.87345083063442e-02 ), (  3.14794216985481e+00 ,  2.66173230769858e+00 , -1.51772966163117e+00 ), (  1.62901901629547e+00 ,  2.28088215339071e+00 ,  4.52491085121546e-01 ), (  4.34123539261918e-01 ,  2.61246940369668e+00 ,  4.19371180847241e-01 ), (  2.02159602369996e+00 ,  1.10937081770796e+00 ,  1.03753735465995e+00 ), (  1.29914298840967e+00 ,  1.67015904134200e-01 ,  1.66320354438444e+00 ), (  2.09907830495032e+00 , -1.09321620076143e+00 ,  2.02852009135147e+00 ), (  5.70115136929533e-01 ,  6.26554860319424e-01 ,  2.93222884904075e+00 ), ( -6.10201928231757e-01 ,  3.58551350526315e-01 ,  3.21245892405136e+00 ), (  1.29191109307057e+00 ,  1.43443741132798e+00 ,  3.78675801241357e+00 ), (  9.17888105407320e-01 ,  1.98827097712886e+00 ,  5.05961780707725e+00 ), (  2.03231605133370e+00 ,  2.78119558738282e+00 ,  5.72652950117283e+00 ), ( -3.55886113385222e-01 ,  2.88734283041279e+00 ,  4.91775934200459e+00 ), ( -1.11875187300532e+00 ,  3.07171926132761e+00 ,  5.89828094798470e+00 ), ( -5.15845484680853e-01 ,  3.47100691662013e+00 ,  3.71747317327984e+00 ), ( -1.45392488246232e+00 ,  4.47782737121568e+00 ,  3.41042470589553e+00 ), ( -7.78176466290134e-01 ,  5.47992820638078e+00 ,  2.48863904731468e+00 ), ( -2.75561566311572e+00 ,  3.92507785420583e+00 ,  2.71566470414495e+00 ), ( -3.79047766038997e+00 ,  4.60435453120212e+00 ,  2.80505411222305e+00 ), ( -2.71475155579475e+00 ,  2.65396188733802e+00 ,  2.34383594524730e+00 ), ( -3.82384628855180e+00 ,  1.78790482718998e+00 ,  1.98676202535117e+00 ), ( -3.33878680658610e+00 ,  9.09404778041523e-01 ,  7.60961224505685e-01 ), ( -4.27420503934880e+00 ,  1.01820161920294e+00 ,  3.23602529439721e+00 ), ( -5.41618360572693e+00 ,  7.13913354085080e-01 ,  3.36019291686581e+00 ), ( -3.35650294249584e+00 ,  7.08539067358897e-01 ,  4.17056744070843e+00 ), ( -3.66427165233763e+00 ,  5.97526421563971e-02 ,  5.44828972260972e+00 ), ( -2.32789802423290e+00 , -2.69496964968616e-01 ,  6.13081564224639e+00 ), ( -4.48975823213902e+00 ,  9.72572887944186e-01 ,  6.41967144798889e+00 ), ( -5.35517941164353e+00 ,  5.26143832632194e-01 ,  7.16881479260779e+00 ), ( -6.28316991275009e+00 ,  3.59844924398044e+00 ,  6.78880014694712e+00 ), ( -7.05208578306713e+00 ,  4.29637881354837e+00 ,  7.51523987787603e+00 ), ( -6.60876581954708e+00 ,  3.17549426557786e+00 ,  5.56121828157859e+00 ), ( -4.12462545171249e+00 ,  2.25150462900518e+00 ,  6.42377680883530e+00 ), ( -4.80017670147808e+00 ,  3.27350105220607e+00 ,  7.18885421021920e+00 ), ( -4.00867644294528e+00 ,  4.63518651810601e+00 ,  7.28222891899726e+00 ) }
+colvars: Step 37, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 37, atom_groups_ids[size = 0] = 
+colvars: Step 37, atom_groups_refcount[size = 0] = 
+colvars: Step 37, atom_groups_masses[size = 0] = 
+colvars: Step 37, atom_groups_charges[size = 0] = 
+colvars: Step 37, atom_groups_coms[size = 0] = 
+colvars: Step 37, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 37, volmaps_ids[size = 0] = 
+colvars: Step 37, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 37
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   [1/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = group1, cvc = 0
+colvars:   [3/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = group2, cvc = 0
+colvars:   Calculating colvar "group1", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar "group2", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:     Colvar component no. 1 within colvar "group1" has value (  8.15684913476551e+00 ,  4.17332468926048e-02 , -6.97283312354115e-01 ,  6.80507705380192e+00 , -6.24744776630280e-01 , -5.05786787773760e-01 ,  6.05819250285732e+00 , -3.22868943948837e-01 ,  8.11659603303800e-01 ,  4.87668134921795e+00 , -1.53950962576301e-01 ,  7.72932622053599e-01 ).
+colvars:   Calculating gradients of colvar "group1".
+colvars:     Done calculating gradients of colvar "group1".
+colvars:     Colvar component no. 1 within colvar "group2" has value (  6.77731363834010e+00 , -3.15236176432316e-01 ,  1.95768987205017e+00 ,  6.08567942889092e+00 , -2.40995787023137e-01 ,  3.26272076327158e+00 ,  5.30323134296638e+00 ,  1.06515657983261e+00 ,  3.36197211586406e+00 ,  4.19858937008628e+00 ,  1.00445912444389e+00 ,  3.85880668941060e+00 ).
+colvars:   Done calculating colvar "group1".
+colvars:   [2/4]: calc_colvars_items_smp(), first = 3, last = 3, cv = fitting_group1, cvc = 0
+colvars:   Calculating colvar "fitting_group1", components 0 through 1.
+colvars:   Calculating gradients of colvar "group2".
+colvars:     Done calculating gradients of colvar "group2".
+colvars:   Done calculating colvar "group2".
+colvars:   Calculating colvar components.
+colvars:     Colvar component no. 1 within colvar "one" has value ( -2.80827613502008e-01 , -1.81261010387522e-02 ,  9.59587044491483e-01 ).
+colvars:   Calculating gradients of colvar "one".
+colvars:     Calculating fit gradients.
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Colvar component no. 1 within colvar "fitting_group1" has value (  8.15684913476551e+00 ,  4.17332468926048e-02 , -6.97283312354115e-01 ,  6.80507705380192e+00 , -6.24744776630280e-01 , -5.05786787773760e-01 ,  6.99970058262444e+00 , -2.09915825278410e+00 , -8.19556716328211e-01 ,  6.05819250285732e+00 , -3.22868943948837e-01 ,  8.11659603303800e-01 ,  4.87668134921795e+00 , -1.53950962576301e-01 ,  7.72932622053599e-01 ,  6.77731363834010e+00 , -3.15236176432316e-01 ,  1.95768987205017e+00 ,  6.08567942889092e+00 , -2.40995787023137e-01 ,  3.26272076327158e+00 ,  7.15626171005683e+00 , -3.60973160591484e-01 ,  4.42453550626092e+00 ,  5.30323134296638e+00 ,  1.06515657983261e+00 ,  3.36197211586406e+00 ,  4.19858937008628e+00 ,  1.00445912444389e+00 ,  3.85880668941060e+00 ,  5.85667328325878e+00 ,  2.25665290010868e+00 ,  2.95644404289031e+00 ,  5.12787474322313e+00 ,  3.51469925394693e+00 ,  2.85186916114883e+00 ,  6.26303311891066e+00 ,  4.42874399272984e+00 ,  2.28458594287792e+00 ,  3.86259944889717e+00 ,  3.61722008681940e+00 ,  2.00308558020086e+00 ,  2.85437670154951e+00 ,  4.15527002052534e+00 ,  2.40936050794665e+00 ,  3.90045897397993e+00 ,  3.13690575985605e+00 ,  7.86487238395873e-01 ,  2.75527536482980e+00 ,  3.14541374278433e+00 , -7.87345083063442e-02 ,  3.14794216985481e+00 ,  2.66173230769858e+00 , -1.51772966163117e+00 ,  1.62901901629547e+00 ,  2.28088215339071e+00 ,  4.52491085121546e-01 ,  4.34123539261918e-01 ,  2.61246940369668e+00 ,  4.19371180847241e-01 ,  2.02159602369996e+00 ,  1.10937081770796e+00 ,  1.03753735465995e+00 ,  1.29914298840967e+00 ,  1.67015904134200e-01 ,  1.66320354438444e+00 ,  2.09907830495032e+00 , -1.09321620076143e+00 ,  2.02852009135147e+00 ,  5.70115136929533e-01 ,  6.26554860319424e-01 ,  2.93222884904075e+00 , -6.10201928231757e-01 ,  3.58551350526315e-01 ,  3.21245892405136e+00 ,  1.29191109307057e+00 ,  1.43443741132798e+00 ,  3.78675801241357e+00 ,  9.17888105407320e-01 ,  1.98827097712886e+00 ,  5.05961780707725e+00 ,  2.03231605133370e+00 ,  2.78119558738282e+00 ,  5.72652950117283e+00 , -3.55886113385222e-01 ,  2.88734283041279e+00 ,  4.91775934200459e+00 , -1.11875187300532e+00 ,  3.07171926132761e+00 ,  5.89828094798470e+00 , -5.15845484680853e-01 ,  3.47100691662013e+00 ,  3.71747317327984e+00 , -1.45392488246232e+00 ,  4.47782737121568e+00 ,  3.41042470589553e+00 , -7.78176466290134e-01 ,  5.47992820638078e+00 ,  2.48863904731468e+00 , -2.75561566311572e+00 ,  3.92507785420583e+00 ,  2.71566470414495e+00 , -3.79047766038997e+00 ,  4.60435453120212e+00 ,  2.80505411222305e+00 , -2.71475155579475e+00 ,  2.65396188733802e+00 ,  2.34383594524730e+00 , -3.82384628855180e+00 ,  1.78790482718998e+00 ,  1.98676202535117e+00 , -3.33878680658610e+00 ,  9.09404778041523e-01 ,  7.60961224505685e-01 , -4.27420503934880e+00 ,  1.01820161920294e+00 ,  3.23602529439721e+00 , -5.41618360572693e+00 ,  7.13913354085080e-01 ,  3.36019291686581e+00 , -3.35650294249584e+00 ,  7.08539067358897e-01 ,  4.17056744070843e+00 , -3.66427165233763e+00 ,  5.97526421563971e-02 ,  5.44828972260972e+00 , -2.32789802423290e+00 , -2.69496964968616e-01 ,  6.13081564224639e+00 , -4.48975823213902e+00 ,  9.72572887944186e-01 ,  6.41967144798889e+00 , -5.35517941164353e+00 ,  5.26143832632194e-01 ,  7.16881479260779e+00 , -6.28316991275009e+00 ,  3.59844924398044e+00 ,  6.78880014694712e+00 , -7.05208578306713e+00 ,  4.29637881354837e+00 ,  7.51523987787603e+00 , -6.60876581954708e+00 ,  3.17549426557786e+00 ,  5.56121828157859e+00 , -4.12462545171249e+00 ,  2.25150462900518e+00 ,  6.42377680883530e+00 , -4.80017670147808e+00 ,  3.27350105220607e+00 ,  7.18885421021920e+00 , -4.00867644294528e+00 ,  4.63518651810601e+00 ,  7.28222891899726e+00 ).
+colvars:   Calculating gradients of colvar "fitting_group1".
+colvars:     Done calculating gradients of colvar "fitting_group1".
+colvars:   Done calculating colvar "fitting_group1".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Calculating fit gradients.
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value ( -2.80827613502008e-01 , -1.81261010387522e-02 ,  9.59587044491483e-01 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "group1"'s properties.
+colvars:   Colvar "group1" has value (  8.15684913476551e+00 ,  4.17332468926048e-02 , -6.97283312354115e-01 ,  6.80507705380192e+00 , -6.24744776630280e-01 , -5.05786787773760e-01 ,  6.05819250285732e+00 , -3.22868943948837e-01 ,  8.11659603303800e-01 ,  4.87668134921795e+00 , -1.53950962576301e-01 ,  7.72932622053599e-01 ).
+colvars:   Done calculating colvar "group1"'s properties.
+colvars:   Calculating colvar "group2"'s properties.
+colvars:   Colvar "group2" has value (  6.77731363834010e+00 , -3.15236176432316e-01 ,  1.95768987205017e+00 ,  6.08567942889092e+00 , -2.40995787023137e-01 ,  3.26272076327158e+00 ,  5.30323134296638e+00 ,  1.06515657983261e+00 ,  3.36197211586406e+00 ,  4.19858937008628e+00 ,  1.00445912444389e+00 ,  3.85880668941060e+00 ).
+colvars:   Done calculating colvar "group2"'s properties.
+colvars:   Calculating colvar "fitting_group1"'s properties.
+colvars:   Colvar "fitting_group1" has value (  8.15684913476551e+00 ,  4.17332468926048e-02 , -6.97283312354115e-01 ,  6.80507705380192e+00 , -6.24744776630280e-01 , -5.05786787773760e-01 ,  6.99970058262444e+00 , -2.09915825278410e+00 , -8.19556716328211e-01 ,  6.05819250285732e+00 , -3.22868943948837e-01 ,  8.11659603303800e-01 ,  4.87668134921795e+00 , -1.53950962576301e-01 ,  7.72932622053599e-01 ,  6.77731363834010e+00 , -3.15236176432316e-01 ,  1.95768987205017e+00 ,  6.08567942889092e+00 , -2.40995787023137e-01 ,  3.26272076327158e+00 ,  7.15626171005683e+00 , -3.60973160591484e-01 ,  4.42453550626092e+00 ,  5.30323134296638e+00 ,  1.06515657983261e+00 ,  3.36197211586406e+00 ,  4.19858937008628e+00 ,  1.00445912444389e+00 ,  3.85880668941060e+00 ,  5.85667328325878e+00 ,  2.25665290010868e+00 ,  2.95644404289031e+00 ,  5.12787474322313e+00 ,  3.51469925394693e+00 ,  2.85186916114883e+00 ,  6.26303311891066e+00 ,  4.42874399272984e+00 ,  2.28458594287792e+00 ,  3.86259944889717e+00 ,  3.61722008681940e+00 ,  2.00308558020086e+00 ,  2.85437670154951e+00 ,  4.15527002052534e+00 ,  2.40936050794665e+00 ,  3.90045897397993e+00 ,  3.13690575985605e+00 ,  7.86487238395873e-01 ,  2.75527536482980e+00 ,  3.14541374278433e+00 , -7.87345083063442e-02 ,  3.14794216985481e+00 ,  2.66173230769858e+00 , -1.51772966163117e+00 ,  1.62901901629547e+00 ,  2.28088215339071e+00 ,  4.52491085121546e-01 ,  4.34123539261918e-01 ,  2.61246940369668e+00 ,  4.19371180847241e-01 ,  2.02159602369996e+00 ,  1.10937081770796e+00 ,  1.03753735465995e+00 ,  1.29914298840967e+00 ,  1.67015904134200e-01 ,  1.66320354438444e+00 ,  2.09907830495032e+00 , -1.09321620076143e+00 ,  2.02852009135147e+00 ,  5.70115136929533e-01 ,  6.26554860319424e-01 ,  2.93222884904075e+00 , -6.10201928231757e-01 ,  3.58551350526315e-01 ,  3.21245892405136e+00 ,  1.29191109307057e+00 ,  1.43443741132798e+00 ,  3.78675801241357e+00 ,  9.17888105407320e-01 ,  1.98827097712886e+00 ,  5.05961780707725e+00 ,  2.03231605133370e+00 ,  2.78119558738282e+00 ,  5.72652950117283e+00 , -3.55886113385222e-01 ,  2.88734283041279e+00 ,  4.91775934200459e+00 , -1.11875187300532e+00 ,  3.07171926132761e+00 ,  5.89828094798470e+00 , -5.15845484680853e-01 ,  3.47100691662013e+00 ,  3.71747317327984e+00 , -1.45392488246232e+00 ,  4.47782737121568e+00 ,  3.41042470589553e+00 , -7.78176466290134e-01 ,  5.47992820638078e+00 ,  2.48863904731468e+00 , -2.75561566311572e+00 ,  3.92507785420583e+00 ,  2.71566470414495e+00 , -3.79047766038997e+00 ,  4.60435453120212e+00 ,  2.80505411222305e+00 , -2.71475155579475e+00 ,  2.65396188733802e+00 ,  2.34383594524730e+00 , -3.82384628855180e+00 ,  1.78790482718998e+00 ,  1.98676202535117e+00 , -3.33878680658610e+00 ,  9.09404778041523e-01 ,  7.60961224505685e-01 , -4.27420503934880e+00 ,  1.01820161920294e+00 ,  3.23602529439721e+00 , -5.41618360572693e+00 ,  7.13913354085080e-01 ,  3.36019291686581e+00 , -3.35650294249584e+00 ,  7.08539067358897e-01 ,  4.17056744070843e+00 , -3.66427165233763e+00 ,  5.97526421563971e-02 ,  5.44828972260972e+00 , -2.32789802423290e+00 , -2.69496964968616e-01 ,  6.13081564224639e+00 , -4.48975823213902e+00 ,  9.72572887944186e-01 ,  6.41967144798889e+00 , -5.35517941164353e+00 ,  5.26143832632194e-01 ,  7.16881479260779e+00 , -6.28316991275009e+00 ,  3.59844924398044e+00 ,  6.78880014694712e+00 , -7.05208578306713e+00 ,  4.29637881354837e+00 ,  7.51523987787603e+00 , -6.60876581954708e+00 ,  3.17549426557786e+00 ,  5.56121828157859e+00 , -4.12462545171249e+00 ,  2.25150462900518e+00 ,  6.42377680883530e+00 , -4.80017670147808e+00 ,  3.27350105220607e+00 ,  7.18885421021920e+00 , -4.00867644294528e+00 ,  4.63518651810601e+00 ,  7.28222891899726e+00 ).
+colvars:   Done calculating colvar "fitting_group1"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( 65.0336 , 6.50336 , 13.0067 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( 65.0336 , 6.50336 , 13.0067 ) to colvar "one".
+colvars: Adding total bias energy: 55.0754
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "group1".
+colvars:   Done updating colvar "group1".
+colvars:   Updating colvar "group2".
+colvars:   Done updating colvar "group2".
+colvars:   Updating colvar "fitting_group1".
+colvars:   Done updating colvar "fitting_group1".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( 65.0336 , 6.50336 , 13.0067 )
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( -5.16274 , -0.524934 , -1.40913 )
+colvars:   ( -4.42705 , -0.450131 , -1.20833 )
+colvars:   ( -4.42705 , -0.450131 , -1.20833 )
+colvars:   ( -5.89696 , -0.599587 , -1.60953 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.917827 , 0.205013 , 0.619508 )
+colvars:   ( 0.796532 , 0.276787 , 0.64378 )
+colvars:   ( 0.779458 , 0.270312 , 0.625718 )
+colvars:   ( 0.683626 , 0.27617 , 0.579018 )
+colvars:   ( 0.671614 , 0.207576 , 0.483344 )
+colvars:   ( 0.596279 , 0.354519 , 0.631041 )
+colvars:   ( 0.488129 , 0.367493 , 0.586579 )
+colvars:   ( 0.410666 , 0.466574 , 0.671062 )
+colvars:   ( 0.405005 , 0.321278 , 0.479614 )
+colvars:   ( 0.370142 , 0.277873 , 0.403628 )
+colvars:   ( 0.374551 , 0.327116 , 0.469925 )
+colvars:   ( 0.301965 , 0.282785 , 0.37137 )
+colvars:   ( 0.273716 , 0.313086 , 0.394622 )
+colvars:   ( 0.365141 , 0.182885 , 0.277732 )
+colvars:   ( 0.305738 , 0.137743 , 0.185593 )
+colvars:   ( 0.489403 , 0.146068 , 0.30043 )
+colvars:   ( 0.562844 , 0.0528577 , 0.221275 )
+colvars:   ( 0.693798 , 0.0327896 , 0.269463 )
+colvars:   ( 0.572322 , 0.019516 , 0.183448 )
+colvars:   ( 0.556398 , -0.047569 , 0.0875128 )
+colvars:   ( 0.59415 , 0.0684211 , 0.259174 )
+colvars:   ( 0.593409 , 0.0510794 , 0.236287 )
+colvars:   ( 0.631011 , 0.11748 , 0.343617 )
+colvars:   ( 0.467697 , 0.0542687 , 0.1692 )
+colvars:   ( 0.46112 , -0.00359885 , 0.0905024 )
+colvars:   ( 0.364222 , 0.120948 , 0.196968 )
+colvars:   ( 0.238198 , 0.128472 , 0.13532 )
+colvars:   ( 0.145286 , 0.215978 , 0.196053 )
+colvars:   ( 0.209143 , 0.0527886 , 0.0208062 )
+colvars:   ( 0.159573 , 0.0148266 , -0.0564587 )
+colvars:   ( 0.242394 , 0.0275118 , 0.00689564 )
+colvars:   ( 0.227683 , -0.0467331 , -0.097628 )
+colvars:   ( 0.262566 , -0.0490648 , -0.0808868 )
+colvars:   ( 0.304187 , -0.13463 , -0.168163 )
+colvars:   ( 0.259628 , -0.189678 , -0.264726 )
+colvars:   ( 0.421125 , -0.149181 , -0.120767 )
+colvars:   ( 0.499926 , -0.226355 , -0.17611 )
+colvars:   ( 0.632908 , -0.227825 , -0.102677 )
+colvars:   ( 0.452833 , -0.23214 , -0.210283 )
+colvars:   ( 0.458592 , -0.302215 , -0.297809 )
+colvars:   ( 0.403981 , -0.157695 , -0.141511 )
+colvars:   ( 0.34981 , -0.152467 , -0.165427 )
+colvars:   ( 0.333595 , -0.0639425 , -0.0599225 )
+colvars:   ( 0.224853 , -0.162649 , -0.249408 )
+colvars:   ( 0.200567 , -0.20646 , -0.319927 )
+colvars:   ( 0.0197462 , -0.21058 , -0.427704 )
+colvars:   ( -0.0724034 , -0.229736 , -0.504727 )
+colvars:   ( 0.120932 , -0.260526 , -0.435089 )
+colvars:   ( 0.141447 , -0.121215 , -0.242979 )
+colvars:   ( 0.0204675 , -0.126772 , -0.318716 )
+colvars:   ( -0.0700032 , -0.0443999 , -0.263251 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( 5.16274 , 0.524934 , 1.40913 )
+colvars:   ( 4.42705 , 0.450131 , 1.20833 )
+colvars:   ( 4.42705 , 0.450131 , 1.20833 )
+colvars:   ( 5.89696 , 0.599587 , 1.60953 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( -0.632769 , -0.0845946 , -0.36346 )
+colvars:   ( -0.570459 , -0.171467 , -0.328306 )
+colvars:   ( -0.515654 , -0.148155 , -0.266071 )
+colvars:   ( -0.53332 , -0.200104 , -0.300086 )
+colvars:   ( -0.523246 , -0.137947 , -0.270472 )
+colvars:   ( -0.510857 , -0.296917 , -0.307982 )
+colvars:   ( -0.48071 , -0.339123 , -0.291028 )
+colvars:   ( -0.461078 , -0.452097 , -0.306835 )
+colvars:   ( -0.415133 , -0.301517 , -0.213511 )
+colvars:   ( -0.412149 , -0.274719 , -0.202105 )
+colvars:   ( -0.361676 , -0.295443 , -0.15804 )
+colvars:   ( -0.298289 , -0.256263 , -0.0822212 )
+colvars:   ( -0.245472 , -0.271888 , -0.0342064 )
+colvars:   ( -0.316311 , -0.147608 , -0.0661579 )
+colvars:   ( -0.284857 , -0.116521 , -0.0248784 )
+colvars:   ( -0.369779 , -0.0874875 , -0.100853 )
+colvars:   ( -0.395238 , 0.0159218 , -0.0938873 )
+colvars:   ( -0.443644 , 0.0657222 , -0.126751 )
+colvars:   ( -0.436798 , 0.0317191 , -0.13057 )
+colvars:   ( -0.425001 , 0.0916817 , -0.0999188 )
+colvars:   ( -0.4849 , -0.025385 , -0.1967 )
+colvars:   ( -0.52338 , -0.0269441 , -0.235747 )
+colvars:   ( -0.577073 , -0.096101 , -0.311265 )
+colvars:   ( -0.472615 , -0.0581874 , -0.194693 )
+colvars:   ( -0.480674 , -0.0116573 , -0.188155 )
+colvars:   ( -0.417142 , -0.136238 , -0.163619 )
+colvars:   ( -0.360241 , -0.168837 , -0.116842 )
+colvars:   ( -0.309415 , -0.263667 , -0.0956953 )
+colvars:   ( -0.315828 , -0.0918756 , -0.0481717 )
+colvars:   ( -0.304015 , -0.0720731 , -0.0301169 )
+colvars:   ( -0.291585 , -0.0446194 , -0.00904007 )
+colvars:   ( -0.252843 , 0.0343175 , 0.0545689 )
+colvars:   ( -0.226902 , 0.0620649 , 0.0892749 )
+colvars:   ( -0.297516 , 0.125595 , 0.0384711 )
+colvars:   ( -0.270354 , 0.169814 , 0.0795739 )
+colvars:   ( -0.368075 , 0.154867 , -0.0230368 )
+colvars:   ( -0.417942 , 0.234993 , -0.0478405 )
+colvars:   ( -0.489569 , 0.258353 , -0.112274 )
+colvars:   ( -0.433723 , 0.214214 , -0.0701779 )
+colvars:   ( -0.4384 , 0.278366 , -0.0547183 )
+colvars:   ( -0.441713 , 0.123024 , -0.106822 )
+colvars:   ( -0.45292 , 0.0913699 , -0.127991 )
+colvars:   ( -0.478012 , -0.00704334 , -0.184039 )
+colvars:   ( -0.385755 , 0.0799005 , -0.0642944 )
+colvars:   ( -0.390908 , 0.107738 , -0.0607156 )
+colvars:   ( -0.217806 , 0.115143 , 0.115057 )
+colvars:   ( -0.16801 , 0.117424 , 0.16567 )
+colvars:   ( -0.241474 , 0.19112 , 0.115202 )
+colvars:   ( -0.320776 , 0.0372058 , -0.0125929 )
+colvars:   ( -0.25334 , 0.0232496 , 0.0505951 )
+colvars:   ( -0.198451 , -0.0641088 , 0.0781593 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 37.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: colvarmodule::end_of_step(), step = 37.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "group1".
+colvars:   End of step for colvar "group2".
+colvars:   End of step for colvar "fitting_group1".
+colvars: ----------------------------------------------------------------------
+colvars: Step 37, atoms_new_colvar_forces = { ( -4.87768340091064e+00 , -4.04515767829389e-01 , -1.15308077989926e+00 ), ( -4.20097681355703e+00 , -3.44810675996169e-01 , -8.92853789587307e-01 ), ( -4.27674390111940e+00 , -3.74064477872092e-01 , -9.29397030160039e-01 ), ( -5.74859063228890e+00 , -5.29958050663217e-01 , -1.39665675402575e+00 ), (  2.63803073591474e-01 ,  1.22156769296109e-01 ,  3.59647315946333e-01 ), (  5.24816274406836e+00 ,  5.82536587822630e-01 ,  1.73218869553827e+00 ), (  4.43446889915649e+00 ,  4.78500064884967e-01 ,  1.50387962233720e+00 ), ( -5.04116713926906e-02 ,  1.44761896627373e-02 ,  3.64226325004024e-01 ), (  4.41692168797072e+00 ,  4.69891932048396e-01 ,  1.47443120504272e+00 ), (  5.85495080586629e+00 ,  6.02741463937726e-01 ,  1.81105128190514e+00 ), (  1.28749576319738e-02 ,  3.16727297019153e-02 ,  3.11884909766902e-01 ), (  3.67694080954450e-03 ,  2.65227810484956e-02 ,  2.89148426393064e-01 ), (  2.82433742396482e-02 ,  4.11983291947543e-02 ,  3.60415726827408e-01 ), (  4.88294417275390e-02 ,  3.52775028285380e-02 ,  2.11573629907615e-01 ), (  2.08809568767205e-02 ,  2.12213798958254e-02 ,  1.60714878406654e-01 ), (  1.19624009465562e-01 ,  5.85808403129090e-02 ,  1.99577517515682e-01 ), (  1.67606734863712e-01 ,  6.87794743067848e-02 ,  1.27387745429499e-01 ), (  2.50153639908545e-01 ,  9.85117828115238e-02 ,  1.42711944173507e-01 ), (  1.35523380967889e-01 ,  5.12350481214440e-02 ,  5.28775171111929e-02 ), (  1.31396350884718e-01 ,  4.41127500705837e-02 , -1.24060209174162e-02 ), (  1.09250435610859e-01 ,  4.30361820912343e-02 ,  6.24736166561782e-02 ), (  7.00295966772967e-02 ,  2.41352684722350e-02 ,  5.39881366658557e-04 ), (  5.39389527876329e-02 ,  2.13794282805596e-02 ,  3.23517320504840e-02 ), ( -4.91857376580790e-03 , -3.91871398765551e-03 , -2.54927330783864e-02 ), ( -1.95537264278258e-02 , -1.52561437342837e-02 , -9.76523676273865e-02 ), ( -5.29191645627358e-02 , -1.52895085259884e-02 ,  3.33487448423313e-02 ), ( -1.22042627232472e-01 , -4.03649373402419e-02 ,  1.84780260128458e-02 ), ( -1.64129427277217e-01 , -4.76891159906219e-02 ,  1.00357565236874e-01 ), ( -1.06685087792716e-01 , -3.90869775394688e-02 , -2.73655377503504e-02 ), ( -1.44442405045796e-01 , -5.72465648154617e-02 , -8.65756363523023e-02 ), ( -4.91911623122935e-02 , -1.71076260251905e-02 , -2.14442688614674e-03 ), ( -2.51597903645701e-02 , -1.24155772310293e-02 , -4.30591764368354e-02 ), (  3.56640469890183e-02 ,  1.30001099744317e-02 ,  8.38817710329237e-03 ), (  6.67109880696493e-03 , -9.03436340479885e-03 , -1.29692238036441e-01 ), ( -1.07264236900141e-02 , -1.98631557679952e-02 , -1.85151718794343e-01 ), (  5.30498429345028e-02 ,  5.68583763969494e-03 , -1.43804083361619e-01 ), (  8.19841057638790e-02 ,  8.63734608329719e-03 , -2.23950276315525e-01 ), (  1.43339855796387e-01 ,  3.05280193383436e-02 , -2.14951039351014e-01 ), (  1.91102547580405e-02 , -1.79258075663515e-02 , -2.80461242310813e-01 ), (  2.01917810604034e-02 , -2.38489838462535e-02 , -3.52527220572662e-01 ), ( -3.77323966607108e-02 , -3.46714768692280e-02 , -2.48332802200249e-01 ), ( -1.03109504559677e-01 , -6.10975953308200e-02 , -2.93417945581451e-01 ), ( -1.44416579761663e-01 , -7.09858088855299e-02 , -2.43961250544664e-01 ), ( -1.60901994961709e-01 , -8.27484428513748e-02 , -3.13702754209035e-01 ), ( -1.90341009584740e-01 , -9.87220095142527e-02 , -3.80642732473909e-01 ), ( -1.98060257827384e-01 , -9.54375652645738e-02 , -3.12647039402676e-01 ), ( -2.40413024259414e-01 , -1.12312668677671e-01 , -3.39057144551452e-01 ), ( -1.20542203354837e-01 , -6.94060878279039e-02 , -3.19887059849072e-01 ), ( -1.79328721309453e-01 , -8.40087412672682e-02 , -2.55571471275001e-01 ), ( -2.32872144915632e-01 , -1.03522324988299e-01 , -2.68120889649633e-01 ), ( -2.68454324278848e-01 , -1.08508648212007e-01 , -1.85091323373151e-01 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 37, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 37, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: getnumatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: Executing script function "cv_getnumatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: getnumactiveatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: Executing script function "cv_getnumactiveatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: getnumactiveatomgroups
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: Executing script function "cv_getnumactiveatomgroups"
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 38
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 38, atoms_ids[size = 51] = { 0, 3, 9, 10, 5, 11, 13, 15, 19, 20, 21, 23, 25, 29, 30, 31, 33, 35, 39, 40, 41, 43, 45, 49, 50, 51, 53, 55, 59, 60, 61, 63, 65, 69, 70, 71, 73, 75, 79, 80, 81, 83, 85, 89, 90, 91, 92, 93, 96, 98, 100 }
+colvars: Step 38, atoms_refcount[size = 51] = { 5, 5, 5, 5, 3, 5, 5, 3, 5, 5, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3 }
+colvars: Step 38, atoms_masses[size = 51] = { 14.007, 12.011, 12.011, 15.999, 12.011, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011, 12.011 }
+colvars: Step 38, atoms_charges[size = 51] = { -0.62, -0.1, 0.51, -0.51, -0.27, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, 0.07, -0.27 }
+colvars: Step 38, atoms_positions[size = 51] = { (  8.14317093894644e+00 ,  4.08896312044839e-02 , -6.94074034673630e-01 ), (  6.79915554953232e+00 , -6.26358591425215e-01 , -5.00648482024885e-01 ), (  6.05664189019526e+00 , -3.20745134100653e-01 ,  8.08152838814866e-01 ), (  4.86783008030533e+00 , -1.53783739404710e-01 ,  7.77114291223269e-01 ), (  7.00280245128076e+00 , -2.10431955166301e+00 , -8.12301560120350e-01 ), (  6.77081413356385e+00 , -3.16489191537951e-01 ,  1.95566554928851e+00 ), (  6.09042903255942e+00 , -2.41832191283301e-01 ,  3.27450150043844e+00 ), (  7.15455777268900e+00 , -3.64368009262130e-01 ,  4.42964476260485e+00 ), (  5.30240708686752e+00 ,  1.06559176049868e+00 ,  3.36267156876022e+00 ), (  4.19851578554890e+00 ,  1.00567887632417e+00 ,  3.87027538926459e+00 ), (  5.85494795574971e+00 ,  2.25818027878328e+00 ,  2.95397429466817e+00 ), (  5.12894151219028e+00 ,  3.51081222301051e+00 ,  2.84796602318766e+00 ), (  6.25651104172497e+00 ,  4.42348737770058e+00 ,  2.28395674279983e+00 ), (  3.86482940974540e+00 ,  3.61409733006715e+00 ,  2.00112505416949e+00 ), (  2.85940899684290e+00 ,  4.15329639509451e+00 ,  2.40679366461416e+00 ), (  3.90134260652991e+00 ,  3.12864037947994e+00 ,  7.92276715459309e-01 ), (  2.75168903476846e+00 ,  3.15816900531727e+00 , -8.36637783985127e-02 ), (  3.15088134644206e+00 ,  2.66371529910241e+00 , -1.51168072525205e+00 ), (  1.64329947872382e+00 ,  2.28981240646360e+00 ,  4.60232743048537e-01 ), (  4.37205012745545e-01 ,  2.61165826536389e+00 ,  4.13402854761311e-01 ), (  2.01902956426518e+00 ,  1.11099376671263e+00 ,  1.03087851648227e+00 ), (  1.30247589721074e+00 ,  1.66996236220522e-01 ,  1.66484954043529e+00 ), (  2.10049357804753e+00 , -1.09293465860674e+00 ,  2.02465224144721e+00 ), (  5.69419737456688e-01 ,  6.31710122136895e-01 ,  2.93203698981679e+00 ), ( -6.13060359718318e-01 ,  3.58586951716438e-01 ,  3.21591113164397e+00 ), (  1.29439114475718e+00 ,  1.43785349181185e+00 ,  3.78848274061292e+00 ), (  9.20797541898652e-01 ,  1.99120065569285e+00 ,  5.06428037584568e+00 ), (  2.02753078233163e+00 ,  2.78476507419461e+00 ,  5.72737402297864e+00 ), ( -3.53548762271608e-01 ,  2.88518286663840e+00 ,  4.91582895443542e+00 ), ( -1.11856005523393e+00 ,  3.07192696712867e+00 ,  5.89834634168051e+00 ), ( -5.10039314731810e-01 ,  3.46253882301967e+00 ,  3.70883934610700e+00 ), ( -1.45778968098559e+00 ,  4.47925694034357e+00 ,  3.40611516463201e+00 ), ( -7.80823600930033e-01 ,  5.48788197934297e+00 ,  2.48900883811119e+00 ), ( -2.75653442102174e+00 ,  3.92373326272683e+00 ,  2.71344352115087e+00 ), ( -3.78764081932449e+00 ,  4.60859146768582e+00 ,  2.80207843552365e+00 ), ( -2.71689106242136e+00 ,  2.65629275720039e+00 ,  2.34002776499601e+00 ), ( -3.82559520576644e+00 ,  1.78086130735621e+00 ,  1.98253926344502e+00 ), ( -3.33557880736609e+00 ,  9.16245860472653e-01 ,  7.55936284692066e-01 ), ( -4.27712667888646e+00 ,  1.01613085668107e+00 ,  3.23068488381043e+00 ), ( -5.41059133652115e+00 ,  7.07727173253667e-01 ,  3.36442996647586e+00 ), ( -3.35326897579306e+00 ,  7.03632051594981e-01 ,  4.17412371401115e+00 ), ( -3.66405677339002e+00 ,  5.72022654159407e-02 ,  5.44074247495913e+00 ), ( -2.31878068856242e+00 , -2.62545144025280e-01 ,  6.13429257677787e+00 ), ( -4.48660725424403e+00 ,  9.80719072148375e-01 ,  6.41884769219465e+00 ), ( -5.35522444998312e+00 ,  5.18816914467423e-01 ,  7.16421765555230e+00 ), ( -6.27676603331432e+00 ,  3.59741614456411e+00 ,  6.79870257878442e+00 ), ( -7.05699416041304e+00 ,  4.29354567185494e+00 ,  7.51231065273461e+00 ), ( -6.60868744415733e+00 ,  3.17788655378310e+00 ,  5.56375294870633e+00 ), ( -4.12940671412453e+00 ,  2.25193559988155e+00 ,  6.42620273683433e+00 ), ( -4.79690111728020e+00 ,  3.26920090813837e+00 ,  7.18054781522804e+00 ), ( -4.00988745505869e+00 ,  4.64496165010535e+00 ,  7.28260882698680e+00 ) }
+colvars: Step 38, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 38, atom_groups_ids[size = 0] = 
+colvars: Step 38, atom_groups_refcount[size = 0] = 
+colvars: Step 38, atom_groups_masses[size = 0] = 
+colvars: Step 38, atom_groups_charges[size = 0] = 
+colvars: Step 38, atom_groups_coms[size = 0] = 
+colvars: Step 38, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 38, volmaps_ids[size = 0] = 
+colvars: Step 38, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 38
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   [3/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = group2, cvc = 0
+colvars:   [1/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = group1, cvc = 0
+colvars:   [2/4]: calc_colvars_items_smp(), first = 3, last = 3, cv = fitting_group1, cvc = 0
+colvars:   Calculating colvar "fitting_group1", components 0 through 1.
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar "group1", components 0 through 1.
+colvars:   Calculating colvar "group2", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar components.
+colvars:     Colvar component no. 1 within colvar "group1" has value (  8.14317093894644e+00 ,  4.08896312044839e-02 , -6.94074034673630e-01 ,  6.79915554953232e+00 , -6.26358591425215e-01 , -5.00648482024885e-01 ,  6.05664189019526e+00 , -3.20745134100653e-01 ,  8.08152838814866e-01 ,  4.86783008030533e+00 , -1.53783739404710e-01 ,  7.77114291223269e-01 ).
+colvars:   Calculating gradients of colvar "group1".
+colvars:     Done calculating gradients of colvar "group1".
+colvars:   Done calculating colvar "group1".
+colvars:     Colvar component no. 1 within colvar "group2" has value (  6.77081413356385e+00 , -3.16489191537951e-01 ,  1.95566554928851e+00 ,  6.09042903255942e+00 , -2.41832191283301e-01 ,  3.27450150043844e+00 ,  5.30240708686752e+00 ,  1.06559176049868e+00 ,  3.36267156876022e+00 ,  4.19851578554890e+00 ,  1.00567887632417e+00 ,  3.87027538926459e+00 ).
+colvars:     Colvar component no. 1 within colvar "one" has value ( -2.78392072118256e-01 , -1.83593331534544e-02 ,  9.60292033221074e-01 ).
+colvars:   Calculating gradients of colvar "one".
+colvars:     Calculating fit gradients.
+colvars:   Calculating gradients of colvar "group2".
+colvars:     Colvar component no. 1 within colvar "fitting_group1" has value (  8.14317093894644e+00 ,  4.08896312044839e-02 , -6.94074034673630e-01 ,  6.79915554953232e+00 , -6.26358591425215e-01 , -5.00648482024885e-01 ,  7.00280245128076e+00 , -2.10431955166301e+00 , -8.12301560120350e-01 ,  6.05664189019526e+00 , -3.20745134100653e-01 ,  8.08152838814866e-01 ,  4.86783008030533e+00 , -1.53783739404710e-01 ,  7.77114291223269e-01 ,  6.77081413356385e+00 , -3.16489191537951e-01 ,  1.95566554928851e+00 ,  6.09042903255942e+00 , -2.41832191283301e-01 ,  3.27450150043844e+00 ,  7.15455777268900e+00 , -3.64368009262130e-01 ,  4.42964476260485e+00 ,  5.30240708686752e+00 ,  1.06559176049868e+00 ,  3.36267156876022e+00 ,  4.19851578554890e+00 ,  1.00567887632417e+00 ,  3.87027538926459e+00 ,  5.85494795574971e+00 ,  2.25818027878328e+00 ,  2.95397429466817e+00 ,  5.12894151219028e+00 ,  3.51081222301051e+00 ,  2.84796602318766e+00 ,  6.25651104172497e+00 ,  4.42348737770058e+00 ,  2.28395674279983e+00 ,  3.86482940974540e+00 ,  3.61409733006715e+00 ,  2.00112505416949e+00 ,  2.85940899684290e+00 ,  4.15329639509451e+00 ,  2.40679366461416e+00 ,  3.90134260652991e+00 ,  3.12864037947994e+00 ,  7.92276715459309e-01 ,  2.75168903476846e+00 ,  3.15816900531727e+00 , -8.36637783985127e-02 ,  3.15088134644206e+00 ,  2.66371529910241e+00 , -1.51168072525205e+00 ,  1.64329947872382e+00 ,  2.28981240646360e+00 ,  4.60232743048537e-01 ,  4.37205012745545e-01 ,  2.61165826536389e+00 ,  4.13402854761311e-01 ,  2.01902956426518e+00 ,  1.11099376671263e+00 ,  1.03087851648227e+00 ,  1.30247589721074e+00 ,  1.66996236220522e-01 ,  1.66484954043529e+00 ,  2.10049357804753e+00 , -1.09293465860674e+00 ,  2.02465224144721e+00 ,  5.69419737456688e-01 ,  6.31710122136895e-01 ,  2.93203698981679e+00 , -6.13060359718318e-01 ,  3.58586951716438e-01 ,  3.21591113164397e+00 ,  1.29439114475718e+00 ,  1.43785349181185e+00 ,  3.78848274061292e+00 ,  9.20797541898652e-01 ,  1.99120065569285e+00 ,  5.06428037584568e+00 ,  2.02753078233163e+00 ,  2.78476507419461e+00 ,  5.72737402297864e+00 , -3.53548762271608e-01 ,  2.88518286663840e+00 ,  4.91582895443542e+00 , -1.11856005523393e+00 ,  3.07192696712867e+00 ,  5.89834634168051e+00 , -5.10039314731810e-01 ,  3.46253882301967e+00 ,  3.70883934610700e+00 , -1.45778968098559e+00 ,  4.47925694034357e+00 ,  3.40611516463201e+00 , -7.80823600930033e-01 ,  5.48788197934297e+00 ,  2.48900883811119e+00 , -2.75653442102174e+00 ,  3.92373326272683e+00 ,  2.71344352115087e+00 , -3.78764081932449e+00 ,  4.60859146768582e+00 ,  2.80207843552365e+00 , -2.71689106242136e+00 ,  2.65629275720039e+00 ,  2.34002776499601e+00 , -3.82559520576644e+00 ,  1.78086130735621e+00 ,  1.98253926344502e+00 , -3.33557880736609e+00 ,  9.16245860472653e-01 ,  7.55936284692066e-01 , -4.27712667888646e+00 ,  1.01613085668107e+00 ,  3.23068488381043e+00 , -5.41059133652115e+00 ,  7.07727173253667e-01 ,  3.36442996647586e+00 , -3.35326897579306e+00 ,  7.03632051594981e-01 ,  4.17412371401115e+00 , -3.66405677339002e+00 ,  5.72022654159407e-02 ,  5.44074247495913e+00 , -2.31878068856242e+00 , -2.62545144025280e-01 ,  6.13429257677787e+00 , -4.48660725424403e+00 ,  9.80719072148375e-01 ,  6.41884769219465e+00 , -5.35522444998312e+00 ,  5.18816914467423e-01 ,  7.16421765555230e+00 , -6.27676603331432e+00 ,  3.59741614456411e+00 ,  6.79870257878442e+00 , -7.05699416041304e+00 ,  4.29354567185494e+00 ,  7.51231065273461e+00 , -6.60868744415733e+00 ,  3.17788655378310e+00 ,  5.56375294870633e+00 , -4.12940671412453e+00 ,  2.25193559988155e+00 ,  6.42620273683433e+00 , -4.79690111728020e+00 ,  3.26920090813837e+00 ,  7.18054781522804e+00 , -4.00988745505869e+00 ,  4.64496165010535e+00 ,  7.28260882698680e+00 ).
+colvars:     Done calculating gradients of colvar "group2".
+colvars:   Done calculating colvar "group2".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:   Calculating gradients of colvar "fitting_group1".
+colvars:     Done calculating gradients of colvar "fitting_group1".
+colvars:   Done calculating colvar "fitting_group1".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Calculating fit gradients.
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value ( -2.78392072118256e-01 , -1.83593331534544e-02 ,  9.60292033221074e-01 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "group1"'s properties.
+colvars:   Colvar "group1" has value (  8.14317093894644e+00 ,  4.08896312044839e-02 , -6.94074034673630e-01 ,  6.79915554953232e+00 , -6.26358591425215e-01 , -5.00648482024885e-01 ,  6.05664189019526e+00 , -3.20745134100653e-01 ,  8.08152838814866e-01 ,  4.86783008030533e+00 , -1.53783739404710e-01 ,  7.77114291223269e-01 ).
+colvars:   Done calculating colvar "group1"'s properties.
+colvars:   Calculating colvar "group2"'s properties.
+colvars:   Colvar "group2" has value (  6.77081413356385e+00 , -3.16489191537951e-01 ,  1.95566554928851e+00 ,  6.09042903255942e+00 , -2.41832191283301e-01 ,  3.27450150043844e+00 ,  5.30240708686752e+00 ,  1.06559176049868e+00 ,  3.36267156876022e+00 ,  4.19851578554890e+00 ,  1.00567887632417e+00 ,  3.87027538926459e+00 ).
+colvars:   Done calculating colvar "group2"'s properties.
+colvars:   Calculating colvar "fitting_group1"'s properties.
+colvars:   Colvar "fitting_group1" has value (  8.14317093894644e+00 ,  4.08896312044839e-02 , -6.94074034673630e-01 ,  6.79915554953232e+00 , -6.26358591425215e-01 , -5.00648482024885e-01 ,  7.00280245128076e+00 , -2.10431955166301e+00 , -8.12301560120350e-01 ,  6.05664189019526e+00 , -3.20745134100653e-01 ,  8.08152838814866e-01 ,  4.86783008030533e+00 , -1.53783739404710e-01 ,  7.77114291223269e-01 ,  6.77081413356385e+00 , -3.16489191537951e-01 ,  1.95566554928851e+00 ,  6.09042903255942e+00 , -2.41832191283301e-01 ,  3.27450150043844e+00 ,  7.15455777268900e+00 , -3.64368009262130e-01 ,  4.42964476260485e+00 ,  5.30240708686752e+00 ,  1.06559176049868e+00 ,  3.36267156876022e+00 ,  4.19851578554890e+00 ,  1.00567887632417e+00 ,  3.87027538926459e+00 ,  5.85494795574971e+00 ,  2.25818027878328e+00 ,  2.95397429466817e+00 ,  5.12894151219028e+00 ,  3.51081222301051e+00 ,  2.84796602318766e+00 ,  6.25651104172497e+00 ,  4.42348737770058e+00 ,  2.28395674279983e+00 ,  3.86482940974540e+00 ,  3.61409733006715e+00 ,  2.00112505416949e+00 ,  2.85940899684290e+00 ,  4.15329639509451e+00 ,  2.40679366461416e+00 ,  3.90134260652991e+00 ,  3.12864037947994e+00 ,  7.92276715459309e-01 ,  2.75168903476846e+00 ,  3.15816900531727e+00 , -8.36637783985127e-02 ,  3.15088134644206e+00 ,  2.66371529910241e+00 , -1.51168072525205e+00 ,  1.64329947872382e+00 ,  2.28981240646360e+00 ,  4.60232743048537e-01 ,  4.37205012745545e-01 ,  2.61165826536389e+00 ,  4.13402854761311e-01 ,  2.01902956426518e+00 ,  1.11099376671263e+00 ,  1.03087851648227e+00 ,  1.30247589721074e+00 ,  1.66996236220522e-01 ,  1.66484954043529e+00 ,  2.10049357804753e+00 , -1.09293465860674e+00 ,  2.02465224144721e+00 ,  5.69419737456688e-01 ,  6.31710122136895e-01 ,  2.93203698981679e+00 , -6.13060359718318e-01 ,  3.58586951716438e-01 ,  3.21591113164397e+00 ,  1.29439114475718e+00 ,  1.43785349181185e+00 ,  3.78848274061292e+00 ,  9.20797541898652e-01 ,  1.99120065569285e+00 ,  5.06428037584568e+00 ,  2.02753078233163e+00 ,  2.78476507419461e+00 ,  5.72737402297864e+00 , -3.53548762271608e-01 ,  2.88518286663840e+00 ,  4.91582895443542e+00 , -1.11856005523393e+00 ,  3.07192696712867e+00 ,  5.89834634168051e+00 , -5.10039314731810e-01 ,  3.46253882301967e+00 ,  3.70883934610700e+00 , -1.45778968098559e+00 ,  4.47925694034357e+00 ,  3.40611516463201e+00 , -7.80823600930033e-01 ,  5.48788197934297e+00 ,  2.48900883811119e+00 , -2.75653442102174e+00 ,  3.92373326272683e+00 ,  2.71344352115087e+00 , -3.78764081932449e+00 ,  4.60859146768582e+00 ,  2.80207843552365e+00 , -2.71689106242136e+00 ,  2.65629275720039e+00 ,  2.34002776499601e+00 , -3.82559520576644e+00 ,  1.78086130735621e+00 ,  1.98253926344502e+00 , -3.33557880736609e+00 ,  9.16245860472653e-01 ,  7.55936284692066e-01 , -4.27712667888646e+00 ,  1.01613085668107e+00 ,  3.23068488381043e+00 , -5.41059133652115e+00 ,  7.07727173253667e-01 ,  3.36442996647586e+00 , -3.35326897579306e+00 ,  7.03632051594981e-01 ,  4.17412371401115e+00 , -3.66405677339002e+00 ,  5.72022654159407e-02 ,  5.44074247495913e+00 , -2.31878068856242e+00 , -2.62545144025280e-01 ,  6.13429257677787e+00 , -4.48660725424403e+00 ,  9.80719072148375e-01 ,  6.41884769219465e+00 , -5.35522444998312e+00 ,  5.18816914467423e-01 ,  7.16421765555230e+00 , -6.27676603331432e+00 ,  3.59741614456411e+00 ,  6.79870257878442e+00 , -7.05699416041304e+00 ,  4.29354567185494e+00 ,  7.51231065273461e+00 , -6.60868744415733e+00 ,  3.17788655378310e+00 ,  5.56375294870633e+00 , -4.12940671412453e+00 ,  2.25193559988155e+00 ,  6.42620273683433e+00 , -4.79690111728020e+00 ,  3.26920090813837e+00 ,  7.18054781522804e+00 , -4.00988745505869e+00 ,  4.64496165010535e+00 ,  7.28260882698680e+00 ).
+colvars:   Done calculating colvar "fitting_group1"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( 64.9214 , 6.49214 , 12.9843 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( 64.9214 , 6.49214 , 12.9843 ) to colvar "one".
+colvars: Adding total bias energy: 54.9095
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "group1".
+colvars:   Done updating colvar "group1".
+colvars:   Updating colvar "group2".
+colvars:   Done updating colvar "group2".
+colvars:   Updating colvar "fitting_group1".
+colvars:   Done updating colvar "fitting_group1".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( 64.9214 , 6.49214 , 12.9843 )
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( -5.15671 , -0.521 , -1.39471 )
+colvars:   ( -4.42188 , -0.446758 , -1.19596 )
+colvars:   ( -4.42188 , -0.446758 , -1.19596 )
+colvars:   ( -5.89007 , -0.595094 , -1.59306 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.915026 , 0.204804 , 0.615756 )
+colvars:   ( 0.794237 , 0.276235 , 0.639946 )
+colvars:   ( 0.777132 , 0.269875 , 0.622065 )
+colvars:   ( 0.681862 , 0.275456 , 0.575502 )
+colvars:   ( 0.669903 , 0.207071 , 0.480315 )
+colvars:   ( 0.594926 , 0.353422 , 0.627253 )
+colvars:   ( 0.487295 , 0.366185 , 0.583 )
+colvars:   ( 0.410193 , 0.464833 , 0.66705 )
+colvars:   ( 0.404481 , 0.320085 , 0.476634 )
+colvars:   ( 0.369808 , 0.276742 , 0.40101 )
+colvars:   ( 0.37407 , 0.325966 , 0.467073 )
+colvars:   ( 0.301743 , 0.281763 , 0.369079 )
+colvars:   ( 0.273521 , 0.312035 , 0.392296 )
+colvars:   ( 0.364631 , 0.182269 , 0.275913 )
+colvars:   ( 0.305487 , 0.137209 , 0.184252 )
+colvars:   ( 0.488345 , 0.145716 , 0.298478 )
+colvars:   ( 0.561458 , 0.0528961 , 0.219716 )
+colvars:   ( 0.691812 , 0.033067 , 0.267658 )
+colvars:   ( 0.570984 , 0.0195775 , 0.182005 )
+colvars:   ( 0.555131 , -0.0473077 , 0.0865582 )
+colvars:   ( 0.592796 , 0.0682641 , 0.25728 )
+colvars:   ( 0.59215 , 0.0508806 , 0.234434 )
+colvars:   ( 0.629659 , 0.117031 , 0.341156 )
+colvars:   ( 0.467005 , 0.0539005 , 0.167695 )
+colvars:   ( 0.460492 , -0.003823 , 0.0893691 )
+colvars:   ( 0.363957 , 0.120276 , 0.195362 )
+colvars:   ( 0.238489 , 0.127632 , 0.134046 )
+colvars:   ( 0.145952 , 0.214781 , 0.194513 )
+colvars:   ( 0.209502 , 0.0522239 , 0.0201649 )
+colvars:   ( 0.160181 , 0.0142961 , -0.056726 )
+colvars:   ( 0.242521 , 0.0271589 , 0.00638947 )
+colvars:   ( 0.227813 , -0.046796 , -0.0975526 )
+colvars:   ( 0.262448 , -0.0489789 , -0.0808242 )
+colvars:   ( 0.304017 , -0.134358 , -0.167772 )
+colvars:   ( 0.259647 , -0.18927 , -0.263833 )
+colvars:   ( 0.420481 , -0.148772 , -0.120668 )
+colvars:   ( 0.498979 , -0.225653 , -0.175778 )
+colvars:   ( 0.631401 , -0.226993 , -0.102759 )
+colvars:   ( 0.452179 , -0.231564 , -0.209841 )
+colvars:   ( 0.457929 , -0.301422 , -0.296937 )
+colvars:   ( 0.4036 , -0.157478 , -0.141456 )
+colvars:   ( 0.349749 , -0.152416 , -0.165308 )
+colvars:   ( 0.333665 , -0.0642611 , -0.0603849 )
+colvars:   ( 0.225321 , -0.162684 , -0.248828 )
+colvars:   ( 0.201186 , -0.206427 , -0.319021 )
+colvars:   ( 0.0209552 , -0.210521 , -0.426057 )
+colvars:   ( -0.0708031 , -0.229704 , -0.502663 )
+colvars:   ( 0.121652 , -0.260143 , -0.433385 )
+colvars:   ( 0.142214 , -0.121407 , -0.242362 )
+colvars:   ( 0.0217403 , -0.127056 , -0.317675 )
+colvars:   ( -0.068376 , -0.045008 , -0.262441 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( 5.15671 , 0.521 , 1.39471 )
+colvars:   ( 4.42188 , 0.446758 , 1.19596 )
+colvars:   ( 4.42188 , 0.446758 , 1.19596 )
+colvars:   ( 5.89007 , 0.595094 , 1.59306 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( -0.630429 , -0.0845273 , -0.360072 )
+colvars:   ( -0.568538 , -0.171096 , -0.324869 )
+colvars:   ( -0.513695 , -0.147894 , -0.262806 )
+colvars:   ( -0.531834 , -0.199563 , -0.296926 )
+colvars:   ( -0.521793 , -0.137569 , -0.267722 )
+colvars:   ( -0.50972 , -0.296038 , -0.3046 )
+colvars:   ( -0.48 , -0.338036 , -0.287827 )
+colvars:   ( -0.460679 , -0.450637 , -0.303278 )
+colvars:   ( -0.414663 , -0.300509 , -0.210834 )
+colvars:   ( -0.411831 , -0.273742 , -0.199729 )
+colvars:   ( -0.361231 , -0.294481 , -0.155489 )
+colvars:   ( -0.29804 , -0.255395 , -0.0801613 )
+colvars:   ( -0.24524 , -0.27101 , -0.0321365 )
+colvars:   ( -0.315813 , -0.147085 , -0.0644872 )
+colvars:   ( -0.284563 , -0.116047 , -0.023617 )
+colvars:   ( -0.36883 , -0.087212 , -0.0990548 )
+colvars:   ( -0.394008 , 0.0158627 , -0.0924098 )
+colvars:   ( -0.441922 , 0.0654288 , -0.125055 )
+colvars:   ( -0.435614 , 0.0316587 , -0.129174 )
+colvars:   ( -0.423864 , 0.0914666 , -0.0989346 )
+colvars:   ( -0.483718 , -0.0252596 , -0.19491 )
+colvars:   ( -0.522283 , -0.026765 , -0.233976 )
+colvars:   ( -0.575918 , -0.0957166 , -0.308966 )
+colvars:   ( -0.471982 , -0.0578329 , -0.193227 )
+colvars:   ( -0.480087 , -0.0114083 , -0.186996 )
+colvars:   ( -0.416861 , -0.135617 , -0.162087 )
+colvars:   ( -0.360413 , -0.168045 , -0.115605 )
+colvars:   ( -0.309902 , -0.26257 , -0.0942516 )
+colvars:   ( -0.316038 , -0.0913079 , -0.0474786 )
+colvars:   ( -0.304426 , -0.0715114 , -0.0297389 )
+colvars:   ( -0.291593 , -0.0442496 , -0.00847057 )
+colvars:   ( -0.252836 , 0.0344464 , 0.0546381 )
+colvars:   ( -0.226682 , 0.0620436 , 0.0893434 )
+colvars:   ( -0.297256 , 0.125443 , 0.0382911 )
+colvars:   ( -0.270239 , 0.169565 , 0.0789661 )
+colvars:   ( -0.367433 , 0.154579 , -0.0229498 )
+colvars:   ( -0.417047 , 0.234457 , -0.047931 )
+colvars:   ( -0.488221 , 0.257681 , -0.111996 )
+colvars:   ( -0.433075 , 0.213812 , -0.0703527 )
+colvars:   ( -0.437736 , 0.277793 , -0.0552503 )
+colvars:   ( -0.441305 , 0.122936 , -0.106668 )
+colvars:   ( -0.452781 , 0.0914478 , -0.127884 )
+colvars:   ( -0.477999 , -0.00665133 , -0.183436 )
+colvars:   ( -0.386042 , 0.0800796 , -0.0645949 )
+colvars:   ( -0.391316 , 0.10788 , -0.0612847 )
+colvars:   ( -0.21867 , 0.115271 , 0.113808 )
+colvars:   ( -0.169187 , 0.117597 , 0.164057 )
+colvars:   ( -0.241929 , 0.19095 , 0.113911 )
+colvars:   ( -0.321304 , 0.0375202 , -0.0129455 )
+colvars:   ( -0.254275 , 0.0236664 , 0.0498664 )
+colvars:   ( -0.199682 , -0.0634162 , 0.0776055 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 38.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: colvarmodule::end_of_step(), step = 38.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "group1".
+colvars:   End of step for colvar "group2".
+colvars:   End of step for colvar "fitting_group1".
+colvars: ----------------------------------------------------------------------
+colvars: Step 38, atoms_new_colvar_forces = { ( -4.87211628471813e+00 , -4.00723696435930e-01 , -1.13902559685542e+00 ), ( -4.19618112062730e+00 , -3.41618652775116e-01 , -8.80886640494536e-01 ), ( -4.27185249304519e+00 , -3.70864683261145e-01 , -9.17387542307019e-01 ), ( -5.74196285124811e+00 , -5.25592613345036e-01 , -1.38046516841937e+00 ), (  2.63436695172010e-01 ,  1.21980183873108e-01 ,  3.59258822687694e-01 ), (  5.24191905370620e+00 ,  5.78383900025139e-01 ,  1.71736382057580e+00 ), (  4.42917469889649e+00 ,  4.74906575536316e-01 ,  1.49113614173051e+00 ), ( -5.04856316323478e-02 ,  1.41960855031390e-02 ,  3.63771460263893e-01 ), (  4.41169880812001e+00 ,  4.66333549843916e-01 ,  1.46176418728760e+00 ), (  5.84804936609122e+00 ,  5.98093948311445e-01 ,  1.79433848850076e+00 ), (  1.28390258135648e-02 ,  3.14849985990572e-02 ,  3.11583875992712e-01 ), (  3.70289354056513e-03 ,  2.63682143155367e-02 ,  2.88917857719304e-01 ), (  2.82811857352332e-02 ,  4.10250507590758e-02 ,  3.60159740153088e-01 ), (  4.88172382287936e-02 ,  3.51842526209211e-02 ,  2.11425482513839e-01 ), (  2.09242125707623e-02 ,  2.11614057207995e-02 ,  1.60635538220059e-01 ), (  1.19514499385215e-01 ,  5.85038153619524e-02 ,  1.99423621621964e-01 ), (  1.67449994282037e-01 ,  6.87587757502283e-02 ,  1.27305729225293e-01 ), (  2.49890063073903e-01 ,  9.84957788584253e-02 ,  1.42603323462884e-01 ), (  1.35370312059017e-01 ,  5.12361986108216e-02 ,  5.28306435895485e-02 ), (  1.31266286226148e-01 ,  4.41588078367218e-02 , -1.23764059304486e-02 ), (  1.09077979208189e-01 ,  4.30045041094490e-02 ,  6.23702845380885e-02 ), (  6.98669807188264e-02 ,  2.41156230644165e-02 ,  4.58514556624962e-04 ), (  5.37408900422847e-02 ,  2.13144634124023e-02 ,  3.21895567314332e-02 ), ( -4.97680321526328e-03 , -3.93239731200813e-03 , -2.55318716107590e-02 ), ( -1.95955224962919e-02 , -1.52313040682568e-02 , -9.76268191527637e-02 ), ( -5.29038951167375e-02 , -1.53404889564458e-02 ,  3.32752471439421e-02 ), ( -1.21924401426481e-01 , -4.04128727814948e-02 ,  1.84417597620489e-02 ), ( -1.63949746135120e-01 , -4.77886697639920e-02 ,  1.00261047281662e-01 ), ( -1.06536103855439e-01 , -3.90839635592086e-02 , -2.73137530310096e-02 ), ( -1.44244684364032e-01 , -5.72153615265834e-02 , -8.64648961120009e-02 ), ( -4.90722160147482e-02 , -1.70907738552945e-02 , -2.08109649362115e-03 ), ( -2.50223025757974e-02 , -1.23496395013128e-02 , -4.29145362918981e-02 ), (  3.57661110053366e-02 ,  1.30647037335049e-02 ,  8.51922866820989e-03 ), (  6.76096283443661e-03 , -8.91549215319049e-03 , -1.29480937298523e-01 ), ( -1.05922023196020e-02 , -1.97054936783417e-02 , -1.84866633030489e-01 ), (  5.30483383961673e-02 ,  5.80712809585909e-03 , -1.43617788492431e-01 ), (  8.19320773382444e-02 ,  8.80446263001067e-03 , -2.23709166098813e-01 ), (  1.43180098258807e-01 ,  3.06878669656324e-02 , -2.14755093475696e-01 ), (  1.91042482792362e-02 , -1.77513282747287e-02 , -2.80193948256684e-01 ), (  2.01924497840280e-02 , -2.36289028306198e-02 , -3.52187475693729e-01 ), ( -3.77047905553755e-02 , -3.45422233218000e-02 , -2.48124399881779e-01 ), ( -1.03032000452791e-01 , -6.09677714260224e-02 , -2.93192620152274e-01 ), ( -1.44334266803832e-01 , -7.09124683497476e-02 , -2.43821262073845e-01 ), ( -1.60721410136378e-01 , -8.26042071975248e-02 , -3.13422711508172e-01 ), ( -1.90130730016332e-01 , -9.85472626624001e-02 , -3.80306128235332e-01 ), ( -1.97715174740678e-01 , -9.52501299041566e-02 , -3.12248973167422e-01 ), ( -2.39990125847505e-01 , -1.12106974818264e-01 , -3.38606393215890e-01 ), ( -1.20276516750188e-01 , -6.91926694174377e-02 , -3.19474183656651e-01 ), ( -1.79090329393824e-01 , -8.38868210874086e-02 , -2.55307785632367e-01 ), ( -2.32535036301363e-01 , -1.03389308783731e-01 , -2.67808995162089e-01 ), ( -2.68057828977866e-01 , -1.08424122490680e-01 , -1.84835550495924e-01 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 38, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 38, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: getnumatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: Executing script function "cv_getnumatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: getnumactiveatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: Executing script function "cv_getnumactiveatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: getnumactiveatomgroups
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: Executing script function "cv_getnumactiveatomgroups"
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 39
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 39, atoms_ids[size = 51] = { 0, 3, 9, 10, 5, 11, 13, 15, 19, 20, 21, 23, 25, 29, 30, 31, 33, 35, 39, 40, 41, 43, 45, 49, 50, 51, 53, 55, 59, 60, 61, 63, 65, 69, 70, 71, 73, 75, 79, 80, 81, 83, 85, 89, 90, 91, 92, 93, 96, 98, 100 }
+colvars: Step 39, atoms_refcount[size = 51] = { 5, 5, 5, 5, 3, 5, 5, 3, 5, 5, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3 }
+colvars: Step 39, atoms_masses[size = 51] = { 14.007, 12.011, 12.011, 15.999, 12.011, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011, 12.011 }
+colvars: Step 39, atoms_charges[size = 51] = { -0.62, -0.1, 0.51, -0.51, -0.27, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, 0.07, -0.27 }
+colvars: Step 39, atoms_positions[size = 51] = { (  8.12916085201023e+00 ,  3.99746824480268e-02 , -6.91109433383504e-01 ), (  6.79253237316532e+00 , -6.27052911201560e-01 , -4.95075049659964e-01 ), (  6.05648010968517e+00 , -3.19973529610401e-01 ,  8.04110865515096e-01 ), (  4.85799124682764e+00 , -1.53341294884784e-01 ,  7.81284309442242e-01 ), (  7.00633405239422e+00 , -2.10960632604147e+00 , -8.05366496954219e-01 ), (  6.76395834944810e+00 , -3.17151223564478e-01 ,  1.95395349460530e+00 ), (  6.09678450766290e+00 , -2.42324307098027e-01 ,  3.28479282127207e+00 ), (  7.15209468106941e+00 , -3.67624117504530e-01 ,  4.43478070280023e+00 ), (  5.30221500875152e+00 ,  1.06623489201134e+00 ,  3.36444902266742e+00 ), (  4.19816458364542e+00 ,  1.00729488136564e+00 ,  3.88164939576731e+00 ), (  5.85248794713263e+00 ,  2.25938076251533e+00 ,  2.95153690628167e+00 ), (  5.13075591770814e+00 ,  3.50792385890992e+00 ,  2.84425719233370e+00 ), (  6.24995676938641e+00 ,  4.41880966581118e+00 ,  2.28256973292094e+00 ), (  3.86783704089829e+00 ,  3.61096286566776e+00 ,  1.99970444568263e+00 ), (  2.86406518132278e+00 ,  4.15145858317519e+00 ,  2.40459705297965e+00 ), (  3.90250111205385e+00 ,  3.12041888120911e+00 ,  7.97223726672285e-01 ), (  2.74882732907450e+00 ,  3.17112421441466e+00 , -8.93440550655717e-02 ), (  3.15343423214524e+00 ,  2.66497450487673e+00 , -1.50593128968213e+00 ), (  1.65563470587165e+00 ,  2.29806247818938e+00 ,  4.68317536017901e-01 ), (  4.40964171499351e-01 ,  2.61077705421038e+00 ,  4.07537300936663e-01 ), (  2.01821656468275e+00 ,  1.11484345357438e+00 ,  1.02272875349485e+00 ), (  1.30314111019426e+00 ,  1.65390561871593e-01 ,  1.66780700656013e+00 ), (  2.10196684283618e+00 , -1.09273041986010e+00 ,  2.02048684397801e+00 ), (  5.68768745235939e-01 ,  6.37675112563199e-01 ,  2.93317291449566e+00 ), ( -6.15407244554440e-01 ,  3.58633018326628e-01 ,  3.21889462115816e+00 ), (  1.29725121846989e+00 ,  1.44057397906235e+00 ,  3.78929213200849e+00 ), (  9.22284891708561e-01 ,  1.99418215931574e+00 ,  5.06879541844135e+00 ), (  2.02425336785241e+00 ,  2.78863082044487e+00 ,  5.72865046142383e+00 ), ( -3.50745637122294e-01 ,  2.88297630164963e+00 ,  4.91528578031121e+00 ), ( -1.11796558039258e+00 ,  3.07208771619379e+00 ,  5.89741374769812e+00 ), ( -5.04511543035556e-01 ,  3.45375176842667e+00 ,  3.70025979089654e+00 ), ( -1.46271168084986e+00 ,  4.48061232010830e+00 ,  3.40090560148433e+00 ), ( -7.82655702934262e-01 ,  5.49608057962156e+00 ,  2.48906287015350e+00 ), ( -2.75732186737653e+00 ,  3.92368967871629e+00 ,  2.71365369477263e+00 ), ( -3.78458343707577e+00 ,  4.61231149268170e+00 ,  2.79858191461417e+00 ), ( -2.71894607481113e+00 ,  2.65757022140094e+00 ,  2.33528904277398e+00 ), ( -3.82655594542095e+00 ,  1.77465596273868e+00 ,  1.97811982989606e+00 ), ( -3.33228499826833e+00 ,  9.23271479562673e-01 ,  7.51560398602594e-01 ), ( -4.27837901996573e+00 ,  1.01409445679621e+00 ,  3.22486448462943e+00 ), ( -5.40640346925876e+00 ,  7.01227576936707e-01 ,  3.36893858932527e+00 ), ( -3.35031899401458e+00 ,  6.98990237021571e-01 ,  4.17727305723755e+00 ), ( -3.66396349938553e+00 ,  5.54480758973155e-02 ,  5.43394610861833e+00 ), ( -2.30961179465269e+00 , -2.56192852805586e-01 ,  6.13821204626671e+00 ), ( -4.48260742619145e+00 ,  9.87280925201492e-01 ,  6.41770665300712e+00 ), ( -5.35519490384767e+00 ,  5.11685830996736e-01 ,  7.15944361716923e+00 ), ( -6.27075576476656e+00 ,  3.59744071828715e+00 ,  6.80904286805965e+00 ), ( -7.06111641476086e+00 ,  4.28993179367045e+00 ,  7.50860544772823e+00 ), ( -6.60920715895394e+00 ,  3.18018769892193e+00 ,  5.56622814477778e+00 ), ( -4.13434129069484e+00 ,  2.25326223610649e+00 ,  6.42784705590425e+00 ), ( -4.79416589340515e+00 ,  3.26535481052450e+00 ,  7.17347846350296e+00 ), ( -4.01123229986279e+00 ,  4.65336809852236e+00 ,  7.28272173761062e+00 ) }
+colvars: Step 39, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 39, atom_groups_ids[size = 0] = 
+colvars: Step 39, atom_groups_refcount[size = 0] = 
+colvars: Step 39, atom_groups_masses[size = 0] = 
+colvars: Step 39, atom_groups_charges[size = 0] = 
+colvars: Step 39, atom_groups_coms[size = 0] = 
+colvars: Step 39, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 39, volmaps_ids[size = 0] = 
+colvars: Step 39, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 39
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   [1/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = group1, cvc = 0
+colvars:   Calculating colvar "group1", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar components.
+colvars:   [3/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = group2, cvc = 0
+colvars:     Colvar component no. 1 within colvar "group1" has value (  8.12916085201023e+00 ,  3.99746824480268e-02 , -6.91109433383504e-01 ,  6.79253237316532e+00 , -6.27052911201560e-01 , -4.95075049659964e-01 ,  6.05648010968517e+00 , -3.19973529610401e-01 ,  8.04110865515096e-01 ,  4.85799124682764e+00 , -1.53341294884784e-01 ,  7.81284309442242e-01 ).
+colvars:   Calculating gradients of colvar "group1".
+colvars:   Calculating colvar "group2", components 0 through 1.
+colvars:     Done calculating gradients of colvar "group1".
+colvars:   [2/4]: calc_colvars_items_smp(), first = 3, last = 3, cv = fitting_group1, cvc = 0
+colvars:   Calculating colvar "fitting_group1", components 0 through 1.
+colvars:   Done calculating colvar "group1".
+colvars:   Calculating colvar components.
+colvars:     Colvar component no. 1 within colvar "one" has value ( -2.75804320334978e-01 , -1.84590719592386e-02 ,  9.61036544334795e-01 ).
+colvars:   Calculating gradients of colvar "one".
+colvars:     Calculating fit gradients.
+colvars:   Calculating colvar components.
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Colvar component no. 1 within colvar "group2" has value (  6.76395834944810e+00 , -3.17151223564478e-01 ,  1.95395349460530e+00 ,  6.09678450766290e+00 , -2.42324307098027e-01 ,  3.28479282127207e+00 ,  5.30221500875152e+00 ,  1.06623489201134e+00 ,  3.36444902266742e+00 ,  4.19816458364542e+00 ,  1.00729488136564e+00 ,  3.88164939576731e+00 ).
+colvars:   Calculating gradients of colvar "group2".
+colvars:     Colvar component no. 1 within colvar "fitting_group1" has value (  8.12916085201023e+00 ,  3.99746824480268e-02 , -6.91109433383504e-01 ,  6.79253237316532e+00 , -6.27052911201560e-01 , -4.95075049659964e-01 ,  7.00633405239422e+00 , -2.10960632604147e+00 , -8.05366496954219e-01 ,  6.05648010968517e+00 , -3.19973529610401e-01 ,  8.04110865515096e-01 ,  4.85799124682764e+00 , -1.53341294884784e-01 ,  7.81284309442242e-01 ,  6.76395834944810e+00 , -3.17151223564478e-01 ,  1.95395349460530e+00 ,  6.09678450766290e+00 , -2.42324307098027e-01 ,  3.28479282127207e+00 ,  7.15209468106941e+00 , -3.67624117504530e-01 ,  4.43478070280023e+00 ,  5.30221500875152e+00 ,  1.06623489201134e+00 ,  3.36444902266742e+00 ,  4.19816458364542e+00 ,  1.00729488136564e+00 ,  3.88164939576731e+00 ,  5.85248794713263e+00 ,  2.25938076251533e+00 ,  2.95153690628167e+00 ,  5.13075591770814e+00 ,  3.50792385890992e+00 ,  2.84425719233370e+00 ,  6.24995676938641e+00 ,  4.41880966581118e+00 ,  2.28256973292094e+00 ,  3.86783704089829e+00 ,  3.61096286566776e+00 ,  1.99970444568263e+00 ,  2.86406518132278e+00 ,  4.15145858317519e+00 ,  2.40459705297965e+00 ,  3.90250111205385e+00 ,  3.12041888120911e+00 ,  7.97223726672285e-01 ,  2.74882732907450e+00 ,  3.17112421441466e+00 , -8.93440550655717e-02 ,  3.15343423214524e+00 ,  2.66497450487673e+00 , -1.50593128968213e+00 ,  1.65563470587165e+00 ,  2.29806247818938e+00 ,  4.68317536017901e-01 ,  4.40964171499351e-01 ,  2.61077705421038e+00 ,  4.07537300936663e-01 ,  2.01821656468275e+00 ,  1.11484345357438e+00 ,  1.02272875349485e+00 ,  1.30314111019426e+00 ,  1.65390561871593e-01 ,  1.66780700656013e+00 ,  2.10196684283618e+00 , -1.09273041986010e+00 ,  2.02048684397801e+00 ,  5.68768745235939e-01 ,  6.37675112563199e-01 ,  2.93317291449566e+00 , -6.15407244554440e-01 ,  3.58633018326628e-01 ,  3.21889462115816e+00 ,  1.29725121846989e+00 ,  1.44057397906235e+00 ,  3.78929213200849e+00 ,  9.22284891708561e-01 ,  1.99418215931574e+00 ,  5.06879541844135e+00 ,  2.02425336785241e+00 ,  2.78863082044487e+00 ,  5.72865046142383e+00 , -3.50745637122294e-01 ,  2.88297630164963e+00 ,  4.91528578031121e+00 , -1.11796558039258e+00 ,  3.07208771619379e+00 ,  5.89741374769812e+00 , -5.04511543035556e-01 ,  3.45375176842667e+00 ,  3.70025979089654e+00 , -1.46271168084986e+00 ,  4.48061232010830e+00 ,  3.40090560148433e+00 , -7.82655702934262e-01 ,  5.49608057962156e+00 ,  2.48906287015350e+00 , -2.75732186737653e+00 ,  3.92368967871629e+00 ,  2.71365369477263e+00 , -3.78458343707577e+00 ,  4.61231149268170e+00 ,  2.79858191461417e+00 , -2.71894607481113e+00 ,  2.65757022140094e+00 ,  2.33528904277398e+00 , -3.82655594542095e+00 ,  1.77465596273868e+00 ,  1.97811982989606e+00 , -3.33228499826833e+00 ,  9.23271479562673e-01 ,  7.51560398602594e-01 , -4.27837901996573e+00 ,  1.01409445679621e+00 ,  3.22486448462943e+00 , -5.40640346925876e+00 ,  7.01227576936707e-01 ,  3.36893858932527e+00 , -3.35031899401458e+00 ,  6.98990237021571e-01 ,  4.17727305723755e+00 , -3.66396349938553e+00 ,  5.54480758973155e-02 ,  5.43394610861833e+00 , -2.30961179465269e+00 , -2.56192852805586e-01 ,  6.13821204626671e+00 , -4.48260742619145e+00 ,  9.87280925201492e-01 ,  6.41770665300712e+00 , -5.35519490384767e+00 ,  5.11685830996736e-01 ,  7.15944361716923e+00 , -6.27075576476656e+00 ,  3.59744071828715e+00 ,  6.80904286805965e+00 , -7.06111641476086e+00 ,  4.28993179367045e+00 ,  7.50860544772823e+00 , -6.60920715895394e+00 ,  3.18018769892193e+00 ,  5.56622814477778e+00 , -4.13434129069484e+00 ,  2.25326223610649e+00 ,  6.42784705590425e+00 , -4.79416589340515e+00 ,  3.26535481052450e+00 ,  7.17347846350296e+00 , -4.01123229986279e+00 ,  4.65336809852236e+00 ,  7.28272173761062e+00 ).
+colvars:   Calculating gradients of colvar "fitting_group1".
+colvars:     Done calculating gradients of colvar "fitting_group1".
+colvars:   Done calculating colvar "fitting_group1".
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating gradients of colvar "group2".
+colvars:   Done calculating colvar "group2".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Calculating fit gradients.
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value ( -2.75804320334978e-01 , -1.84590719592386e-02 ,  9.61036544334795e-01 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "group1"'s properties.
+colvars:   Colvar "group1" has value (  8.12916085201023e+00 ,  3.99746824480268e-02 , -6.91109433383504e-01 ,  6.79253237316532e+00 , -6.27052911201560e-01 , -4.95075049659964e-01 ,  6.05648010968517e+00 , -3.19973529610401e-01 ,  8.04110865515096e-01 ,  4.85799124682764e+00 , -1.53341294884784e-01 ,  7.81284309442242e-01 ).
+colvars:   Done calculating colvar "group1"'s properties.
+colvars:   Calculating colvar "group2"'s properties.
+colvars:   Colvar "group2" has value (  6.76395834944810e+00 , -3.17151223564478e-01 ,  1.95395349460530e+00 ,  6.09678450766290e+00 , -2.42324307098027e-01 ,  3.28479282127207e+00 ,  5.30221500875152e+00 ,  1.06623489201134e+00 ,  3.36444902266742e+00 ,  4.19816458364542e+00 ,  1.00729488136564e+00 ,  3.88164939576731e+00 ).
+colvars:   Done calculating colvar "group2"'s properties.
+colvars:   Calculating colvar "fitting_group1"'s properties.
+colvars:   Colvar "fitting_group1" has value (  8.12916085201023e+00 ,  3.99746824480268e-02 , -6.91109433383504e-01 ,  6.79253237316532e+00 , -6.27052911201560e-01 , -4.95075049659964e-01 ,  7.00633405239422e+00 , -2.10960632604147e+00 , -8.05366496954219e-01 ,  6.05648010968517e+00 , -3.19973529610401e-01 ,  8.04110865515096e-01 ,  4.85799124682764e+00 , -1.53341294884784e-01 ,  7.81284309442242e-01 ,  6.76395834944810e+00 , -3.17151223564478e-01 ,  1.95395349460530e+00 ,  6.09678450766290e+00 , -2.42324307098027e-01 ,  3.28479282127207e+00 ,  7.15209468106941e+00 , -3.67624117504530e-01 ,  4.43478070280023e+00 ,  5.30221500875152e+00 ,  1.06623489201134e+00 ,  3.36444902266742e+00 ,  4.19816458364542e+00 ,  1.00729488136564e+00 ,  3.88164939576731e+00 ,  5.85248794713263e+00 ,  2.25938076251533e+00 ,  2.95153690628167e+00 ,  5.13075591770814e+00 ,  3.50792385890992e+00 ,  2.84425719233370e+00 ,  6.24995676938641e+00 ,  4.41880966581118e+00 ,  2.28256973292094e+00 ,  3.86783704089829e+00 ,  3.61096286566776e+00 ,  1.99970444568263e+00 ,  2.86406518132278e+00 ,  4.15145858317519e+00 ,  2.40459705297965e+00 ,  3.90250111205385e+00 ,  3.12041888120911e+00 ,  7.97223726672285e-01 ,  2.74882732907450e+00 ,  3.17112421441466e+00 , -8.93440550655717e-02 ,  3.15343423214524e+00 ,  2.66497450487673e+00 , -1.50593128968213e+00 ,  1.65563470587165e+00 ,  2.29806247818938e+00 ,  4.68317536017901e-01 ,  4.40964171499351e-01 ,  2.61077705421038e+00 ,  4.07537300936663e-01 ,  2.01821656468275e+00 ,  1.11484345357438e+00 ,  1.02272875349485e+00 ,  1.30314111019426e+00 ,  1.65390561871593e-01 ,  1.66780700656013e+00 ,  2.10196684283618e+00 , -1.09273041986010e+00 ,  2.02048684397801e+00 ,  5.68768745235939e-01 ,  6.37675112563199e-01 ,  2.93317291449566e+00 , -6.15407244554440e-01 ,  3.58633018326628e-01 ,  3.21889462115816e+00 ,  1.29725121846989e+00 ,  1.44057397906235e+00 ,  3.78929213200849e+00 ,  9.22284891708561e-01 ,  1.99418215931574e+00 ,  5.06879541844135e+00 ,  2.02425336785241e+00 ,  2.78863082044487e+00 ,  5.72865046142383e+00 , -3.50745637122294e-01 ,  2.88297630164963e+00 ,  4.91528578031121e+00 , -1.11796558039258e+00 ,  3.07208771619379e+00 ,  5.89741374769812e+00 , -5.04511543035556e-01 ,  3.45375176842667e+00 ,  3.70025979089654e+00 , -1.46271168084986e+00 ,  4.48061232010830e+00 ,  3.40090560148433e+00 , -7.82655702934262e-01 ,  5.49608057962156e+00 ,  2.48906287015350e+00 , -2.75732186737653e+00 ,  3.92368967871629e+00 ,  2.71365369477263e+00 , -3.78458343707577e+00 ,  4.61231149268170e+00 ,  2.79858191461417e+00 , -2.71894607481113e+00 ,  2.65757022140094e+00 ,  2.33528904277398e+00 , -3.82655594542095e+00 ,  1.77465596273868e+00 ,  1.97811982989606e+00 , -3.33228499826833e+00 ,  9.23271479562673e-01 ,  7.51560398602594e-01 , -4.27837901996573e+00 ,  1.01409445679621e+00 ,  3.22486448462943e+00 , -5.40640346925876e+00 ,  7.01227576936707e-01 ,  3.36893858932527e+00 , -3.35031899401458e+00 ,  6.98990237021571e-01 ,  4.17727305723755e+00 , -3.66396349938553e+00 ,  5.54480758973155e-02 ,  5.43394610861833e+00 , -2.30961179465269e+00 , -2.56192852805586e-01 ,  6.13821204626671e+00 , -4.48260742619145e+00 ,  9.87280925201492e-01 ,  6.41770665300712e+00 , -5.35519490384767e+00 ,  5.11685830996736e-01 ,  7.15944361716923e+00 , -6.27075576476656e+00 ,  3.59744071828715e+00 ,  6.80904286805965e+00 , -7.06111641476086e+00 ,  4.28993179367045e+00 ,  7.50860544772823e+00 , -6.60920715895394e+00 ,  3.18018769892193e+00 ,  5.56622814477778e+00 , -4.13434129069484e+00 ,  2.25326223610649e+00 ,  6.42784705590425e+00 , -4.79416589340515e+00 ,  3.26535481052450e+00 ,  7.17347846350296e+00 , -4.01123229986279e+00 ,  4.65336809852236e+00 ,  7.28272173761062e+00 ).
+colvars:   Done calculating colvar "fitting_group1"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( 64.802 , 6.4802 , 12.9604 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( 64.802 , 6.4802 , 12.9604 ) to colvar "one".
+colvars: Adding total bias energy: 54.7326
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "group1".
+colvars:   Done updating colvar "group1".
+colvars:   Updating colvar "group2".
+colvars:   Done updating colvar "group2".
+colvars:   Updating colvar "fitting_group1".
+colvars:   Done updating colvar "fitting_group1".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( 64.802 , 6.4802 , 12.9604 )
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( -5.15038 , -0.516971 , -1.37925 )
+colvars:   ( -4.41645 , -0.443303 , -1.1827 )
+colvars:   ( -4.41645 , -0.443303 , -1.1827 )
+colvars:   ( -5.88283 , -0.590492 , -1.5754 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.912086 , 0.204609 , 0.611764 )
+colvars:   ( 0.791829 , 0.275683 , 0.635866 )
+colvars:   ( 0.774684 , 0.269442 , 0.618171 )
+colvars:   ( 0.680013 , 0.274732 , 0.571762 )
+colvars:   ( 0.668109 , 0.206562 , 0.477089 )
+colvars:   ( 0.593515 , 0.352298 , 0.623226 )
+colvars:   ( 0.48643 , 0.36484 , 0.579196 )
+colvars:   ( 0.409713 , 0.463039 , 0.662789 )
+colvars:   ( 0.403938 , 0.318856 , 0.473463 )
+colvars:   ( 0.369466 , 0.275577 , 0.398223 )
+colvars:   ( 0.373566 , 0.324784 , 0.464034 )
+colvars:   ( 0.301503 , 0.28071 , 0.366631 )
+colvars:   ( 0.273306 , 0.310954 , 0.389806 )
+colvars:   ( 0.364087 , 0.181638 , 0.273963 )
+colvars:   ( 0.305213 , 0.13666 , 0.18281 )
+colvars:   ( 0.487223 , 0.145361 , 0.296388 )
+colvars:   ( 0.55999 , 0.0529475 , 0.21804 )
+colvars:   ( 0.689712 , 0.0333701 , 0.265721 )
+colvars:   ( 0.569573 , 0.0196513 , 0.180458 )
+colvars:   ( 0.553791 , -0.0470284 , 0.0855282 )
+colvars:   ( 0.591373 , 0.0681115 , 0.255258 )
+colvars:   ( 0.590833 , 0.0506831 , 0.232462 )
+colvars:   ( 0.628251 , 0.116575 , 0.338541 )
+colvars:   ( 0.466286 , 0.0535234 , 0.166091 )
+colvars:   ( 0.459841 , -0.00405233 , 0.0881609 )
+colvars:   ( 0.363686 , 0.119583 , 0.193651 )
+colvars:   ( 0.238801 , 0.12676 , 0.132687 )
+colvars:   ( 0.146659 , 0.21354 , 0.19287 )
+colvars:   ( 0.209881 , 0.0516369 , 0.0194726 )
+colvars:   ( 0.160823 , 0.0137419 , -0.0570202 )
+colvars:   ( 0.242648 , 0.0267932 , 0.00583616 )
+colvars:   ( 0.227938 , -0.0468617 , -0.0974928 )
+colvars:   ( 0.262305 , -0.048888 , -0.0807827 )
+colvars:   ( 0.303826 , -0.134076 , -0.167376 )
+colvars:   ( 0.259653 , -0.18885 , -0.262905 )
+colvars:   ( 0.419796 , -0.148346 , -0.12058 )
+colvars:   ( 0.497976 , -0.224921 , -0.175442 )
+colvars:   ( 0.629811 , -0.226123 , -0.102859 )
+colvars:   ( 0.451491 , -0.230966 , -0.209384 )
+colvars:   ( 0.457229 , -0.300599 , -0.296024 )
+colvars:   ( 0.403203 , -0.157254 , -0.141406 )
+colvars:   ( 0.349694 , -0.152366 , -0.165187 )
+colvars:   ( 0.333755 , -0.0645952 , -0.0608753 )
+colvars:   ( 0.22582 , -0.162727 , -0.248217 )
+colvars:   ( 0.201846 , -0.206402 , -0.318064 )
+colvars:   ( 0.0222204 , -0.210471 , -0.424323 )
+colvars:   ( -0.0691285 , -0.229685 , -0.500489 )
+colvars:   ( 0.122399 , -0.259753 , -0.431593 )
+colvars:   ( 0.143024 , -0.121615 , -0.241717 )
+colvars:   ( 0.0230795 , -0.127361 , -0.316581 )
+colvars:   ( -0.0666655 , -0.0456504 , -0.261593 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( 5.15038 , 0.516971 , 1.37925 )
+colvars:   ( 4.41645 , 0.443303 , 1.1827 )
+colvars:   ( 4.41645 , 0.443303 , 1.1827 )
+colvars:   ( 5.88283 , 0.590492 , 1.5754 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( -0.627959 , -0.0844848 , -0.35645 )
+colvars:   ( -0.566512 , -0.170711 , -0.321215 )
+colvars:   ( -0.511644 , -0.147634 , -0.259355 )
+colvars:   ( -0.530263 , -0.198987 , -0.293566 )
+colvars:   ( -0.520259 , -0.137177 , -0.264791 )
+colvars:   ( -0.508512 , -0.295081 , -0.301011 )
+colvars:   ( -0.479237 , -0.336843 , -0.284431 )
+colvars:   ( -0.460238 , -0.449025 , -0.299513 )
+colvars:   ( -0.414161 , -0.299405 , -0.208005 )
+colvars:   ( -0.411487 , -0.272674 , -0.197211 )
+colvars:   ( -0.360769 , -0.293429 , -0.152814 )
+colvars:   ( -0.297794 , -0.254448 , -0.0780193 )
+colvars:   ( -0.245025 , -0.270052 , -0.0300066 )
+colvars:   ( -0.315309 , -0.146527 , -0.0627475 )
+colvars:   ( -0.284275 , -0.115544 , -0.0223119 )
+colvars:   ( -0.36785 , -0.0869328 , -0.0971696 )
+colvars:   ( -0.392736 , 0.0157651 , -0.0908531 )
+colvars:   ( -0.440133 , 0.0650667 , -0.12326 )
+colvars:   ( -0.434377 , 0.0315596 , -0.127683 )
+colvars:   ( -0.42268 , 0.0911935 , -0.0978757 )
+colvars:   ( -0.482471 , -0.0251498 , -0.192987 )
+colvars:   ( -0.521113 , -0.0265947 , -0.232056 )
+colvars:   ( -0.574676 , -0.0953155 , -0.306475 )
+colvars:   ( -0.471301 , -0.0574644 , -0.191636 )
+colvars:   ( -0.479452 , -0.0111585 , -0.185719 )
+colvars:   ( -0.416555 , -0.134948 , -0.160443 )
+colvars:   ( -0.360584 , -0.167182 , -0.114281 )
+colvars:   ( -0.310407 , -0.261365 , -0.0927293 )
+colvars:   ( -0.31626 , -0.0906982 , -0.0467398 )
+colvars:   ( -0.304856 , -0.0709081 , -0.0293284 )
+colvars:   ( -0.291613 , -0.0438628 , -0.00787526 )
+colvars:   ( -0.252851 , 0.0345623 , 0.0546963 )
+colvars:   ( -0.226485 , 0.0619904 , 0.0893849 )
+colvars:   ( -0.297001 , 0.125241 , 0.0381039 )
+colvars:   ( -0.27014 , 0.169255 , 0.0783257 )
+colvars:   ( -0.366769 , 0.154226 , -0.0228374 )
+colvars:   ( -0.416113 , 0.233824 , -0.047987 )
+colvars:   ( -0.486805 , 0.256893 , -0.111649 )
+colvars:   ( -0.43239 , 0.21333 , -0.070484 )
+colvars:   ( -0.437034 , 0.277117 , -0.0557512 )
+colvars:   ( -0.440862 , 0.122807 , -0.106449 )
+colvars:   ( -0.452612 , 0.0915062 , -0.127703 )
+colvars:   ( -0.477953 , -0.00623967 , -0.182727 )
+colvars:   ( -0.386326 , 0.0802523 , -0.0648572 )
+colvars:   ( -0.391723 , 0.10801 , -0.0618212 )
+colvars:   ( -0.219587 , 0.115387 , 0.1125 )
+colvars:   ( -0.170437 , 0.117766 , 0.162356 )
+colvars:   ( -0.24242 , 0.19073 , 0.112559 )
+colvars:   ( -0.321851 , 0.0378456 , -0.0132846 )
+colvars:   ( -0.255256 , 0.0241077 , 0.049116 )
+colvars:   ( -0.200978 , -0.0626641 , 0.0770197 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 39.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: colvarmodule::end_of_step(), step = 39.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "group1".
+colvars:   End of step for colvar "group2".
+colvars:   End of step for colvar "fitting_group1".
+colvars: ----------------------------------------------------------------------
+colvars: Step 39, atoms_new_colvar_forces = { ( -4.86624888188174e+00 , -3.96846870810409e-01 , -1.12393283910536e+00 ), ( -4.19112890348070e+00 , -3.38331517233914e-01 , -8.68052342709592e-01 ), ( -4.26669521102572e+00 , -3.67557643479787e-01 , -9.04507382720872e-01 ), ( -5.73498403444011e+00 , -5.21106874330410e-01 , -1.36309638276026e+00 ), (  2.63039719328412e-01 ,  1.21808606746486e-01 ,  3.58816049029923e-01 ), (  5.23537853780408e+00 ,  5.74188625236823e-01 ,  1.70146163887394e+00 ), (  4.42363942606241e+00 ,  4.71299483584489e-01 ,  1.47746818775184e+00 ), ( -5.05252225535211e-02 ,  1.40139555680489e-02 ,  3.63275791484696e-01 ), (  4.40622288551885e+00 ,  4.62753988587406e-01 ,  1.44816210595151e+00 ), (  5.84081329579396e+00 ,  5.93394527303759e-01 ,  1.77640673879265e+00 ), (  1.27968526509231e-02 ,  3.13541852328310e-02 ,  3.11219118021952e-01 ), (  3.70917523991948e-03 ,  2.62619996992839e-02 ,  2.88611609060987e-01 ), (  2.82812640814406e-02 ,  4.09014620763242e-02 ,  3.59799278659715e-01 ), (  4.87775267289722e-02 ,  3.51112982228473e-02 ,  2.11215959969178e-01 ), (  2.09386115151937e-02 ,  2.11166378679873e-02 ,  1.60497998048344e-01 ), (  1.19372725886971e-01 ,  5.84282841160213e-02 ,  1.99218157241819e-01 ), (  1.67254327445789e-01 ,  6.87125317282526e-02 ,  1.27187213018348e-01 ), (  2.49578995784398e-01 ,  9.84368335739027e-02 ,  1.42460782216679e-01 ), (  1.35195468618677e-01 ,  5.12109402703477e-02 ,  5.27743403932174e-02 ), (  1.31111771450573e-01 ,  4.41650867263977e-02 , -1.23474749183609e-02 ), (  1.08902116868153e-01 ,  4.29617013130471e-02 ,  6.22709859610579e-02 ), (  6.97192969986092e-02 ,  2.40884641687701e-02 ,  4.05873732892692e-04 ), (  5.35752380407125e-02 ,  2.12592535748896e-02 ,  3.20662093135859e-02 ), ( -5.01413743191209e-03 , -3.94101361003935e-03 , -2.55442982851857e-02 ), ( -1.96117385202164e-02 , -1.52107871956150e-02 , -9.75583784328992e-02 ), ( -5.28685391564081e-02 , -1.53652998345423e-02 ,  3.32077892656157e-02 ), ( -1.21782927083157e-01 , -4.04222364071606e-02 ,  1.84053946066618e-02 ), ( -1.63747672167038e-01 , -4.78251673446656e-02 ,  1.00140392817315e-01 ), ( -1.06379087298422e-01 , -3.90613070346572e-02 , -2.72671718419319e-02 ), ( -1.44033164146982e-01 , -5.71661682147888e-02 , -8.63486103204718e-02 ), ( -4.89651244709921e-02 , -1.70695951364150e-02 , -2.03909618221090e-03 ), ( -2.49126009154574e-02 , -1.22993890853467e-02 , -4.27964892910963e-02 ), (  3.58195935432474e-02 ,  1.31024577418579e-02 ,  8.60218814107983e-03 ), (  6.82489061115937e-03 , -8.83523074512255e-03 , -1.29272047426560e-01 ), ( -1.04869053564732e-02 , -1.95953026501091e-02 , -1.84579800551297e-01 ), (  5.30263513415448e-02 ,  5.87999973341891e-03 , -1.43416961499342e-01 ), (  8.18634837905476e-02 ,  8.90302520024833e-03 , -2.23428842175944e-01 ), (  1.43006056251065e-01 ,  3.07695439429659e-02 , -2.14508147633802e-01 ), (  1.91004446781697e-02 , -1.76357354096791e-02 , -2.79867555273676e-01 ), (  2.01952733562084e-02 , -2.34823339925463e-02 , -3.51774801986377e-01 ), ( -3.76584821190159e-02 , -3.44467091087731e-02 , -2.47855237136219e-01 ), ( -1.02917371001586e-01 , -6.08593832803947e-02 , -2.92889644212754e-01 ), ( -1.44197811938873e-01 , -7.08348737155169e-02 , -2.43601901479221e-01 ), ( -1.60505924946831e-01 , -8.24747399491582e-02 , -3.13073960838549e-01 ), ( -1.89877822052170e-01 , -9.83913028876804e-02 , -3.79884970331958e-01 ), ( -1.97366811362835e-01 , -9.50835974358932e-02 , -3.11823499450721e-01 ), ( -2.39565864837849e-01 , -1.11919728153128e-01 , -3.38132907776551e-01 ), ( -1.20021171512207e-01 , -6.90232539396338e-02 , -3.19033444303139e-01 ), ( -1.78827528193025e-01 , -8.37689366093193e-02 , -2.55001164246048e-01 ), ( -2.32176768406599e-01 , -1.03253425804644e-01 , -2.67464930231412e-01 ), ( -2.67643623090158e-01 , -1.08314468817058e-01 , -1.84573519231204e-01 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 39, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 39, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: getnumatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: Executing script function "cv_getnumatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: getnumactiveatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: Executing script function "cv_getnumactiveatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: getnumactiveatomgroups
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: Executing script function "cv_getnumactiveatomgroups"
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 40
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 40, atoms_ids[size = 51] = { 0, 3, 9, 10, 5, 11, 13, 15, 19, 20, 21, 23, 25, 29, 30, 31, 33, 35, 39, 40, 41, 43, 45, 49, 50, 51, 53, 55, 59, 60, 61, 63, 65, 69, 70, 71, 73, 75, 79, 80, 81, 83, 85, 89, 90, 91, 92, 93, 96, 98, 100 }
+colvars: Step 40, atoms_refcount[size = 51] = { 5, 5, 5, 5, 3, 5, 5, 3, 5, 5, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3 }
+colvars: Step 40, atoms_masses[size = 51] = { 14.007, 12.011, 12.011, 15.999, 12.011, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011, 12.011 }
+colvars: Step 40, atoms_charges[size = 51] = { -0.62, -0.1, 0.51, -0.51, -0.27, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, -0.47, 0.07, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, 0.07, -0.27 }
+colvars: Step 40, atoms_positions[size = 51] = { (  8.11495474062438e+00 ,  3.90259737284379e-02 , -6.88393975109401e-01 ), (  6.78530949633075e+00 , -6.26907737358158e-01 , -4.89272480813665e-01 ), (  6.05708192228230e+00 , -3.20498402697696e-01 ,  7.99834389454430e-01 ), (  4.84747583570465e+00 , -1.52650056613561e-01 ,  7.85391934952724e-01 ), (  7.01006678181398e+00 , -2.11493408726218e+00 , -7.98718682344158e-01 ), (  6.75691951166751e+00 , -3.17267720221977e-01 ,  1.95267855568845e+00 ), (  6.10450948820159e+00 , -2.42481723464772e-01 ,  3.29331848812019e+00 ), (  7.14904497526293e+00 , -3.70587572339713e-01 ,  4.43991961977992e+00 ), (  5.30250695756027e+00 ,  1.06707319500285e+00 ,  3.36749182631206e+00 ), (  4.19765252072150e+00 ,  1.00930554901639e+00 ,  3.89285284776761e+00 ), (  5.84938914125474e+00 ,  2.25999987785099e+00 ,  2.94916374044967e+00 ), (  5.13309734501436e+00 ,  3.50613302356783e+00 ,  2.84066228222419e+00 ), (  6.24337909453664e+00 ,  4.41474090982113e+00 ,  2.28026908955126e+00 ), (  3.87167140780073e+00 ,  3.60778409243525e+00 ,  1.99885722594360e+00 ), (  2.86832278980672e+00 ,  4.14979028465830e+00 ,  2.40278081747413e+00 ), (  3.90379611311113e+00 ,  3.11231856167557e+00 ,  8.01084172646395e-01 ), (  2.74707904555533e+00 ,  3.18411482121218e+00 , -9.55699065627204e-02 ), (  3.15566340016384e+00 ,  2.66529432767118e+00 , -1.50079670411565e+00 ), (  1.66532624296654e+00 ,  2.30575554547368e+00 ,  4.76317631003612e-01 ), (  4.45608101770511e-01 ,  2.60981822621226e+00 ,  4.01863049793049e-01 ), (  2.01931908293421e+00 ,  1.12066591420180e+00 ,  1.01334179939411e+00 ), (  1.30116775216391e+00 ,  1.62357783731801e-01 ,  1.67189612866917e+00 ), (  2.10362824305197e+00 , -1.09269544261782e+00 ,  2.01615449320386e+00 ), (  5.68127131792841e-01 ,  6.44248088386151e-01 ,  2.93562258785401e+00 ), ( -6.17133461552485e-01 ,  3.58742436838797e-01 ,  3.22138636035490e+00 ), (  1.30046996073769e+00 ,  1.44276136689252e+00 ,  3.78933746336662e+00 ), (  9.22311705692830e-01 ,  1.99704374459824e+00 ,  5.07301683409079e+00 ), (  2.02246752343104e+00 ,  2.79278656996483e+00 ,  5.73033824749834e+00 ), ( -3.47503219826831e-01 ,  2.88075898654219e+00 ,  4.91606149982095e+00 ), ( -1.11694785986929e+00 ,  3.07221002356498e+00 ,  5.89544447655073e+00 ), ( -4.99536295986837e-01 ,  3.44487668608325e+00 ,  3.69176319857068e+00 ), ( -1.46834499137075e+00 ,  4.48166782237923e+00 ,  3.39493264235618e+00 ), ( -7.83769205582526e-01 ,  5.50438971353099e+00 ,  2.48882395278260e+00 ), ( -2.75799099213347e+00 ,  3.92495256939421e+00 ,  2.71619289481911e+00 ), ( -3.78135696829132e+00 ,  4.61551513575064e+00 ,  2.79458922419504e+00 ), ( -2.72095052577993e+00 ,  2.65771368144152e+00 ,  2.32961060643832e+00 ), ( -3.82665276706169e+00 ,  1.76962701055572e+00 ,  1.97356017376723e+00 ), ( -3.32895254612084e+00 ,  9.30348393184138e-01 ,  7.47884086890626e-01 ), ( -4.27769626860396e+00 ,  1.01191620612976e+00 ,  3.21888419967310e+00 ), ( -5.40372071278918e+00 ,  6.94412494083765e-01 ,  3.37366369769584e+00 ), ( -3.34783831861565e+00 ,  6.94875916723317e-01 ,  4.17962840215950e+00 ), ( -3.66393375068949e+00 ,  5.47010811552680e-02 ,  5.42834565141154e+00 ), ( -2.30064557995352e+00 , -2.50659883831275e-01 ,  6.14233651906525e+00 ), ( -4.47796260751307e+00 ,  9.91786874552058e-01 ,  6.41626978680100e+00 ), ( -5.35495949570760e+00 ,  5.04890471189771e-01 ,  7.15442118917469e+00 ), ( -6.26541633087511e+00 ,  3.59847028193186e+00 ,  6.81932179226784e+00 ), ( -7.06445113897255e+00 ,  4.28560690560506e+00 ,  7.50427047400559e+00 ), ( -6.61009946542058e+00 ,  3.18235894718735e+00 ,  5.56884010745485e+00 ), ( -4.13928779142226e+00 ,  2.25559683160842e+00 ,  6.42861701269159e+00 ), ( -4.79223268771666e+00 ,  3.26242570623937e+00 ,  7.16806907554133e+00 ), ( -4.01247099914300e+00 ,  4.66002856193637e+00 ,  7.28260341532478e+00 ) }
+colvars: Step 40, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 40, atom_groups_ids[size = 0] = 
+colvars: Step 40, atom_groups_refcount[size = 0] = 
+colvars: Step 40, atom_groups_masses[size = 0] = 
+colvars: Step 40, atom_groups_charges[size = 0] = 
+colvars: Step 40, atom_groups_coms[size = 0] = 
+colvars: Step 40, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 40, volmaps_ids[size = 0] = 
+colvars: Step 40, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 40
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   [3/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = group2, cvc = 0
+colvars:   Calculating colvar "group2", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar components.
+colvars:   [2/4]: calc_colvars_items_smp(), first = 3, last = 3, cv = fitting_group1, cvc = 0
+colvars:   [1/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = group1, cvc = 0
+colvars:   Calculating colvar "fitting_group1", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar "group1", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:     Colvar component no. 1 within colvar "group2" has value (  6.75691951166751e+00 , -3.17267720221977e-01 ,  1.95267855568845e+00 ,  6.10450948820159e+00 , -2.42481723464772e-01 ,  3.29331848812019e+00 ,  5.30250695756027e+00 ,  1.06707319500285e+00 ,  3.36749182631206e+00 ,  4.19765252072150e+00 ,  1.00930554901639e+00 ,  3.89285284776761e+00 ).
+colvars:   Calculating gradients of colvar "group2".
+colvars:     Done calculating gradients of colvar "group2".
+colvars:   Done calculating colvar "group2".
+colvars:     Colvar component no. 1 within colvar "one" has value ( -2.73073003055543e-01 , -1.84328428660908e-02 ,  9.61816700471613e-01 ).
+colvars:   Calculating gradients of colvar "one".
+colvars:     Colvar component no. 1 within colvar "group1" has value (  8.11495474062438e+00 ,  3.90259737284379e-02 , -6.88393975109401e-01 ,  6.78530949633075e+00 , -6.26907737358158e-01 , -4.89272480813665e-01 ,  6.05708192228230e+00 , -3.20498402697696e-01 ,  7.99834389454430e-01 ,  4.84747583570465e+00 , -1.52650056613561e-01 ,  7.85391934952724e-01 ).
+colvars:   Calculating gradients of colvar "group1".
+colvars:     Calculating fit gradients.
+colvars:     Done calculating gradients of colvar "group1".
+colvars:   Done calculating colvar "group1".
+colvars:     ( 0 , 0 , 0 )
+colvars:     Colvar component no. 1 within colvar "fitting_group1" has value (  8.11495474062438e+00 ,  3.90259737284379e-02 , -6.88393975109401e-01 ,  6.78530949633075e+00 , -6.26907737358158e-01 , -4.89272480813665e-01 ,  7.01006678181398e+00 , -2.11493408726218e+00 , -7.98718682344158e-01 ,  6.05708192228230e+00 , -3.20498402697696e-01 ,  7.99834389454430e-01 ,  4.84747583570465e+00 , -1.52650056613561e-01 ,  7.85391934952724e-01 ,  6.75691951166751e+00 , -3.17267720221977e-01 ,  1.95267855568845e+00 ,  6.10450948820159e+00 , -2.42481723464772e-01 ,  3.29331848812019e+00 ,  7.14904497526293e+00 , -3.70587572339713e-01 ,  4.43991961977992e+00 ,  5.30250695756027e+00 ,  1.06707319500285e+00 ,  3.36749182631206e+00 ,  4.19765252072150e+00 ,  1.00930554901639e+00 ,  3.89285284776761e+00 ,  5.84938914125474e+00 ,  2.25999987785099e+00 ,  2.94916374044967e+00 ,  5.13309734501436e+00 ,  3.50613302356783e+00 ,  2.84066228222419e+00 ,  6.24337909453664e+00 ,  4.41474090982113e+00 ,  2.28026908955126e+00 ,  3.87167140780073e+00 ,  3.60778409243525e+00 ,  1.99885722594360e+00 ,  2.86832278980672e+00 ,  4.14979028465830e+00 ,  2.40278081747413e+00 ,  3.90379611311113e+00 ,  3.11231856167557e+00 ,  8.01084172646395e-01 ,  2.74707904555533e+00 ,  3.18411482121218e+00 , -9.55699065627204e-02 ,  3.15566340016384e+00 ,  2.66529432767118e+00 , -1.50079670411565e+00 ,  1.66532624296654e+00 ,  2.30575554547368e+00 ,  4.76317631003612e-01 ,  4.45608101770511e-01 ,  2.60981822621226e+00 ,  4.01863049793049e-01 ,  2.01931908293421e+00 ,  1.12066591420180e+00 ,  1.01334179939411e+00 ,  1.30116775216391e+00 ,  1.62357783731801e-01 ,  1.67189612866917e+00 ,  2.10362824305197e+00 , -1.09269544261782e+00 ,  2.01615449320386e+00 ,  5.68127131792841e-01 ,  6.44248088386151e-01 ,  2.93562258785401e+00 , -6.17133461552485e-01 ,  3.58742436838797e-01 ,  3.22138636035490e+00 ,  1.30046996073769e+00 ,  1.44276136689252e+00 ,  3.78933746336662e+00 ,  9.22311705692830e-01 ,  1.99704374459824e+00 ,  5.07301683409079e+00 ,  2.02246752343104e+00 ,  2.79278656996483e+00 ,  5.73033824749834e+00 , -3.47503219826831e-01 ,  2.88075898654219e+00 ,  4.91606149982095e+00 , -1.11694785986929e+00 ,  3.07221002356498e+00 ,  5.89544447655073e+00 , -4.99536295986837e-01 ,  3.44487668608325e+00 ,  3.69176319857068e+00 , -1.46834499137075e+00 ,  4.48166782237923e+00 ,  3.39493264235618e+00 , -7.83769205582526e-01 ,  5.50438971353099e+00 ,  2.48882395278260e+00 , -2.75799099213347e+00 ,  3.92495256939421e+00 ,  2.71619289481911e+00 , -3.78135696829132e+00 ,  4.61551513575064e+00 ,  2.79458922419504e+00 , -2.72095052577993e+00 ,  2.65771368144152e+00 ,  2.32961060643832e+00 , -3.82665276706169e+00 ,  1.76962701055572e+00 ,  1.97356017376723e+00 , -3.32895254612084e+00 ,  9.30348393184138e-01 ,  7.47884086890626e-01 , -4.27769626860396e+00 ,  1.01191620612976e+00 ,  3.21888419967310e+00 , -5.40372071278918e+00 ,  6.94412494083765e-01 ,  3.37366369769584e+00 , -3.34783831861565e+00 ,  6.94875916723317e-01 ,  4.17962840215950e+00 , -3.66393375068949e+00 ,  5.47010811552680e-02 ,  5.42834565141154e+00 , -2.30064557995352e+00 , -2.50659883831275e-01 ,  6.14233651906525e+00 , -4.47796260751307e+00 ,  9.91786874552058e-01 ,  6.41626978680100e+00 , -5.35495949570760e+00 ,  5.04890471189771e-01 ,  7.15442118917469e+00 , -6.26541633087511e+00 ,  3.59847028193186e+00 ,  6.81932179226784e+00 , -7.06445113897255e+00 ,  4.28560690560506e+00 ,  7.50427047400559e+00 , -6.61009946542058e+00 ,  3.18235894718735e+00 ,  5.56884010745485e+00 , -4.13928779142226e+00 ,  2.25559683160842e+00 ,  6.42861701269159e+00 , -4.79223268771666e+00 ,  3.26242570623937e+00 ,  7.16806907554133e+00 , -4.01247099914300e+00 ,  4.66002856193637e+00 ,  7.28260341532478e+00 ).
+colvars:     ( 0 , 0 , 0 )
+colvars:   Calculating gradients of colvar "fitting_group1".
+colvars:     Done calculating gradients of colvar "fitting_group1".
+colvars:   Done calculating colvar "fitting_group1".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Calculating fit gradients.
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value ( -2.73073003055543e-01 , -1.84328428660908e-02 ,  9.61816700471613e-01 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "group1"'s properties.
+colvars:   Colvar "group1" has value (  8.11495474062438e+00 ,  3.90259737284379e-02 , -6.88393975109401e-01 ,  6.78530949633075e+00 , -6.26907737358158e-01 , -4.89272480813665e-01 ,  6.05708192228230e+00 , -3.20498402697696e-01 ,  7.99834389454430e-01 ,  4.84747583570465e+00 , -1.52650056613561e-01 ,  7.85391934952724e-01 ).
+colvars:   Done calculating colvar "group1"'s properties.
+colvars:   Calculating colvar "group2"'s properties.
+colvars:   Colvar "group2" has value (  6.75691951166751e+00 , -3.17267720221977e-01 ,  1.95267855568845e+00 ,  6.10450948820159e+00 , -2.42481723464772e-01 ,  3.29331848812019e+00 ,  5.30250695756027e+00 ,  1.06707319500285e+00 ,  3.36749182631206e+00 ,  4.19765252072150e+00 ,  1.00930554901639e+00 ,  3.89285284776761e+00 ).
+colvars:   Done calculating colvar "group2"'s properties.
+colvars:   Calculating colvar "fitting_group1"'s properties.
+colvars:   Colvar "fitting_group1" has value (  8.11495474062438e+00 ,  3.90259737284379e-02 , -6.88393975109401e-01 ,  6.78530949633075e+00 , -6.26907737358158e-01 , -4.89272480813665e-01 ,  7.01006678181398e+00 , -2.11493408726218e+00 , -7.98718682344158e-01 ,  6.05708192228230e+00 , -3.20498402697696e-01 ,  7.99834389454430e-01 ,  4.84747583570465e+00 , -1.52650056613561e-01 ,  7.85391934952724e-01 ,  6.75691951166751e+00 , -3.17267720221977e-01 ,  1.95267855568845e+00 ,  6.10450948820159e+00 , -2.42481723464772e-01 ,  3.29331848812019e+00 ,  7.14904497526293e+00 , -3.70587572339713e-01 ,  4.43991961977992e+00 ,  5.30250695756027e+00 ,  1.06707319500285e+00 ,  3.36749182631206e+00 ,  4.19765252072150e+00 ,  1.00930554901639e+00 ,  3.89285284776761e+00 ,  5.84938914125474e+00 ,  2.25999987785099e+00 ,  2.94916374044967e+00 ,  5.13309734501436e+00 ,  3.50613302356783e+00 ,  2.84066228222419e+00 ,  6.24337909453664e+00 ,  4.41474090982113e+00 ,  2.28026908955126e+00 ,  3.87167140780073e+00 ,  3.60778409243525e+00 ,  1.99885722594360e+00 ,  2.86832278980672e+00 ,  4.14979028465830e+00 ,  2.40278081747413e+00 ,  3.90379611311113e+00 ,  3.11231856167557e+00 ,  8.01084172646395e-01 ,  2.74707904555533e+00 ,  3.18411482121218e+00 , -9.55699065627204e-02 ,  3.15566340016384e+00 ,  2.66529432767118e+00 , -1.50079670411565e+00 ,  1.66532624296654e+00 ,  2.30575554547368e+00 ,  4.76317631003612e-01 ,  4.45608101770511e-01 ,  2.60981822621226e+00 ,  4.01863049793049e-01 ,  2.01931908293421e+00 ,  1.12066591420180e+00 ,  1.01334179939411e+00 ,  1.30116775216391e+00 ,  1.62357783731801e-01 ,  1.67189612866917e+00 ,  2.10362824305197e+00 , -1.09269544261782e+00 ,  2.01615449320386e+00 ,  5.68127131792841e-01 ,  6.44248088386151e-01 ,  2.93562258785401e+00 , -6.17133461552485e-01 ,  3.58742436838797e-01 ,  3.22138636035490e+00 ,  1.30046996073769e+00 ,  1.44276136689252e+00 ,  3.78933746336662e+00 ,  9.22311705692830e-01 ,  1.99704374459824e+00 ,  5.07301683409079e+00 ,  2.02246752343104e+00 ,  2.79278656996483e+00 ,  5.73033824749834e+00 , -3.47503219826831e-01 ,  2.88075898654219e+00 ,  4.91606149982095e+00 , -1.11694785986929e+00 ,  3.07221002356498e+00 ,  5.89544447655073e+00 , -4.99536295986837e-01 ,  3.44487668608325e+00 ,  3.69176319857068e+00 , -1.46834499137075e+00 ,  4.48166782237923e+00 ,  3.39493264235618e+00 , -7.83769205582526e-01 ,  5.50438971353099e+00 ,  2.48882395278260e+00 , -2.75799099213347e+00 ,  3.92495256939421e+00 ,  2.71619289481911e+00 , -3.78135696829132e+00 ,  4.61551513575064e+00 ,  2.79458922419504e+00 , -2.72095052577993e+00 ,  2.65771368144152e+00 ,  2.32961060643832e+00 , -3.82665276706169e+00 ,  1.76962701055572e+00 ,  1.97356017376723e+00 , -3.32895254612084e+00 ,  9.30348393184138e-01 ,  7.47884086890626e-01 , -4.27769626860396e+00 ,  1.01191620612976e+00 ,  3.21888419967310e+00 , -5.40372071278918e+00 ,  6.94412494083765e-01 ,  3.37366369769584e+00 , -3.34783831861565e+00 ,  6.94875916723317e-01 ,  4.17962840215950e+00 , -3.66393375068949e+00 ,  5.47010811552680e-02 ,  5.42834565141154e+00 , -2.30064557995352e+00 , -2.50659883831275e-01 ,  6.14233651906525e+00 , -4.47796260751307e+00 ,  9.91786874552058e-01 ,  6.41626978680100e+00 , -5.35495949570760e+00 ,  5.04890471189771e-01 ,  7.15442118917469e+00 , -6.26541633087511e+00 ,  3.59847028193186e+00 ,  6.81932179226784e+00 , -7.06445113897255e+00 ,  4.28560690560506e+00 ,  7.50427047400559e+00 , -6.61009946542058e+00 ,  3.18235894718735e+00 ,  5.56884010745485e+00 , -4.13928779142226e+00 ,  2.25559683160842e+00 ,  6.42861701269159e+00 , -4.79223268771666e+00 ,  3.26242570623937e+00 ,  7.16806907554133e+00 , -4.01247099914300e+00 ,  4.66002856193637e+00 ,  7.28260341532478e+00 ).
+colvars:   Done calculating colvar "fitting_group1"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( 64.6761 , 6.46761 , 12.9352 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( 64.6761 , 6.46761 , 12.9352 ) to colvar "one".
+colvars: Adding total bias energy: 54.5456
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "group1".
+colvars:   Done updating colvar "group1".
+colvars:   Updating colvar "group2".
+colvars:   Done updating colvar "group2".
+colvars:   Updating colvar "fitting_group1".
+colvars:   Done updating colvar "fitting_group1".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( 64.6761 , 6.46761 , 12.9352 )
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( -5.14375 , -0.512863 , -1.36279 )
+colvars:   ( -4.41077 , -0.43978 , -1.16859 )
+colvars:   ( -4.41077 , -0.43978 , -1.16859 )
+colvars:   ( -5.87527 , -0.5858 , -1.5566 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.909017 , 0.20443 , 0.607544 )
+colvars:   ( 0.789318 , 0.275132 , 0.631553 )
+colvars:   ( 0.772123 , 0.269017 , 0.614048 )
+colvars:   ( 0.678088 , 0.274001 , 0.567808 )
+colvars:   ( 0.666238 , 0.206052 , 0.473678 )
+colvars:   ( 0.59205 , 0.351153 , 0.618972 )
+colvars:   ( 0.48554 , 0.363463 , 0.575179 )
+colvars:   ( 0.409228 , 0.461198 , 0.658292 )
+colvars:   ( 0.403378 , 0.317597 , 0.470111 )
+colvars:   ( 0.369117 , 0.27438 , 0.395276 )
+colvars:   ( 0.373041 , 0.323572 , 0.460815 )
+colvars:   ( 0.301249 , 0.279631 , 0.364032 )
+colvars:   ( 0.273071 , 0.309845 , 0.387158 )
+colvars:   ( 0.363511 , 0.180995 , 0.27189 )
+colvars:   ( 0.304919 , 0.136099 , 0.18127 )
+colvars:   ( 0.486043 , 0.145005 , 0.294165 )
+colvars:   ( 0.558446 , 0.0530113 , 0.216254 )
+colvars:   ( 0.687506 , 0.0336974 , 0.263657 )
+colvars:   ( 0.568092 , 0.0197369 , 0.178811 )
+colvars:   ( 0.552385 , -0.0467322 , 0.0844263 )
+colvars:   ( 0.589888 , 0.0679639 , 0.253115 )
+colvars:   ( 0.589463 , 0.0504879 , 0.230375 )
+colvars:   ( 0.626794 , 0.116114 , 0.335782 )
+colvars:   ( 0.465543 , 0.0531392 , 0.164394 )
+colvars:   ( 0.459168 , -0.0042856 , 0.0868822 )
+colvars:   ( 0.36341 , 0.11887 , 0.191839 )
+colvars:   ( 0.239134 , 0.12586 , 0.131246 )
+colvars:   ( 0.147406 , 0.212258 , 0.191129 )
+colvars:   ( 0.210277 , 0.0510297 , 0.0187322 )
+colvars:   ( 0.161495 , 0.0131664 , -0.0573398 )
+colvars:   ( 0.242776 , 0.026416 , 0.00523774 )
+colvars:   ( 0.228057 , -0.0469302 , -0.0974483 )
+colvars:   ( 0.262137 , -0.0487927 , -0.0807623 )
+colvars:   ( 0.303616 , -0.133786 , -0.166976 )
+colvars:   ( 0.259646 , -0.188419 , -0.261946 )
+colvars:   ( 0.419071 , -0.147905 , -0.120502 )
+colvars:   ( 0.496921 , -0.224164 , -0.175101 )
+colvars:   ( 0.628144 , -0.22522 , -0.102978 )
+colvars:   ( 0.450769 , -0.230349 , -0.20891 )
+colvars:   ( 0.456495 , -0.299752 , -0.29507 )
+colvars:   ( 0.402793 , -0.157023 , -0.141359 )
+colvars:   ( 0.349646 , -0.152317 , -0.16506 )
+colvars:   ( 0.333865 , -0.0649427 , -0.061391 )
+colvars:   ( 0.226349 , -0.162778 , -0.247576 )
+colvars:   ( 0.202543 , -0.206384 , -0.317056 )
+colvars:   ( 0.0235368 , -0.21043 , -0.422507 )
+colvars:   ( -0.0673859 , -0.22968 , -0.498209 )
+colvars:   ( 0.12317 , -0.25936 , -0.429718 )
+colvars:   ( 0.143874 , -0.121836 , -0.241042 )
+colvars:   ( 0.0244801 , -0.127687 , -0.315435 )
+colvars:   ( -0.0648778 , -0.0463245 , -0.260709 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Communicating a colvar force from atom group to the MD engine.
+colvars:   Applying force on main group :
+colvars:   ( 5.14375 , 0.512863 , 1.36279 )
+colvars:   ( 4.41077 , 0.43978 , 1.16859 )
+colvars:   ( 4.41077 , 0.43978 , 1.16859 )
+colvars:   ( 5.87527 , 0.5858 , 1.5566 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( -0.625368 , -0.0844664 , -0.35261 )
+colvars:   ( -0.564389 , -0.170315 , -0.317356 )
+colvars:   ( -0.509508 , -0.147373 , -0.255728 )
+colvars:   ( -0.528612 , -0.198378 , -0.290017 )
+colvars:   ( -0.518649 , -0.136771 , -0.26169 )
+colvars:   ( -0.507237 , -0.294051 , -0.297227 )
+colvars:   ( -0.478424 , -0.335553 , -0.280849 )
+colvars:   ( -0.459758 , -0.447272 , -0.295551 )
+colvars:   ( -0.413631 , -0.298213 , -0.205031 )
+colvars:   ( -0.411117 , -0.271521 , -0.194558 )
+colvars:   ( -0.360291 , -0.292294 , -0.150021 )
+colvars:   ( -0.297551 , -0.253428 , -0.0757988 )
+colvars:   ( -0.244824 , -0.269019 , -0.0278188 )
+colvars:   ( -0.314798 , -0.145936 , -0.0609419 )
+colvars:   ( -0.283992 , -0.115013 , -0.0209648 )
+colvars:   ( -0.366841 , -0.0866503 , -0.0952017 )
+colvars:   ( -0.391423 , 0.0156314 , -0.0892212 )
+colvars:   ( -0.438282 , 0.0646406 , -0.121372 )
+colvars:   ( -0.433092 , 0.031424 , -0.126102 )
+colvars:   ( -0.421451 , 0.090866 , -0.0967462 )
+colvars:   ( -0.481165 , -0.0250553 , -0.190941 )
+colvars:   ( -0.519878 , -0.0264336 , -0.229995 )
+colvars:   ( -0.573354 , -0.0949003 , -0.303803 )
+colvars:   ( -0.470575 , -0.0570841 , -0.189926 )
+colvars:   ( -0.478772 , -0.0109091 , -0.184331 )
+colvars:   ( -0.416224 , -0.134236 , -0.158693 )
+colvars:   ( -0.360754 , -0.166255 , -0.112877 )
+colvars:   ( -0.31093 , -0.26006 , -0.0911316 )
+colvars:   ( -0.316492 , -0.0900499 , -0.0459571 )
+colvars:   ( -0.305303 , -0.0702667 , -0.0288864 )
+colvars:   ( -0.291645 , -0.0434603 , -0.00725477 )
+colvars:   ( -0.252887 , 0.0346661 , 0.0547448 )
+colvars:   ( -0.22631 , 0.0619076 , 0.0894017 )
+colvars:   ( -0.296752 , 0.124994 , 0.0379104 )
+colvars:   ( -0.270056 , 0.168889 , 0.0776549 )
+colvars:   ( -0.366086 , 0.153811 , -0.0227007 )
+colvars:   ( -0.415142 , 0.2331 , -0.0480107 )
+colvars:   ( -0.485326 , 0.255996 , -0.111236 )
+colvars:   ( -0.431671 , 0.212772 , -0.0705746 )
+colvars:   ( -0.436297 , 0.276346 , -0.0562233 )
+colvars:   ( -0.440388 , 0.122639 , -0.106169 )
+colvars:   ( -0.452415 , 0.0915445 , -0.127452 )
+colvars:   ( -0.477876 , -0.00581152 , -0.181915 )
+colvars:   ( -0.386607 , 0.0804178 , -0.065083 )
+colvars:   ( -0.392129 , 0.10813 , -0.0623269 )
+colvars:   ( -0.220553 , 0.115492 , 0.111136 )
+colvars:   ( -0.171755 , 0.117928 , 0.160573 )
+colvars:   ( -0.242947 , 0.190464 , 0.111153 )
+colvars:   ( -0.322416 , 0.0381802 , -0.0136105 )
+colvars:   ( -0.256279 , 0.024571 , 0.0483461 )
+colvars:   ( -0.202335 , -0.0618573 , 0.0764049 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 40.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.colvars.traj".
+colvars: Saving collective variables state to "test.restart.tmp.colvars.state".
+colvars: Using colvarproxy_namd::output_stream()
+colvars:   Writing formatted state for bias "harmonic1"
+colvars: colvarmodule::end_of_step(), step = 40.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "group1".
+colvars:   End of step for colvar "group2".
+colvars:   End of step for colvar "fitting_group1".
+colvars: ----------------------------------------------------------------------
+colvars: Step 40, atoms_new_colvar_forces = { ( -4.86010500487513e+00 , -3.92899476781565e-01 , -1.10785721873104e+00 ), ( -4.18584012135942e+00 , -3.34962322561261e-01 , -8.54396583409615e-01 ), ( -4.26129258537055e+00 , -3.64157246411969e-01 , -8.90801999102965e-01 ), ( -5.72768189464099e+00 , -5.16518692575566e-01 , -1.34461147393970e+00 ), (  2.62614933737386e-01 ,  1.21643196582163e-01 ,  3.58320228267059e-01 ), (  5.22856653164363e+00 ,  5.69964893972689e-01 ,  1.68453660030878e+00 ), (  4.41788419879669e+00 ,  4.67689682026466e-01 ,  1.46292282216087e+00 ), ( -5.05309252132559e-02 ,  1.39257115269364e-02 ,  3.62741493084848e-01 ), (  4.40051564040493e+00 ,  4.59164448844135e-01 ,  1.43367269992625e+00 ), (  5.83327082858468e+00 ,  5.88658850729039e-01 ,  1.75731846986772e+00 ), (  1.27500039872741e-02 ,  3.12783106080479e-02 ,  3.10793732251512e-01 ), (  3.69805211512170e-03 ,  2.62025486681574e-02 ,  2.88233477601792e-01 ), (  2.82471623542027e-02 ,  4.08261801951898e-02 ,  3.59339489691045e-01 ), (  4.87126546060106e-02 ,  3.50583306953602e-02 ,  2.10947915841365e-01 ), (  2.09264208987602e-02 ,  2.10868507446829e-02 ,  1.60305126941948e-01 ), (  1.19201158802730e-01 ,  5.83549571087401e-02 ,  1.98963090804411e-01 ), (  1.67022234450991e-01 ,  6.86426967088851e-02 ,  1.27033160175296e-01 ), (  2.49223370441218e-01 ,  9.83379500123318e-02 ,  1.42284699220159e-01 ), (  1.35000114916889e-01 ,  5.11609815544152e-02 ,  5.27083545084148e-02 ), (  1.30933975271148e-01 ,  4.41337908242187e-02 , -1.23198772055619e-02 ), (  1.08723128264765e-01 ,  4.29086581040898e-02 ,  6.21748839294782e-02 ), (  6.95855807919954e-02 ,  2.40542268943943e-02 ,  3.80060658965092e-04 ), (  5.34401709694688e-02 ,  2.12133864559464e-02 ,  3.19793165209076e-02 ), ( -5.03187648228520e-03 , -3.94494665803143e-03 , -2.55313892881111e-02 ), ( -1.96042067736224e-02 , -1.51947328419243e-02 , -9.74491528415509e-02 ), ( -5.28140476899892e-02 , -1.53652878309355e-02 ,  3.31463057759504e-02 ), ( -1.21619293554667e-01 , -4.03951395042048e-02 ,  1.83695676879411e-02 ), ( -1.63523861300645e-01 , -4.78017821499703e-02 ,  9.99976808830524e-02 ), ( -1.06214451109011e-01 , -3.90202332767928e-02 , -2.72249337865024e-02 ), ( -1.43808766912087e-01 , -5.71003535725851e-02 , -8.62262480146662e-02 ), ( -4.88691380386168e-02 , -1.70443490260226e-02 , -2.01703003472374e-03 ), ( -2.48292115802329e-02 , -1.22641177815657e-02 , -4.27034572360182e-02 ), (  3.58272815045241e-02 ,  1.31149152258394e-02 ,  8.63941847240535e-03 ), (  6.86386165582842e-03 , -8.79191657407025e-03 , -1.29065382176512e-01 ), ( -1.04095724900709e-02 , -1.95306413489265e-02 , -1.84291124342117e-01 ), (  5.29844218525999e-02 ,  5.90661814191340e-03 , -1.43202552188758e-01 ), (  8.17782812299959e-02 ,  8.93602219704753e-03 , -2.23111662214294e-01 ), (  1.42817498250238e-01 ,  3.07766230419280e-02 , -2.14213517111727e-01 ), (  1.90975872719274e-02 , -1.75768123337172e-02 , -2.79485105483733e-01 ), (  2.01987133536012e-02 , -2.34065200978483e-02 , -3.51292930914822e-01 ), ( -3.75954707463619e-02 , -3.43840123366401e-02 , -2.47528167059879e-01 ), ( -1.02768759885532e-01 , -6.07723846491564e-02 , -2.92512391019645e-01 ), ( -1.44011086499806e-01 , -7.07542340805300e-02 , -2.43306450783254e-01 ), ( -1.60258548256346e-01 , -8.23604570604809e-02 , -3.12659079784094e-01 ), ( -1.89585960104167e-01 , -9.82545854569550e-02 , -3.79382475231133e-01 ), ( -1.97016290220132e-01 , -9.49380420681069e-02 , -3.11370803813321e-01 ), ( -2.39141293687696e-01 , -1.11751250135048e-01 , -3.37636382369183e-01 ), ( -1.19776646754559e-01 , -6.88966356000031e-02 , -3.18565456170577e-01 ), ( -1.78542464818243e-01 , -8.36558831046468e-02 , -2.54652758549066e-01 ), ( -2.31799270250000e-01 , -1.03115915983205e-01 , -2.67088981711532e-01 ), ( -2.67213057543186e-01 , -1.08181859060886e-01 , -1.84304010066073e-01 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 40, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 40, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Saving collective variables state to "test.restart.colvars.state".
+colvars: Using colvarproxy_namd::output_stream()
+colvars:   Writing formatted state for bias "harmonic1"
diff --git a/namd/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed-fit-forces/AutoDiff/test.restart.colvars.state.stripped b/namd/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed-fit-forces/AutoDiff/test.restart.colvars.state.stripped
new file mode 100644
index 000000000..946d37af4
--- /dev/null
+++ b/namd/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed-fit-forces/AutoDiff/test.restart.colvars.state.stripped
@@ -0,0 +1,32 @@
+configuration {
+  step           40
+  dt 1.000000e+00
+}
+
+colvar {
+  name one
+  x (     -0.27307300305554 ,    -0.018432842866091 ,      0.96181670047161 )
+}
+
+colvar {
+  name group1
+  x (       8.1149547406244 ,     0.039025973728438 ,      -0.6883939751094 ,       6.7853094963308 ,     -0.62690773735816 ,     -0.48927248081367 ,       6.0570819222823 ,      -0.3204984026977 ,      0.79983438945443 ,       4.8474758357047 ,     -0.15265005661356 ,      0.78539193495272 )
+}
+
+colvar {
+  name group2
+  x (       6.7569195116675 ,     -0.31726772022198 ,       1.9526785556885 ,       6.1045094882016 ,     -0.24248172346477 ,       3.2933184881202 ,       5.3025069575603 ,       1.0670731950028 ,       3.3674918263121 ,       4.1976525207215 ,       1.0093055490164 ,       3.8928528477676 )
+}
+
+colvar {
+  name fitting_group1
+  x (       8.1149547406244 ,     0.039025973728438 ,      -0.6883939751094 ,       6.7853094963308 ,     -0.62690773735816 ,     -0.48927248081367 ,        7.010066781814 ,      -2.1149340872622 ,     -0.79871868234416 ,       6.0570819222823 ,      -0.3204984026977 ,      0.79983438945443 ,       4.8474758357047 ,     -0.15265005661356 ,      0.78539193495272 ,       6.7569195116675 ,     -0.31726772022198 ,       1.9526785556885 ,       6.1045094882016 ,     -0.24248172346477 ,       3.2933184881202 ,       7.1490449752629 ,     -0.37058757233971 ,       4.4399196197799 ,       5.3025069575603 ,       1.0670731950028 ,       3.3674918263121 ,       4.1976525207215 ,       1.0093055490164 ,       3.8928528477676 ,       5.8493891412547 ,        2.259999877851 ,       2.9491637404497 ,       5.1330973450144 ,       3.5061330235678 ,       2.8406622822242 ,       6.2433790945366 ,       4.4147409098211 ,       2.2802690895513 ,       3.8716714078007 ,       3.6077840924352 ,       1.9988572259436 ,       2.8683227898067 ,       4.1497902846583 ,       2.4027808174741 ,       3.9037961131111 ,       3.1123185616756 ,       0.8010841726464 ,       2.7470790455553 ,       3.1841148212122 ,     -0.09556990656272 ,       3.1556634001638 ,       2.6652943276712 ,      -1.5007967041156 ,       1.6653262429665 ,       2.3057555454737 ,      0.47631763100361 ,      0.44560810177051 ,       2.6098182262123 ,      0.40186304979305 ,       2.0193190829342 ,       1.1206659142018 ,       1.0133417993941 ,       1.3011677521639 ,       0.1623577837318 ,       1.6718961286692 ,        2.103628243052 ,      -1.0926954426178 ,       2.0161544932039 ,      0.56812713179284 ,      0.64424808838615 ,        2.935622587854 ,     -0.61713346155249 ,       0.3587424368388 ,       3.2213863603549 ,       1.3004699607377 ,       1.4427613668925 ,       3.7893374633666 ,      0.92231170569283 ,       1.9970437445982 ,       5.0730168340908 ,        2.022467523431 ,       2.7927865699648 ,       5.7303382474983 ,     -0.34750321982683 ,       2.8807589865422 ,        4.916061499821 ,      -1.1169478598693 ,        3.072210023565 ,       5.8954444765507 ,     -0.49953629598684 ,       3.4448766860833 ,       3.6917631985707 ,      -1.4683449913708 ,       4.4816678223792 ,       3.3949326423562 ,     -0.78376920558253 ,        5.504389713531 ,       2.4888239527826 ,      -2.7579909921335 ,       3.9249525693942 ,       2.7161928948191 ,      -3.7813569682913 ,       4.6155151357506 ,        2.794589224195 ,      -2.7209505257799 ,       2.6577136814415 ,       2.3296106064383 ,      -3.8266527670617 ,       1.7696270105557 ,       1.9735601737672 ,      -3.3289525461208 ,      0.93034839318414 ,      0.74788408689063 ,       -4.277696268604 ,       1.0119162061298 ,       3.2188841996731 ,      -5.4037207127892 ,      0.69441249408377 ,       3.3736636976958 ,      -3.3478383186157 ,      0.69487591672332 ,       4.1796284021595 ,      -3.6639337506895 ,     0.054701081155268 ,       5.4283456514115 ,      -2.3006455799535 ,     -0.25065988383128 ,       6.1423365190653 ,      -4.4779626075131 ,      0.99178687455206 ,        6.416269786801 ,      -5.3549594957076 ,      0.50489047118977 ,       7.1544211891747 ,      -6.2654163308751 ,       3.5984702819319 ,       6.8193217922678 ,      -7.0644511389725 ,       4.2856069056051 ,       7.5042704740056 ,      -6.6100994654206 ,       3.1823589471874 ,       5.5688401074549 ,      -4.1392877914223 ,       2.2555968316084 ,       6.4286170126916 ,      -4.7922326877167 ,       3.2624257062394 ,       7.1680690755413 ,       -4.012470999143 ,       4.6600285619364 ,       7.2826034153248 )
+}
+
+restraint {
+  configuration {
+    step 40
+    name harmonic1
+  }
+}
+
diff --git a/namd/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed-fit-forces/AutoDiff/test.restart.colvars.traj b/namd/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed-fit-forces/AutoDiff/test.restart.colvars.traj
new file mode 100644
index 000000000..b1cdf8add
--- /dev/null
+++ b/namd/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed-fit-forces/AutoDiff/test.restart.colvars.traj
@@ -0,0 +1,22 @@
+# step         one                                                                       fa_one                                                                     group1                                                                                                                                                                                                                                                                                             group2                                                                                                                                                                                                                                                                                             fitting_group1                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                             E_harmonic1          
+          20   ( -3.03604040816661e-01 , -7.30129413476793e-05 ,  9.52798289812123e-01 ) (  6.60362557644092e+01 ,  6.60362557644092e+00 ,  1.32072511528818e+01 )  (  8.28395647975654e+00 ,  4.03340897024664e-02 , -7.54692774870218e-01 ,  6.93309162587977e+00 , -5.51889783293773e-01 , -5.76983005148295e-01 ,  6.15539697115169e+00 , -3.75946650901275e-01 ,  7.29836106505539e-01 ,  4.94922690224466e+00 , -1.63317394986167e-01 ,  7.22359271565317e-01 )  (  6.86380352982087e+00 , -2.63219177953716e-01 ,  1.90772419892779e+00 ,  6.17691953526213e+00 , -1.61108143509896e-01 ,  3.19478974379045e+00 ,  5.32107707515329e+00 ,  1.09515793062643e+00 ,  3.35244522340509e+00 ,  4.16123115092757e+00 ,  1.02516007382529e+00 ,  3.69345890865362e+00 )  (  8.28395647975654e+00 ,  4.03340897024664e-02 , -7.54692774870218e-01 ,  6.93309162587977e+00 , -5.51889783293773e-01 , -5.76983005148295e-01 ,  7.04807620251723e+00 , -2.05133477367044e+00 , -9.33771348201489e-01 ,  6.15539697115169e+00 , -3.75946650901275e-01 ,  7.29836106505539e-01 ,  4.94922690224466e+00 , -1.63317394986167e-01 ,  7.22359271565317e-01 ,  6.86380352982087e+00 , -2.63219177953716e-01 ,  1.90772419892779e+00 ,  6.17691953526213e+00 , -1.61108143509896e-01 ,  3.19478974379045e+00 ,  7.08090810208157e+00 , -3.54960206328871e-01 ,  4.31465862512141e+00 ,  5.32107707515329e+00 ,  1.09515793062643e+00 ,  3.35244522340509e+00 ,  4.16123115092757e+00 ,  1.02516007382529e+00 ,  3.69345890865362e+00 ,  5.84329957482954e+00 ,  2.25357789440387e+00 ,  2.99029634178557e+00 ,  5.23840552251523e+00 ,  3.57837540262567e+00 ,  2.92153540509063e+00 ,  6.32239936732264e+00 ,  4.50114415879910e+00 ,  2.36555848317626e+00 ,  3.88183129123417e+00 ,  3.70647217841465e+00 ,  2.04446441001327e+00 ,  2.79207363733137e+00 ,  4.16083623147590e+00 ,  2.48776387374853e+00 ,  3.93867988998728e+00 ,  3.23958597178669e+00 ,  7.31263899796578e-01 ,  2.66248945511966e+00 ,  3.00628499925364e+00 , -1.03690172076150e-01 ,  3.05302375767742e+00 ,  2.70509817299964e+00 , -1.51512643940498e+00 ,  1.59784772643429e+00 ,  2.18319085344327e+00 ,  4.45897593419401e-01 ,  3.79355366684171e-01 ,  2.58121370980211e+00 ,  5.10152926953013e-01 ,  2.04759040304637e+00 ,  1.07065023631519e+00 ,  1.06972392727901e+00 ,  1.16906991772277e+00 ,  1.16582953129249e-01 ,  1.69742263801853e+00 ,  2.04318038776227e+00 , -1.10330455819436e+00 ,  2.01060053168732e+00 ,  5.62103826058360e-01 ,  6.11785045714727e-01 ,  2.94280518104649e+00 , -6.01999585869718e-01 ,  3.49685207892384e-01 ,  3.16153017132967e+00 ,  1.31672099166815e+00 ,  1.34576172873528e+00 ,  3.77544239455742e+00 ,  8.42673560544634e-01 ,  1.97879904158510e+00 ,  5.02542342332618e+00 ,  2.07961569595841e+00 ,  2.68780631015424e+00 ,  5.68212939555367e+00 , -3.37391048688651e-01 ,  2.91469615243309e+00 ,  4.96799415845159e+00 , -1.13714647010933e+00 ,  3.06246953453401e+00 ,  5.88777409320388e+00 , -5.11797261215062e-01 ,  3.53529000247540e+00 ,  3.84631509860824e+00 , -1.51805034913830e+00 ,  4.53919006914023e+00 ,  3.44426088435633e+00 , -6.99615591667867e-01 ,  5.41439548829936e+00 ,  2.46379124164586e+00 , -2.76022875458268e+00 ,  3.88950075000640e+00 ,  2.89497519604018e+00 , -3.81748968192835e+00 ,  4.50990478569222e+00 ,  2.81462848550707e+00 , -2.62517142845536e+00 ,  2.67328863694572e+00 ,  2.40143232345677e+00 , -3.77269637339072e+00 ,  1.80371844301910e+00 ,  1.99827799817643e+00 , -3.38865951847747e+00 ,  8.86721545958307e-01 ,  8.74097883787267e-01 , -4.32255042169857e+00 ,  1.07000828182024e+00 ,  3.21216994880678e+00 , -5.49997292122287e+00 ,  8.18760985472524e-01 ,  3.32918533840020e+00 , -3.36906334816240e+00 ,  6.91577442715154e-01 ,  4.20412887194558e+00 , -3.70112509965331e+00 ,  4.62063662171233e-02 ,  5.43409253977396e+00 , -2.39039017785424e+00 , -3.17099337302450e-01 ,  6.17010947430015e+00 , -4.46182928271480e+00 ,  9.86809181499275e-01 ,  6.43957436937118e+00 , -5.35888370672653e+00 ,  5.98110042337499e-01 ,  7.21795763445978e+00 , -6.23833250969378e+00 ,  3.60548245793384e+00 ,  6.73364430610127e+00 , -6.96021578799442e+00 ,  4.29774701856807e+00 ,  7.47564328502527e+00 , -6.74140398797900e+00 ,  3.18225753043178e+00 ,  5.50784930308555e+00 , -4.12875245539737e+00 ,  2.24621190954430e+00 ,  6.40966372395121e+00 , -4.80893655605122e+00 ,  3.20662718717156e+00 ,  7.24170225108268e+00 , -4.09508886188165e+00 ,  4.57548964325637e+00 ,  7.28281236262029e+00 )   5.65386573831414e+01
+          21   ( -3.02299978352974e-01 , -1.10908187249818e-03 ,  9.53212197270467e-01 ) (  6.59775965870217e+01 ,  6.59775965870217e+00 ,  1.31955193174043e+01 )  (  8.27977574068469e+00 ,  4.02528291673913e-02 , -7.52057108166630e-01 ,  6.92099506493311e+00 , -5.53213682491376e-01 , -5.69426147303285e-01 ,  6.15694677141603e+00 , -3.82089095587422e-01 ,  7.37277734299099e-01 ,  4.94246607501893e+00 , -1.59790516152810e-01 ,  7.24752036501007e-01 )  (  6.85715505294327e+00 , -2.64188295117223e-01 ,  1.91537420101822e+00 ,  6.17190026416596e+00 , -1.68100574783552e-01 ,  3.19004474570480e+00 ,  5.32714081832865e+00 ,  1.09165312730471e+00 ,  3.35584946545827e+00 ,  4.16330605896384e+00 ,  1.02282521639228e+00 ,  3.70089104134379e+00 )  (  8.27977574068469e+00 ,  4.02528291673913e-02 , -7.52057108166630e-01 ,  6.92099506493311e+00 , -5.53213682491376e-01 , -5.69426147303285e-01 ,  7.04473198105960e+00 , -2.05327920797844e+00 , -9.29375006637541e-01 ,  6.15694677141603e+00 , -3.82089095587422e-01 ,  7.37277734299099e-01 ,  4.94246607501893e+00 , -1.59790516152810e-01 ,  7.24752036501007e-01 ,  6.85715505294327e+00 , -2.64188295117223e-01 ,  1.91537420101822e+00 ,  6.17190026416596e+00 , -1.68100574783552e-01 ,  3.19004474570480e+00 ,  7.08349974932374e+00 , -3.54003860502016e-01 ,  4.32205906386207e+00 ,  5.32714081832865e+00 ,  1.09165312730471e+00 ,  3.35584946545827e+00 ,  4.16330605896384e+00 ,  1.02282521639228e+00 ,  3.70089104134379e+00 ,  5.84076474641052e+00 ,  2.25536979270325e+00 ,  2.98832898375822e+00 ,  5.23587857093527e+00 ,  3.57669110122797e+00 ,  2.92166897452928e+00 ,  6.32156958072965e+00 ,  4.49988622761485e+00 ,  2.35565128281177e+00 ,  3.87689241246030e+00 ,  3.70006461122386e+00 ,  2.04452990951658e+00 ,  2.79071649208267e+00 ,  4.16332485499335e+00 ,  2.48256664176617e+00 ,  3.94115111212568e+00 ,  3.23747951589492e+00 ,  7.30802489699480e-01 ,  2.66973082330689e+00 ,  3.00547149084645e+00 , -1.01477303070280e-01 ,  3.05934866991274e+00 ,  2.69953472563322e+00 , -1.51501433052804e+00 ,  1.59651250234961e+00 ,  2.17844111925864e+00 ,  4.39559175880339e-01 ,  3.76047644814525e-01 ,  2.58920379782601e+00 ,  5.06286618437136e-01 ,  2.05518303906289e+00 ,  1.08608294356329e+00 ,  1.06507897580422e+00 ,  1.16752914107841e+00 ,  1.17153377091661e-01 ,  1.69892244776945e+00 ,  2.04674784123738e+00 , -1.09987382702508e+00 ,  2.01323738316812e+00 ,  5.63968280702454e-01 ,  6.13311674880878e-01 ,  2.94797623919976e+00 , -5.96930658286561e-01 ,  3.50029768580982e-01 ,  3.16120628953547e+00 ,  1.31336537228541e+00 ,  1.34641721755719e+00 ,  3.76643935962485e+00 ,  8.40728449927844e-01 ,  1.98098520536555e+00 ,  5.02555184853601e+00 ,  2.08820061944047e+00 ,  2.69718674093485e+00 ,  5.68890384646120e+00 , -3.38114968555006e-01 ,  2.91390005959590e+00 ,  4.96861695275058e+00 , -1.13362055740874e+00 ,  3.06346357994511e+00 ,  5.88511738748569e+00 , -5.16891315828975e-01 ,  3.52804588261768e+00 ,  3.84367741672581e+00 , -1.51813147003523e+00 ,  4.53539145184990e+00 ,  3.43581998125376e+00 , -6.99361331071878e-01 ,  5.41613871574232e+00 ,  2.46552726451282e+00 , -2.75639385539036e+00 ,  3.89649838479966e+00 ,  2.88910160993987e+00 , -3.81645795712067e+00 ,  4.51561102856821e+00 ,  2.81377417640470e+00 , -2.63072320794555e+00 ,  2.67070099638364e+00 ,  2.39430060280448e+00 , -3.77613361942622e+00 ,  1.80233455186507e+00 ,  1.99826039719624e+00 , -3.38443261847325e+00 ,  8.86024620907593e-01 ,  8.67866695010067e-01 , -4.31779735421500e+00 ,  1.07008299629866e+00 ,  3.20965805787089e+00 , -5.49784639932540e+00 ,  8.11531039486521e-01 ,  3.32983458708000e+00 , -3.36644838334232e+00 ,  6.95528858554952e-01 ,  4.20698539052351e+00 , -3.69486418291344e+00 ,  5.14459899190286e-02 ,  5.43563090521232e+00 , -2.39154195444351e+00 , -3.19136836845920e-01 ,  6.16781250330953e+00 , -4.46099237623323e+00 ,  9.79156472164992e-01 ,  6.43749791116706e+00 , -5.36134076822315e+00 ,  5.96438183369795e-01 ,  7.21887189473186e+00 , -6.24403048306993e+00 ,  3.61110702709758e+00 ,  6.73779050651341e+00 , -6.96384309159946e+00 ,  4.29725442143745e+00 ,  7.47971710345799e+00 , -6.73489973132291e+00 ,  3.17847947242598e+00 ,  5.50650590430004e+00 , -4.12692317265498e+00 ,  2.24428240880414e+00 ,  6.40348191725874e+00 , -4.80736530051318e+00 ,  3.21376399330973e+00 ,  7.24613849765850e+00 , -4.08941478160782e+00 ,  4.56964182139912e+00 ,  7.28001954395008e+00 )   5.64539548629295e+01
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+          40   ( -2.73073003055543e-01 , -1.84328428660908e-02 ,  9.61816700471613e-01 ) (  6.46761268758138e+01 ,  6.46761268758138e+00 ,  1.29352253751628e+01 )  (  8.11495474062438e+00 ,  3.90259737284379e-02 , -6.88393975109401e-01 ,  6.78530949633075e+00 , -6.26907737358158e-01 , -4.89272480813665e-01 ,  6.05708192228230e+00 , -3.20498402697696e-01 ,  7.99834389454430e-01 ,  4.84747583570465e+00 , -1.52650056613561e-01 ,  7.85391934952724e-01 )  (  6.75691951166751e+00 , -3.17267720221977e-01 ,  1.95267855568845e+00 ,  6.10450948820159e+00 , -2.42481723464772e-01 ,  3.29331848812019e+00 ,  5.30250695756027e+00 ,  1.06707319500285e+00 ,  3.36749182631206e+00 ,  4.19765252072150e+00 ,  1.00930554901639e+00 ,  3.89285284776761e+00 )  (  8.11495474062438e+00 ,  3.90259737284379e-02 , -6.88393975109401e-01 ,  6.78530949633075e+00 , -6.26907737358158e-01 , -4.89272480813665e-01 ,  7.01006678181398e+00 , -2.11493408726218e+00 , -7.98718682344158e-01 ,  6.05708192228230e+00 , -3.20498402697696e-01 ,  7.99834389454430e-01 ,  4.84747583570465e+00 , -1.52650056613561e-01 ,  7.85391934952724e-01 ,  6.75691951166751e+00 , -3.17267720221977e-01 ,  1.95267855568845e+00 ,  6.10450948820159e+00 , -2.42481723464772e-01 ,  3.29331848812019e+00 ,  7.14904497526293e+00 , -3.70587572339713e-01 ,  4.43991961977992e+00 ,  5.30250695756027e+00 ,  1.06707319500285e+00 ,  3.36749182631206e+00 ,  4.19765252072150e+00 ,  1.00930554901639e+00 ,  3.89285284776761e+00 ,  5.84938914125474e+00 ,  2.25999987785099e+00 ,  2.94916374044967e+00 ,  5.13309734501436e+00 ,  3.50613302356783e+00 ,  2.84066228222419e+00 ,  6.24337909453664e+00 ,  4.41474090982113e+00 ,  2.28026908955126e+00 ,  3.87167140780073e+00 ,  3.60778409243525e+00 ,  1.99885722594360e+00 ,  2.86832278980672e+00 ,  4.14979028465830e+00 ,  2.40278081747413e+00 ,  3.90379611311113e+00 ,  3.11231856167557e+00 ,  8.01084172646395e-01 ,  2.74707904555533e+00 ,  3.18411482121218e+00 , -9.55699065627204e-02 ,  3.15566340016384e+00 ,  2.66529432767118e+00 , -1.50079670411565e+00 ,  1.66532624296654e+00 ,  2.30575554547368e+00 ,  4.76317631003612e-01 ,  4.45608101770511e-01 ,  2.60981822621226e+00 ,  4.01863049793049e-01 ,  2.01931908293421e+00 ,  1.12066591420180e+00 ,  1.01334179939411e+00 ,  1.30116775216391e+00 ,  1.62357783731801e-01 ,  1.67189612866917e+00 ,  2.10362824305197e+00 , -1.09269544261782e+00 ,  2.01615449320386e+00 ,  5.68127131792841e-01 ,  6.44248088386151e-01 ,  2.93562258785401e+00 , -6.17133461552485e-01 ,  3.58742436838797e-01 ,  3.22138636035490e+00 ,  1.30046996073769e+00 ,  1.44276136689252e+00 ,  3.78933746336662e+00 ,  9.22311705692830e-01 ,  1.99704374459824e+00 ,  5.07301683409079e+00 ,  2.02246752343104e+00 ,  2.79278656996483e+00 ,  5.73033824749834e+00 , -3.47503219826831e-01 ,  2.88075898654219e+00 ,  4.91606149982095e+00 , -1.11694785986929e+00 ,  3.07221002356498e+00 ,  5.89544447655073e+00 , -4.99536295986837e-01 ,  3.44487668608325e+00 ,  3.69176319857068e+00 , -1.46834499137075e+00 ,  4.48166782237923e+00 ,  3.39493264235618e+00 , -7.83769205582526e-01 ,  5.50438971353099e+00 ,  2.48882395278260e+00 , -2.75799099213347e+00 ,  3.92495256939421e+00 ,  2.71619289481911e+00 , -3.78135696829132e+00 ,  4.61551513575064e+00 ,  2.79458922419504e+00 , -2.72095052577993e+00 ,  2.65771368144152e+00 ,  2.32961060643832e+00 , -3.82665276706169e+00 ,  1.76962701055572e+00 ,  1.97356017376723e+00 , -3.32895254612084e+00 ,  9.30348393184138e-01 ,  7.47884086890626e-01 , -4.27769626860396e+00 ,  1.01191620612976e+00 ,  3.21888419967310e+00 , -5.40372071278918e+00 ,  6.94412494083765e-01 ,  3.37366369769584e+00 , -3.34783831861565e+00 ,  6.94875916723317e-01 ,  4.17962840215950e+00 , -3.66393375068949e+00 ,  5.47010811552680e-02 ,  5.42834565141154e+00 , -2.30064557995352e+00 , -2.50659883831275e-01 ,  6.14233651906525e+00 , -4.47796260751307e+00 ,  9.91786874552058e-01 ,  6.41626978680100e+00 , -5.35495949570760e+00 ,  5.04890471189771e-01 ,  7.15442118917469e+00 , -6.26541633087511e+00 ,  3.59847028193186e+00 ,  6.81932179226784e+00 , -7.06445113897255e+00 ,  4.28560690560506e+00 ,  7.50427047400559e+00 , -6.61009946542058e+00 ,  3.18235894718735e+00 ,  5.56884010745485e+00 , -4.13928779142226e+00 ,  2.25559683160842e+00 ,  6.42861701269159e+00 , -4.79223268771666e+00 ,  3.26242570623937e+00 ,  7.16806907554133e+00 , -4.01247099914300e+00 ,  4.66002856193637e+00 ,  7.28260341532478e+00 )   5.45455543522492e+01
diff --git a/namd/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed-fit-forces/compare_with_pytorch.py b/namd/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed-fit-forces/compare_with_pytorch.py
new file mode 100644
index 000000000..86b7620e4
--- /dev/null
+++ b/namd/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed-fit-forces/compare_with_pytorch.py
@@ -0,0 +1,262 @@
+#!/usr/bin/env python3
+import torch
+import re
+import numpy as np
+
+torch.set_printoptions(precision=10)
+
+
+# function to extract grad
+def set_grad(var):
+    def hook(grad):
+        var.grad = grad
+    return hook
+
+mass1 = torch.tensor([14.0070, 12.0110, 12.0110, 15.999], dtype=torch.float64)
+
+mass2 = torch.tensor([14.0070, 12.0110, 12.0110, 15.999], dtype=torch.float64)
+
+ref_fitting_group = torch.tensor(
+    [[ 5.69469   , -1.80418   , -5.22382   ],
+       [ 6.37169   , -1.08118   , -4.10382   ],
+       [ 6.61169   ,  0.365824  , -4.58082   ],
+       [ 5.62269   , -1.09518   , -2.77982   ],
+       [ 4.39969   , -0.986176  , -2.72882   ],
+       [ 6.36569   , -1.21018   , -1.66282   ],
+       [ 5.83469   , -1.37018   , -0.318824  ],
+       [ 7.00969   , -1.45018   ,  0.678176  ],
+       [ 4.84269   , -0.296176  ,  0.126176  ],
+       [ 3.77369   , -0.596176  ,  0.648176  ],
+       [ 5.15669   ,  0.991824  , -0.113824  ],
+       [ 4.27869   ,  2.10682   ,  0.190176  ],
+       [ 5.03669   ,  3.42282   , -0.0748235 ],
+       [ 2.96669   ,  2.09282   , -0.596824  ],
+       [ 1.89969   ,  2.39182   , -0.0678235 ],
+       [ 3.01469   ,  1.69682   , -1.88382   ],
+       [ 1.84869   ,  1.57082   , -2.73482   ],
+       [ 2.30269   ,  1.40782   , -4.19882   ],
+       [ 0.962686  ,  0.399824  , -2.31982   ],
+       [-0.255314  ,  0.522824  , -2.22882   ],
+       [ 1.57569   , -0.758176  , -2.00882   ],
+       [ 0.900686  , -1.92218   , -1.46882   ],
+       [ 1.91969   , -3.07218   , -1.33582   ],
+       [ 0.223686  , -1.65518   , -0.123824  ],
+       [-0.930314  , -2.01818   ,  0.0891765 ],
+       [ 0.918686  , -0.964176  ,  0.800176  ],
+       [ 0.372686  , -0.514176  ,  2.06618   ],
+       [ 1.49069   ,  0.164824  ,  2.88418   ],
+       [-0.814314  ,  0.435824  ,  1.92118   ],
+       [-1.84631   ,  0.257824  ,  2.56118   ],
+       [-0.707314  ,  1.45482   ,  1.04518   ],
+       [-1.78431   ,  2.37982   ,  0.745176  ],
+       [-1.24331   ,  3.48882   , -0.178824  ],
+       [-3.00931   ,  1.72082   ,  0.109176  ],
+       [-4.14731   ,  2.02882   ,  0.455176  ],
+       [-2.80331   ,  0.769824  , -0.821824  ],
+       [-3.86731   , -0.00917647, -1.42282   ],
+       [-3.28731   , -0.820176  , -2.59882   ],
+       [-4.57231   , -0.946176  , -0.440824  ],
+       [-5.78931   , -1.10018   , -0.475824  ],
+       [-3.81431   , -1.58718   ,  0.469176  ],
+       [-4.35131   , -2.44718   ,  1.50418   ],
+       [-3.19331   , -3.25818   ,  2.12018   ],
+       [-5.10031   , -1.70118   ,  2.61018   ],
+       [-6.15131   , -2.13818   ,  3.07218   ],
+       [-6.33131   ,  1.19882   ,  3.62918   ],
+       [-7.08531   ,  1.74482   ,  4.44018   ],
+       [-6.45431   ,  1.44382   ,  2.30618   ],
+       [-4.56431   , -0.557176  ,  3.07518   ],
+       [-5.19131   ,  0.240824  ,  4.11318   ],
+       [-4.10131   ,  1.05882   ,  4.83518   ]], dtype=torch.float64)
+
+# fitting_group = atom_positions
+# main_group = atom_positions[[0, 1, 2, 3]]
+
+
+def get_optimal_rotation(fitting_atoms: torch.tensor, reference_atoms: torch.tensor):
+    fitting_atoms_centered = fitting_atoms - fitting_atoms.mean(dim=0)
+    reference_atoms_centered = reference_atoms - reference_atoms.mean(dim=0)
+    mat_R = torch.linalg.matmul(fitting_atoms_centered.T, reference_atoms_centered)
+    F00 = mat_R[0][0] + mat_R[1][1] + mat_R[2][2]
+    F01 = mat_R[1][2] - mat_R[2][1]
+    F02 = mat_R[2][0] - mat_R[0][2]
+    F03 = mat_R[0][1] - mat_R[1][0]
+    F10 = F01
+    F11 = mat_R[0][0] - mat_R[1][1] - mat_R[2][2]
+    F12 = mat_R[0][1] + mat_R[1][0]
+    F13 = mat_R[0][2] + mat_R[2][0]
+    F20 = F02
+    F21 = F12
+    F22 = -mat_R[0][0] + mat_R[1][1] - mat_R[2][2]
+    F23 = mat_R[1][2] + mat_R[2][1]
+    F30 = F03
+    F31 = F13
+    F32 = F23
+    F33 = -mat_R[0][0] - mat_R[1][1] + mat_R[2][2]
+    row0 = torch.stack((F00, F01, F02, F03))
+    row1 = torch.stack((F10, F11, F12, F13))
+    row2 = torch.stack((F20, F21, F22, F23))
+    row3 = torch.stack((F30, F31, F32, F33))
+    F = torch.stack((row0, row1, row2, row3))
+    w, v = torch.linalg.eigh(F)
+    q = v[:, -1]
+    q.register_hook(set_grad(q))
+    R00 = q[0] * q[0] + q[1] * q[1] - q[2] * q[2] - q[3] * q[3]
+    R01 = 2.0 * (q[1] * q[2] - q[0] * q[3])
+    R02 = 2.0 * (q[1] * q[3] + q[0] * q[2])
+    R10 = 2.0 * (q[1] * q[2] + q[0] * q[3])
+    R11 = q[0] * q[0] - q[1] * q[1] + q[2] * q[2] - q[3] * q[3]
+    R12 = 2.0 * (q[2] * q[3] - q[0] * q[1])
+    R20 = 2.0 * (q[1] * q[3] - q[0] * q[2])
+    R21 = 2.0 * (q[2] * q[3] + q[0] * q[1])
+    R22 = q[0] * q[0] - q[1] * q[1] - q[2] * q[2] + q[3] * q[3]
+    row0 = torch.stack((R00, R01, R02))
+    row1 = torch.stack((R10, R11, R12))
+    row2 = torch.stack((R20, R21, R22))
+    R = torch.stack((row0, row1, row2))
+    return w, v, R, q
+
+
+def center_of_mass(pos, mass):
+    return torch.sum(pos * mass[:, None], dim=0) / torch.sum(mass)
+
+
+def read_data_from_traj(filename):
+    group1_positions = []
+    group2_positions = []
+    fitting_group1_positions = []
+    fitting_group2_positions = []
+    forces = []
+    with open(filename, 'r') as f_input:
+        for line in f_input:
+            s = line.strip()
+            if s.startswith('#'):
+                # skip comment lines
+                continue
+            if len(s) > 0:
+                # skip empty lines
+                # match the data in parentheses
+                result = re.findall(r'\(([^)]+)\)', s)
+                # get the force applied on the orientation
+                forces.append(torch.tensor(list(map(float, result[1].split(','))), dtype=torch.float64))
+                # get the group1 position
+                tmp = np.array(list(map(float, result[2].split(',')))).reshape(-1, 3)
+                group1_positions.append(torch.tensor(tmp, dtype=torch.float64, requires_grad=True))
+                # get the group2 position
+                tmp = np.array(list(map(float, result[3].split(',')))).reshape(-1, 3)
+                group2_positions.append(torch.tensor(tmp, dtype=torch.float64, requires_grad=True))
+                # get the fitting group1 position
+                tmp = np.array(list(map(float, result[4].split(',')))).reshape(-1, 3)
+                fitting_group1_positions.append(torch.tensor(tmp, dtype=torch.float64, requires_grad=True))
+                fitting_group2_positions.append(torch.tensor(tmp, dtype=torch.float64, requires_grad=True))
+    return forces, group1_positions, group2_positions, fitting_group1_positions, fitting_group2_positions
+
+
+# Use Colvars definition: the distance between two unit vectors is angle between them
+def dist2_distance_dir(v1, v2):
+    v1_normalized = v1 / torch.linalg.norm(v1)
+    v2_normalized = v2 / torch.linalg.norm(v2)
+    dist = torch.acos(torch.sum(v1_normalized * v2_normalized))
+    return dist * dist
+
+
+def scan_force_from_log(filename):
+    main_group_forces = []
+    fitting_group_forces = []
+    with open(filename, 'r') as f_input:
+        new_main_group_started = False
+        main_group_force = []
+        new_fitting_group_started = False
+        fitting_group_force = []
+        for line in f_input:
+            if new_main_group_started:
+                result = re.findall(r'\(([^)]+)\)', line)
+                if result:
+                    main_group_force.append(list(map(float, result[0].split(','))))
+                else:
+                    new_main_group_started = False
+                    main_group_forces.append(np.array(main_group_force))
+                    main_group_force = []
+            if new_fitting_group_started:
+                result = re.findall(r'\(([^)]+)\)', line)
+                if result:
+                    fitting_group_force.append(list(map(float, result[0].split(','))))
+                else:
+                    new_fitting_group_started = False
+                    fitting_group_forces.append(np.array(fitting_group_force))
+                    fitting_group_force = []
+            if line.startswith('colvars:   Applying force on the fitting group of main group:'):
+                new_fitting_group_started = True
+                continue
+            if line.startswith('colvars:   Applying force on main group'):
+                new_main_group_started = True
+                continue
+    return main_group_forces, fitting_group_forces
+
+
+def test(group1, group2, fitting_group_1, fitting_group_2):
+    # Fit group 1
+    w1, v1, R1, q1 = get_optimal_rotation(fitting_group_1, ref_fitting_group)
+    rpg_cog1 = fitting_group_1.mean(dim=0)
+    # group1_c = group1.mean(dim=0)
+    group1_centered = group1 - rpg_cog1
+    group1_rotated = (R1 @ group1_centered.T).T
+    # Fit group 2
+    w2, v2, R2, q2 = get_optimal_rotation(fitting_group_2, ref_fitting_group)
+    rpg_cog2 = fitting_group_2.mean(dim=0)
+    # group2_c = group2.mean(dim=0)
+    group2_centered = group2 - rpg_cog2
+    group2_rotated = (R2 @ group2_centered.T).T
+    # distanceDir
+    c2 = center_of_mass(group2_rotated, mass2)
+    c1 = center_of_mass(group1_rotated, mass1)
+    d = c2 - c1
+    d_dir = d / torch.linalg.norm(d)
+    ref = torch.tensor([1.0, 0.1, 0.2], dtype=torch.float64)
+    energy = 0.5 * 10.0 * dist2_distance_dir(d_dir, ref) / 0.25
+    energy.backward(retain_graph=True)
+    return -group1.grad.cpu().detach().numpy(), -group2.grad.cpu().detach().numpy(), \
+        -fitting_group_1.grad.cpu().detach().numpy(), -fitting_group_2.grad.cpu().detach().numpy()
+
+
+if __name__ == '__main__':
+    print('Compare AutoDiff/test.colvars.traj and AutoDiff/test.colvars.out')
+    # read the forces from the debug Colvars log file
+    main_group_forces_colvars, fitting_group_forces_colvars = scan_force_from_log('AutoDiff/test.colvars.out')
+    group1_forces_colvars = main_group_forces_colvars[::2]
+    group2_forces_colvars = main_group_forces_colvars[1::2]
+    fitting_group1_forces_colvars = fitting_group_forces_colvars[::2]
+    fitting_group2_forces_colvars = fitting_group_forces_colvars[1::2]
+    # read the positions from .colvars.traj
+    _, group1_positions, group2_positions, fitting_group1_positions, fitting_group2_positions = read_data_from_traj('AutoDiff/test.colvars.traj')
+    for i in range(len(group1_positions)):
+        # calculate forces from pytorch
+        gf1_pytorch, gf2_pytorch, fgf1_pytorch, fgf2_pytorch = test(
+            group1_positions[i], group2_positions[i], fitting_group1_positions[i], fitting_group2_positions[i])
+        # error with respect to colvars
+        error_group1 = np.mean(np.abs(group1_forces_colvars[i] - gf1_pytorch) / np.abs(gf1_pytorch))
+        error_group2 = np.mean(np.abs(group2_forces_colvars[i] - gf2_pytorch) / np.abs(gf2_pytorch))
+        error_fitting_group1 = np.mean(np.abs(fitting_group1_forces_colvars[i] - fgf1_pytorch) / np.abs(fgf1_pytorch))
+        error_fitting_group2 = np.mean(np.abs(fitting_group2_forces_colvars[i] - fgf2_pytorch) / np.abs(fgf2_pytorch))
+        print(f'Error of forces: group1 = {error_group1:12.5e}, group2 = {error_group2:12.5e}, fitting_group1 = {error_fitting_group1:12.5e}, fitting_group2 = {error_fitting_group2:12.5e}')
+
+    # Do the same thing with the restart file
+    print('Compare AutoDiff/test.restart.colvars.traj and AutoDiff/test.restart.colvars.out')
+    # read the forces from the debug Colvars log file
+    main_group_forces_colvars, fitting_group_forces_colvars = scan_force_from_log('AutoDiff/test.restart.colvars.out')
+    group1_forces_colvars = main_group_forces_colvars[::2]
+    group2_forces_colvars = main_group_forces_colvars[1::2]
+    fitting_group1_forces_colvars = fitting_group_forces_colvars[::2]
+    fitting_group2_forces_colvars = fitting_group_forces_colvars[1::2]
+    # read the positions from .colvars.traj
+    _, group1_positions, group2_positions, fitting_group1_positions, fitting_group2_positions = read_data_from_traj('AutoDiff/test.restart.colvars.traj')
+    for i in range(len(group1_positions)):
+        # calculate forces from pytorch
+        gf1_pytorch, gf2_pytorch, fgf1_pytorch, fgf2_pytorch = test(
+            group1_positions[i], group2_positions[i], fitting_group1_positions[i], fitting_group2_positions[i])
+        # error with respect to colvars
+        error_group1 = np.mean(np.abs(group1_forces_colvars[i] - gf1_pytorch) / np.abs(gf1_pytorch))
+        error_group2 = np.mean(np.abs(group2_forces_colvars[i] - gf2_pytorch) / np.abs(gf2_pytorch))
+        error_fitting_group1 = np.mean(np.abs(fitting_group1_forces_colvars[i] - fgf1_pytorch) / np.abs(fgf1_pytorch))
+        error_fitting_group2 = np.mean(np.abs(fitting_group2_forces_colvars[i] - fgf2_pytorch) / np.abs(fgf2_pytorch))
+        print(f'Error of forces: group1 = {error_group1:12.5e}, group2 = {error_group2:12.5e}, fitting_group1 = {error_fitting_group1:12.5e}, fitting_group2 = {error_fitting_group2:12.5e}')
diff --git a/namd/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed-fit-forces/namd-version.txt b/namd/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed-fit-forces/namd-version.txt
new file mode 100644
index 000000000..73471c571
--- /dev/null
+++ b/namd/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed-fit-forces/namd-version.txt
@@ -0,0 +1,3 @@
+Info: NAMD 3.1alpha2 for Linux-x86_64-multicore
+colvars: Initializing the collective variables module, version 2024-10-11.
+colvars: Using NAMD interface, version "2024-10-05".
diff --git a/namd/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed-fit-forces/test.in b/namd/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed-fit-forces/test.in
new file mode 100644
index 000000000..59aca6398
--- /dev/null
+++ b/namd/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed-fit-forces/test.in
@@ -0,0 +1,67 @@
+colvarsTrajFrequency 1
+colvarsRestartFrequency 10
+indexFile index.ndx
+
+colvar {
+
+    name one
+
+    outputAppliedForce on
+
+    width 0.5
+
+    distanceDir {
+        group1 {
+            indexGroup group1
+            centerToReference yes
+            rotateToReference yes
+            fittingGroup {
+                indexGroup heavy_atoms
+            }
+            refPositionsFile heavy_atoms_refpos.xyz
+        }
+        group2 {
+            indexGroup group2
+            centerToReference yes
+            rotateToReference yes
+            fittingGroup {
+                indexGroup heavy_atoms
+            }
+            refPositionsFile heavy_atoms_refpos.xyz
+        }
+    }
+}
+
+colvar {
+    name group1
+    cartesian {
+        atoms {
+            indexGroup group1
+        }
+    }
+}
+
+colvar {
+    name group2
+    cartesian {
+        atoms {
+            indexGroup group2
+        }
+    }
+}
+
+colvar {
+    name fitting_group1
+    cartesian {
+        atoms {
+            indexGroup heavy_atoms
+        }
+    }
+}
+
+harmonic {
+    colvars        one
+    centers        (1.0, 0.1, 0.2)
+    forceConstant  10.0
+    outputEnergy   on
+}
diff --git a/namd/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed/AutoDiff/test.colvars.out b/namd/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed/AutoDiff/test.colvars.out
index abb32eebd..28b398a86 100644
--- a/namd/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed/AutoDiff/test.colvars.out
+++ b/namd/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed/AutoDiff/test.colvars.out
@@ -1,9 +1,16 @@
 colvars: ----------------------------------------------------------------------
 colvars: Please cite Fiorin et al, Mol Phys 2013:
-colvars:  https://dx.doi.org/10.1080/00268976.2013.813594
-colvars: in any publication based on this calculation.
-colvars: SMP parallelism is enabled; if needed, use "smp off" to override this.
+colvars:   https://doi.org/10.1080/00268976.2013.813594
+colvars: as well as all other papers listed below for individual features used.
 colvars: This version was built with the C++11 standard or higher.
+colvars: Summary of compile-time features available in this build:
+colvars:   - SMP parallelism: enabled (num. threads = 4)
+colvars:   - Multiple replicas: enabled (replica number 1 of 1)
+colvars:   - Lepton custom functions: available
+colvars:   - Tcl interpreter: available
+colvars: Redefining the Tcl "cv" command to the new script interface.
+colvars: The restart output state file will be "test.tmp.colvars.state".
+colvars: The final output state file will be "test.colvars.state".
 colvars: ----------------------------------------------------------------------
 colvars: Reading new configuration from file "test.in":
 colvars: # units = "" [default]
@@ -42,6 +49,7 @@ colvars: # colvarsTrajFrequency = 1
 colvars: # colvarsRestartFrequency = 10
 colvars: # scriptedColvarForces = off [default]
 colvars: # scriptingAfterBiases = off [default]
+colvars: # sourceTclFile = "" [default]
 colvars: ----------------------------------------------------------------------
 colvars:   Initializing a new collective variable.
 colvars:   # name = "one"
@@ -55,25 +63,25 @@ colvars:     # forceNoPBC = off [default]
 colvars:     # scalable = on [default]
 colvars:       Initializing atom group "group1".
 colvars:       # name = "" [default]
-colvars:       # centerReference = on
-colvars:       # rotateReference = on
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = on
+colvars:       # rotateToReference = on
 colvars:       # atomsOfGroup = "" [default]
 colvars:       # indexGroup = "group1"
 colvars:       # psfSegID =  [default]
 colvars:       # atomsFile = "" [default]
 colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
-colvars:       # enableForces = on [default]
 colvars:       Within atom group "group1":
 colvars:       Initializing atom group "fittingGroup".
 colvars:       # name = "" [default]
-colvars:       # centerReference = off [default]
-colvars:       # rotateReference = off [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
 colvars:       # atomsOfGroup = "" [default]
 colvars:       # indexGroup = "heavy_atoms"
 colvars:       # psfSegID =  [default]
 colvars:       # atomsFile = "" [default]
 colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
-colvars:       # enableForces = on [default]
 colvars:       # enableFitGradients = on [default]
 colvars:       # printAtomIDs = off [default]
 colvars:       Atom group "fittingGroup" defined with 51 atoms requested: total mass = 674.397, total charge = -7.64.
@@ -87,25 +95,25 @@ colvars:       # printAtomIDs = off [default]
 colvars:       Atom group "group1" defined with 4 atoms requested: total mass = 54.028, total charge = -0.72.
 colvars:       Initializing atom group "group2".
 colvars:       # name = "" [default]
-colvars:       # centerReference = on
-colvars:       # rotateReference = on
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = on
+colvars:       # rotateToReference = on
 colvars:       # atomsOfGroup = "" [default]
 colvars:       # indexGroup = "group2"
 colvars:       # psfSegID =  [default]
 colvars:       # atomsFile = "" [default]
 colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
-colvars:       # enableForces = on [default]
 colvars:       Within atom group "group2":
 colvars:       Initializing atom group "fittingGroup".
 colvars:       # name = "" [default]
-colvars:       # centerReference = off [default]
-colvars:       # rotateReference = off [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
 colvars:       # atomsOfGroup = "" [default]
 colvars:       # indexGroup = "heavy_atoms"
 colvars:       # psfSegID =  [default]
 colvars:       # atomsFile = "" [default]
 colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
-colvars:       # enableForces = on [default]
 colvars:       # enableFitGradients = on [default]
 colvars:       # printAtomIDs = off [default]
 colvars:       Atom group "fittingGroup" defined with 51 atoms requested: total mass = 674.397, total charge = -7.64.
@@ -148,6 +156,7 @@ colvars:   # centers = { ( 1 , 0 , 0 ) }
 colvars:   # targetCenters = { ( 1 , 0 , 0 ) } [default]
 colvars:   # outputCenters = off [default]
 colvars:   # forceConstant = 0.001
+colvars:   # decoupling = off [default]
 colvars:   # targetForceConstant = -1 [default]
 colvars:   The force constant for colvar "one" will be rescaled to 0.004 according to the specified width (0.5).
 colvars: ----------------------------------------------------------------------
@@ -158,19 +167,33 @@ colvars: ----------------------------------------------------------------------
 colvars: Updating NAMD interface:
 colvars: updating atomic data (51 atoms).
 colvars: updating group data (0 scalable groups, 0 atoms in total).
-colvars: Re-initialized atom group for variable "one":0/0. 4 atoms: total mass = 54.028, total charge = -0.72.
-colvars: Re-initialized atom group for variable "one":0/1. 4 atoms: total mass = 54.028, total charge = -0.4.
-colvars: The restart output state file will be "test.tmp.colvars.state".
-colvars: The final output state file will be "test.colvars.state".
-colvars: Opening trajectory file "test.colvars.traj".
-colvars: Redefining the Tcl "cv" command to the new script interface.
+colvars: updating grid object data (0 grid objects in total).
+colvars: 
+colvars: SUMMARY OF COLVARS FEATURES USED SO FAR AND THEIR CITATIONS:
+colvars: 
+colvars: - Colvars module:
+colvars: - Colvars-NAMD interface:
+colvars: - Harmonic colvar bias implementation:
+colvars: - Moving frame of reference:
+colvars: - Optimal rotation via flexible fitting:
+colvars: - distance colvar component:
+colvars: - distanceDir colvar component (derived from distance):
+colvars:   Fiorin2013 https://doi.org/10.1080/00268976.2013.813594
+colvars: 
+colvars: - NAMD engine:
+colvars:   Phillips2020 https://doi.org/10.1063/5.0014475
+colvars: 
+colvars: updating target temperature (T = 0 K).
 colvars: Updating NAMD interface:
 colvars: updating atomic data (51 atoms).
 colvars: updating group data (0 scalable groups, 0 atoms in total).
+colvars: updating grid object data (0 grid objects in total).
+colvars: updating target temperature (T = 0 K).
+colvars: Current simulation parameters: initial step = 0, integration timestep = 1
+colvars: Updating atomic parameters (masses, charges, etc).
 colvars: Re-initialized atom group for variable "one":0/0. 4 atoms: total mass = 54.028, total charge = -0.72.
 colvars: Re-initialized atom group for variable "one":0/1. 4 atoms: total mass = 54.028, total charge = -0.4.
 colvars: The restart output state file will be "test.tmp.colvars.state".
-colvars: The final output state file will be "test.colvars.state".
 colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
 colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
 colvars: Saving collective variables state to "test.tmp.colvars.state".
diff --git a/namd/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed/AutoDiff/test.colvars.state.stripped b/namd/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed/AutoDiff/test.colvars.state.stripped
index f4d2ca8a0..e0397b4c7 100644
--- a/namd/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed/AutoDiff/test.colvars.state.stripped
+++ b/namd/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed/AutoDiff/test.colvars.state.stripped
@@ -5,7 +5,7 @@ configuration {
 
 colvar {
   name one
-  x ( -3.17274649020541e-01 , -1.89053562305431e-03 ,  9.48331810583169e-01 )
+  x (      -0.3172743324774 ,   -0.0018905287033722 ,      0.94833191649983 )
 }
 
 restraint {
diff --git a/namd/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed/AutoDiff/test.colvars.traj b/namd/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed/AutoDiff/test.colvars.traj
index 653638305..7a9c4369f 100644
--- a/namd/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed/AutoDiff/test.colvars.traj
+++ b/namd/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed/AutoDiff/test.colvars.traj
@@ -1,22 +1,22 @@
 # step         one                                                                       fa_one                                                                    
-           0   ( -3.39806527406457e-01 ,  7.75672148823417e-03 ,  9.40463373664131e-01 ) (  2.67961305481292e-03 , -1.55134429764683e-05 , -1.88092674732826e-03 ) 
-           1   ( -3.39402299531197e-01 ,  6.96783241200742e-03 ,  9.40615505073361e-01 ) (  2.67880459906239e-03 , -1.39356648240148e-05 , -1.88123101014672e-03 ) 
-           2   ( -3.38852268623157e-01 ,  6.28615128581265e-03 ,  9.40818592689872e-01 ) (  2.67770453724631e-03 , -1.25723025716253e-05 , -1.88163718537974e-03 ) 
-           3   ( -3.38144430394757e-01 ,  5.71702991439356e-03 ,  9.41076861771643e-01 ) (  2.67628886078951e-03 , -1.14340598287871e-05 , -1.88215372354329e-03 ) 
-           4   ( -3.37272058710501e-01 ,  5.26001267291420e-03 ,  9.41392527418750e-01 ) (  2.67454411742100e-03 , -1.05200253458284e-05 , -1.88278505483750e-03 ) 
-           5   ( -3.36235002718839e-01 ,  4.90828500862304e-03 ,  9.41765327289626e-01 ) (  2.67247000543768e-03 , -9.81657001724609e-06 , -1.88353065457925e-03 ) 
-           6   ( -3.35040319485078e-01 ,  4.64847236523130e-03 ,  9.42192324328747e-01 ) (  2.67008063897016e-03 , -9.29694473046260e-06 , -1.88438464865749e-03 ) 
-           7   ( -3.33702304368059e-01 ,  4.46100232057914e-03 ,  9.42667954010182e-01 ) (  2.66740460873612e-03 , -8.92200464115828e-06 , -1.88533590802036e-03 ) 
-           8   ( -3.32242055295591e-01 ,  4.32116578267109e-03 ,  9.43184257830484e-01 ) (  2.66448411059118e-03 , -8.64233156534219e-06 , -1.88636851566097e-03 ) 
-           9   ( -3.30686722614415e-01 ,  4.20085972373069e-03 ,  9.43731235185166e-01 ) (  2.66137344522883e-03 , -8.40171944746138e-06 , -1.88746247037033e-03 ) 
-          10   ( -3.29068550340716e-01 ,  4.07080426330041e-03 ,  9.44297261316218e-01 ) (  2.65813710068143e-03 , -8.14160852660083e-06 , -1.88859452263244e-03 ) 
-          11   ( -3.27423742891617e-01 ,  3.90288350488177e-03 ,  9.44869546599525e-01 ) (  2.65484748578323e-03 , -7.80576700976354e-06 , -1.88973909319905e-03 ) 
-          12   ( -3.25791132271727e-01 ,  3.67221266789039e-03 ,  9.45434637078221e-01 ) (  2.65158226454345e-03 , -7.34442533578077e-06 , -1.89086927415644e-03 ) 
-          13   ( -3.24210587689955e-01 ,  3.35858640100320e-03 ,  9.45978971609370e-01 ) (  2.64842117537991e-03 , -6.71717280200640e-06 , -1.89195794321874e-03 ) 
-          14   ( -3.22721152712020e-01 ,  2.94710470864841e-03 ,  9.46489499237081e-01 ) (  2.64544230542404e-03 , -5.89420941729682e-06 , -1.89297899847416e-03 ) 
-          15   ( -3.21358984421525e-01 ,  2.42796438390647e-03 ,  9.46954332647840e-01 ) (  2.64271796884305e-03 , -4.85592876781293e-06 , -1.89390866529568e-03 ) 
-          16   ( -3.20155244264332e-01 ,  1.79559468838712e-03 ,  9.47363391423672e-01 ) (  2.64031048852866e-03 , -3.59118937677423e-06 , -1.89472678284734e-03 ) 
-          17   ( -3.19134137515970e-01 ,  1.04747307744542e-03 ,  9.47708976992457e-01 ) (  2.63826827503194e-03 , -2.09494615489084e-06 , -1.89541795398491e-03 ) 
-          18   ( -3.18311310856538e-01 ,  1.83029974893031e-04 ,  9.47986221355997e-01 ) (  2.63662262171308e-03 , -3.66059949786063e-07 , -1.89597244271199e-03 ) 
-          19   ( -3.17692796906620e-01 , -7.96993701676326e-04 ,  9.48193361922919e-01 ) (  2.63538559381324e-03 ,  1.59398740335265e-06 , -1.89638672384584e-03 ) 
-          20   ( -3.17274649020541e-01 , -1.89053562305431e-03 ,  9.48331810583169e-01 ) (  2.63454929804108e-03 ,  3.78107124610862e-06 , -1.89666362116634e-03 ) 
+           0   ( -3.39806527406457e-01 ,  7.75672148823430e-03 ,  9.40463373664131e-01 ) (  8.15530871423613e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+           1   ( -3.39402298411440e-01 ,  6.96783242334041e-03 ,  9.40615505477319e-01 ) (  8.15221575138462e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+           2   ( -3.38852264154975e-01 ,  6.28615133078170e-03 ,  9.40818594298866e-01 ) (  8.14801188470102e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+           3   ( -3.38144420391855e-01 ,  5.71703001573073e-03 ,  9.41076865365235e-01 ) (  8.14260989427831e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+           4   ( -3.37272041061004e-01 ,  5.26001285515798e-03 ,  9.41392533741005e-01 ) (  8.13596458655875e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+           5   ( -3.36234975414387e-01 ,  4.90828529948865e-03 ,  9.41765337036518e-01 ) (  8.12808247638885e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+           6   ( -3.35040280645373e-01 ,  4.64847279677808e-03 ,  9.42192338137881e-01 ) (  8.11902604400633e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+           7   ( -3.33702252259637e-01 ,  4.46100292996774e-03 ,  9.42667972453559e-01 ) (  8.10891307913864e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+           8   ( -3.32241988344030e-01 ,  4.32116661230445e-03 ,  9.43184281410751e-01 ) (  8.09791225217468e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+           9   ( -3.30686639409774e-01 ,  4.20086082066063e-03 ,  9.43731264335476e-01 ) (  8.08623621008283e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          10   ( -3.29068449636567e-01 ,  4.07080567789454e-03 ,  9.44297296403479e-01 ) (  8.07413316093098e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          11   ( -3.27423623598501e-01 ,  3.90288528891015e-03 ,  9.44869587930551e-01 ) (  8.06187736521308e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          12   ( -3.25790993446301e-01 ,  3.67221487238642e-03 ,  9.45434684908060e-01 ) (  8.04975849361570e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          13   ( -3.24210428520897e-01 ,  3.35858907422145e-03 ,  9.45979026151070e-01 ) (  8.03806954037997e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          14   ( -3.22720972504239e-01 ,  2.94710789451937e-03 ,  9.46489560671947e-01 ) (  8.02709326120616e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          15   ( -3.21358782579701e-01 ,  2.42796812120475e-03 ,  9.46954401135395e-01 ) (  8.01708769692019e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          16   ( -3.20155020276626e-01 ,  1.79559901066839e-03 ,  9.47363467110626e-01 ) (  8.00827180552566e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          17   ( -3.19133890938405e-01 ,  1.04747801361630e-03 ,  9.47709060020176e-01 ) (  8.00081247853456e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          18   ( -3.18311041298441e-01 ,  1.83035550177083e-04 ,  9.47986311866099e-01 ) (  7.99481424229644e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          19   ( -3.17692504017315e-01 , -7.96987464681055e-04 ,  9.48193460060862e-01 ) (  7.99031277660152e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          20   ( -3.17274332477398e-01 , -1.89052870337220e-03 ,  9.48331916499832e-01 ) (  7.98727309062078e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
diff --git a/namd/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed/AutoDiff/test.restart.colvars.out b/namd/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed/AutoDiff/test.restart.colvars.out
index 9097222e0..8fedac487 100644
--- a/namd/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed/AutoDiff/test.restart.colvars.out
+++ b/namd/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed/AutoDiff/test.restart.colvars.out
@@ -1,9 +1,16 @@
 colvars: ----------------------------------------------------------------------
 colvars: Please cite Fiorin et al, Mol Phys 2013:
-colvars:  https://dx.doi.org/10.1080/00268976.2013.813594
-colvars: in any publication based on this calculation.
-colvars: SMP parallelism is enabled; if needed, use "smp off" to override this.
+colvars:   https://doi.org/10.1080/00268976.2013.813594
+colvars: as well as all other papers listed below for individual features used.
 colvars: This version was built with the C++11 standard or higher.
+colvars: Summary of compile-time features available in this build:
+colvars:   - SMP parallelism: enabled (num. threads = 4)
+colvars:   - Multiple replicas: enabled (replica number 1 of 1)
+colvars:   - Lepton custom functions: available
+colvars:   - Tcl interpreter: available
+colvars: Redefining the Tcl "cv" command to the new script interface.
+colvars: The restart output state file will be "test.restart.tmp.colvars.state".
+colvars: The final output state file will be "test.restart.colvars.state".
 colvars: ----------------------------------------------------------------------
 colvars: Reading new configuration from file "test.in":
 colvars: # units = "" [default]
@@ -42,6 +49,7 @@ colvars: # colvarsTrajFrequency = 1
 colvars: # colvarsRestartFrequency = 10
 colvars: # scriptedColvarForces = off [default]
 colvars: # scriptingAfterBiases = off [default]
+colvars: # sourceTclFile = "" [default]
 colvars: ----------------------------------------------------------------------
 colvars:   Initializing a new collective variable.
 colvars:   # name = "one"
@@ -55,25 +63,25 @@ colvars:     # forceNoPBC = off [default]
 colvars:     # scalable = on [default]
 colvars:       Initializing atom group "group1".
 colvars:       # name = "" [default]
-colvars:       # centerReference = on
-colvars:       # rotateReference = on
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = on
+colvars:       # rotateToReference = on
 colvars:       # atomsOfGroup = "" [default]
 colvars:       # indexGroup = "group1"
 colvars:       # psfSegID =  [default]
 colvars:       # atomsFile = "" [default]
 colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
-colvars:       # enableForces = on [default]
 colvars:       Within atom group "group1":
 colvars:       Initializing atom group "fittingGroup".
 colvars:       # name = "" [default]
-colvars:       # centerReference = off [default]
-colvars:       # rotateReference = off [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
 colvars:       # atomsOfGroup = "" [default]
 colvars:       # indexGroup = "heavy_atoms"
 colvars:       # psfSegID =  [default]
 colvars:       # atomsFile = "" [default]
 colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
-colvars:       # enableForces = on [default]
 colvars:       # enableFitGradients = on [default]
 colvars:       # printAtomIDs = off [default]
 colvars:       Atom group "fittingGroup" defined with 51 atoms requested: total mass = 674.397, total charge = -7.64.
@@ -87,25 +95,25 @@ colvars:       # printAtomIDs = off [default]
 colvars:       Atom group "group1" defined with 4 atoms requested: total mass = 54.028, total charge = -0.72.
 colvars:       Initializing atom group "group2".
 colvars:       # name = "" [default]
-colvars:       # centerReference = on
-colvars:       # rotateReference = on
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = on
+colvars:       # rotateToReference = on
 colvars:       # atomsOfGroup = "" [default]
 colvars:       # indexGroup = "group2"
 colvars:       # psfSegID =  [default]
 colvars:       # atomsFile = "" [default]
 colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
-colvars:       # enableForces = on [default]
 colvars:       Within atom group "group2":
 colvars:       Initializing atom group "fittingGroup".
 colvars:       # name = "" [default]
-colvars:       # centerReference = off [default]
-colvars:       # rotateReference = off [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
 colvars:       # atomsOfGroup = "" [default]
 colvars:       # indexGroup = "heavy_atoms"
 colvars:       # psfSegID =  [default]
 colvars:       # atomsFile = "" [default]
 colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
-colvars:       # enableForces = on [default]
 colvars:       # enableFitGradients = on [default]
 colvars:       # printAtomIDs = off [default]
 colvars:       Atom group "fittingGroup" defined with 51 atoms requested: total mass = 674.397, total charge = -7.64.
@@ -148,6 +156,7 @@ colvars:   # centers = { ( 1 , 0 , 0 ) }
 colvars:   # targetCenters = { ( 1 , 0 , 0 ) } [default]
 colvars:   # outputCenters = off [default]
 colvars:   # forceConstant = 0.001
+colvars:   # decoupling = off [default]
 colvars:   # targetForceConstant = -1 [default]
 colvars:   The force constant for colvar "one" will be rescaled to 0.004 according to the specified width (0.5).
 colvars: ----------------------------------------------------------------------
@@ -158,24 +167,38 @@ colvars: ----------------------------------------------------------------------
 colvars: Updating NAMD interface:
 colvars: updating atomic data (51 atoms).
 colvars: updating group data (0 scalable groups, 0 atoms in total).
-colvars: Re-initialized atom group for variable "one":0/0. 4 atoms: total mass = 54.028, total charge = -0.72.
-colvars: Re-initialized atom group for variable "one":0/1. 4 atoms: total mass = 54.028, total charge = -0.4.
+colvars: updating grid object data (0 grid objects in total).
+colvars: 
+colvars: SUMMARY OF COLVARS FEATURES USED SO FAR AND THEIR CITATIONS:
+colvars: 
+colvars: - Colvars module:
+colvars: - Colvars-NAMD interface:
+colvars: - Harmonic colvar bias implementation:
+colvars: - Moving frame of reference:
+colvars: - Optimal rotation via flexible fitting:
+colvars: - distance colvar component:
+colvars: - distanceDir colvar component (derived from distance):
+colvars:   Fiorin2013 https://doi.org/10.1080/00268976.2013.813594
+colvars: 
+colvars: - NAMD engine:
+colvars:   Phillips2020 https://doi.org/10.1063/5.0014475
+colvars: 
+colvars: updating target temperature (T = 0 K).
 colvars: ----------------------------------------------------------------------
-colvars: Restarting from file "test.colvars.state".
-colvars:   Restarting collective variable "one" from value: ( -0.317275 , -0.00189054 , 0.948332 )
-colvars:   Restarting harmonic bias "harmonic1" from step number 20.
+colvars: Loading state from text file "test.colvars.state".
+colvars:   Restarting collective variable "one" from value: ( -0.317274 , -0.00189053 , 0.948332 )
+colvars:   Restarted harmonic bias "harmonic1" with step number 20.
 colvars: ----------------------------------------------------------------------
-colvars: The restart output state file will be "test.restart.tmp.colvars.state".
-colvars: The final output state file will be "test.restart.colvars.state".
-colvars: Opening trajectory file "test.restart.colvars.traj".
-colvars: Redefining the Tcl "cv" command to the new script interface.
 colvars: Updating NAMD interface:
 colvars: updating atomic data (51 atoms).
 colvars: updating group data (0 scalable groups, 0 atoms in total).
+colvars: updating grid object data (0 grid objects in total).
+colvars: updating target temperature (T = 0 K).
+colvars: Current simulation parameters: initial step = 20, integration timestep = 1
+colvars: Updating atomic parameters (masses, charges, etc).
 colvars: Re-initialized atom group for variable "one":0/0. 4 atoms: total mass = 54.028, total charge = -0.72.
 colvars: Re-initialized atom group for variable "one":0/1. 4 atoms: total mass = 54.028, total charge = -0.4.
 colvars: The restart output state file will be "test.restart.tmp.colvars.state".
-colvars: The final output state file will be "test.restart.colvars.state".
 colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.colvars.traj".
 colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.colvars.traj".
 colvars: Saving collective variables state to "test.restart.tmp.colvars.state".
diff --git a/namd/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed/AutoDiff/test.restart.colvars.state.stripped b/namd/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed/AutoDiff/test.restart.colvars.state.stripped
index f3e20f202..2811d5c2d 100644
--- a/namd/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed/AutoDiff/test.restart.colvars.state.stripped
+++ b/namd/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed/AutoDiff/test.restart.colvars.state.stripped
@@ -5,7 +5,7 @@ configuration {
 
 colvar {
   name one
-  x ( -3.11598263889815e-01 , -2.44590603702029e-02 ,  9.49899087433323e-01 )
+  x (     -0.31159739595432 ,    -0.024459037539329 ,      0.94989937273226 )
 }
 
 restraint {
diff --git a/namd/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed/AutoDiff/test.restart.colvars.traj b/namd/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed/AutoDiff/test.restart.colvars.traj
index 7d738d1c8..c8c5aa686 100644
--- a/namd/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed/AutoDiff/test.restart.colvars.traj
+++ b/namd/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed/AutoDiff/test.restart.colvars.traj
@@ -1,22 +1,22 @@
 # step         one                                                                       fa_one                                                                    
-          20   ( -3.17274649020541e-01 , -1.89053562305431e-03 ,  9.48331810583169e-01 ) (  2.63454929804108e-03 ,  3.78107124610862e-06 , -1.89666362116634e-03 ) 
-          21   ( -3.17043326283096e-01 , -3.09358622124357e-03 ,  9.48406009567444e-01 ) (  2.63408665256619e-03 ,  6.18717244248714e-06 , -1.89681201913489e-03 ) 
-          22   ( -3.16976780479176e-01 , -4.39920685529361e-03 ,  9.48423095256595e-01 ) (  2.63395356095835e-03 ,  8.79841371058722e-06 , -1.89684619051319e-03 ) 
-          23   ( -3.17046097666149e-01 , -5.79657340749948e-03 ,  9.48392414399967e-01 ) (  2.63409219533230e-03 ,  1.15931468149990e-05 , -1.89678482879993e-03 ) 
-          24   ( -3.17217482859608e-01 , -7.27041162129638e-03 ,  9.48324949415057e-01 ) (  2.63443496571922e-03 ,  1.45408232425928e-05 , -1.89664989883011e-03 ) 
-          25   ( -3.17454369154660e-01 , -8.80106277336966e-03 ,  9.48232706037224e-01 ) (  2.63490873830932e-03 ,  1.76021255467393e-05 , -1.89646541207445e-03 ) 
-          26   ( -3.17719471466479e-01 , -1.03652349405030e-02 ,  9.48128102819281e-01 ) (  2.63543894293296e-03 ,  2.07304698810060e-05 , -1.89625620563856e-03 ) 
-          27   ( -3.17976646119255e-01 , -1.19373246135143e-02 ,  9.48023392540407e-01 ) (  2.63595329223851e-03 ,  2.38746492270286e-05 , -1.89604678508081e-03 ) 
-          28   ( -3.18192455781236e-01 , -1.34910475011762e-02 ,  9.47930141266342e-01 ) (  2.63638491156247e-03 ,  2.69820950023524e-05 , -1.89586028253268e-03 ) 
-          29   ( -3.18337378885354e-01 , -1.50010625401725e-02 ,  9.47858787650918e-01 ) (  2.63667475777071e-03 ,  3.00021250803450e-05 , -1.89571757530184e-03 ) 
-          30   ( -3.18386627833720e-01 , -1.64443011529380e-02 ,  9.47818305465907e-01 ) (  2.63677325566744e-03 ,  3.28886023058761e-05 , -1.89563661093181e-03 ) 
-          31   ( -3.18320580791560e-01 , -1.78008340545886e-02 ,  9.47815983274963e-01 ) (  2.63664116158312e-03 ,  3.56016681091771e-05 , -1.89563196654993e-03 ) 
-          32   ( -3.18124861601468e-01 , -1.90542515702588e-02 ,  9.47857324668720e-01 ) (  2.63624972320294e-03 ,  3.81085031405176e-05 , -1.89571464933744e-03 ) 
-          33   ( -3.17790139900921e-01 , -2.01916660122652e-02 ,  9.47946055219073e-01 ) (  2.63558027980184e-03 ,  4.03833320245304e-05 , -1.89589211043815e-03 ) 
-          34   ( -3.17311724965833e-01 , -2.12034927401992e-02 ,  9.48084216246017e-01 ) (  2.63462344993167e-03 ,  4.24069854803984e-05 , -1.89616843249203e-03 ) 
-          35   ( -3.16689033052138e-01 , -2.20831582105308e-02 ,  9.48272318729146e-01 ) (  2.63337806610428e-03 ,  4.41663164210616e-05 , -1.89654463745829e-03 ) 
-          36   ( -3.15924962100982e-01 , -2.28268525064398e-02 ,  9.48509542981062e-01 ) (  2.63184992420196e-03 ,  4.56537050128795e-05 , -1.89701908596212e-03 ) 
-          37   ( -3.15025224091246e-01 , -2.34334009818228e-02 ,  9.48793962831070e-01 ) (  2.63005044818249e-03 ,  4.68668019636457e-05 , -1.89758792566214e-03 ) 
-          38   ( -3.13997688281053e-01 , -2.39042792438929e-02 ,  9.49122772452534e-01 ) (  2.62799537656211e-03 ,  4.78085584877859e-05 , -1.89824554490507e-03 ) 
-          39   ( -3.12851813200530e-01 , -2.42437511657998e-02 ,  9.49492487335498e-01 ) (  2.62570362640106e-03 ,  4.84875023315996e-05 , -1.89898497467100e-03 ) 
-          40   ( -3.11598263889815e-01 , -2.44590603702029e-02 ,  9.49899087433323e-01 ) (  2.62319652777963e-03 ,  4.89181207404057e-05 , -1.89979817486665e-03 ) 
+          20   ( -3.17274332477398e-01 , -1.89052870337220e-03 ,  9.48331916499832e-01 ) (  7.98727309062078e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          21   ( -3.17042985781091e-01 , -3.09357859873036e-03 ,  9.48406123418899e-01 ) (  7.98559267840108e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          22   ( -3.16976415722013e-01 , -4.39919851009075e-03 ,  9.48423217202370e-01 ) (  7.98510930365351e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          23   ( -3.17045708359206e-01 , -5.79656431974707e-03 ,  9.48392544600123e-01 ) (  7.98561244899291e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          24   ( -3.17217068704307e-01 , -7.27040177116643e-03 ,  9.48325088026639e-01 ) (  7.98685706633039e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          25   ( -3.17453929844126e-01 , -8.80105214138750e-03 ,  9.48232853210500e-01 ) (  7.98857822734492e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          26   ( -3.17719006682163e-01 , -1.03652235082699e-02 ,  9.48128258694214e-01 ) (  7.99050552203427e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          27   ( -3.17976155528276e-01 , -1.19373123646175e-02 ,  9.48023557243683e-01 ) (  7.99237628913269e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          28   ( -3.18191939033572e-01 , -1.34910344220521e-02 ,  9.47930314909423e-01 ) (  7.99394696958977e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          29   ( -3.18336835611903e-01 , -1.50010486207664e-02 ,  9.47858970328855e-01 ) (  7.99500210107567e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          30   ( -3.18386057643919e-01 , -1.64442863867876e-02 ,  9.47818497257356e-01 ) (  7.99536061354955e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          31   ( -3.18319983270215e-01 , -1.78008184384029e-02 ,  9.47816184243429e-01 ) (  7.99487936500546e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          32   ( -3.18124236305012e-01 , -1.90542351033151e-02 ,  9.47857534864803e-01 ) (  7.99345408051785e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          33   ( -3.17789486353393e-01 , -2.01916486958893e-02 ,  9.47946274683428e-01 ) (  7.99101815494508e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          34   ( -3.17311042655102e-01 , -2.12034745779205e-02 ,  9.48084445012656e-01 ) (  7.98753982055380e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          35   ( -3.16688321426000e-01 , -2.20831392092381e-02 ,  9.48272556829021e-01 ) (  7.98301825505653e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          36   ( -3.15924220565715e-01 , -2.28268326781806e-02 ,  9.48509790444900e-01 ) (  7.97747889430861e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          37   ( -3.15024452010716e-01 , -2.34333803463575e-02 ,  9.48794219691968e-01 ) (  7.97096834859700e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          38   ( -3.13996884977412e-01 , -2.39042578311307e-02 ,  9.49123038747888e-01 ) (  7.96354934872890e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          39   ( -3.12850977956734e-01 , -2.42437290173447e-02 ,  9.49492763108202e-01 ) (  7.95529632172554e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          40   ( -3.11597395954319e-01 , -2.44590375393289e-02 ,  9.49899372732258e-01 ) (  7.94629231445762e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
diff --git a/namd/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed/namd-version.txt b/namd/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed/namd-version.txt
index 129300d44..1b9427efe 100644
--- a/namd/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed/namd-version.txt
+++ b/namd/tests/library/000_distancedir-fitgroup_harmonic-ddir-fixed/namd-version.txt
@@ -1,3 +1,3 @@
-Info: NAMD 2.13 for Linux-x86_64-multicore
-colvars: Initializing the collective variables module, version 2018-11-16.
-colvars: Using NAMD interface, version 2018-08-29.
+Info: NAMD 3.1alpha2 for Linux-x86_64-multicore
+colvars: Initializing the collective variables module, version 2024-10-05.
+colvars: Using NAMD interface, version "2024-10-05".
diff --git a/namd/tests/library/000_distancedir_harmonic-ddir-fixed/AutoDiff/test.colvars.out b/namd/tests/library/000_distancedir_harmonic-ddir-fixed/AutoDiff/test.colvars.out
index 1d23f8568..664194c57 100644
--- a/namd/tests/library/000_distancedir_harmonic-ddir-fixed/AutoDiff/test.colvars.out
+++ b/namd/tests/library/000_distancedir_harmonic-ddir-fixed/AutoDiff/test.colvars.out
@@ -1,9 +1,16 @@
 colvars: ----------------------------------------------------------------------
 colvars: Please cite Fiorin et al, Mol Phys 2013:
-colvars:  https://dx.doi.org/10.1080/00268976.2013.813594
-colvars: in any publication based on this calculation.
-colvars: SMP parallelism is enabled; if needed, use "smp off" to override this.
+colvars:   https://doi.org/10.1080/00268976.2013.813594
+colvars: as well as all other papers listed below for individual features used.
 colvars: This version was built with the C++11 standard or higher.
+colvars: Summary of compile-time features available in this build:
+colvars:   - SMP parallelism: enabled (num. threads = 4)
+colvars:   - Multiple replicas: enabled (replica number 1 of 1)
+colvars:   - Lepton custom functions: available
+colvars:   - Tcl interpreter: available
+colvars: Redefining the Tcl "cv" command to the new script interface.
+colvars: The restart output state file will be "test.tmp.colvars.state".
+colvars: The final output state file will be "test.colvars.state".
 colvars: ----------------------------------------------------------------------
 colvars: Reading new configuration from file "test.in":
 colvars: # units = "" [default]
@@ -42,6 +49,7 @@ colvars: # colvarsTrajFrequency = 1
 colvars: # colvarsRestartFrequency = 10
 colvars: # scriptedColvarForces = off [default]
 colvars: # scriptingAfterBiases = off [default]
+colvars: # sourceTclFile = "" [default]
 colvars: ----------------------------------------------------------------------
 colvars:   Initializing a new collective variable.
 colvars:   # name = "one"
@@ -55,28 +63,28 @@ colvars:     # forceNoPBC = off [default]
 colvars:     # scalable = on [default]
 colvars:       Initializing atom group "group1".
 colvars:       # name = "" [default]
-colvars:       # centerReference = off [default]
-colvars:       # rotateReference = off [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
 colvars:       # atomsOfGroup = "" [default]
 colvars:       # indexGroup = "group1"
 colvars:       # psfSegID =  [default]
 colvars:       # atomsFile = "" [default]
 colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
-colvars:       # enableForces = on [default]
 colvars:       # enableFitGradients = on [default]
 colvars:       Enabling scalable calculation for group "group1".
 colvars:       # printAtomIDs = off [default]
 colvars:       Atom group "group1" defined with 4 atoms requested: total mass = 54.028, total charge = -0.72.
 colvars:       Initializing atom group "group2".
 colvars:       # name = "" [default]
-colvars:       # centerReference = off [default]
-colvars:       # rotateReference = off [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
 colvars:       # atomsOfGroup = "" [default]
 colvars:       # indexGroup = "group2"
 colvars:       # psfSegID =  [default]
 colvars:       # atomsFile = "" [default]
 colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
-colvars:       # enableForces = on [default]
 colvars:       # enableFitGradients = on [default]
 colvars:       Enabling scalable calculation for group "group2".
 colvars:       # printAtomIDs = off [default]
@@ -113,6 +121,7 @@ colvars:   # centers = { ( 1 , 0 , 0 ) }
 colvars:   # targetCenters = { ( 1 , 0 , 0 ) } [default]
 colvars:   # outputCenters = off [default]
 colvars:   # forceConstant = 0.001
+colvars:   # decoupling = off [default]
 colvars:   # targetForceConstant = -1 [default]
 colvars:   The force constant for colvar "one" will be rescaled to 0.004 according to the specified width (0.5).
 colvars: ----------------------------------------------------------------------
@@ -123,19 +132,33 @@ colvars: ----------------------------------------------------------------------
 colvars: Updating NAMD interface:
 colvars: updating atomic data (0 atoms).
 colvars: updating group data (2 scalable groups, 8 atoms in total).
-colvars: Re-initialized atom group for variable "one":0/0. 4 atoms: total mass = 54.028, total charge = -0.72.
-colvars: Re-initialized atom group for variable "one":0/1. 4 atoms: total mass = 54.028, total charge = -0.4.
-colvars: The restart output state file will be "test.tmp.colvars.state".
-colvars: The final output state file will be "test.colvars.state".
-colvars: Opening trajectory file "test.colvars.traj".
-colvars: Redefining the Tcl "cv" command to the new script interface.
+colvars: updating grid object data (0 grid objects in total).
+colvars: 
+colvars: SUMMARY OF COLVARS FEATURES USED SO FAR AND THEIR CITATIONS:
+colvars: 
+colvars: - Colvars module:
+colvars: - Colvars-NAMD interface:
+colvars: - Harmonic colvar bias implementation:
+colvars: - Optimal rotation via flexible fitting:
+colvars: - distance colvar component:
+colvars: - distanceDir colvar component (derived from distance):
+colvars:   Fiorin2013 https://doi.org/10.1080/00268976.2013.813594
+colvars: 
+colvars: - NAMD engine:
+colvars: - Scalable center-of-mass computation (NAMD):
+colvars:   Phillips2020 https://doi.org/10.1063/5.0014475
+colvars: 
+colvars: updating target temperature (T = 0 K).
 colvars: Updating NAMD interface:
 colvars: updating atomic data (0 atoms).
 colvars: updating group data (2 scalable groups, 8 atoms in total).
+colvars: updating grid object data (0 grid objects in total).
+colvars: updating target temperature (T = 0 K).
+colvars: Current simulation parameters: initial step = 0, integration timestep = 1
+colvars: Updating atomic parameters (masses, charges, etc).
 colvars: Re-initialized atom group for variable "one":0/0. 4 atoms: total mass = 54.028, total charge = -0.72.
 colvars: Re-initialized atom group for variable "one":0/1. 4 atoms: total mass = 54.028, total charge = -0.4.
 colvars: The restart output state file will be "test.tmp.colvars.state".
-colvars: The final output state file will be "test.colvars.state".
 colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
 colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
 colvars: Saving collective variables state to "test.tmp.colvars.state".
diff --git a/namd/tests/library/000_distancedir_harmonic-ddir-fixed/AutoDiff/test.colvars.state.stripped b/namd/tests/library/000_distancedir_harmonic-ddir-fixed/AutoDiff/test.colvars.state.stripped
index e64cb9b15..89627fa18 100644
--- a/namd/tests/library/000_distancedir_harmonic-ddir-fixed/AutoDiff/test.colvars.state.stripped
+++ b/namd/tests/library/000_distancedir_harmonic-ddir-fixed/AutoDiff/test.colvars.state.stripped
@@ -5,7 +5,7 @@ configuration {
 
 colvar {
   name one
-  x ( -3.10901432271994e-01 ,  2.11904534162306e-01 ,  9.26518627882181e-01 )
+  x (     -0.31090111744619 ,       0.2119045651289 ,      0.92651872644229 )
 }
 
 restraint {
diff --git a/namd/tests/library/000_distancedir_harmonic-ddir-fixed/AutoDiff/test.colvars.traj b/namd/tests/library/000_distancedir_harmonic-ddir-fixed/AutoDiff/test.colvars.traj
index 8935a8e9e..b7c68e9db 100644
--- a/namd/tests/library/000_distancedir_harmonic-ddir-fixed/AutoDiff/test.colvars.traj
+++ b/namd/tests/library/000_distancedir_harmonic-ddir-fixed/AutoDiff/test.colvars.traj
@@ -1,22 +1,22 @@
 # step         one                                                                       fa_one                                                                    
-           0   ( -3.31000066838100e-01 ,  2.15045615111698e-01 ,  9.18800489319855e-01 ) (  2.66200013367620e-03 , -4.30091230223397e-04 , -1.83760097863971e-03 ) 
-           1   ( -3.30748902386919e-01 ,  2.14640582516973e-01 ,  9.18985627693177e-01 ) (  2.66149780477384e-03 , -4.29281165033946e-04 , -1.83797125538635e-03 ) 
-           2   ( -3.30335278614263e-01 ,  2.14351255518651e-01 ,  9.19201905437763e-01 ) (  2.66067055722853e-03 , -4.28702511037302e-04 , -1.83840381087553e-03 ) 
-           3   ( -3.29748301598012e-01 ,  2.14175295385314e-01 ,  9.19453642354981e-01 ) (  2.65949660319602e-03 , -4.28350590770628e-04 , -1.83890728470996e-03 ) 
-           4   ( -3.28983003286818e-01 ,  2.14104941848711e-01 ,  9.19744126061344e-01 ) (  2.65796600657364e-03 , -4.28209883697422e-04 , -1.83948825212269e-03 ) 
-           5   ( -3.28041624986510e-01 ,  2.14126988066820e-01 ,  9.20075173699216e-01 ) (  2.65608324997302e-03 , -4.28253976133641e-04 , -1.84015034739843e-03 ) 
-           6   ( -3.26934234947895e-01 ,  2.14223081728789e-01 ,  9.20446889979892e-01 ) (  2.65386846989579e-03 , -4.28446163457579e-04 , -1.84089377995978e-03 ) 
-           7   ( -3.25678693151725e-01 ,  2.14370527632503e-01 ,  9.20857570805359e-01 ) (  2.65135738630345e-03 , -4.28741055265006e-04 , -1.84171514161072e-03 ) 
-           8   ( -3.24300051451023e-01 ,  2.14543670052469e-01 ,  9.21303690576175e-01 ) (  2.64860010290205e-03 , -4.29087340104938e-04 , -1.84260738115235e-03 ) 
-           9   ( -3.22829511499202e-01 ,  2.14715764651319e-01 ,  9.21779934103247e-01 ) (  2.64565902299840e-03 , -4.29431529302638e-04 , -1.84355986820649e-03 ) 
-          10   ( -3.21303059779930e-01 ,  2.14861065895251e-01 ,  9.22279277734468e-01 ) (  2.64260611955986e-03 , -4.29722131790503e-04 , -1.84455855546894e-03 ) 
-          11   ( -3.19759879034225e-01 ,  2.14956751273127e-01 ,  9.22793159295257e-01 ) (  2.63951975806845e-03 , -4.29913502546255e-04 , -1.84558631859051e-03 ) 
-          12   ( -3.18240618894718e-01 ,  2.14984320891132e-01 ,  9.23311783882609e-01 ) (  2.63648123778944e-03 , -4.29968641782263e-04 , -1.84662356776522e-03 ) 
-          13   ( -3.16785580628539e-01 ,  2.14930240610141e-01 ,  9.23824597841553e-01 ) (  2.63357116125708e-03 , -4.29860481220281e-04 , -1.84764919568311e-03 ) 
-          14   ( -3.15432869486022e-01 ,  2.14785792588681e-01 ,  9.24320922704807e-01 ) (  2.63086573897204e-03 , -4.29571585177362e-04 , -1.84864184540961e-03 ) 
-          15   ( -3.14216581896700e-01 ,  2.14546290781891e-01 ,  9.24790694575203e-01 ) (  2.62843316379340e-03 , -4.29092581563783e-04 , -1.84958138915041e-03 ) 
-          16   ( -3.13165103302749e-01 ,  2.14209940590278e-01 ,  9.25225226323671e-01 ) (  2.62633020660550e-03 , -4.28419881180556e-04 , -1.85045045264734e-03 ) 
-          17   ( -3.12299612195620e-01 ,  2.13776666349982e-01 ,  9.25617895865650e-01 ) (  2.62459922439124e-03 , -4.27553332699964e-04 , -1.85123579173130e-03 ) 
-          18   ( -3.11632909053414e-01 ,  2.13247200164350e-01 ,  9.25964665425724e-01 ) (  2.62326581810683e-03 , -4.26494400328700e-04 , -1.85192933085145e-03 ) 
-          19   ( -3.11168697605864e-01 ,  2.12622637201006e-01 ,  9.26264355235566e-01 ) (  2.62233739521173e-03 , -4.25245274402012e-04 , -1.85252871047113e-03 ) 
-          20   ( -3.10901432271994e-01 ,  2.11904534162306e-01 ,  9.26518627882181e-01 ) (  2.62180286454399e-03 , -4.23809068324612e-04 , -1.85303725576436e-03 ) 
+           0   ( -3.31000066838099e-01 ,  2.15045615111698e-01 ,  9.18800489319855e-01 ) (  8.08858571784670e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+           1   ( -3.30748901282821e-01 ,  2.14640582611379e-01 ,  9.18985628068499e-01 ) (  8.08670279984310e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+           2   ( -3.30335274160198e-01 ,  2.14351255887462e-01 ,  9.19201906952425e-01 ) (  8.08360434876203e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+           3   ( -3.29748291719458e-01 ,  2.14175296229649e-01 ,  9.19453645701099e-01 ) (  8.07921241494130e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+           4   ( -3.28982985836416e-01 ,  2.14104943336954e-01 ,  9.19744131956729e-01 ) (  8.07349520836485e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+           5   ( -3.28041598033954e-01 ,  2.14126990387345e-01 ,  9.20075182768771e-01 ) (  8.06647648998534e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+           6   ( -3.26934196597747e-01 ,  2.14223085043033e-01 ,  9.20446902830159e-01 ) (  8.05823958872875e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+           7   ( -3.25678641682616e-01 ,  2.14370532102599e-01 ,  9.20857587967768e-01 ) (  8.04892619635360e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+           8   ( -3.24299985295791e-01 ,  2.14543675833100e-01 ,  9.21303712516764e-01 ) (  8.03873071326494e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+           9   ( -3.22829429250180e-01 ,  2.14715771889361e-01 ,  9.21779961222829e-01 ) (  8.02789124478707e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          10   ( -3.21302960188206e-01 ,  2.14861074729567e-01 ,  9.22279310372054e-01 ) (  8.01667833699727e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          11   ( -3.19759761003375e-01 ,  2.14956761834407e-01 ,  9.22793197734319e-01 ) (  8.00538237726394e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          12   ( -3.18240481470294e-01 ,  2.14984333301966e-01 ,  9.23311828359338e-01 ) (  7.99430041491093e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          13   ( -3.16785422984341e-01 ,  2.14930254985405e-01 ,  9.23824648554335e-01 ) (  7.98372288505808e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          14   ( -3.15432690908641e-01 ,  2.14785809036403e-01 ,  9.24320979823953e-01 ) (  7.97392063237946e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          15   ( -3.14216381769318e-01 ,  2.14546309404606e-01 ,  9.24790758252190e-01 ) (  7.96513265420902e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          16   ( -3.13164881089158e-01 ,  2.14209961486685e-01 ,  9.25225296699289e-01 ) (  7.95755497557056e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          17   ( -3.12299367429557e-01 ,  2.13776689609900e-01 ,  9.25617973076653e-01 ) (  7.95133116198311e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          18   ( -3.11632641304657e-01 ,  2.13247225899134e-01 ,  9.25964749609728e-01 ) (  7.94654511959021e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          19   ( -3.11168406491660e-01 ,  2.12622665501026e-01 ,  9.26264446536020e-01 ) (  7.94321690689054e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          20   ( -3.10901117446188e-01 ,  2.11904565128898e-01 ,  9.26518726442291e-01 ) (  7.94130223072518e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
diff --git a/namd/tests/library/000_distancedir_harmonic-ddir-fixed/AutoDiff/test.restart.colvars.out b/namd/tests/library/000_distancedir_harmonic-ddir-fixed/AutoDiff/test.restart.colvars.out
index 42c1974d9..d4fbfba3d 100644
--- a/namd/tests/library/000_distancedir_harmonic-ddir-fixed/AutoDiff/test.restart.colvars.out
+++ b/namd/tests/library/000_distancedir_harmonic-ddir-fixed/AutoDiff/test.restart.colvars.out
@@ -1,9 +1,16 @@
 colvars: ----------------------------------------------------------------------
 colvars: Please cite Fiorin et al, Mol Phys 2013:
-colvars:  https://dx.doi.org/10.1080/00268976.2013.813594
-colvars: in any publication based on this calculation.
-colvars: SMP parallelism is enabled; if needed, use "smp off" to override this.
+colvars:   https://doi.org/10.1080/00268976.2013.813594
+colvars: as well as all other papers listed below for individual features used.
 colvars: This version was built with the C++11 standard or higher.
+colvars: Summary of compile-time features available in this build:
+colvars:   - SMP parallelism: enabled (num. threads = 4)
+colvars:   - Multiple replicas: enabled (replica number 1 of 1)
+colvars:   - Lepton custom functions: available
+colvars:   - Tcl interpreter: available
+colvars: Redefining the Tcl "cv" command to the new script interface.
+colvars: The restart output state file will be "test.restart.tmp.colvars.state".
+colvars: The final output state file will be "test.restart.colvars.state".
 colvars: ----------------------------------------------------------------------
 colvars: Reading new configuration from file "test.in":
 colvars: # units = "" [default]
@@ -42,6 +49,7 @@ colvars: # colvarsTrajFrequency = 1
 colvars: # colvarsRestartFrequency = 10
 colvars: # scriptedColvarForces = off [default]
 colvars: # scriptingAfterBiases = off [default]
+colvars: # sourceTclFile = "" [default]
 colvars: ----------------------------------------------------------------------
 colvars:   Initializing a new collective variable.
 colvars:   # name = "one"
@@ -55,28 +63,28 @@ colvars:     # forceNoPBC = off [default]
 colvars:     # scalable = on [default]
 colvars:       Initializing atom group "group1".
 colvars:       # name = "" [default]
-colvars:       # centerReference = off [default]
-colvars:       # rotateReference = off [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
 colvars:       # atomsOfGroup = "" [default]
 colvars:       # indexGroup = "group1"
 colvars:       # psfSegID =  [default]
 colvars:       # atomsFile = "" [default]
 colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
-colvars:       # enableForces = on [default]
 colvars:       # enableFitGradients = on [default]
 colvars:       Enabling scalable calculation for group "group1".
 colvars:       # printAtomIDs = off [default]
 colvars:       Atom group "group1" defined with 4 atoms requested: total mass = 54.028, total charge = -0.72.
 colvars:       Initializing atom group "group2".
 colvars:       # name = "" [default]
-colvars:       # centerReference = off [default]
-colvars:       # rotateReference = off [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
 colvars:       # atomsOfGroup = "" [default]
 colvars:       # indexGroup = "group2"
 colvars:       # psfSegID =  [default]
 colvars:       # atomsFile = "" [default]
 colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
-colvars:       # enableForces = on [default]
 colvars:       # enableFitGradients = on [default]
 colvars:       Enabling scalable calculation for group "group2".
 colvars:       # printAtomIDs = off [default]
@@ -113,6 +121,7 @@ colvars:   # centers = { ( 1 , 0 , 0 ) }
 colvars:   # targetCenters = { ( 1 , 0 , 0 ) } [default]
 colvars:   # outputCenters = off [default]
 colvars:   # forceConstant = 0.001
+colvars:   # decoupling = off [default]
 colvars:   # targetForceConstant = -1 [default]
 colvars:   The force constant for colvar "one" will be rescaled to 0.004 according to the specified width (0.5).
 colvars: ----------------------------------------------------------------------
@@ -123,24 +132,38 @@ colvars: ----------------------------------------------------------------------
 colvars: Updating NAMD interface:
 colvars: updating atomic data (0 atoms).
 colvars: updating group data (2 scalable groups, 8 atoms in total).
-colvars: Re-initialized atom group for variable "one":0/0. 4 atoms: total mass = 54.028, total charge = -0.72.
-colvars: Re-initialized atom group for variable "one":0/1. 4 atoms: total mass = 54.028, total charge = -0.4.
+colvars: updating grid object data (0 grid objects in total).
+colvars: 
+colvars: SUMMARY OF COLVARS FEATURES USED SO FAR AND THEIR CITATIONS:
+colvars: 
+colvars: - Colvars module:
+colvars: - Colvars-NAMD interface:
+colvars: - Harmonic colvar bias implementation:
+colvars: - Optimal rotation via flexible fitting:
+colvars: - distance colvar component:
+colvars: - distanceDir colvar component (derived from distance):
+colvars:   Fiorin2013 https://doi.org/10.1080/00268976.2013.813594
+colvars: 
+colvars: - NAMD engine:
+colvars: - Scalable center-of-mass computation (NAMD):
+colvars:   Phillips2020 https://doi.org/10.1063/5.0014475
+colvars: 
+colvars: updating target temperature (T = 0 K).
 colvars: ----------------------------------------------------------------------
-colvars: Restarting from file "test.colvars.state".
+colvars: Loading state from text file "test.colvars.state".
 colvars:   Restarting collective variable "one" from value: ( -0.310901 , 0.211905 , 0.926519 )
-colvars:   Restarting harmonic bias "harmonic1" from step number 20.
+colvars:   Restarted harmonic bias "harmonic1" with step number 20.
 colvars: ----------------------------------------------------------------------
-colvars: The restart output state file will be "test.restart.tmp.colvars.state".
-colvars: The final output state file will be "test.restart.colvars.state".
-colvars: Opening trajectory file "test.restart.colvars.traj".
-colvars: Redefining the Tcl "cv" command to the new script interface.
 colvars: Updating NAMD interface:
 colvars: updating atomic data (0 atoms).
 colvars: updating group data (2 scalable groups, 8 atoms in total).
+colvars: updating grid object data (0 grid objects in total).
+colvars: updating target temperature (T = 0 K).
+colvars: Current simulation parameters: initial step = 20, integration timestep = 1
+colvars: Updating atomic parameters (masses, charges, etc).
 colvars: Re-initialized atom group for variable "one":0/0. 4 atoms: total mass = 54.028, total charge = -0.72.
 colvars: Re-initialized atom group for variable "one":0/1. 4 atoms: total mass = 54.028, total charge = -0.4.
 colvars: The restart output state file will be "test.restart.tmp.colvars.state".
-colvars: The final output state file will be "test.restart.colvars.state".
 colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.colvars.traj".
 colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.colvars.traj".
 colvars: Saving collective variables state to "test.restart.tmp.colvars.state".
diff --git a/namd/tests/library/000_distancedir_harmonic-ddir-fixed/AutoDiff/test.restart.colvars.state.stripped b/namd/tests/library/000_distancedir_harmonic-ddir-fixed/AutoDiff/test.restart.colvars.state.stripped
index 6b8d538b6..dcb77c75f 100644
--- a/namd/tests/library/000_distancedir_harmonic-ddir-fixed/AutoDiff/test.restart.colvars.state.stripped
+++ b/namd/tests/library/000_distancedir_harmonic-ddir-fixed/AutoDiff/test.restart.colvars.state.stripped
@@ -5,7 +5,7 @@ configuration {
 
 colvar {
   name one
-  x ( -3.08478219385086e-01 ,  1.95662054939033e-01 ,  9.30890728507939e-01 )
+  x (     -0.30847734451325 ,      0.19566215305744 ,      0.93089099779887 )
 }
 
 restraint {
diff --git a/namd/tests/library/000_distancedir_harmonic-ddir-fixed/AutoDiff/test.restart.colvars.traj b/namd/tests/library/000_distancedir_harmonic-ddir-fixed/AutoDiff/test.restart.colvars.traj
index 0b3f5ab28..2090cb4fc 100644
--- a/namd/tests/library/000_distancedir_harmonic-ddir-fixed/AutoDiff/test.restart.colvars.traj
+++ b/namd/tests/library/000_distancedir_harmonic-ddir-fixed/AutoDiff/test.restart.colvars.traj
@@ -1,22 +1,22 @@
 # step         one                                                                       fa_one                                                                    
-          20   ( -3.10901432271994e-01 ,  2.11904534162306e-01 ,  9.26518627882181e-01 ) (  2.62180286454399e-03 , -4.23809068324612e-04 , -1.85303725576436e-03 ) 
-          21   ( -3.10816792220306e-01 ,  2.11095479027854e-01 ,  9.26731687387390e-01 ) (  2.62163358444061e-03 , -4.22190958055708e-04 , -1.85346337477478e-03 ) 
-          22   ( -3.10892759748286e-01 ,  2.10199933231990e-01 ,  9.26909747497221e-01 ) (  2.62178551949657e-03 , -4.20399866463979e-04 , -1.85381949499444e-03 ) 
-          23   ( -3.11101193207355e-01 ,  2.09225066830326e-01 ,  9.27060364266969e-01 ) (  2.62220238641471e-03 , -4.18450133660652e-04 , -1.85412072853394e-03 ) 
-          24   ( -3.11409711041452e-01 ,  2.08181314903498e-01 ,  9.27191744998913e-01 ) (  2.62281942208290e-03 , -4.16362629806997e-04 , -1.85438348999783e-03 ) 
-          25   ( -3.11783673453337e-01 ,  2.07082466730478e-01 ,  9.27312133502395e-01 ) (  2.62356734690667e-03 , -4.14164933460955e-04 , -1.85462426700479e-03 ) 
-          26   ( -3.12188067442232e-01 ,  2.05945244407307e-01 ,  9.27429332538441e-01 ) (  2.62437613488447e-03 , -4.11890488814613e-04 , -1.85485866507688e-03 ) 
-          27   ( -3.12589140366756e-01 ,  2.04788460697038e-01 ,  9.27550384448258e-01 ) (  2.62517828073351e-03 , -4.09576921394075e-04 , -1.85510076889652e-03 ) 
-          28   ( -3.12955685129617e-01 ,  2.03631959627123e-01 ,  9.27681391515142e-01 ) (  2.62591137025923e-03 , -4.07263919254245e-04 , -1.85536278303028e-03 ) 
-          29   ( -3.13259948690306e-01 ,  2.02495576423685e-01 ,  9.27827433349212e-01 ) (  2.62651989738061e-03 , -4.04991152847370e-04 , -1.85565486669842e-03 ) 
-          30   ( -3.13478176932022e-01 ,  2.01398322580004e-01 ,  9.27992536742261e-01 ) (  2.62695635386404e-03 , -4.02796645160007e-04 , -1.85598507348452e-03 ) 
-          31   ( -3.13590843998619e-01 ,  2.00357900935419e-01 ,  9.28179666924991e-01 ) (  2.62718168799724e-03 , -4.00715801870839e-04 , -1.85635933384998e-03 ) 
-          32   ( -3.13582621254546e-01 ,  1.99390533269725e-01 ,  9.28390733952867e-01 ) (  2.62716524250909e-03 , -3.98781066539451e-04 , -1.85678146790573e-03 ) 
-          33   ( -3.13442157429236e-01 ,  1.98510960989129e-01 ,  9.28626626967630e-01 ) (  2.62688431485847e-03 , -3.97021921978259e-04 , -1.85725325393526e-03 ) 
-          34   ( -3.13161736572708e-01 ,  1.97732440207133e-01 ,  9.28887296089519e-01 ) (  2.62632347314542e-03 , -3.95464880414266e-04 , -1.85777459217904e-03 ) 
-          35   ( -3.12736895616453e-01 ,  1.97066585116309e-01 ,  9.29171886763036e-01 ) (  2.62547379123291e-03 , -3.94133170232619e-04 , -1.85834377352607e-03 ) 
-          36   ( -3.12166051308255e-01 ,  1.96522999367774e-01 ,  9.29478922370005e-01 ) (  2.62433210261651e-03 , -3.93045998735549e-04 , -1.85895784474001e-03 ) 
-          37   ( -3.11450199612716e-01 ,  1.96108732516444e-01 ,  9.29806505780634e-01 ) (  2.62290039922543e-03 , -3.92217465032889e-04 , -1.85961301156127e-03 ) 
-          38   ( -3.10592727664091e-01 ,  1.95827676730295e-01 ,  9.30152502844880e-01 ) (  2.62118545532818e-03 , -3.91655353460590e-04 , -1.86030500568976e-03 ) 
-          39   ( -3.09599357305329e-01 ,  1.95680044131724e-01 ,  9.30514673868571e-01 ) (  2.61919871461066e-03 , -3.91360088263449e-04 , -1.86102934773714e-03 ) 
-          40   ( -3.08478219385086e-01 ,  1.95662054939033e-01 ,  9.30890728507939e-01 ) (  2.61695643877017e-03 , -3.91324109878067e-04 , -1.86178145701588e-03 ) 
+          20   ( -3.10901117446188e-01 ,  2.11904565128898e-01 ,  9.26518726442291e-01 ) (  7.94130223072518e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          21   ( -3.10816453337529e-01 ,  2.11095512762292e-01 ,  9.26731793361113e-01 ) (  7.94069599606790e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          22   ( -3.10892396475955e-01 ,  2.10199969837026e-01 ,  9.26909861040409e-01 ) (  7.94123977913618e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          23   ( -3.11100805214040e-01 ,  2.09225106408128e-01 ,  9.27060485536776e-01 ) (  7.94273254820461e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          24   ( -3.11409297991705e-01 ,  2.08181357553633e-01 ,  9.27191874150890e-01 ) (  7.94494348066520e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          25   ( -3.11783235003775e-01 ,  2.07082512547608e-01 ,  9.27312270687470e-01 ) (  7.94762551358989e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          26   ( -3.12187603238500e-01 ,  2.05945293478677e-01 ,  9.27429477900170e-01 ) (  7.95052836725782e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          27   ( -3.12588650041043e-01 ,  2.04788513100117e-01 ,  9.27550538120572e-01 ) (  7.95341000358556e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          28   ( -3.12955168297890e-01 ,  2.03632015427766e-01 ,  9.27681553620888e-01 ) (  7.95604583314044e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          29   ( -3.13259404950173e-01 ,  2.02495635675013e-01 ,  9.27827603999167e-01 ) (  7.95823542608053e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          30   ( -3.13477605859996e-01 ,  2.01398385322399e-01 ,  9.27992716034892e-01 ) (  7.95980674975593e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          31   ( -3.13590245146508e-01 ,  2.00357967197589e-01 ,  9.28179854946983e-01 ) (  7.96061820008563e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          32   ( -3.13581994145287e-01 ,  1.99390603070514e-01 ,  9.28390930780262e-01 ) (  7.96055875306068e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          33   ( -3.13441501552556e-01 ,  1.98511034339754e-01 ,  9.28626832667374e-01 ) (  7.95954669919353e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          34   ( -3.13161051381254e-01 ,  1.97732517113166e-01 ,  9.28887510721228e-01 ) (  7.95752740966183e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          35   ( -3.12736180522070e-01 ,  1.97066665578977e-01 ,  9.29172110381091e-01 ) (  7.95447071123432e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          36   ( -3.12165305680866e-01 ,  1.96523083384579e-01 ,  9.29479155025108e-01 ) (  7.95036822969748e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          37   ( -3.11449422780014e-01 ,  1.96108820080825e-01 ,  9.29806747521496e-01 ) (  7.94523116380859e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          38   ( -3.10591918912976e-01 ,  1.95827767830926e-01 ,  9.30152753719685e-01 ) (  7.93908878601734e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          39   ( -3.09598515885194e-01 ,  1.95680138752022e-01 ,  9.30514933926197e-01 ) (  7.93198781048580e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
+          40   ( -3.08477344513251e-01 ,  1.95662153057439e-01 ,  9.30890997798872e-01 ) (  7.92399262106393e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) 
diff --git a/namd/tests/library/000_distancedir_harmonic-ddir-fixed/namd-version.txt b/namd/tests/library/000_distancedir_harmonic-ddir-fixed/namd-version.txt
index 08ab1004b..1b9427efe 100644
--- a/namd/tests/library/000_distancedir_harmonic-ddir-fixed/namd-version.txt
+++ b/namd/tests/library/000_distancedir_harmonic-ddir-fixed/namd-version.txt
@@ -1 +1,3 @@
-Info: NAMD 2.11 for Linux-x86_64-multicore
+Info: NAMD 3.1alpha2 for Linux-x86_64-multicore
+colvars: Initializing the collective variables module, version 2024-10-05.
+colvars: Using NAMD interface, version "2024-10-05".
diff --git a/namd/tests/library/000_distancedir_harmonic-ddir-moving/AutoDiff/test.colvars.out b/namd/tests/library/000_distancedir_harmonic-ddir-moving/AutoDiff/test.colvars.out
index 5b55b80fb..3cd2a97fc 100644
--- a/namd/tests/library/000_distancedir_harmonic-ddir-moving/AutoDiff/test.colvars.out
+++ b/namd/tests/library/000_distancedir_harmonic-ddir-moving/AutoDiff/test.colvars.out
@@ -1,13 +1,16 @@
 colvars: ----------------------------------------------------------------------
 colvars: Please cite Fiorin et al, Mol Phys 2013:
-colvars:  https://dx.doi.org/10.1080/00268976.2013.813594
-colvars: in any publication based on this calculation.
-colvars: SMP parallelism is enabled; if needed, use "smp off" to override this.
+colvars:   https://doi.org/10.1080/00268976.2013.813594
+colvars: as well as all other papers listed below for individual features used.
 colvars: This version was built with the C++11 standard or higher.
+colvars: Summary of compile-time features available in this build:
+colvars:   - SMP parallelism: enabled (num. threads = 4)
+colvars:   - Multiple replicas: enabled (replica number 1 of 1)
+colvars:   - Lepton custom functions: available
+colvars:   - Tcl interpreter: available
+colvars: Redefining the Tcl "cv" command to the new script interface.
 colvars: The restart output state file will be "test.tmp.colvars.state".
 colvars: The final output state file will be "test.colvars.state".
-colvars: Opening trajectory file "test.colvars.traj".
-colvars: Redefining the Tcl "cv" command to the new script interface.
 colvars: ----------------------------------------------------------------------
 colvars: Reading new configuration from file "test.in":
 colvars: # units = "" [default]
@@ -46,6 +49,7 @@ colvars: # colvarsTrajFrequency = 1
 colvars: # colvarsRestartFrequency = 10
 colvars: # scriptedColvarForces = off [default]
 colvars: # scriptingAfterBiases = off [default]
+colvars: # sourceTclFile = "" [default]
 colvars: ----------------------------------------------------------------------
 colvars:   Initializing a new collective variable.
 colvars:   # name = "one"
@@ -59,28 +63,28 @@ colvars:     # forceNoPBC = off [default]
 colvars:     # scalable = on [default]
 colvars:       Initializing atom group "group1".
 colvars:       # name = "" [default]
-colvars:       # centerReference = off [default]
-colvars:       # rotateReference = off [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
 colvars:       # atomsOfGroup = "" [default]
 colvars:       # indexGroup = "group1"
 colvars:       # psfSegID =  [default]
 colvars:       # atomsFile = "" [default]
 colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
-colvars:       # enableForces = on [default]
 colvars:       # enableFitGradients = on [default]
 colvars:       Enabling scalable calculation for group "group1".
 colvars:       # printAtomIDs = off [default]
 colvars:       Atom group "group1" defined with 4 atoms requested: total mass = 54.028, total charge = -0.72.
 colvars:       Initializing atom group "group2".
 colvars:       # name = "" [default]
-colvars:       # centerReference = off [default]
-colvars:       # rotateReference = off [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
 colvars:       # atomsOfGroup = "" [default]
 colvars:       # indexGroup = "group2"
 colvars:       # psfSegID =  [default]
 colvars:       # atomsFile = "" [default]
 colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
-colvars:       # enableForces = on [default]
 colvars:       # enableFitGradients = on [default]
 colvars:       Enabling scalable calculation for group "group2".
 colvars:       # printAtomIDs = off [default]
@@ -115,11 +119,13 @@ colvars:   # writeTISamples = off [default]
 colvars:   # writeTIPMF = off [default]
 colvars:   # centers = { ( 1 , 0 , 0 ) }
 colvars:   # targetCenters = { ( -0.707107 , 0.707107 , 0 ) }
+colvars:   Initial step for restraint change: 0
 colvars:   # targetNumSteps = 10
 colvars:   # targetNumStages = 0 [default]
 colvars:   # outputAccumulatedWork = on
 colvars:   # outputCenters = on
 colvars:   # forceConstant = 0.001
+colvars:   # decoupling = off [default]
 colvars:   # targetForceConstant = -1 [default]
 colvars:   The force constant for colvar "one" will be rescaled to 0.004 according to the specified width (0.5).
 colvars: ----------------------------------------------------------------------
@@ -131,14 +137,32 @@ colvars: Updating NAMD interface:
 colvars: updating atomic data (0 atoms).
 colvars: updating group data (2 scalable groups, 8 atoms in total).
 colvars: updating grid object data (0 grid objects in total).
+colvars: 
+colvars: SUMMARY OF COLVARS FEATURES USED SO FAR AND THEIR CITATIONS:
+colvars: 
+colvars: - Colvars module:
+colvars: - Colvars-NAMD interface:
+colvars: - Harmonic colvar bias implementation:
+colvars: - Optimal rotation via flexible fitting:
+colvars: - distance colvar component:
+colvars: - distanceDir colvar component (derived from distance):
+colvars:   Fiorin2013 https://doi.org/10.1080/00268976.2013.813594
+colvars: 
+colvars: - NAMD engine:
+colvars: - Scalable center-of-mass computation (NAMD):
+colvars:   Phillips2020 https://doi.org/10.1063/5.0014475
+colvars: 
+colvars: updating target temperature (T = 0 K).
 colvars: Updating NAMD interface:
 colvars: updating atomic data (0 atoms).
 colvars: updating group data (2 scalable groups, 8 atoms in total).
 colvars: updating grid object data (0 grid objects in total).
+colvars: updating target temperature (T = 0 K).
+colvars: Current simulation parameters: initial step = 0, integration timestep = 1
+colvars: Updating atomic parameters (masses, charges, etc).
 colvars: Re-initialized atom group for variable "one":0/0. 4 atoms: total mass = 54.028, total charge = -0.72.
 colvars: Re-initialized atom group for variable "one":0/1. 4 atoms: total mass = 54.028, total charge = -0.4.
 colvars: The restart output state file will be "test.tmp.colvars.state".
-colvars: The final output state file will be "test.colvars.state".
 colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
 colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
 colvars: Saving collective variables state to "test.tmp.colvars.state".
diff --git a/namd/tests/library/000_distancedir_harmonic-ddir-moving/AutoDiff/test.colvars.state.stripped b/namd/tests/library/000_distancedir_harmonic-ddir-moving/AutoDiff/test.colvars.state.stripped
index 41cb47258..74d999a8a 100644
--- a/namd/tests/library/000_distancedir_harmonic-ddir-moving/AutoDiff/test.colvars.state.stripped
+++ b/namd/tests/library/000_distancedir_harmonic-ddir-moving/AutoDiff/test.colvars.state.stripped
@@ -5,16 +5,16 @@ configuration {
 
 colvar {
   name one
-  x ( -3.10902612073186e-01 ,  2.11905353216611e-01 ,  9.26518044661955e-01 )
+  x (     -0.31090246767985 ,      0.21190525235629 ,      0.92651811618252 )
 }
 
 restraint {
   configuration {
     step 20
     name harmonic1
-    firstStep            0
-    centers  ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 )
-    accumulatedWork -1.32790918552119e-03
+firstStep            0
+centers  ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 )
+accumulatedWork -6.04286529695808e-02
   }
 }
 
diff --git a/namd/tests/library/000_distancedir_harmonic-ddir-moving/AutoDiff/test.colvars.traj b/namd/tests/library/000_distancedir_harmonic-ddir-moving/AutoDiff/test.colvars.traj
index 4806fa83f..5f5447e79 100644
--- a/namd/tests/library/000_distancedir_harmonic-ddir-moving/AutoDiff/test.colvars.traj
+++ b/namd/tests/library/000_distancedir_harmonic-ddir-moving/AutoDiff/test.colvars.traj
@@ -1,22 +1,22 @@
 # step         one                                                                       fa_one                                                                     E_harmonic1           x0_one                                                                    W_harmonic1          
-           0   ( -3.31000066838099e-01 ,  2.15045615111698e-01 ,  9.18800489319855e-01 ) (  2.66200013367620e-03 , -4.30091230223396e-04 , -1.83760097863971e-03 )   5.32400026735240e-03 (  1.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 )  0.00000000000000e+00
-           1   ( -3.30748902386493e-01 ,  2.14640582517095e-01 ,  9.18985627693302e-01 ) (  2.65426681755214e-03 , -2.59364533396170e-04 , -1.83797125538660e-03 )   5.24527031778478e-03 (  9.96384506389575e-01 ,  8.49583158190100e-02 ,  0.00000000000000e+00 ) -4.11137793191958e-05
-           2   ( -3.30335278534755e-01 ,  2.14351256281980e-01 ,  9.19201905288334e-01 ) (  2.61609431372619e-03 , -8.80022404594755e-06 , -1.83840381057667e-03 )   5.11187773649830e-03 (  9.77711878328341e-01 ,  2.09951144259006e-01 ,  0.00000000000000e+00 ) -1.11474667340389e-04
-           3   ( -3.29748301559333e-01 ,  2.14175298816286e-01 ,  9.19453641569650e-01 ) (  2.49361536951405e-03 ,  3.69150719454903e-04 , -1.83890728313930e-03 )   4.86798493036677e-03 (  9.17059383197694e-01 ,  3.98750658543737e-01 ,  0.00000000000000e+00 ) -2.40880322518690e-04
-           4   ( -3.28983003639496e-01 ,  2.14104951472765e-01 ,  9.19744123694835e-01 ) (  2.15062069976169e-03 ,  9.02948227784763e-04 , -1.83948824738967e-03 )   4.41210095429392e-03 (  7.46327346241351e-01 ,  6.65579065365146e-01 ,  0.00000000000000e+00 ) -4.77813021182742e-04
-           5   ( -3.28041627441930e-01 ,  2.14127009680035e-01 ,  9.20075167793771e-01 ) (  1.42145011961404e-03 ,  1.41950504566250e-03 , -1.84015033558754e-03 )   3.71083413738751e-03 (  3.82683432365090e-01 ,  9.23879532511287e-01 ,  0.00000000000000e+00 ) -8.12629094252072e-04
-           6   ( -3.26934243989619e-01 ,  2.14223123081484e-01 ,  9.20446877144005e-01 ) (  5.39673174025796e-04 ,  1.56829094993247e-03 , -1.84089375428801e-03 )   3.06983672648989e-03 ( -5.70976569767208e-02 ,  9.98368598047719e-01 ,  0.00000000000000e+00 ) -1.08583725325208e-03
-           7   ( -3.25678716875359e-01 ,  2.14370596669932e-01 ,  9.20857546343514e-01 ) ( -8.16417941512103e-05 ,  1.43209521319758e-03 , -1.84171509268703e-03 )   2.72473828242341e-03 ( -3.66499613950964e-01 ,  9.30418203268721e-01 ,  0.00000000000000e+00 ) -1.22624326781898e-03
-           8   ( -3.24300100426941e-01 ,  2.14543773657555e-01 ,  9.21303649210103e-01 ) ( -4.37177441924495e-04 ,  1.25052160675694e-03 , -1.84260729842021e-03 )   2.57506503044251e-03 ( -5.42888821389189e-01 ,  8.39804577036026e-01 ,  0.00000000000000e+00 ) -1.28775963537044e-03
-           9   ( -3.22829597532927e-01 ,  2.14715908506054e-01 ,  9.21779870463197e-01 ) ( -6.43292084741085e-04 ,  1.09981786773007e-03 , -1.84355974092639e-03 )   2.51106828341672e-03 ( -6.44475639903469e-01 ,  7.64624842371090e-01 ,  0.00000000000000e+00 ) -1.31512027126455e-03
-          10   ( -3.21303195136169e-01 ,  2.14861254665660e-01 ,  9.22279186601751e-01 ) ( -7.71607172100758e-04 ,  9.84491053041776e-04 , -1.84455837320350e-03 )   2.48349792685589e-03 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -1.32790918552119e-03
-          11   ( -3.19760075975256e-01 ,  2.14956988805007e-01 ,  9.22793035721544e-01 ) ( -7.74693410422582e-04 ,  9.84299584763081e-04 , -1.84558607144309e-03 )   2.48759174991084e-03 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -1.32790918552119e-03
-          12   ( -3.18240889009191e-01 ,  2.14984610793561e-01 ,  9.23311623280342e-01 ) ( -7.77731784354714e-04 ,  9.84244340785974e-04 , -1.84662324656068e-03 )   2.49181053275155e-03 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -1.32790918552119e-03
-          13   ( -3.16785934761420e-01 ,  2.14930586280875e-01 ,  9.23824395985673e-01 ) ( -7.80641692850256e-04 ,  9.84352389811345e-04 , -1.84764879197135e-03 )   2.49607856920830e-03 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -1.32790918552119e-03
-          14   ( -3.15433317695425e-01 ,  2.14786197242876e-01 ,  9.24320675718985e-01 ) ( -7.83346926982245e-04 ,  9.84641167887343e-04 , -1.84864135143797e-03 )   2.50031274187874e-03 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -1.32790918552119e-03
-          15   ( -3.14217133435043e-01 ,  2.14546757480910e-01 ,  9.24790398906851e-01 ) ( -7.85779295503009e-04 ,  9.85120047411276e-04 , -1.84958079781370e-03 )   2.50442986834698e-03 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -1.32790918552119e-03
-          16   ( -3.13165766618895e-01 ,  2.14210472267861e-01 ,  9.25224878712619e-01 ) ( -7.87882029135306e-04 ,  9.85792617837373e-04 , -1.85044975742524e-03 )   2.50835474098607e-03 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -1.32790918552119e-03
-          17   ( -3.12300394959219e-01 ,  2.13777265827330e-01 ,  9.25617493311199e-01 ) ( -7.89612772454658e-04 ,  9.86659030718436e-04 , -1.85123498662240e-03 )   2.51202767450830e-03 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -1.32790918552119e-03
-          18   ( -3.11633818168871e-01 ,  2.13247870196033e-01 ,  9.25964205156089e-01 ) ( -7.90945926035354e-04 ,  9.87717821981030e-04 , -1.85192841031218e-03 )   2.51541039534613e-03 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -1.32790918552119e-03
-          19   ( -3.11169739281378e-01 ,  2.12623380444018e-01 ,  9.26263834684329e-01 ) ( -7.91874083810339e-04 ,  9.88966801485059e-04 , -1.85252766936866e-03 )   2.51848933241326e-03 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -1.32790918552119e-03
-          20   ( -3.10902612073186e-01 ,  2.11905353216611e-01 ,  9.26518044661955e-01 ) ( -7.92408338226723e-04 ,  9.90402855939873e-04 , -1.85303608932391e-03 )   2.52127576994097e-03 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -1.32790918552119e-03
+           0   ( -3.31000066838099e-01 ,  2.15045615111698e-01 ,  9.18800489319855e-01 ) (  8.08858571784670e-03 ,  0.00000000000000e+00 ,  0.00000000000000e+00 )   7.28214545131926e-03 (  1.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 )  0.00000000000000e+00
+           1   ( -3.30748901282821e-01 ,  2.14640582611379e-01 ,  9.18985628068499e-01 ) (  7.91556346009634e-03 ,  6.74933156844315e-04 ,  0.00000000000000e+00 )   7.12437272980631e-03 (  9.96384506389575e-01 ,  8.49583158190100e-02 ,  0.00000000000000e+00 ) -7.92511683396072e-03
+           2   ( -3.30335274309661e-01 ,  2.14351256826951e-01 ,  9.19201906679630e-01 ) (  7.54198086607204e-03 ,  1.61954410896458e-03 ,  0.00000000000000e+00 )   6.86333398886249e-03 (  9.77711878328341e-01 ,  2.09951144259006e-01 ,  0.00000000000000e+00 ) -1.55978590298878e-02
+           3   ( -3.29748292547839e-01 ,  2.14175300340392e-01 ,  9.19453644446465e-01 ) (  6.72466310040318e-03 ,  2.92398059373270e-03 ,  0.00000000000000e+00 )   6.40485416327734e-03 (  9.17059383197694e-01 ,  3.98750658543737e-01 ,  0.00000000000000e+00 ) -2.28340233498076e-02
+           4   ( -3.28982988789206e-01 ,  2.14104954582435e-01 ,  9.19744128282738e-01 ) (  5.02415671767963e-03 ,  4.48057216346437e-03 ,  0.00000000000000e+00 )   5.60458335931272e-03 (  7.46327346241351e-01 ,  6.65579065365146e-01 ,  0.00000000000000e+00 ) -2.93372355096835e-02
+           5   ( -3.28041606589159e-01 ,  2.14127014682067e-01 ,  9.20075174064462e-01 ) (  2.29973244212613e-03 ,  5.55204525161030e-03 ,  0.00000000000000e+00 )   4.49065525693204e-03 (  3.82683432365090e-01 ,  9.23879532511287e-01 ,  0.00000000000000e+00 ) -3.49358204367317e-02
+           6   ( -3.26934217624704e-01 ,  2.14223129394472e-01 ,  9.20446885039306e-01 ) ( -3.13755411807546e-04 ,  5.48610165814504e-03 ,  0.00000000000000e+00 )   3.57036392408472e-03 ( -5.70976569767208e-02 ,  9.98368598047719e-01 ,  0.00000000000000e+00 ) -4.00551555276943e-02
+           7   ( -3.25678685330811e-01 ,  2.14370602957673e-01 ,  9.20857556036089e-01 ) ( -1.92769172990675e-03 ,  4.89375542981003e-03 ,  0.00000000000000e+00 )   3.10661161653516e-03 ( -3.66499613950964e-01 ,  9.30418203268721e-01 ,  0.00000000000000e+00 ) -4.51362604431086e-02
+           8   ( -3.24300063602745e-01 ,  2.14543778409481e-01 ,  9.21303661065688e-01 ) ( -2.80407252506292e-03 ,  4.33767071287812e-03 ,  0.00000000000000e+00 )   2.91158490761996e-03 ( -5.42888821389189e-01 ,  8.39804577036026e-01 ,  0.00000000000000e+00 ) -5.02332493763967e-02
+           9   ( -3.22829555020146e-01 ,  2.14715910294435e-01 ,  9.21779884935621e-01 ) ( -3.30350461878850e-03 ,  3.91937498024233e-03 ,  0.00000000000000e+00 )   2.82926231396191e-03 ( -6.44475639903469e-01 ,  7.64624842371090e-01 ,  0.00000000000000e+00 ) -5.53317735568784e-02
+          10   ( -3.21303146344621e-01 ,  2.14861252199262e-01 ,  9.22279204174317e-01 ) ( -3.61275538301498e-03 ,  3.61275538301498e-03 ,  0.00000000000000e+00 )   2.79398931611509e-03 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -6.04286529695808e-02
+          11   ( -3.19760020211536e-01 ,  2.14956980927590e-01 ,  9.22793056879392e-01 ) ( -3.61449999241880e-03 ,  3.61449999241880e-03 ,  0.00000000000000e+00 )   2.79921967120465e-03 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -6.04286529695808e-02
+          12   ( -3.18240825610009e-01 ,  2.14984596391950e-01 ,  9.23311648485630e-01 ) ( -3.61630000401958e-03 ,  3.61630000401958e-03 ,  0.00000000000000e+00 )   2.80461232614324e-03 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -6.04286529695808e-02
+          13   ( -3.16785863094521e-01 ,  2.14930564288528e-01 ,  9.23824425677344e-01 ) ( -3.61812325535195e-03 ,  3.61812325535195e-03 ,  0.00000000000000e+00 )   2.81007067874645e-03 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -6.04286529695808e-02
+          14   ( -3.15433237160699e-01 ,  2.14786166642091e-01 ,  9.24320710312994e-01 ) ( -3.61993425636311e-03 ,  3.61993425636311e-03 ,  0.00000000000000e+00 )   2.81548844985626e-03 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -6.04286529695808e-02
+          15   ( -3.14217043465788e-01 ,  2.14546717303910e-01 ,  9.24790438796669e-01 ) ( -3.62169731639592e-03 ,  3.62169731639592e-03 ,  0.00000000000000e+00 )   2.82075906487618e-03 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -6.04286529695808e-02
+          16   ( -3.13165666683135e-01 ,  2.14210421596946e-01 ,  9.25224924269859e-01 ) ( -3.62337999968208e-03 ,  3.62337999968208e-03 ,  0.00000000000000e+00 )   2.82578596189438e-03 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -6.04286529695808e-02
+          17   ( -3.12300284560887e-01 ,  2.13777203794208e-01 ,  9.25617544886180e-01 ) ( -3.62495639995032e-03 ,  3.62495639995032e-03 ,  0.00000000000000e+00 )   2.83049230626606e-03 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -6.04286529695808e-02
+          18   ( -3.11633696848677e-01 ,  2.13247795980422e-01 ,  9.25964263078181e-01 ) ( -3.62640972496061e-03 ,  3.62640972496061e-03 ,  0.00000000000000e+00 )   2.83482860684602e-03 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -6.04286529695808e-02
+          19   ( -3.11169606617199e-01 ,  2.12623293271569e-01 ,  9.26263899262003e-01 ) ( -3.62773377317215e-03 ,  3.62773377317215e-03 ,  0.00000000000000e+00 )   2.83877701143932e-03 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -6.04286529695808e-02
+          20   ( -3.10902467679847e-01 ,  2.11905252356288e-01 ,  9.26518116182517e-01 ) ( -3.62893305629181e-03 ,  3.62893305629181e-03 ,  0.00000000000000e+00 )   2.84235157233888e-03 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -6.04286529695808e-02
diff --git a/namd/tests/library/000_distancedir_harmonic-ddir-moving/AutoDiff/test.restart.colvars.out b/namd/tests/library/000_distancedir_harmonic-ddir-moving/AutoDiff/test.restart.colvars.out
index a610a83f9..73b13463c 100644
--- a/namd/tests/library/000_distancedir_harmonic-ddir-moving/AutoDiff/test.restart.colvars.out
+++ b/namd/tests/library/000_distancedir_harmonic-ddir-moving/AutoDiff/test.restart.colvars.out
@@ -1,13 +1,16 @@
 colvars: ----------------------------------------------------------------------
 colvars: Please cite Fiorin et al, Mol Phys 2013:
-colvars:  https://dx.doi.org/10.1080/00268976.2013.813594
-colvars: in any publication based on this calculation.
-colvars: SMP parallelism is enabled; if needed, use "smp off" to override this.
+colvars:   https://doi.org/10.1080/00268976.2013.813594
+colvars: as well as all other papers listed below for individual features used.
 colvars: This version was built with the C++11 standard or higher.
+colvars: Summary of compile-time features available in this build:
+colvars:   - SMP parallelism: enabled (num. threads = 4)
+colvars:   - Multiple replicas: enabled (replica number 1 of 1)
+colvars:   - Lepton custom functions: available
+colvars:   - Tcl interpreter: available
+colvars: Redefining the Tcl "cv" command to the new script interface.
 colvars: The restart output state file will be "test.restart.tmp.colvars.state".
 colvars: The final output state file will be "test.restart.colvars.state".
-colvars: Opening trajectory file "test.restart.colvars.traj".
-colvars: Redefining the Tcl "cv" command to the new script interface.
 colvars: ----------------------------------------------------------------------
 colvars: Reading new configuration from file "test.in":
 colvars: # units = "" [default]
@@ -46,6 +49,7 @@ colvars: # colvarsTrajFrequency = 1
 colvars: # colvarsRestartFrequency = 10
 colvars: # scriptedColvarForces = off [default]
 colvars: # scriptingAfterBiases = off [default]
+colvars: # sourceTclFile = "" [default]
 colvars: ----------------------------------------------------------------------
 colvars:   Initializing a new collective variable.
 colvars:   # name = "one"
@@ -59,28 +63,28 @@ colvars:     # forceNoPBC = off [default]
 colvars:     # scalable = on [default]
 colvars:       Initializing atom group "group1".
 colvars:       # name = "" [default]
-colvars:       # centerReference = off [default]
-colvars:       # rotateReference = off [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
 colvars:       # atomsOfGroup = "" [default]
 colvars:       # indexGroup = "group1"
 colvars:       # psfSegID =  [default]
 colvars:       # atomsFile = "" [default]
 colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
-colvars:       # enableForces = on [default]
 colvars:       # enableFitGradients = on [default]
 colvars:       Enabling scalable calculation for group "group1".
 colvars:       # printAtomIDs = off [default]
 colvars:       Atom group "group1" defined with 4 atoms requested: total mass = 54.028, total charge = -0.72.
 colvars:       Initializing atom group "group2".
 colvars:       # name = "" [default]
-colvars:       # centerReference = off [default]
-colvars:       # rotateReference = off [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
 colvars:       # atomsOfGroup = "" [default]
 colvars:       # indexGroup = "group2"
 colvars:       # psfSegID =  [default]
 colvars:       # atomsFile = "" [default]
 colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
-colvars:       # enableForces = on [default]
 colvars:       # enableFitGradients = on [default]
 colvars:       Enabling scalable calculation for group "group2".
 colvars:       # printAtomIDs = off [default]
@@ -115,11 +119,13 @@ colvars:   # writeTISamples = off [default]
 colvars:   # writeTIPMF = off [default]
 colvars:   # centers = { ( 1 , 0 , 0 ) }
 colvars:   # targetCenters = { ( -0.707107 , 0.707107 , 0 ) }
+colvars:   Initial step for restraint change: 0
 colvars:   # targetNumSteps = 10
 colvars:   # targetNumStages = 0 [default]
 colvars:   # outputAccumulatedWork = on
 colvars:   # outputCenters = on
 colvars:   # forceConstant = 0.001
+colvars:   # decoupling = off [default]
 colvars:   # targetForceConstant = -1 [default]
 colvars:   The force constant for colvar "one" will be rescaled to 0.004 according to the specified width (0.5).
 colvars: ----------------------------------------------------------------------
@@ -131,19 +137,37 @@ colvars: Updating NAMD interface:
 colvars: updating atomic data (0 atoms).
 colvars: updating group data (2 scalable groups, 8 atoms in total).
 colvars: updating grid object data (0 grid objects in total).
+colvars: 
+colvars: SUMMARY OF COLVARS FEATURES USED SO FAR AND THEIR CITATIONS:
+colvars: 
+colvars: - Colvars module:
+colvars: - Colvars-NAMD interface:
+colvars: - Harmonic colvar bias implementation:
+colvars: - Optimal rotation via flexible fitting:
+colvars: - distance colvar component:
+colvars: - distanceDir colvar component (derived from distance):
+colvars:   Fiorin2013 https://doi.org/10.1080/00268976.2013.813594
+colvars: 
+colvars: - NAMD engine:
+colvars: - Scalable center-of-mass computation (NAMD):
+colvars:   Phillips2020 https://doi.org/10.1063/5.0014475
+colvars: 
+colvars: updating target temperature (T = 0 K).
 colvars: ----------------------------------------------------------------------
-colvars: Loading state from file "test.colvars.state".
-colvars:   Restarting collective variable "one" from value: ( -0.310903 , 0.211905 , 0.926518 )
-colvars:   Restarting harmonic bias "harmonic1" from step number 20.
+colvars: Loading state from text file "test.colvars.state".
+colvars:   Restarting collective variable "one" from value: ( -0.310902 , 0.211905 , 0.926518 )
+colvars:   Restarted harmonic bias "harmonic1" with step number 20.
 colvars: ----------------------------------------------------------------------
 colvars: Updating NAMD interface:
 colvars: updating atomic data (0 atoms).
 colvars: updating group data (2 scalable groups, 8 atoms in total).
 colvars: updating grid object data (0 grid objects in total).
+colvars: updating target temperature (T = 0 K).
+colvars: Current simulation parameters: initial step = 20, integration timestep = 1
+colvars: Updating atomic parameters (masses, charges, etc).
 colvars: Re-initialized atom group for variable "one":0/0. 4 atoms: total mass = 54.028, total charge = -0.72.
 colvars: Re-initialized atom group for variable "one":0/1. 4 atoms: total mass = 54.028, total charge = -0.4.
 colvars: The restart output state file will be "test.restart.tmp.colvars.state".
-colvars: The final output state file will be "test.restart.colvars.state".
 colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.colvars.traj".
 colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.colvars.traj".
 colvars: Saving collective variables state to "test.restart.tmp.colvars.state".
diff --git a/namd/tests/library/000_distancedir_harmonic-ddir-moving/AutoDiff/test.restart.colvars.state.stripped b/namd/tests/library/000_distancedir_harmonic-ddir-moving/AutoDiff/test.restart.colvars.state.stripped
index e86a2eb4b..adeb0ffb2 100644
--- a/namd/tests/library/000_distancedir_harmonic-ddir-moving/AutoDiff/test.restart.colvars.state.stripped
+++ b/namd/tests/library/000_distancedir_harmonic-ddir-moving/AutoDiff/test.restart.colvars.state.stripped
@@ -5,16 +5,16 @@ configuration {
 
 colvar {
   name one
-  x ( -3.08482822701290e-01 ,  1.95664885198602e-01 ,  9.30888608158067e-01 )
+  x (     -0.30848239239999 ,      0.19566439197685 ,      0.93088885442436 )
 }
 
 restraint {
   configuration {
     step 40
     name harmonic1
-    firstStep            0
-    centers  ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 )
-    accumulatedWork -1.32790918552119e-03
+firstStep            0
+centers  ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 )
+accumulatedWork -6.04286529695808e-02
   }
 }
 
diff --git a/namd/tests/library/000_distancedir_harmonic-ddir-moving/AutoDiff/test.restart.colvars.traj b/namd/tests/library/000_distancedir_harmonic-ddir-moving/AutoDiff/test.restart.colvars.traj
index d4530bcd2..105070446 100644
--- a/namd/tests/library/000_distancedir_harmonic-ddir-moving/AutoDiff/test.restart.colvars.traj
+++ b/namd/tests/library/000_distancedir_harmonic-ddir-moving/AutoDiff/test.restart.colvars.traj
@@ -1,22 +1,22 @@
 # step         one                                                                       fa_one                                                                     E_harmonic1           x0_one                                                                    W_harmonic1          
-          20   ( -3.10902612073186e-01 ,  2.11905353216611e-01 ,  9.26518044661955e-01 ) ( -7.92408338226723e-04 ,  9.90402855939873e-04 , -1.85303608932391e-03 )   2.52127576994097e-03 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -1.32790918552119e-03
-          21   ( -3.10818115103370e-01 ,  2.11096376432417e-01 ,  9.26731039288472e-01 ) ( -7.92577332166356e-04 ,  9.92020809508261e-04 , -1.85346207857694e-03 )   2.52380289534207e-03 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -1.32790918552119e-03
-          22   ( -3.10894230143356e-01 ,  2.10200911472952e-01 ,  9.26909032472718e-01 ) ( -7.92425102086384e-04 ,  9.93811739427191e-04 , -1.85381806494544e-03 )   2.52612036687898e-03 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -1.32790918552119e-03
-          23   ( -3.11102815077490e-01 ,  2.09226128345936e-01 ,  9.27059580430638e-01 ) ( -7.92007932218114e-04 ,  9.95761305681222e-04 , -1.85411916086128e-03 )   2.52828750263065e-03 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -1.32790918552119e-03
-          24   ( -3.11411487946955e-01 ,  2.08182462090057e-01 ,  9.27190890622198e-01 ) ( -7.91390586479184e-04 ,  9.97848638192982e-04 , -1.85438178124440e-03 )   2.53036637786130e-03 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -1.32790918552119e-03
-          25   ( -3.11785608613730e-01 ,  2.07083701948798e-01 ,  9.27311207011189e-01 ) ( -7.90642345145636e-04 ,  1.00004615847550e-03 , -1.85462241402238e-03 )   2.53241596780659e-03 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -1.32790918552119e-03
-          26   ( -3.12190163793984e-01 ,  2.05946569990115e-01 ,  9.27428332508551e-01 ) ( -7.89833234785128e-04 ,  1.00232042239286e-03 , -1.85485666501710e-03 )   2.53448800783766e-03 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -1.32790918552119e-03
-          27   ( -3.12591400614140e-01 ,  2.04789878956263e-01 ,  9.27549309599856e-01 ) ( -7.89030761144815e-04 ,  1.00463380446057e-03 , -1.85509861919971e-03 )   2.53662475502718e-03 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -1.32790918552119e-03
-          28   ( -3.12958111790194e-01 ,  2.03633472860108e-01 ,  9.27680240705626e-01 ) ( -7.88297338792708e-04 ,  1.00694661665288e-03 , -1.85536048141125e-03 )   2.53885834955947e-03 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -1.32790918552119e-03
-          29   ( -3.13262544129311e-01 ,  2.02497186917752e-01 ,  9.27826205566553e-01 ) ( -7.87688474114472e-04 ,  1.00921918853759e-03 , -1.85565241113311e-03 )   2.54121118685469e-03 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -1.32790918552119e-03
-          30   ( -3.13480943392436e-01 ,  2.01400032613720e-01 ,  9.27991231097030e-01 ) ( -7.87251675588223e-04 ,  1.01141349714565e-03 , -1.85598246219406e-03 )   2.54369668144840e-03 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -1.32790918552119e-03
-          31   ( -3.13593783631662e-01 ,  2.00359712776967e-01 ,  9.28178282639445e-01 ) ( -7.87025995109772e-04 ,  1.01349413681916e-03 , -1.85635656527889e-03 )   2.54631998989969e-03 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -1.32790918552119e-03
-          32   ( -3.13585736154328e-01 ,  1.99392449174349e-01 ,  9.28389270345582e-01 ) ( -7.87042090064439e-04 ,  1.01542866402440e-03 , -1.85677854069116e-03 )   2.54907858621329e-03 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -1.32790918552119e-03
-          33   ( -3.13445449674932e-01 ,  1.98512983197192e-01 ,  9.28625083432615e-01 ) ( -7.87322663023230e-04 ,  1.01718759597871e-03 , -1.85725016686523e-03 )   2.55196288172193e-03 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -1.32790918552119e-03
-          34   ( -3.13165208280154e-01 ,  1.97734570946912e-01 ,  9.28885672069113e-01 ) ( -7.87883145812788e-04 ,  1.01874442047927e-03 , -1.85777134413823e-03 )   2.55495720640733e-03 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -1.32790918552119e-03
-          35   ( -3.12740549003459e-01 ,  1.97068826614834e-01 ,  9.29170181713591e-01 ) ( -7.88732464366178e-04 ,  1.02007590914343e-03 , -1.85834036342718e-03 )   2.55804133355130e-03 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -1.32790918552119e-03
-          36   ( -3.12169888759603e-01 ,  1.96525353868791e-01 ,  9.29477135726621e-01 ) ( -7.89873784853888e-04 ,  1.02116285463551e-03 , -1.85895427145324e-03 )   2.56119257752050e-03 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -1.32790918552119e-03
-          37   ( -3.11454223752153e-01 ,  1.96111202307429e-01 ,  9.29804636919218e-01 ) ( -7.91305114868789e-04 ,  1.02199115775824e-03 , -1.85960927383844e-03 )   2.56438818134972e-03 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -1.32790918552119e-03
-          38   ( -3.10596941423876e-01 ,  1.95830264173120e-01 ,  9.30150551046453e-01 ) ( -7.93019679525344e-04 ,  1.02255303402686e-03 , -1.86030110209291e-03 )   2.56760755498004e-03 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -1.32790918552119e-03
-          39   ( -3.09603763986273e-01 ,  1.95682751690521e-01 ,  9.30512638289431e-01 ) ( -7.95006034400549e-04 ,  1.02284805899205e-03 , -1.86102527657886e-03 )   2.57083391329127e-03 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -1.32790918552119e-03
-          40   ( -3.08482822701290e-01 ,  1.95664885198602e-01 ,  9.30888608158067e-01 ) ( -7.97247916970515e-04 ,  1.02288379197589e-03 , -1.86177721631613e-03 )   2.57405494809733e-03 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -1.32790918552119e-03
+          20   ( -3.10902467679847e-01 ,  2.11905252356288e-01 ,  9.26518116182517e-01 ) ( -3.62893305629181e-03 ,  3.62893305629181e-03 ,  0.00000000000000e+00 )   2.84235157233888e-03 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -6.04286529695808e-02
+          21   ( -3.10817958631752e-01 ,  2.11096261193422e-01 ,  9.26731118017599e-01 ) ( -3.63002157106141e-03 ,  3.63002157106141e-03 ,  0.00000000000000e+00 )   2.84559451102511e-03 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -6.04286529695808e-02
+          22   ( -3.10894061278729e-01 ,  2.10200781201285e-01 ,  9.26909118654028e-01 ) ( -3.63102048435833e-03 ,  3.63102048435833e-03 ,  0.00000000000000e+00 )   2.84856927766063e-03 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -6.04286529695808e-02
+          23   ( -3.11102633537095e-01 ,  2.09225982420665e-01 ,  9.27059674285529e-01 ) ( -3.63195520689569e-03 ,  3.63195520689569e-03 ,  0.00000000000000e+00 )   2.85135181992577e-03 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -6.04286529695808e-02
+          24   ( -3.11411293476549e-01 ,  2.08182299919311e-01 ,  9.27190992350319e-01 ) ( -3.63285241463941e-03 ,  3.63285241463941e-03 ,  0.00000000000000e+00 )   2.85402171864755e-03 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -6.04286529695808e-02
+          25   ( -3.11785400983129e-01 ,  2.07083522965549e-01 ,  9.27311316791705e-01 ) ( -3.63373751356905e-03 ,  3.63373751356905e-03 ,  0.00000000000000e+00 )   2.85665465646892e-03 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -6.04286529695808e-02
+          26   ( -3.12189942791681e-01 ,  2.05946373647745e-01 ,  9.27428450502286e-01 ) ( -3.63463284208611e-03 ,  3.63463284208611e-03 ,  0.00000000000000e+00 )   2.85931708778741e-03 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -6.04286529695808e-02
+          27   ( -3.12591166041446e-01 ,  2.04789664724126e-01 ,  9.27549435952084e-01 ) ( -3.63555669333809e-03 ,  3.63555669333809e-03 ,  0.00000000000000e+00 )   2.86206334977150e-03 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -6.04286529695808e-02
+          28   ( -3.12957863455182e-01 ,  2.03633240219343e-01 ,  9.27680375549326e-01 ) ( -3.63652302873947e-03 ,  3.63652302873947e-03 ,  0.00000000000000e+00 )   2.86493482891272e-03 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -6.04286529695808e-02
+          29   ( -3.13262281841804e-01 ,  2.02496935357561e-01 ,  9.27826349025539e-01 ) ( -3.63754162872723e-03 ,  3.63754162872723e-03 ,  0.00000000000000e+00 )   2.86796042686853e-03 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -6.04286529695808e-02
+          30   ( -3.13480666960014e-01 ,  2.01399761628469e-01 ,  9.27991383288821e-01 ) ( -3.63861841313708e-03 ,  3.63861841313708e-03 ,  0.00000000000000e+00 )   2.87115753009954e-03 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -6.04286529695808e-02
+          31   ( -3.13593492856744e-01 ,  2.00359421864171e-01 ,  9.28178443677810e-01 ) ( -3.63975574358167e-03 ,  3.63975574358167e-03 ,  0.00000000000000e+00 )   2.87453292651446e-03 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -6.04286529695808e-02
+          32   ( -3.13585430832281e-01 ,  1.99392137833318e-01 ,  9.28389440342786e-01 ) ( -3.64095266121656e-03 ,  3.64095266121656e-03 ,  0.00000000000000e+00 )   2.87808353154779e-03 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -6.04286529695808e-02
+          33   ( -3.13445129592896e-01 ,  1.98512650928049e-01 ,  9.28625262501517e-01 ) ( -3.64220514295114e-03 ,  3.64220514295114e-03 ,  0.00000000000000e+00 )   2.88179717045077e-03 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -6.04286529695808e-02
+          34   ( -3.13164873216125e-01 ,  1.97734217249316e-01 ,  9.28885860325330e-01 ) ( -3.64350651430441e-03 ,  3.64350651430441e-03 ,  0.00000000000000e+00 )   2.88565382559024e-03 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -6.04286529695808e-02
+          35   ( -3.12740198724866e-01 ,  1.97068450985727e-01 ,  9.29170379277997e-01 ) ( -3.64484809952394e-03 ,  3.64484809952394e-03 ,  0.00000000000000e+00 )   2.88962758493424e-03 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -6.04286529695808e-02
+          36   ( -3.12169523022357e-01 ,  1.96524955799063e-01 ,  9.29477342727713e-01 ) ( -3.64622012413799e-03 ,  3.64622012413799e-03 ,  0.00000000000000e+00 )   2.89368933280031e-03 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -6.04286529695808e-02
+          37   ( -3.11453842298945e-01 ,  1.96110781277138e-01 ,  9.29804853495665e-01 ) ( -3.64761274877743e-03 ,  3.64761274877743e-03 ,  0.00000000000000e+00 )   2.89780982034335e-03 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -6.04286529695808e-02
+          38   ( -3.10596543982360e-01 ,  1.95829819645929e-01 ,  9.30150777349381e-01 ) ( -3.64901704405092e-03 ,  3.64901704405092e-03 ,  0.00000000000000e+00 )   2.90196255094194e-03 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -6.04286529695808e-02
+          39   ( -3.09603350267693e-01 ,  1.95682283108234e-01 ,  9.30512874484050e-01 ) ( -3.65042570939352e-03 ,  3.65042570939352e-03 ,  0.00000000000000e+00 )   2.90612589840312e-03 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -6.04286529695808e-02
+          40   ( -3.08482392399995e-01 ,  1.95664391976848e-01 ,  9.30888854424365e-01 ) ( -3.65183337418098e-03 ,  3.65183337418098e-03 ,  0.00000000000000e+00 )   2.91028398350180e-03 ( -7.07106781186548e-01 ,  7.07106781186548e-01 ,  0.00000000000000e+00 ) -6.04286529695808e-02
diff --git a/namd/tests/library/000_distancedir_harmonic-ddir-moving/namd-version.txt b/namd/tests/library/000_distancedir_harmonic-ddir-moving/namd-version.txt
index 617210efd..1b9427efe 100644
--- a/namd/tests/library/000_distancedir_harmonic-ddir-moving/namd-version.txt
+++ b/namd/tests/library/000_distancedir_harmonic-ddir-moving/namd-version.txt
@@ -1,3 +1,3 @@
-Info: NAMD 2.14 for Linux-x86_64-multicore
-colvars: Initializing the collective variables module, version "2020-07-07".
-colvars: Using NAMD interface, version "2020-05-04".
+Info: NAMD 3.1alpha2 for Linux-x86_64-multicore
+colvars: Initializing the collective variables module, version 2024-10-05.
+colvars: Using NAMD interface, version "2024-10-05".
diff --git a/namd/tests/library/000_orientation-fitgroup_harmonic-ori-fixed-fit-forces/AutoDiff/test.colvars.out b/namd/tests/library/000_orientation-fitgroup_harmonic-ori-fixed-fit-forces/AutoDiff/test.colvars.out
new file mode 100644
index 000000000..9b22d5849
--- /dev/null
+++ b/namd/tests/library/000_orientation-fitgroup_harmonic-ori-fixed-fit-forces/AutoDiff/test.colvars.out
@@ -0,0 +1,7074 @@
+colvars: ----------------------------------------------------------------------
+colvars: Please cite Fiorin et al, Mol Phys 2013:
+colvars:   https://doi.org/10.1080/00268976.2013.813594
+colvars: as well as all other papers listed below for individual features used.
+colvars: This version was built with the C++11 standard or higher.
+colvars: Summary of compile-time features available in this build:
+colvars:   - SMP parallelism: enabled (num. threads = 4)
+colvars:   - Lepton custom functions: available
+colvars:   - Tcl interpreter: available
+colvars: Called colvarcript::init_commands()
+colvars: Defined command "cv_addenergy", with help string:
+colvars: Add an energy to the MD engine (no effect in VMD)
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: E : float - Amount of energy to add
+colvars: Defined command "cv_bias", with help string:
+colvars: Prefix for bias-specific commands
+colvars: Defined command "cv_colvar", with help string:
+colvars: Prefix for colvar-specific commands
+colvars: Defined command "cv_config", with help string:
+colvars: Read configuration from the given string
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: conf : string - Configuration string
+colvars: Defined command "cv_configfile", with help string:
+colvars: Read configuration from a file
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: conf_file : string - Path to configuration file
+colvars: Defined command "cv_delete", with help string:
+colvars: Delete this Colvars module instance (VMD only)
+colvars: Defined command "cv_featurereport", with help string:
+colvars: Return a summary of Colvars features used so far and their citations
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: report : string - Feature report and citations
+colvars: 
+colvars: Defined command "cv_frame", with help string:
+colvars: Get or set current frame number (VMD only)
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: frame : integer - Frame number (optional)
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: frame : integer - Frame number
+colvars: 
+colvars: Defined command "cv_getatomappliedforces", with help string:
+colvars: Get the list of forces applied by Colvars to atoms
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: forces : array of arrays of floats - Atomic forces
+colvars: 
+colvars: Defined command "cv_getatomappliedforcesmax", with help string:
+colvars: Get the maximum norm of forces applied by Colvars to atoms
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: force : float - Maximum atomic force
+colvars: 
+colvars: Defined command "cv_getatomappliedforcesmaxid", with help string:
+colvars: Get the atom ID with the largest applied force
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: id : int - ID of the atom with the maximum atomic force
+colvars: 
+colvars: Defined command "cv_getatomappliedforcesrms", with help string:
+colvars: Get the root-mean-square norm of forces applied by Colvars to atoms
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: force : float - RMS atomic force
+colvars: 
+colvars: Defined command "cv_resetatomappliedforces", with help string:
+colvars: Reset forces applied by Colvars to atoms
+colvars: Defined command "cv_getatomids", with help string:
+colvars: Get the list of indices of atoms used in Colvars
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: indices : array of ints - Atom indices
+colvars: 
+colvars: Defined command "cv_getatomcharges", with help string:
+colvars: Get the list of charges of atoms used in Colvars
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: charges : array of floats - Atomic charges
+colvars: 
+colvars: Defined command "cv_getatommasses", with help string:
+colvars: Get the list of masses of atoms used in Colvars
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: masses : array of floats - Atomic masses
+colvars: 
+colvars: Defined command "cv_getatompositions", with help string:
+colvars: Get the list of cached positions of atoms used in Colvars
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: positions : array of arrays of floats - Atomic positions
+colvars: 
+colvars: Defined command "cv_getatomtotalforces", with help string:
+colvars: Get the list of cached total forces of atoms used in Colvars
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: forces : array of arrays of floats - Atomic total foces
+colvars: 
+colvars: Defined command "cv_getconfig", with help string:
+colvars: Get the module's configuration string read so far
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: conf : string - Current configuration string
+colvars: 
+colvars: Defined command "cv_getenergy", with help string:
+colvars: Get the current Colvars energy
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: E : float - Amount of energy (internal units)
+colvars: 
+colvars: Defined command "cv_getnumactiveatomgroups", with help string:
+colvars: Get the number of atom groups that currently have positive ref counts
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: count : integer - Total number of atom groups
+colvars: 
+colvars: Defined command "cv_getnumactiveatoms", with help string:
+colvars: Get the number of atoms that currently have positive ref counts
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: count : integer - Total number of atoms
+colvars: 
+colvars: Defined command "cv_getnumatoms", with help string:
+colvars: Get the number of requested atoms, including those not in use now
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: count : integer - Total number of atoms
+colvars: 
+colvars: Defined command "cv_getstepabsolute", with help string:
+colvars: Get the current step number of the simulation (including restarts)
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: step : int - Absolute step number
+colvars: 
+colvars: Defined command "cv_getsteprelative", with help string:
+colvars: Get the current step number from the start of this job
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: step : int - Relative step number
+colvars: 
+colvars: Defined command "cv_help", with help string:
+colvars: Get the help string of the Colvars scripting interface
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: command : string - Get the help string of this specific command (optional)
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: help : string - Help string
+colvars: 
+colvars: Defined command "cv_languageversion", with help string:
+colvars: Get the C++ language version number
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: version : string - C++ language version
+colvars: 
+colvars: Defined command "cv_list", with help string:
+colvars: Return a list of all variables or biases
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: param : string - "colvars" or "biases"; default is "colvars" (optional)
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: list : sequence of strings - List of elements
+colvars: 
+colvars: Defined command "cv_listcommands", with help string:
+colvars: Get the list of script functions, prefixed with "cv_", "colvar_" or "bias_"
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: list : sequence of strings - List of commands
+colvars: 
+colvars: Defined command "cv_listindexfiles", with help string:
+colvars: Get a list of the index files loaded in this session
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: list : sequence of strings - List of index file names
+colvars: 
+colvars: Defined command "cv_listinputfiles", with help string:
+colvars: Get a list of all input/configuration files loaded in this session
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: list : sequence of strings - List of file names
+colvars: 
+colvars: Defined command "cv_load", with help string:
+colvars: Load data from a state file into all matching colvars and biases
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: prefix : string - Path to existing state file or input prefix
+colvars: Defined command "cv_loadfromstring", with help string:
+colvars: Load state data from a string into all matching colvars and biases
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: buffer : string - String buffer containing the state information
+colvars: Defined command "cv_molid", with help string:
+colvars: Get or set the molecule ID on which Colvars is defined (VMD only)
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: molid : integer - New molecule ID; -1 means undefined (optional)
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: molid : integer - Current molecule ID
+colvars: 
+colvars: Defined command "cv_printframe", with help string:
+colvars: Return the values that would be written to colvars.traj
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: values : string - The values
+colvars: 
+colvars: Defined command "cv_printframelabels", with help string:
+colvars: Return the labels that would be written to colvars.traj
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: Labels : string - The labels
+colvars: 
+colvars: Defined command "cv_reset", with help string:
+colvars: Delete all internal configuration
+colvars: Defined command "cv_resetindexgroups", with help string:
+colvars: Clear the index groups loaded so far, allowing to replace them
+colvars: Defined command "cv_save", with help string:
+colvars: Change the prefix of all output files and save them
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: prefix : string - Output prefix with trailing ".colvars.state" gets removed)
+colvars: Defined command "cv_savetostring", with help string:
+colvars: Write the Colvars state to a string and return it
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: state : string - The saved state
+colvars: 
+colvars: Defined command "cv_targettemperature", with help string:
+colvars: Get/set target temperature, overriding internally what the MD engine reports
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: T : float - New target temperature in K (internal use) (optional)
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: T : float - Current target temperature in K
+colvars: 
+colvars: Defined command "cv_timestep", with help string:
+colvars: Get/set integration timestep, overriding internally what the MD engine reports
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: dt : float - New integration timestep in MD engine units (optional)
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: dt : float - Current integration timestep in MD engine units
+colvars: 
+colvars: Defined command "cv_units", with help string:
+colvars: Get or set the current Colvars unit system
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: units : string - The new unit system (optional)
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: units : string - The current unit system
+colvars: 
+colvars: Defined command "cv_update", with help string:
+colvars: Recalculate colvars and biases
+colvars: Defined command "cv_version", with help string:
+colvars: Get the Colvars Module version string
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: version : string - Colvars version
+colvars: 
+colvars: Defined command "colvar_addforce", with help string:
+colvars: Apply the given force onto this colvar (no effects outside run)
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: force : float or array - Applied force; must match colvar dimensionality
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: force : float or array - Applied force; matches colvar dimensionality
+colvars: 
+colvars: Defined command "colvar_communicateforces", with help string:
+colvars: Communicate bias forces from this colvar to atoms
+colvars: Defined command "colvar_cvcflags", with help string:
+colvars: Enable or disable individual components by setting their active flags
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: flags : integer array - Zero/nonzero value disables/enables the CVC
+colvars: Defined command "colvar_delete", with help string:
+colvars: Delete this colvar, along with all biases that depend on it
+colvars: Defined command "colvar_get", with help string:
+colvars: Get the value of the given feature for this colvar
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: feature : string - Name of the feature
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: state : 1/0 - State of the given feature
+colvars: 
+colvars: Defined command "colvar_getappliedforce", with help string:
+colvars: Return the total of the forces applied to this colvar
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: force : float - Applied force; matches the colvar dimensionality
+colvars: 
+colvars: Defined command "colvar_resetbiasforce", with help string:
+colvars: Return the total of the forces applied to this colvar
+colvars: Defined command "colvar_getatomgroups", with help string:
+colvars: Return the atom indices used by this colvar as a list of lists
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: groups : array of arrays of ints - Atom indices
+colvars: 
+colvars: Defined command "colvar_getatomids", with help string:
+colvars: Return the list of atom indices used by this colvar
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: indices : array of ints - Atom indices
+colvars: 
+colvars: Defined command "colvar_getconfig", with help string:
+colvars: Return the configuration string of this colvar
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: conf : string - Current configuration string
+colvars: 
+colvars: Defined command "colvar_getgradients", with help string:
+colvars: Return the atomic gradients of this colvar
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: gradients : array of arrays of floats - Atomic gradients
+colvars: 
+colvars: Defined command "colvar_gettotalforce", with help string:
+colvars: Return the sum of internal and external forces to this colvar
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: force : float - Total force; matches the colvar dimensionality
+colvars: 
+colvars: Defined command "colvar_getvolmapids", with help string:
+colvars: Return the list of volumetric map indices used by this colvar
+colvars: Defined command "colvar_help", with help string:
+colvars: Get a help summary or the help string of one colvar subcommand
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: command : string - Get the help string of this specific command (optional)
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: help : string - Help string
+colvars: 
+colvars: Defined command "colvar_modifycvcs", with help string:
+colvars: Modify configuration of individual components by passing string arguments
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: confs : sequence of strings - New configurations; empty strings are skipped
+colvars: Defined command "colvar_run_ave", with help string:
+colvars: Get the current running average of the value of this colvar
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: value : float or array - Averaged value; matches the colvar dimensionality
+colvars: 
+colvars: Defined command "colvar_set", with help string:
+colvars: Set the given feature of this colvar to a new value
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: feature : string - Name of the feature
+colvars: value : string - String representation of the new feature value
+colvars: Defined command "colvar_state", with help string:
+colvars: Print a string representation of the feature state of this colvar
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: state : string - The feature state
+colvars: 
+colvars: Defined command "colvar_type", with help string:
+colvars: Get the type description of this colvar
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: type : string - Type description
+colvars: 
+colvars: Defined command "colvar_update", with help string:
+colvars: Recompute this colvar and return its up-to-date value
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: value : float or array - Current value; matches the colvar dimensionality
+colvars: 
+colvars: Defined command "colvar_value", with help string:
+colvars: Get the current value of this colvar
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: value : float or array - Current value; matches the colvar dimensionality
+colvars: 
+colvars: Defined command "colvar_width", with help string:
+colvars: Get the width of this colvar
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: width : float - Value of the width
+colvars: 
+colvars: Defined command "bias_bin", with help string:
+colvars: Get the current grid bin index (flattened if more than 1d)
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: bin : integer - Bin index
+colvars: 
+colvars: Defined command "bias_bincount", with help string:
+colvars: Get the number of samples at the given grid bin (1D ABF only for now)
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: index : integer - Grid index; defaults to current bin (optional)
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: samples : integer - Number of samples
+colvars: 
+colvars: Defined command "bias_local_sample_count", with help string:
+colvars: Get the number of samples around the current binsamples : integer - Number of samples
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: radius : integer - Sum over radius bins around current bin (optional)
+colvars: Defined command "bias_binnum", with help string:
+colvars: Get the total number of grid points of this bias (1D ABF only for now)
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: Bins : integer - Number of grid points
+colvars: 
+colvars: Defined command "bias_delete", with help string:
+colvars: Delete this bias
+colvars: Defined command "bias_energy", with help string:
+colvars: Get the current energy of this bias
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: E : float - Energy value
+colvars: 
+colvars: Defined command "bias_get", with help string:
+colvars: Get the value of the given feature for this bias
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: feature : string - Name of the feature
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: state : 1/0 - State of the given feature
+colvars: 
+colvars: Defined command "bias_getconfig", with help string:
+colvars: Return the configuration string of this bias
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: conf : string - Current configuration string
+colvars: 
+colvars: Defined command "bias_help", with help string:
+colvars: Get a help summary or the help string of one bias subcommand
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: command : string - Get the help string of this specific command (optional)
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: help : string - Help string
+colvars: 
+colvars: Defined command "bias_load", with help string:
+colvars: Load data into this bias
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: prefix : string - Read from a file with this name or prefix
+colvars: Defined command "bias_loadfromstring", with help string:
+colvars: Load state data into this bias from a string
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: buffer : string - String buffer containing the state information
+colvars: Defined command "bias_save", with help string:
+colvars: Save data from this bias into a file with the given prefix
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: prefix : string - Prefix for the state file of this bias
+colvars: Defined command "bias_savetostring", with help string:
+colvars: Save data from this bias into a string and return it
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: state : string - The bias state
+colvars: 
+colvars: Defined command "bias_set", with help string:
+colvars: Set the given feature of this bias to a new value
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: feature : string - Name of the feature
+colvars: value : string - String representation of the new feature value
+colvars: Defined command "bias_share", with help string:
+colvars: Share bias information with other replicas (multiple-walker scheme)
+colvars: Defined command "bias_state", with help string:
+colvars: Print a string representation of the feature state of this bias
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: state : string - String representation of the bias features
+colvars: 
+colvars: Defined command "bias_type", with help string:
+colvars: Print the type of this bias object
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: type : string - Type of this bias object (e.g. metadynamics)
+colvars: 
+colvars: Defined command "bias_update", with help string:
+colvars: Recompute this bias and return its up-to-date energy
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: E : float - Energy value
+colvars: 
+colvars: Redefining the Tcl "cv" command to the new script interface.
+colvars: The restart output state file will be "test.tmp.colvars.state".
+colvars: The final output state file will be "test.colvars.state".
+colvars: Called script run with 3 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "configfile"
+colvars: configfile
+colvars: Using simple-cast script::obj_to_str(): result = "test.in"
+colvars: test.in
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "configfile"
+colvars: Executing script function "cv_configfile"
+colvars: Using simple-cast script::obj_to_str(): result = "test.in"
+colvars: ----------------------------------------------------------------------
+colvars: Reading new configuration from file "test.in":
+colvars: Looking for the keyword "logLevel" and its value.
+colvars: Keyword "logLevel" not found.
+colvars: Looking for the keyword "units" and its value.
+colvars: Keyword "units" not found.
+colvars: # units = "" [default]
+colvars: Looking for the keyword "indexFile" and its value.
+colvars: Keyword value = "index.ndx".
+colvars: # indexFile = "index.ndx"
+colvars: The following index groups are currently defined:
+colvars:   Protein (104 atoms)
+colvars:   Protein_noH (51 atoms)
+colvars:   Protein_Backbone (40 atoms)
+colvars:   Protein_C-alpha (10 atoms)
+colvars:   RMSD_atoms (10 atoms)
+colvars:   Protein_C-alpha_1_2 (2 atoms)
+colvars:   Protein_C-alpha_9_10 (2 atoms)
+colvars:   Protein_C-alpha_1 (1 atoms)
+colvars:   group1 (4 atoms)
+colvars:   Protein_C-alpha_2 (1 atoms)
+colvars:   group2 (4 atoms)
+colvars:   Protein_C-alpha_3 (1 atoms)
+colvars:   group3 (4 atoms)
+colvars:   Protein_C-alpha_4 (1 atoms)
+colvars:   group4 (4 atoms)
+colvars:   Protein_C-alpha_5 (1 atoms)
+colvars:   group5 (4 atoms)
+colvars:   Protein_C-alpha_6 (1 atoms)
+colvars:   group6 (4 atoms)
+colvars:   Protein_C-alpha_7 (1 atoms)
+colvars:   group7 (4 atoms)
+colvars:   Protein_C-alpha_8 (1 atoms)
+colvars:   group8 (4 atoms)
+colvars:   Protein_C-alpha_9 (1 atoms)
+colvars:   group9 (4 atoms)
+colvars:   Protein_C-alpha_10 (1 atoms)
+colvars:   group10 (4 atoms)
+colvars:   heavy_atoms (51 atoms)
+colvars: Looking for the keyword "indexFile" and its value.
+colvars: Keyword "indexFile" not found.
+colvars: Looking for the keyword "smp" and its value.
+colvars: Keyword "smp" not found.
+colvars: # smp = on [default]
+colvars: Looking for the keyword "analysis" and its value.
+colvars: Keyword "analysis" not found.
+colvars: Looking for the keyword "debugGradientsStepSize" and its value.
+colvars: Keyword "debugGradientsStepSize" not found.
+colvars: Looking for the keyword "monitorEigenvalueCrossing" and its value.
+colvars: Keyword "monitorEigenvalueCrossing" not found.
+colvars: Looking for the keyword "eigenvalueCrossingThreshold" and its value.
+colvars: Keyword "eigenvalueCrossingThreshold" not found.
+colvars: Looking for the keyword "colvarsTrajFrequency" and its value.
+colvars: Keyword value = "1".
+colvars: Looking for the keyword "colvarsTrajFrequency" and its value.
+colvars: Keyword "colvarsTrajFrequency" not found.
+colvars: # colvarsTrajFrequency = 1
+colvars: Looking for the keyword "colvarsRestartFrequency" and its value.
+colvars: Keyword value = "10".
+colvars: Looking for the keyword "colvarsRestartFrequency" and its value.
+colvars: Keyword "colvarsRestartFrequency" not found.
+colvars: # colvarsRestartFrequency = 10
+colvars: Looking for the keyword "scriptedColvarForces" and its value.
+colvars: Keyword "scriptedColvarForces" not found.
+colvars: # scriptedColvarForces = off [default]
+colvars: Looking for the keyword "scriptingAfterBiases" and its value.
+colvars: Keyword "scriptingAfterBiases" not found.
+colvars: # scriptingAfterBiases = off [default]
+colvars: Looking for the keyword "sourceTclFile" and its value.
+colvars: Keyword "sourceTclFile" not found.
+colvars: # sourceTclFile = "" [default]
+colvars: Initializing the collective variables.
+colvars: Looking for the keyword "colvar" and its value.
+colvars: Keyword value = "
+colvars:     name one
+colvars:     outputAppliedForce on
+colvars:     width 0.5
+colvars:     orientation {
+colvars:         atoms {
+colvars:             indexGroup RMSD_atoms
+colvars:             centerToReference yes
+colvars:             rotateToReference yes
+colvars:             fittingGroup {
+colvars:                 indexGroup heavy_atoms
+colvars:             }
+colvars:             refPositionsFile heavy_atoms_refpos.xyz
+colvars:         }
+colvars:         refPositionsFile rmsd_atoms_refpos.xyz
+colvars:     }
+colvars: ".
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new collective variable.
+colvars:   Looking for the keyword "name" and its value.
+colvars:   Keyword value = "one".
+colvars:   Looking for the keyword "name" and its value.
+colvars:   Keyword "name" not found.
+colvars:   # name = "one"
+colvars:   Looking for the keyword "alchFLambda" and its value.
+colvars:   Keyword "alchFLambda" not found.
+colvars:   Looking for the keyword "alchLambda" and its value.
+colvars:   Keyword "alchLambda" not found.
+colvars:   Looking for the keyword "alpha" and its value.
+colvars:   Keyword "alpha" not found.
+colvars:   Looking for the keyword "angle" and its value.
+colvars:   Keyword "angle" not found.
+colvars:   Looking for the keyword "aspath" and its value.
+colvars:   Keyword "aspath" not found.
+colvars:   Looking for the keyword "aspathCV" and its value.
+colvars:   Keyword "aspathCV" not found.
+colvars:   Looking for the keyword "azpath" and its value.
+colvars:   Keyword "azpath" not found.
+colvars:   Looking for the keyword "azpathCV" and its value.
+colvars:   Keyword "azpathCV" not found.
+colvars:   Looking for the keyword "cartesian" and its value.
+colvars:   Keyword "cartesian" not found.
+colvars:   Looking for the keyword "coordNum" and its value.
+colvars:   Keyword "coordNum" not found.
+colvars:   Looking for the keyword "customColvar" and its value.
+colvars:   Keyword "customColvar" not found.
+colvars:   Looking for the keyword "dihedral" and its value.
+colvars:   Keyword "dihedral" not found.
+colvars:   Looking for the keyword "dihedralPC" and its value.
+colvars:   Keyword "dihedralPC" not found.
+colvars:   Looking for the keyword "dipoleAngle" and its value.
+colvars:   Keyword "dipoleAngle" not found.
+colvars:   Looking for the keyword "dipoleMagnitude" and its value.
+colvars:   Keyword "dipoleMagnitude" not found.
+colvars:   Looking for the keyword "distance" and its value.
+colvars:   Keyword "distance" not found.
+colvars:   Looking for the keyword "distanceDir" and its value.
+colvars:   Keyword "distanceDir" not found.
+colvars:   Looking for the keyword "distanceInv" and its value.
+colvars:   Keyword "distanceInv" not found.
+colvars:   Looking for the keyword "distancePairs" and its value.
+colvars:   Keyword "distancePairs" not found.
+colvars:   Looking for the keyword "distanceVec" and its value.
+colvars:   Keyword "distanceVec" not found.
+colvars:   Looking for the keyword "distanceXY" and its value.
+colvars:   Keyword "distanceXY" not found.
+colvars:   Looking for the keyword "distanceZ" and its value.
+colvars:   Keyword "distanceZ" not found.
+colvars:   Looking for the keyword "eigenvector" and its value.
+colvars:   Keyword "eigenvector" not found.
+colvars:   Looking for the keyword "eulerPhi" and its value.
+colvars:   Keyword "eulerPhi" not found.
+colvars:   Looking for the keyword "eulerPsi" and its value.
+colvars:   Keyword "eulerPsi" not found.
+colvars:   Looking for the keyword "eulerTheta" and its value.
+colvars:   Keyword "eulerTheta" not found.
+colvars:   Looking for the keyword "groupCoord" and its value.
+colvars:   Keyword "groupCoord" not found.
+colvars:   Looking for the keyword "gspath" and its value.
+colvars:   Keyword "gspath" not found.
+colvars:   Looking for the keyword "gspathCV" and its value.
+colvars:   Keyword "gspathCV" not found.
+colvars:   Looking for the keyword "gyration" and its value.
+colvars:   Keyword "gyration" not found.
+colvars:   Looking for the keyword "gzpath" and its value.
+colvars:   Keyword "gzpath" not found.
+colvars:   Looking for the keyword "gzpathCV" and its value.
+colvars:   Keyword "gzpathCV" not found.
+colvars:   Looking for the keyword "hBond" and its value.
+colvars:   Keyword "hBond" not found.
+colvars:   Looking for the keyword "inertia" and its value.
+colvars:   Keyword "inertia" not found.
+colvars:   Looking for the keyword "inertiaZ" and its value.
+colvars:   Keyword "inertiaZ" not found.
+colvars:   Looking for the keyword "linearCombination" and its value.
+colvars:   Keyword "linearCombination" not found.
+colvars:   Looking for the keyword "mapTotal" and its value.
+colvars:   Keyword "mapTotal" not found.
+colvars:   Looking for the keyword "neuralNetwork" and its value.
+colvars:   Keyword "neuralNetwork" not found.
+colvars:   Looking for the keyword "orientation" and its value.
+colvars:   Keyword value = "
+colvars:         atoms {
+colvars:             indexGroup RMSD_atoms
+colvars:             centerToReference yes
+colvars:             rotateToReference yes
+colvars:             fittingGroup {
+colvars:                 indexGroup heavy_atoms
+colvars:             }
+colvars:             refPositionsFile heavy_atoms_refpos.xyz
+colvars:         }
+colvars:         refPositionsFile rmsd_atoms_refpos.xyz
+colvars: ".
+colvars:   Initializing a new "orientation" component, with configuration:
+colvars: 
+colvars:         atoms {
+colvars:             indexGroup RMSD_atoms
+colvars:             centerToReference yes
+colvars:             rotateToReference yes
+colvars:             fittingGroup {
+colvars:                 indexGroup heavy_atoms
+colvars:             }
+colvars:             refPositionsFile heavy_atoms_refpos.xyz
+colvars:         }
+colvars:         refPositionsFile rmsd_atoms_refpos.xyz
+colvars:   DEPS: uninitialized colvar component enabling "active"
+colvars:   DEPS: feature "active" in uninitialized colvar component enabled, ref_count = 1.
+colvars:   DEPS: uninitialized colvar component enabling "explicit_gradient"
+colvars:   explicit_gradient requires exclude scalable_calculation
+colvars:   explicit_gradient requires exclude scalable_calculation_of_centers_of_mass
+colvars:   DEPS: feature "explicit_gradient" in uninitialized colvar component enabled, ref_count = 1.
+colvars:   DEPS: uninitialized colvar component enabling "use_minimum-image_with_PBCs"
+colvars:   DEPS: feature "use_minimum-image_with_PBCs" in uninitialized colvar component enabled, ref_count = 1.
+colvars:   DEPS: disabling feature "explicit_gradient" in unnamed cvc of type "orientation"
+colvars:     Initializing cvc base object.
+colvars:     Looking for the keyword "name" and its value.
+colvars:     Keyword "name" not found.
+colvars:     # name = "" [default]
+colvars:     Looking for the keyword "componentCoeff" and its value.
+colvars:     Keyword "componentCoeff" not found.
+colvars:     # componentCoeff = 1 [default]
+colvars:     Looking for the keyword "componentExp" and its value.
+colvars:     Keyword "componentExp" not found.
+colvars:     # componentExp = 1 [default]
+colvars:     Looking for the keyword "period" and its value.
+colvars:     Keyword "period" not found.
+colvars:     # period = 0 [default]
+colvars:     Looking for the keyword "wrapAround" and its value.
+colvars:     Keyword "wrapAround" not found.
+colvars:     # wrapAround = 0 [default]
+colvars:     Looking for the keyword "debugGradients" and its value.
+colvars:     Keyword "debugGradients" not found.
+colvars:     DEPS: disabling feature "debug_gradient" in unnamed cvc of type "orientation"
+colvars:     Looking for the keyword "forceNoPBC" and its value.
+colvars:     Keyword "forceNoPBC" not found.
+colvars:     # forceNoPBC = off [default]
+colvars:     DEPS: unnamed cvc of type "orientation" enabling "use_minimum-image_with_PBCs"
+colvars:     Looking for the keyword "scalable" and its value.
+colvars:     Keyword "scalable" not found.
+colvars:     # scalable = on [default]
+colvars:     Done initializing cvc base object.
+colvars:     Looking for the keyword "atoms" and its value.
+colvars:     Keyword value = "
+colvars:             indexGroup RMSD_atoms
+colvars:             centerToReference yes
+colvars:             rotateToReference yes
+colvars:             fittingGroup {
+colvars:                 indexGroup heavy_atoms
+colvars:             }
+colvars:             refPositionsFile heavy_atoms_refpos.xyz
+colvars: ".
+colvars:       Initializing atom group "atoms".
+colvars:       Looking for the keyword "name" and its value.
+colvars:       Keyword "name" not found.
+colvars:       # name = "" [default]
+colvars:       Looking for the keyword "centerToOrigin" and its value.
+colvars:       Keyword "centerToOrigin" not found.
+colvars:       # centerToOrigin = off [default]
+colvars:       DEPS: disabling feature "center_to_origin" in atom group atoms
+colvars:       Looking for the keyword "centerReference" and its value.
+colvars:       Keyword "centerReference" not found.
+colvars:       DEPS: disabling feature "center_to_reference" in atom group atoms
+colvars:       Looking for the keyword "centerToReference" and its value.
+colvars:       Keyword value = "yes".
+colvars:       Looking for the keyword "centerToReference" and its value.
+colvars:       Keyword "centerToReference" not found.
+colvars:       # centerToReference = on
+colvars:       DEPS: atom group atoms enabling "center_to_reference"
+colvars:       DEPS: feature "center_to_reference" in atom group atoms enabled, ref_count = 1.
+colvars:       Looking for the keyword "rotateReference" and its value.
+colvars:       Keyword "rotateReference" not found.
+colvars:       DEPS: disabling feature "rotate_to_origin" in atom group atoms
+colvars:       Looking for the keyword "rotateToReference" and its value.
+colvars:       Keyword value = "yes".
+colvars:       Looking for the keyword "rotateToReference" and its value.
+colvars:       Keyword "rotateToReference" not found.
+colvars:       # rotateToReference = on
+colvars:       DEPS: atom group atoms enabling "rotate_to_origin"
+colvars:       DEPS: feature "rotate_to_origin" in atom group atoms enabled, ref_count = 1.
+colvars:       Looking for the keyword "atomsOfGroup" and its value.
+colvars:       Keyword "atomsOfGroup" not found.
+colvars:       # atomsOfGroup = "" [default]
+colvars:       Looking for the keyword "atomNumbers" and its value.
+colvars:       Keyword "atomNumbers" not found.
+colvars:       Looking for the keyword "indexGroup" and its value.
+colvars:       Keyword value = "RMSD_atoms".
+colvars:       Looking for the keyword "indexGroup" and its value.
+colvars:       Keyword "indexGroup" not found.
+colvars:       # indexGroup = "RMSD_atoms"
+colvars:       Adding atom 4 for collective variables calculation.
+colvars:       Adding atom 14 for collective variables calculation.
+colvars:       Adding atom 24 for collective variables calculation.
+colvars:       Adding atom 34 for collective variables calculation.
+colvars:       Adding atom 44 for collective variables calculation.
+colvars:       Adding atom 54 for collective variables calculation.
+colvars:       Adding atom 64 for collective variables calculation.
+colvars:       Adding atom 74 for collective variables calculation.
+colvars:       Adding atom 84 for collective variables calculation.
+colvars:       Adding atom 99 for collective variables calculation.
+colvars:       Looking for the keyword "atomNumbersRange" and its value.
+colvars:       Keyword "atomNumbersRange" not found.
+colvars:       Looking for the keyword "psfSegID" and its value.
+colvars:       Keyword "psfSegID" not found.
+colvars:       # psfSegID =  [default]
+colvars:       Looking for the keyword "atomNameResidueRange" and its value.
+colvars:       Keyword "atomNameResidueRange" not found.
+colvars:       Looking for the keyword "atomsFile" and its value.
+colvars:       Keyword "atomsFile" not found.
+colvars:       # atomsFile = "" [default]
+colvars:       Looking for the keyword "dummyAtom" and its value.
+colvars:       Keyword "dummyAtom" not found.
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       Looking for the keyword "enableForces" and its value.
+colvars:       Keyword "enableForces" not found.
+colvars:       Looking for the keyword "refPositionsGroup" and its value.
+colvars:       Keyword "refPositionsGroup" not found.
+colvars:       Looking for the keyword "fittingGroup" and its value.
+colvars:       Keyword value = "
+colvars:                 indexGroup heavy_atoms
+colvars: ".
+colvars:       Within atom group "atoms":
+colvars:       Initializing atom group "fittingGroup".
+colvars:       Looking for the keyword "name" and its value.
+colvars:       Keyword "name" not found.
+colvars:       # name = "" [default]
+colvars:       Looking for the keyword "centerToOrigin" and its value.
+colvars:       Keyword "centerToOrigin" not found.
+colvars:       # centerToOrigin = off [default]
+colvars:       DEPS: disabling feature "center_to_origin" in atom group fittingGroup
+colvars:       Looking for the keyword "centerReference" and its value.
+colvars:       Keyword "centerReference" not found.
+colvars:       DEPS: disabling feature "center_to_reference" in atom group fittingGroup
+colvars:       Looking for the keyword "centerToReference" and its value.
+colvars:       Keyword "centerToReference" not found.
+colvars:       # centerToReference = off [default]
+colvars:       DEPS: disabling feature "center_to_reference" in atom group fittingGroup
+colvars:       Looking for the keyword "rotateReference" and its value.
+colvars:       Keyword "rotateReference" not found.
+colvars:       DEPS: disabling feature "rotate_to_origin" in atom group fittingGroup
+colvars:       Looking for the keyword "rotateToReference" and its value.
+colvars:       Keyword "rotateToReference" not found.
+colvars:       # rotateToReference = off [default]
+colvars:       DEPS: disabling feature "rotate_to_origin" in atom group fittingGroup
+colvars:       Looking for the keyword "atomsOfGroup" and its value.
+colvars:       Keyword "atomsOfGroup" not found.
+colvars:       # atomsOfGroup = "" [default]
+colvars:       Looking for the keyword "atomNumbers" and its value.
+colvars:       Keyword "atomNumbers" not found.
+colvars:       Looking for the keyword "indexGroup" and its value.
+colvars:       Keyword value = "heavy_atoms".
+colvars:       Looking for the keyword "indexGroup" and its value.
+colvars:       Keyword "indexGroup" not found.
+colvars:       # indexGroup = "heavy_atoms"
+colvars:       Adding atom 1 for collective variables calculation.
+colvars:       Adding atom 6 for collective variables calculation.
+colvars:       Adding atom 10 for collective variables calculation.
+colvars:       Adding atom 11 for collective variables calculation.
+colvars:       Adding atom 12 for collective variables calculation.
+colvars:       Adding atom 16 for collective variables calculation.
+colvars:       Adding atom 20 for collective variables calculation.
+colvars:       Adding atom 21 for collective variables calculation.
+colvars:       Adding atom 22 for collective variables calculation.
+colvars:       Adding atom 26 for collective variables calculation.
+colvars:       Adding atom 30 for collective variables calculation.
+colvars:       Adding atom 31 for collective variables calculation.
+colvars:       Adding atom 32 for collective variables calculation.
+colvars:       Adding atom 36 for collective variables calculation.
+colvars:       Adding atom 40 for collective variables calculation.
+colvars:       Adding atom 41 for collective variables calculation.
+colvars:       Adding atom 42 for collective variables calculation.
+colvars:       Adding atom 46 for collective variables calculation.
+colvars:       Adding atom 50 for collective variables calculation.
+colvars:       Adding atom 51 for collective variables calculation.
+colvars:       Adding atom 52 for collective variables calculation.
+colvars:       Adding atom 56 for collective variables calculation.
+colvars:       Adding atom 60 for collective variables calculation.
+colvars:       Adding atom 61 for collective variables calculation.
+colvars:       Adding atom 62 for collective variables calculation.
+colvars:       Adding atom 66 for collective variables calculation.
+colvars:       Adding atom 70 for collective variables calculation.
+colvars:       Adding atom 71 for collective variables calculation.
+colvars:       Adding atom 72 for collective variables calculation.
+colvars:       Adding atom 76 for collective variables calculation.
+colvars:       Adding atom 80 for collective variables calculation.
+colvars:       Adding atom 81 for collective variables calculation.
+colvars:       Adding atom 82 for collective variables calculation.
+colvars:       Adding atom 86 for collective variables calculation.
+colvars:       Adding atom 90 for collective variables calculation.
+colvars:       Adding atom 91 for collective variables calculation.
+colvars:       Adding atom 92 for collective variables calculation.
+colvars:       Adding atom 93 for collective variables calculation.
+colvars:       Adding atom 94 for collective variables calculation.
+colvars:       Adding atom 97 for collective variables calculation.
+colvars:       Adding atom 101 for collective variables calculation.
+colvars:       Looking for the keyword "atomNumbersRange" and its value.
+colvars:       Keyword "atomNumbersRange" not found.
+colvars:       Looking for the keyword "psfSegID" and its value.
+colvars:       Keyword "psfSegID" not found.
+colvars:       # psfSegID =  [default]
+colvars:       Looking for the keyword "atomNameResidueRange" and its value.
+colvars:       Keyword "atomNameResidueRange" not found.
+colvars:       Looking for the keyword "atomsFile" and its value.
+colvars:       Keyword "atomsFile" not found.
+colvars:       # atomsFile = "" [default]
+colvars:       Looking for the keyword "dummyAtom" and its value.
+colvars:       Keyword "dummyAtom" not found.
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       Looking for the keyword "enableForces" and its value.
+colvars:       Keyword "enableForces" not found.
+colvars:       Looking for the keyword "enableFitGradients" and its value.
+colvars:       Keyword "enableFitGradients" not found.
+colvars:       # enableFitGradients = on [default]
+colvars:       Looking for the keyword "printAtomIDs" and its value.
+colvars:       Keyword "printAtomIDs" not found.
+colvars:       # printAtomIDs = off [default]
+colvars:       Done initializing atom group "fittingGroup".
+colvars:       Atom group "fittingGroup" defined with 51 atoms requested: total mass = 674.397, total charge = -7.64.
+colvars:       Configuration string for "fittingGroup": "
+colvars: 
+colvars:                 indexGroup heavy_atoms
+colvars: ".
+colvars:       DEPS: atom group atoms enabling "fitting_group"
+colvars:       DEPS: feature "fitting_group" in atom group atoms enabled, ref_count = 1.
+colvars:       Looking for the keyword "refPositions" and its value.
+colvars:       Keyword "refPositions" not found.
+colvars:       # refPositions =  [default]
+colvars:       Looking for the keyword "refPositionsFile" and its value.
+colvars:       Keyword value = "heavy_atoms_refpos.xyz".
+colvars:       Looking for the keyword "refPositionsFile" and its value.
+colvars:       Keyword "refPositionsFile" not found.
+colvars:       # refPositionsFile = "heavy_atoms_refpos.xyz"
+colvars:       Looking for the keyword "refPositionsCol" and its value.
+colvars:       Keyword "refPositionsCol" not found.
+colvars:       # refPositionsCol = "" [default]
+colvars:       Warning: beginning from 2019-11-26 the XYZ file reader assumes Angstrom units.
+colvars:       Warning: atom group "atoms" will be aligned to a fixed orientation given by the reference positions provided.  If the internal structure of the group changes too much (i.e. its RMSD is comparable to its radius of gyration), the optimal rotation and its gradients may become discontinuous.  If that happens, use fittingGroup (or a different definition for it if already defined) to align the coordinates.
+colvars:       Looking for the keyword "enableFitGradients" and its value.
+colvars:       Keyword "enableFitGradients" not found.
+colvars:       # enableFitGradients = on [default]
+colvars:       DEPS: atom group atoms enabling "fit_gradients"
+colvars:       fit_gradients requires self explicit_atom_gradient
+colvars:       DEPS: atom group atoms enabling "explicit_atom_gradient"
+colvars:       DEPS: feature "explicit_atom_gradient" in atom group atoms enabled, ref_count = 1.
+colvars:       DEPS: feature "fit_gradients" in atom group atoms enabled, ref_count = 1.
+colvars:       Looking for the keyword "printAtomIDs" and its value.
+colvars:       Keyword "printAtomIDs" not found.
+colvars:       # printAtomIDs = off [default]
+colvars:       Done initializing atom group "atoms".
+colvars:       Atom group "atoms" defined with 10 atoms requested: total mass = 120.11, total charge = 0.53.
+colvars:       DEPS: unnamed cvc of type "orientation" enabling "explicit_atom_groups"
+colvars:       DEPS: feature "explicit_atom_groups" in unnamed cvc of type "orientation" enabled, ref_count = 1.
+colvars:       Configuration string for "atoms": "
+colvars: 
+colvars:             indexGroup RMSD_atoms
+colvars:             centerToReference yes
+colvars:             rotateToReference yes
+colvars:             fittingGroup {
+colvars:                 indexGroup heavy_atoms
+colvars:             }
+colvars:             refPositionsFile heavy_atoms_refpos.xyz
+colvars: ".
+colvars:     Looking for the keyword "refPositions" and its value.
+colvars:     Keyword "refPositions" not found.
+colvars:     # refPositions =  [default]
+colvars:     Looking for the keyword "refPositionsFile" and its value.
+colvars:     Keyword value = "rmsd_atoms_refpos.xyz".
+colvars:     Looking for the keyword "refPositionsFile" and its value.
+colvars:     Keyword "refPositionsFile" not found.
+colvars:     # refPositionsFile = "rmsd_atoms_refpos.xyz"
+colvars:     Looking for the keyword "refPositionsCol" and its value.
+colvars:     Keyword "refPositionsCol" not found.
+colvars:     # refPositionsCol = "" [default]
+colvars:     Centering the reference coordinates on the origin by subtracting the center of geometry at ( -0.9999 , -2 , -3 ); it is assumed that each atom is the closest periodic image to the center of geometry.
+colvars:     Looking for the keyword "closestToQuaternion" and its value.
+colvars:     Keyword "closestToQuaternion" not found.
+colvars:     # closestToQuaternion = ( 1 , 0 , 0 , 0 ) [default]
+colvars:     Configuration string for "orientation": "
+colvars: 
+colvars:         atoms {
+colvars:             indexGroup RMSD_atoms
+colvars:             centerToReference yes
+colvars:             rotateToReference yes
+colvars:             fittingGroup {
+colvars:                 indexGroup heavy_atoms
+colvars:             }
+colvars:             refPositionsFile heavy_atoms_refpos.xyz
+colvars:         }
+colvars:         refPositionsFile rmsd_atoms_refpos.xyz
+colvars: ".
+colvars:   Done initializing a "orientation" component, named "orientation0001".
+colvars:   Parsed 1 components at this time.
+colvars:   Looking for the keyword "orientation" and its value.
+colvars:   Keyword "orientation" not found.
+colvars:   Looking for the keyword "orientationAngle" and its value.
+colvars:   Keyword "orientationAngle" not found.
+colvars:   Looking for the keyword "orientationProj" and its value.
+colvars:   Keyword "orientationProj" not found.
+colvars:   Looking for the keyword "polarPhi" and its value.
+colvars:   Keyword "polarPhi" not found.
+colvars:   Looking for the keyword "polarTheta" and its value.
+colvars:   Keyword "polarTheta" not found.
+colvars:   Looking for the keyword "rmsd" and its value.
+colvars:   Keyword "rmsd" not found.
+colvars:   Looking for the keyword "selfCoordNum" and its value.
+colvars:   Keyword "selfCoordNum" not found.
+colvars:   Looking for the keyword "spinAngle" and its value.
+colvars:   Keyword "spinAngle" not found.
+colvars:   Looking for the keyword "tilt" and its value.
+colvars:   Keyword "tilt" not found.
+colvars:   All components initialized.
+colvars:   Looking for the keyword "customFunction" and its value.
+colvars:   Keyword "customFunction" not found.
+colvars:   Looking for the keyword "scriptedFunction" and its value.
+colvars:   Keyword "scriptedFunction" not found.
+colvars:   This collective variable is a 4-dimensional unit quaternion with 4 individual components.
+colvars:   DEPS: disabling feature "scalar" in colvar one
+colvars:   DEPS: colvar one enabling "linear"
+colvars:   DEPS: feature "linear" in colvar one enabled, ref_count = 1.
+colvars:   DEPS: colvar one enabling "homogeneous"
+colvars:   DEPS: feature "homogeneous" in colvar one enabled, ref_count = 1.
+colvars:   DEPS: colvar one enabling "single_component"
+colvars:   DEPS: feature "single_component" in colvar one enabled, ref_count = 1.
+colvars:   Looking for the keyword "timeStepFactor" and its value.
+colvars:   Keyword "timeStepFactor" not found.
+colvars:   # timeStepFactor = 1 [default]
+colvars:   Looking for the keyword "width" and its value.
+colvars:   Keyword value = "0.5".
+colvars:   Looking for the keyword "width" and its value.
+colvars:   Keyword "width" not found.
+colvars:   # width = 0.5
+colvars:   Looking for the keyword "hardLowerBoundary" and its value.
+colvars:   Keyword "hardLowerBoundary" not found.
+colvars:   # hardLowerBoundary = off [default]
+colvars:   DEPS: disabling feature "hard_lower_boundary" in colvar one
+colvars:   Looking for the keyword "hardUpperBoundary" and its value.
+colvars:   Keyword "hardUpperBoundary" not found.
+colvars:   # hardUpperBoundary = off [default]
+colvars:   DEPS: disabling feature "hard_upper_boundary" in colvar one
+colvars:   Looking for the keyword "expandBoundaries" and its value.
+colvars:   Keyword "expandBoundaries" not found.
+colvars:   # expandBoundaries = off [default]
+colvars:   Looking for the keyword "extendedLagrangian" and its value.
+colvars:   Keyword "extendedLagrangian" not found.
+colvars:   # extendedLagrangian = off [default]
+colvars:   DEPS: disabling feature "extended_Lagrangian" in colvar one
+colvars:   Looking for the keyword "outputValue" and its value.
+colvars:   Keyword "outputValue" not found.
+colvars:   # outputValue = on [default]
+colvars:   DEPS: colvar one enabling "output_value"
+colvars:   DEPS: feature "output_value" in colvar one enabled, ref_count = 1.
+colvars:   Looking for the keyword "outputVelocity" and its value.
+colvars:   Keyword "outputVelocity" not found.
+colvars:   # outputVelocity = off [default]
+colvars:   Looking for the keyword "outputSystemForce" and its value.
+colvars:   Keyword "outputSystemForce" not found.
+colvars:   Looking for the keyword "outputTotalForce" and its value.
+colvars:   Keyword "outputTotalForce" not found.
+colvars:   # outputTotalForce = off [default]
+colvars:   DEPS: disabling feature "output_total_force" in colvar one
+colvars:   Looking for the keyword "outputAppliedForce" and its value.
+colvars:   Keyword value = "on".
+colvars:   Looking for the keyword "outputAppliedForce" and its value.
+colvars:   Keyword "outputAppliedForce" not found.
+colvars:   # outputAppliedForce = on
+colvars:   DEPS: colvar one enabling "output_applied_force"
+colvars:   DEPS: feature "output_applied_force" in colvar one enabled, ref_count = 1.
+colvars:   Looking for the keyword "subtractAppliedForce" and its value.
+colvars:   Keyword "subtractAppliedForce" not found.
+colvars:   # subtractAppliedForce = off [default]
+colvars:   DEPS: disabling feature "subtract_applied_force_from_total_force" in colvar one
+colvars:   DEPS: colvar one enabling "active"
+colvars:   active requires alt scalar
+colvars:   DEPS: colvar one testing "scalar"
+colvars:   active requires alt linear
+colvars:   DEPS: colvar one testing "linear"
+colvars:   DEPS: colvar one enabling "linear"
+colvars:   DEPS: bumping ref_count to 1
+colvars:   DEPS: feature "active" in colvar one enabled, ref_count = 1.
+colvars:   Looking for the keyword "runAve" and its value.
+colvars:   Keyword "runAve" not found.
+colvars:   # runAve = off [default]
+colvars:   Looking for the keyword "corrFunc" and its value.
+colvars:   Keyword "corrFunc" not found.
+colvars:   # corrFunc = off [default]
+colvars:   Done initializing collective variable "one".
+colvars:   Configuration string for "colvar": "
+colvars: 
+colvars:     name one
+colvars:     outputAppliedForce on
+colvars:     width 0.5
+colvars:     orientation {
+colvars:         atoms {
+colvars:             indexGroup RMSD_atoms
+colvars:             centerToReference yes
+colvars:             rotateToReference yes
+colvars:             fittingGroup {
+colvars:                 indexGroup heavy_atoms
+colvars:             }
+colvars:             refPositionsFile heavy_atoms_refpos.xyz
+colvars:         }
+colvars:         refPositionsFile rmsd_atoms_refpos.xyz
+colvars:     }
+colvars: ".
+colvars: Looking for the keyword "colvar" and its value.
+colvars: Keyword value = "
+colvars:     name main
+colvars:     cartesian {
+colvars:         atoms {
+colvars:             indexGroup RMSD_atoms
+colvars:         }
+colvars:     }
+colvars: ".
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new collective variable.
+colvars:   Looking for the keyword "name" and its value.
+colvars:   Keyword value = "main".
+colvars:   Looking for the keyword "name" and its value.
+colvars:   Keyword "name" not found.
+colvars:   # name = "main"
+colvars:   Looking for the keyword "alchFLambda" and its value.
+colvars:   Keyword "alchFLambda" not found.
+colvars:   Looking for the keyword "alchLambda" and its value.
+colvars:   Keyword "alchLambda" not found.
+colvars:   Looking for the keyword "alpha" and its value.
+colvars:   Keyword "alpha" not found.
+colvars:   Looking for the keyword "angle" and its value.
+colvars:   Keyword "angle" not found.
+colvars:   Looking for the keyword "aspath" and its value.
+colvars:   Keyword "aspath" not found.
+colvars:   Looking for the keyword "aspathCV" and its value.
+colvars:   Keyword "aspathCV" not found.
+colvars:   Looking for the keyword "azpath" and its value.
+colvars:   Keyword "azpath" not found.
+colvars:   Looking for the keyword "azpathCV" and its value.
+colvars:   Keyword "azpathCV" not found.
+colvars:   Looking for the keyword "cartesian" and its value.
+colvars:   Keyword value = "
+colvars:         atoms {
+colvars:             indexGroup RMSD_atoms
+colvars:         }
+colvars: ".
+colvars:   Initializing a new "cartesian" component, with configuration:
+colvars: 
+colvars:         atoms {
+colvars:             indexGroup RMSD_atoms
+colvars:         }
+colvars:   DEPS: uninitialized colvar component enabling "active"
+colvars:   DEPS: feature "active" in uninitialized colvar component enabled, ref_count = 1.
+colvars:   DEPS: uninitialized colvar component enabling "explicit_gradient"
+colvars:   explicit_gradient requires exclude scalable_calculation
+colvars:   explicit_gradient requires exclude scalable_calculation_of_centers_of_mass
+colvars:   DEPS: feature "explicit_gradient" in uninitialized colvar component enabled, ref_count = 1.
+colvars:   DEPS: uninitialized colvar component enabling "use_minimum-image_with_PBCs"
+colvars:   DEPS: feature "use_minimum-image_with_PBCs" in uninitialized colvar component enabled, ref_count = 1.
+colvars:   DEPS: disabling feature "explicit_gradient" in unnamed cvc of type "cartesian"
+colvars:     Initializing cvc base object.
+colvars:     Looking for the keyword "name" and its value.
+colvars:     Keyword "name" not found.
+colvars:     # name = "" [default]
+colvars:     Looking for the keyword "componentCoeff" and its value.
+colvars:     Keyword "componentCoeff" not found.
+colvars:     # componentCoeff = 1 [default]
+colvars:     Looking for the keyword "componentExp" and its value.
+colvars:     Keyword "componentExp" not found.
+colvars:     # componentExp = 1 [default]
+colvars:     Looking for the keyword "period" and its value.
+colvars:     Keyword "period" not found.
+colvars:     # period = 0 [default]
+colvars:     Looking for the keyword "wrapAround" and its value.
+colvars:     Keyword "wrapAround" not found.
+colvars:     # wrapAround = 0 [default]
+colvars:     Looking for the keyword "debugGradients" and its value.
+colvars:     Keyword "debugGradients" not found.
+colvars:     DEPS: disabling feature "debug_gradient" in unnamed cvc of type "cartesian"
+colvars:     Looking for the keyword "forceNoPBC" and its value.
+colvars:     Keyword "forceNoPBC" not found.
+colvars:     # forceNoPBC = off [default]
+colvars:     DEPS: unnamed cvc of type "cartesian" enabling "use_minimum-image_with_PBCs"
+colvars:     Looking for the keyword "scalable" and its value.
+colvars:     Keyword "scalable" not found.
+colvars:     # scalable = on [default]
+colvars:     Done initializing cvc base object.
+colvars:     Looking for the keyword "atoms" and its value.
+colvars:     Keyword value = "
+colvars:             indexGroup RMSD_atoms
+colvars: ".
+colvars:       Initializing atom group "atoms".
+colvars:       Looking for the keyword "name" and its value.
+colvars:       Keyword "name" not found.
+colvars:       # name = "" [default]
+colvars:       Looking for the keyword "centerToOrigin" and its value.
+colvars:       Keyword "centerToOrigin" not found.
+colvars:       # centerToOrigin = off [default]
+colvars:       DEPS: disabling feature "center_to_origin" in atom group atoms
+colvars:       Looking for the keyword "centerReference" and its value.
+colvars:       Keyword "centerReference" not found.
+colvars:       DEPS: disabling feature "center_to_reference" in atom group atoms
+colvars:       Looking for the keyword "centerToReference" and its value.
+colvars:       Keyword "centerToReference" not found.
+colvars:       # centerToReference = off [default]
+colvars:       DEPS: disabling feature "center_to_reference" in atom group atoms
+colvars:       Looking for the keyword "rotateReference" and its value.
+colvars:       Keyword "rotateReference" not found.
+colvars:       DEPS: disabling feature "rotate_to_origin" in atom group atoms
+colvars:       Looking for the keyword "rotateToReference" and its value.
+colvars:       Keyword "rotateToReference" not found.
+colvars:       # rotateToReference = off [default]
+colvars:       DEPS: disabling feature "rotate_to_origin" in atom group atoms
+colvars:       Looking for the keyword "atomsOfGroup" and its value.
+colvars:       Keyword "atomsOfGroup" not found.
+colvars:       # atomsOfGroup = "" [default]
+colvars:       Looking for the keyword "atomNumbers" and its value.
+colvars:       Keyword "atomNumbers" not found.
+colvars:       Looking for the keyword "indexGroup" and its value.
+colvars:       Keyword value = "RMSD_atoms".
+colvars:       Looking for the keyword "indexGroup" and its value.
+colvars:       Keyword "indexGroup" not found.
+colvars:       # indexGroup = "RMSD_atoms"
+colvars:       Looking for the keyword "atomNumbersRange" and its value.
+colvars:       Keyword "atomNumbersRange" not found.
+colvars:       Looking for the keyword "psfSegID" and its value.
+colvars:       Keyword "psfSegID" not found.
+colvars:       # psfSegID =  [default]
+colvars:       Looking for the keyword "atomNameResidueRange" and its value.
+colvars:       Keyword "atomNameResidueRange" not found.
+colvars:       Looking for the keyword "atomsFile" and its value.
+colvars:       Keyword "atomsFile" not found.
+colvars:       # atomsFile = "" [default]
+colvars:       Looking for the keyword "dummyAtom" and its value.
+colvars:       Keyword "dummyAtom" not found.
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       Looking for the keyword "enableForces" and its value.
+colvars:       Keyword "enableForces" not found.
+colvars:       Looking for the keyword "enableFitGradients" and its value.
+colvars:       Keyword "enableFitGradients" not found.
+colvars:       # enableFitGradients = on [default]
+colvars:       Looking for the keyword "printAtomIDs" and its value.
+colvars:       Keyword "printAtomIDs" not found.
+colvars:       # printAtomIDs = off [default]
+colvars:       Done initializing atom group "atoms".
+colvars:       Atom group "atoms" defined with 10 atoms requested: total mass = 120.11, total charge = 0.53.
+colvars:       DEPS: unnamed cvc of type "cartesian" enabling "explicit_atom_groups"
+colvars:       DEPS: feature "explicit_atom_groups" in unnamed cvc of type "cartesian" enabled, ref_count = 1.
+colvars:       Configuration string for "atoms": "
+colvars: 
+colvars:             indexGroup RMSD_atoms
+colvars: ".
+colvars:     Looking for the keyword "useX" and its value.
+colvars:     Keyword "useX" not found.
+colvars:     # useX = on [default]
+colvars:     Looking for the keyword "useY" and its value.
+colvars:     Keyword "useY" not found.
+colvars:     # useY = on [default]
+colvars:     Looking for the keyword "useZ" and its value.
+colvars:     Keyword "useZ" not found.
+colvars:     # useZ = on [default]
+colvars:     Configuration string for "cartesian": "
+colvars: 
+colvars:         atoms {
+colvars:             indexGroup RMSD_atoms
+colvars:         }
+colvars: ".
+colvars:   Done initializing a "cartesian" component, named "cartesian0001".
+colvars:   Parsed 1 components at this time.
+colvars:   Looking for the keyword "cartesian" and its value.
+colvars:   Keyword "cartesian" not found.
+colvars:   Looking for the keyword "coordNum" and its value.
+colvars:   Keyword "coordNum" not found.
+colvars:   Looking for the keyword "customColvar" and its value.
+colvars:   Keyword "customColvar" not found.
+colvars:   Looking for the keyword "dihedral" and its value.
+colvars:   Keyword "dihedral" not found.
+colvars:   Looking for the keyword "dihedralPC" and its value.
+colvars:   Keyword "dihedralPC" not found.
+colvars:   Looking for the keyword "dipoleAngle" and its value.
+colvars:   Keyword "dipoleAngle" not found.
+colvars:   Looking for the keyword "dipoleMagnitude" and its value.
+colvars:   Keyword "dipoleMagnitude" not found.
+colvars:   Looking for the keyword "distance" and its value.
+colvars:   Keyword "distance" not found.
+colvars:   Looking for the keyword "distanceDir" and its value.
+colvars:   Keyword "distanceDir" not found.
+colvars:   Looking for the keyword "distanceInv" and its value.
+colvars:   Keyword "distanceInv" not found.
+colvars:   Looking for the keyword "distancePairs" and its value.
+colvars:   Keyword "distancePairs" not found.
+colvars:   Looking for the keyword "distanceVec" and its value.
+colvars:   Keyword "distanceVec" not found.
+colvars:   Looking for the keyword "distanceXY" and its value.
+colvars:   Keyword "distanceXY" not found.
+colvars:   Looking for the keyword "distanceZ" and its value.
+colvars:   Keyword "distanceZ" not found.
+colvars:   Looking for the keyword "eigenvector" and its value.
+colvars:   Keyword "eigenvector" not found.
+colvars:   Looking for the keyword "eulerPhi" and its value.
+colvars:   Keyword "eulerPhi" not found.
+colvars:   Looking for the keyword "eulerPsi" and its value.
+colvars:   Keyword "eulerPsi" not found.
+colvars:   Looking for the keyword "eulerTheta" and its value.
+colvars:   Keyword "eulerTheta" not found.
+colvars:   Looking for the keyword "groupCoord" and its value.
+colvars:   Keyword "groupCoord" not found.
+colvars:   Looking for the keyword "gspath" and its value.
+colvars:   Keyword "gspath" not found.
+colvars:   Looking for the keyword "gspathCV" and its value.
+colvars:   Keyword "gspathCV" not found.
+colvars:   Looking for the keyword "gyration" and its value.
+colvars:   Keyword "gyration" not found.
+colvars:   Looking for the keyword "gzpath" and its value.
+colvars:   Keyword "gzpath" not found.
+colvars:   Looking for the keyword "gzpathCV" and its value.
+colvars:   Keyword "gzpathCV" not found.
+colvars:   Looking for the keyword "hBond" and its value.
+colvars:   Keyword "hBond" not found.
+colvars:   Looking for the keyword "inertia" and its value.
+colvars:   Keyword "inertia" not found.
+colvars:   Looking for the keyword "inertiaZ" and its value.
+colvars:   Keyword "inertiaZ" not found.
+colvars:   Looking for the keyword "linearCombination" and its value.
+colvars:   Keyword "linearCombination" not found.
+colvars:   Looking for the keyword "mapTotal" and its value.
+colvars:   Keyword "mapTotal" not found.
+colvars:   Looking for the keyword "neuralNetwork" and its value.
+colvars:   Keyword "neuralNetwork" not found.
+colvars:   Looking for the keyword "orientation" and its value.
+colvars:   Keyword "orientation" not found.
+colvars:   Looking for the keyword "orientationAngle" and its value.
+colvars:   Keyword "orientationAngle" not found.
+colvars:   Looking for the keyword "orientationProj" and its value.
+colvars:   Keyword "orientationProj" not found.
+colvars:   Looking for the keyword "polarPhi" and its value.
+colvars:   Keyword "polarPhi" not found.
+colvars:   Looking for the keyword "polarTheta" and its value.
+colvars:   Keyword "polarTheta" not found.
+colvars:   Looking for the keyword "rmsd" and its value.
+colvars:   Keyword "rmsd" not found.
+colvars:   Looking for the keyword "selfCoordNum" and its value.
+colvars:   Keyword "selfCoordNum" not found.
+colvars:   Looking for the keyword "spinAngle" and its value.
+colvars:   Keyword "spinAngle" not found.
+colvars:   Looking for the keyword "tilt" and its value.
+colvars:   Keyword "tilt" not found.
+colvars:   All components initialized.
+colvars:   Looking for the keyword "customFunction" and its value.
+colvars:   Keyword "customFunction" not found.
+colvars:   Looking for the keyword "scriptedFunction" and its value.
+colvars:   Keyword "scriptedFunction" not found.
+colvars:   This collective variable is a n-dimensional vector with 30 individual components.
+colvars:   DEPS: disabling feature "scalar" in colvar main
+colvars:   DEPS: colvar main enabling "linear"
+colvars:   DEPS: feature "linear" in colvar main enabled, ref_count = 1.
+colvars:   DEPS: colvar main enabling "homogeneous"
+colvars:   DEPS: feature "homogeneous" in colvar main enabled, ref_count = 1.
+colvars:   DEPS: colvar main enabling "single_component"
+colvars:   DEPS: feature "single_component" in colvar main enabled, ref_count = 1.
+colvars:   Looking for the keyword "timeStepFactor" and its value.
+colvars:   Keyword "timeStepFactor" not found.
+colvars:   # timeStepFactor = 1 [default]
+colvars:   Looking for the keyword "width" and its value.
+colvars:   Keyword "width" not found.
+colvars:   # width = 1 [default]
+colvars:   Looking for the keyword "hardLowerBoundary" and its value.
+colvars:   Keyword "hardLowerBoundary" not found.
+colvars:   # hardLowerBoundary = off [default]
+colvars:   DEPS: disabling feature "hard_lower_boundary" in colvar main
+colvars:   Looking for the keyword "hardUpperBoundary" and its value.
+colvars:   Keyword "hardUpperBoundary" not found.
+colvars:   # hardUpperBoundary = off [default]
+colvars:   DEPS: disabling feature "hard_upper_boundary" in colvar main
+colvars:   Looking for the keyword "expandBoundaries" and its value.
+colvars:   Keyword "expandBoundaries" not found.
+colvars:   # expandBoundaries = off [default]
+colvars:   Looking for the keyword "extendedLagrangian" and its value.
+colvars:   Keyword "extendedLagrangian" not found.
+colvars:   # extendedLagrangian = off [default]
+colvars:   DEPS: disabling feature "extended_Lagrangian" in colvar main
+colvars:   Looking for the keyword "outputValue" and its value.
+colvars:   Keyword "outputValue" not found.
+colvars:   # outputValue = on [default]
+colvars:   DEPS: colvar main enabling "output_value"
+colvars:   DEPS: feature "output_value" in colvar main enabled, ref_count = 1.
+colvars:   Looking for the keyword "outputVelocity" and its value.
+colvars:   Keyword "outputVelocity" not found.
+colvars:   # outputVelocity = off [default]
+colvars:   Looking for the keyword "outputSystemForce" and its value.
+colvars:   Keyword "outputSystemForce" not found.
+colvars:   Looking for the keyword "outputTotalForce" and its value.
+colvars:   Keyword "outputTotalForce" not found.
+colvars:   # outputTotalForce = off [default]
+colvars:   DEPS: disabling feature "output_total_force" in colvar main
+colvars:   Looking for the keyword "outputAppliedForce" and its value.
+colvars:   Keyword "outputAppliedForce" not found.
+colvars:   # outputAppliedForce = off [default]
+colvars:   DEPS: disabling feature "output_applied_force" in colvar main
+colvars:   Looking for the keyword "subtractAppliedForce" and its value.
+colvars:   Keyword "subtractAppliedForce" not found.
+colvars:   # subtractAppliedForce = off [default]
+colvars:   DEPS: disabling feature "subtract_applied_force_from_total_force" in colvar main
+colvars:   DEPS: colvar main enabling "active"
+colvars:   active requires alt scalar
+colvars:   DEPS: colvar main testing "scalar"
+colvars:   active requires alt linear
+colvars:   DEPS: colvar main testing "linear"
+colvars:   DEPS: colvar main enabling "linear"
+colvars:   DEPS: bumping ref_count to 1
+colvars:   DEPS: feature "active" in colvar main enabled, ref_count = 1.
+colvars:   Looking for the keyword "runAve" and its value.
+colvars:   Keyword "runAve" not found.
+colvars:   # runAve = off [default]
+colvars:   Looking for the keyword "corrFunc" and its value.
+colvars:   Keyword "corrFunc" not found.
+colvars:   # corrFunc = off [default]
+colvars:   Done initializing collective variable "main".
+colvars:   Configuration string for "colvar": "
+colvars: 
+colvars:     name main
+colvars:     cartesian {
+colvars:         atoms {
+colvars:             indexGroup RMSD_atoms
+colvars:         }
+colvars:     }
+colvars: ".
+colvars: Looking for the keyword "colvar" and its value.
+colvars: Keyword value = "
+colvars:     name fitting
+colvars:     cartesian {
+colvars:         atoms {
+colvars:             indexGroup heavy_atoms
+colvars:         }
+colvars:     }
+colvars: ".
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new collective variable.
+colvars:   Looking for the keyword "name" and its value.
+colvars:   Keyword value = "fitting".
+colvars:   Looking for the keyword "name" and its value.
+colvars:   Keyword "name" not found.
+colvars:   # name = "fitting"
+colvars:   Looking for the keyword "alchFLambda" and its value.
+colvars:   Keyword "alchFLambda" not found.
+colvars:   Looking for the keyword "alchLambda" and its value.
+colvars:   Keyword "alchLambda" not found.
+colvars:   Looking for the keyword "alpha" and its value.
+colvars:   Keyword "alpha" not found.
+colvars:   Looking for the keyword "angle" and its value.
+colvars:   Keyword "angle" not found.
+colvars:   Looking for the keyword "aspath" and its value.
+colvars:   Keyword "aspath" not found.
+colvars:   Looking for the keyword "aspathCV" and its value.
+colvars:   Keyword "aspathCV" not found.
+colvars:   Looking for the keyword "azpath" and its value.
+colvars:   Keyword "azpath" not found.
+colvars:   Looking for the keyword "azpathCV" and its value.
+colvars:   Keyword "azpathCV" not found.
+colvars:   Looking for the keyword "cartesian" and its value.
+colvars:   Keyword value = "
+colvars:         atoms {
+colvars:             indexGroup heavy_atoms
+colvars:         }
+colvars: ".
+colvars:   Initializing a new "cartesian" component, with configuration:
+colvars: 
+colvars:         atoms {
+colvars:             indexGroup heavy_atoms
+colvars:         }
+colvars:   DEPS: uninitialized colvar component enabling "active"
+colvars:   DEPS: feature "active" in uninitialized colvar component enabled, ref_count = 1.
+colvars:   DEPS: uninitialized colvar component enabling "explicit_gradient"
+colvars:   explicit_gradient requires exclude scalable_calculation
+colvars:   explicit_gradient requires exclude scalable_calculation_of_centers_of_mass
+colvars:   DEPS: feature "explicit_gradient" in uninitialized colvar component enabled, ref_count = 1.
+colvars:   DEPS: uninitialized colvar component enabling "use_minimum-image_with_PBCs"
+colvars:   DEPS: feature "use_minimum-image_with_PBCs" in uninitialized colvar component enabled, ref_count = 1.
+colvars:   DEPS: disabling feature "explicit_gradient" in unnamed cvc of type "cartesian"
+colvars:     Initializing cvc base object.
+colvars:     Looking for the keyword "name" and its value.
+colvars:     Keyword "name" not found.
+colvars:     # name = "" [default]
+colvars:     Looking for the keyword "componentCoeff" and its value.
+colvars:     Keyword "componentCoeff" not found.
+colvars:     # componentCoeff = 1 [default]
+colvars:     Looking for the keyword "componentExp" and its value.
+colvars:     Keyword "componentExp" not found.
+colvars:     # componentExp = 1 [default]
+colvars:     Looking for the keyword "period" and its value.
+colvars:     Keyword "period" not found.
+colvars:     # period = 0 [default]
+colvars:     Looking for the keyword "wrapAround" and its value.
+colvars:     Keyword "wrapAround" not found.
+colvars:     # wrapAround = 0 [default]
+colvars:     Looking for the keyword "debugGradients" and its value.
+colvars:     Keyword "debugGradients" not found.
+colvars:     DEPS: disabling feature "debug_gradient" in unnamed cvc of type "cartesian"
+colvars:     Looking for the keyword "forceNoPBC" and its value.
+colvars:     Keyword "forceNoPBC" not found.
+colvars:     # forceNoPBC = off [default]
+colvars:     DEPS: unnamed cvc of type "cartesian" enabling "use_minimum-image_with_PBCs"
+colvars:     Looking for the keyword "scalable" and its value.
+colvars:     Keyword "scalable" not found.
+colvars:     # scalable = on [default]
+colvars:     Done initializing cvc base object.
+colvars:     Looking for the keyword "atoms" and its value.
+colvars:     Keyword value = "
+colvars:             indexGroup heavy_atoms
+colvars: ".
+colvars:       Initializing atom group "atoms".
+colvars:       Looking for the keyword "name" and its value.
+colvars:       Keyword "name" not found.
+colvars:       # name = "" [default]
+colvars:       Looking for the keyword "centerToOrigin" and its value.
+colvars:       Keyword "centerToOrigin" not found.
+colvars:       # centerToOrigin = off [default]
+colvars:       DEPS: disabling feature "center_to_origin" in atom group atoms
+colvars:       Looking for the keyword "centerReference" and its value.
+colvars:       Keyword "centerReference" not found.
+colvars:       DEPS: disabling feature "center_to_reference" in atom group atoms
+colvars:       Looking for the keyword "centerToReference" and its value.
+colvars:       Keyword "centerToReference" not found.
+colvars:       # centerToReference = off [default]
+colvars:       DEPS: disabling feature "center_to_reference" in atom group atoms
+colvars:       Looking for the keyword "rotateReference" and its value.
+colvars:       Keyword "rotateReference" not found.
+colvars:       DEPS: disabling feature "rotate_to_origin" in atom group atoms
+colvars:       Looking for the keyword "rotateToReference" and its value.
+colvars:       Keyword "rotateToReference" not found.
+colvars:       # rotateToReference = off [default]
+colvars:       DEPS: disabling feature "rotate_to_origin" in atom group atoms
+colvars:       Looking for the keyword "atomsOfGroup" and its value.
+colvars:       Keyword "atomsOfGroup" not found.
+colvars:       # atomsOfGroup = "" [default]
+colvars:       Looking for the keyword "atomNumbers" and its value.
+colvars:       Keyword "atomNumbers" not found.
+colvars:       Looking for the keyword "indexGroup" and its value.
+colvars:       Keyword value = "heavy_atoms".
+colvars:       Looking for the keyword "indexGroup" and its value.
+colvars:       Keyword "indexGroup" not found.
+colvars:       # indexGroup = "heavy_atoms"
+colvars:       Looking for the keyword "atomNumbersRange" and its value.
+colvars:       Keyword "atomNumbersRange" not found.
+colvars:       Looking for the keyword "psfSegID" and its value.
+colvars:       Keyword "psfSegID" not found.
+colvars:       # psfSegID =  [default]
+colvars:       Looking for the keyword "atomNameResidueRange" and its value.
+colvars:       Keyword "atomNameResidueRange" not found.
+colvars:       Looking for the keyword "atomsFile" and its value.
+colvars:       Keyword "atomsFile" not found.
+colvars:       # atomsFile = "" [default]
+colvars:       Looking for the keyword "dummyAtom" and its value.
+colvars:       Keyword "dummyAtom" not found.
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       Looking for the keyword "enableForces" and its value.
+colvars:       Keyword "enableForces" not found.
+colvars:       Looking for the keyword "enableFitGradients" and its value.
+colvars:       Keyword "enableFitGradients" not found.
+colvars:       # enableFitGradients = on [default]
+colvars:       Looking for the keyword "printAtomIDs" and its value.
+colvars:       Keyword "printAtomIDs" not found.
+colvars:       # printAtomIDs = off [default]
+colvars:       Done initializing atom group "atoms".
+colvars:       Atom group "atoms" defined with 51 atoms requested: total mass = 674.397, total charge = -7.64.
+colvars:       DEPS: unnamed cvc of type "cartesian" enabling "explicit_atom_groups"
+colvars:       DEPS: feature "explicit_atom_groups" in unnamed cvc of type "cartesian" enabled, ref_count = 1.
+colvars:       Configuration string for "atoms": "
+colvars: 
+colvars:             indexGroup heavy_atoms
+colvars: ".
+colvars:     Looking for the keyword "useX" and its value.
+colvars:     Keyword "useX" not found.
+colvars:     # useX = on [default]
+colvars:     Looking for the keyword "useY" and its value.
+colvars:     Keyword "useY" not found.
+colvars:     # useY = on [default]
+colvars:     Looking for the keyword "useZ" and its value.
+colvars:     Keyword "useZ" not found.
+colvars:     # useZ = on [default]
+colvars:     Configuration string for "cartesian": "
+colvars: 
+colvars:         atoms {
+colvars:             indexGroup heavy_atoms
+colvars:         }
+colvars: ".
+colvars:   Done initializing a "cartesian" component, named "cartesian0001".
+colvars:   Parsed 1 components at this time.
+colvars:   Looking for the keyword "cartesian" and its value.
+colvars:   Keyword "cartesian" not found.
+colvars:   Looking for the keyword "coordNum" and its value.
+colvars:   Keyword "coordNum" not found.
+colvars:   Looking for the keyword "customColvar" and its value.
+colvars:   Keyword "customColvar" not found.
+colvars:   Looking for the keyword "dihedral" and its value.
+colvars:   Keyword "dihedral" not found.
+colvars:   Looking for the keyword "dihedralPC" and its value.
+colvars:   Keyword "dihedralPC" not found.
+colvars:   Looking for the keyword "dipoleAngle" and its value.
+colvars:   Keyword "dipoleAngle" not found.
+colvars:   Looking for the keyword "dipoleMagnitude" and its value.
+colvars:   Keyword "dipoleMagnitude" not found.
+colvars:   Looking for the keyword "distance" and its value.
+colvars:   Keyword "distance" not found.
+colvars:   Looking for the keyword "distanceDir" and its value.
+colvars:   Keyword "distanceDir" not found.
+colvars:   Looking for the keyword "distanceInv" and its value.
+colvars:   Keyword "distanceInv" not found.
+colvars:   Looking for the keyword "distancePairs" and its value.
+colvars:   Keyword "distancePairs" not found.
+colvars:   Looking for the keyword "distanceVec" and its value.
+colvars:   Keyword "distanceVec" not found.
+colvars:   Looking for the keyword "distanceXY" and its value.
+colvars:   Keyword "distanceXY" not found.
+colvars:   Looking for the keyword "distanceZ" and its value.
+colvars:   Keyword "distanceZ" not found.
+colvars:   Looking for the keyword "eigenvector" and its value.
+colvars:   Keyword "eigenvector" not found.
+colvars:   Looking for the keyword "eulerPhi" and its value.
+colvars:   Keyword "eulerPhi" not found.
+colvars:   Looking for the keyword "eulerPsi" and its value.
+colvars:   Keyword "eulerPsi" not found.
+colvars:   Looking for the keyword "eulerTheta" and its value.
+colvars:   Keyword "eulerTheta" not found.
+colvars:   Looking for the keyword "groupCoord" and its value.
+colvars:   Keyword "groupCoord" not found.
+colvars:   Looking for the keyword "gspath" and its value.
+colvars:   Keyword "gspath" not found.
+colvars:   Looking for the keyword "gspathCV" and its value.
+colvars:   Keyword "gspathCV" not found.
+colvars:   Looking for the keyword "gyration" and its value.
+colvars:   Keyword "gyration" not found.
+colvars:   Looking for the keyword "gzpath" and its value.
+colvars:   Keyword "gzpath" not found.
+colvars:   Looking for the keyword "gzpathCV" and its value.
+colvars:   Keyword "gzpathCV" not found.
+colvars:   Looking for the keyword "hBond" and its value.
+colvars:   Keyword "hBond" not found.
+colvars:   Looking for the keyword "inertia" and its value.
+colvars:   Keyword "inertia" not found.
+colvars:   Looking for the keyword "inertiaZ" and its value.
+colvars:   Keyword "inertiaZ" not found.
+colvars:   Looking for the keyword "linearCombination" and its value.
+colvars:   Keyword "linearCombination" not found.
+colvars:   Looking for the keyword "mapTotal" and its value.
+colvars:   Keyword "mapTotal" not found.
+colvars:   Looking for the keyword "neuralNetwork" and its value.
+colvars:   Keyword "neuralNetwork" not found.
+colvars:   Looking for the keyword "orientation" and its value.
+colvars:   Keyword "orientation" not found.
+colvars:   Looking for the keyword "orientationAngle" and its value.
+colvars:   Keyword "orientationAngle" not found.
+colvars:   Looking for the keyword "orientationProj" and its value.
+colvars:   Keyword "orientationProj" not found.
+colvars:   Looking for the keyword "polarPhi" and its value.
+colvars:   Keyword "polarPhi" not found.
+colvars:   Looking for the keyword "polarTheta" and its value.
+colvars:   Keyword "polarTheta" not found.
+colvars:   Looking for the keyword "rmsd" and its value.
+colvars:   Keyword "rmsd" not found.
+colvars:   Looking for the keyword "selfCoordNum" and its value.
+colvars:   Keyword "selfCoordNum" not found.
+colvars:   Looking for the keyword "spinAngle" and its value.
+colvars:   Keyword "spinAngle" not found.
+colvars:   Looking for the keyword "tilt" and its value.
+colvars:   Keyword "tilt" not found.
+colvars:   All components initialized.
+colvars:   Looking for the keyword "customFunction" and its value.
+colvars:   Keyword "customFunction" not found.
+colvars:   Looking for the keyword "scriptedFunction" and its value.
+colvars:   Keyword "scriptedFunction" not found.
+colvars:   This collective variable is a n-dimensional vector with 153 individual components.
+colvars:   DEPS: disabling feature "scalar" in colvar fitting
+colvars:   DEPS: colvar fitting enabling "linear"
+colvars:   DEPS: feature "linear" in colvar fitting enabled, ref_count = 1.
+colvars:   DEPS: colvar fitting enabling "homogeneous"
+colvars:   DEPS: feature "homogeneous" in colvar fitting enabled, ref_count = 1.
+colvars:   DEPS: colvar fitting enabling "single_component"
+colvars:   DEPS: feature "single_component" in colvar fitting enabled, ref_count = 1.
+colvars:   Looking for the keyword "timeStepFactor" and its value.
+colvars:   Keyword "timeStepFactor" not found.
+colvars:   # timeStepFactor = 1 [default]
+colvars:   Looking for the keyword "width" and its value.
+colvars:   Keyword "width" not found.
+colvars:   # width = 1 [default]
+colvars:   Looking for the keyword "hardLowerBoundary" and its value.
+colvars:   Keyword "hardLowerBoundary" not found.
+colvars:   # hardLowerBoundary = off [default]
+colvars:   DEPS: disabling feature "hard_lower_boundary" in colvar fitting
+colvars:   Looking for the keyword "hardUpperBoundary" and its value.
+colvars:   Keyword "hardUpperBoundary" not found.
+colvars:   # hardUpperBoundary = off [default]
+colvars:   DEPS: disabling feature "hard_upper_boundary" in colvar fitting
+colvars:   Looking for the keyword "expandBoundaries" and its value.
+colvars:   Keyword "expandBoundaries" not found.
+colvars:   # expandBoundaries = off [default]
+colvars:   Looking for the keyword "extendedLagrangian" and its value.
+colvars:   Keyword "extendedLagrangian" not found.
+colvars:   # extendedLagrangian = off [default]
+colvars:   DEPS: disabling feature "extended_Lagrangian" in colvar fitting
+colvars:   Looking for the keyword "outputValue" and its value.
+colvars:   Keyword "outputValue" not found.
+colvars:   # outputValue = on [default]
+colvars:   DEPS: colvar fitting enabling "output_value"
+colvars:   DEPS: feature "output_value" in colvar fitting enabled, ref_count = 1.
+colvars:   Looking for the keyword "outputVelocity" and its value.
+colvars:   Keyword "outputVelocity" not found.
+colvars:   # outputVelocity = off [default]
+colvars:   Looking for the keyword "outputSystemForce" and its value.
+colvars:   Keyword "outputSystemForce" not found.
+colvars:   Looking for the keyword "outputTotalForce" and its value.
+colvars:   Keyword "outputTotalForce" not found.
+colvars:   # outputTotalForce = off [default]
+colvars:   DEPS: disabling feature "output_total_force" in colvar fitting
+colvars:   Looking for the keyword "outputAppliedForce" and its value.
+colvars:   Keyword "outputAppliedForce" not found.
+colvars:   # outputAppliedForce = off [default]
+colvars:   DEPS: disabling feature "output_applied_force" in colvar fitting
+colvars:   Looking for the keyword "subtractAppliedForce" and its value.
+colvars:   Keyword "subtractAppliedForce" not found.
+colvars:   # subtractAppliedForce = off [default]
+colvars:   DEPS: disabling feature "subtract_applied_force_from_total_force" in colvar fitting
+colvars:   DEPS: colvar fitting enabling "active"
+colvars:   active requires alt scalar
+colvars:   DEPS: colvar fitting testing "scalar"
+colvars:   active requires alt linear
+colvars:   DEPS: colvar fitting testing "linear"
+colvars:   DEPS: colvar fitting enabling "linear"
+colvars:   DEPS: bumping ref_count to 1
+colvars:   DEPS: feature "active" in colvar fitting enabled, ref_count = 1.
+colvars:   Looking for the keyword "runAve" and its value.
+colvars:   Keyword "runAve" not found.
+colvars:   # runAve = off [default]
+colvars:   Looking for the keyword "corrFunc" and its value.
+colvars:   Keyword "corrFunc" not found.
+colvars:   # corrFunc = off [default]
+colvars:   Done initializing collective variable "fitting".
+colvars:   Configuration string for "colvar": "
+colvars: 
+colvars:     name fitting
+colvars:     cartesian {
+colvars:         atoms {
+colvars:             indexGroup heavy_atoms
+colvars:         }
+colvars:     }
+colvars: ".
+colvars: Looking for the keyword "colvar" and its value.
+colvars: Keyword "colvar" not found.
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables initialized, 3 in total.
+colvars: Initializing the collective variables biases.
+colvars: Looking for the keyword "abf" and its value.
+colvars: Keyword "abf" not found.
+colvars: Looking for the keyword "abmd" and its value.
+colvars: Keyword "abmd" not found.
+colvars: Looking for the keyword "ALB" and its value.
+colvars: Keyword "ALB" not found.
+colvars: Looking for the keyword "harmonic" and its value.
+colvars: Keyword value = "
+colvars:     colvars        one
+colvars:     centers        (0.9, 0.5, 0.5, 0.5)
+colvars:     forceConstant  10.0
+colvars: ".
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new "harmonic" instance.
+colvars:   Looking for the keyword "name" and its value.
+colvars:   Keyword "name" not found.
+colvars:   # name = "harmonic1" [default]
+colvars:   Looking for the keyword "colvars" and its value.
+colvars:   Keyword value = "one".
+colvars:   Looking for the keyword "colvars" and its value.
+colvars:   Keyword "colvars" not found.
+colvars:   # colvars = { one }
+colvars:   Applying this bias to collective variable "one".
+colvars:   Looking for the keyword "stepZeroData" and its value.
+colvars:   Keyword "stepZeroData" not found.
+colvars:   # stepZeroData = off [default]
+colvars:   DEPS: disabling feature "step_zero_data" in bias harmonic1
+colvars:   Looking for the keyword "outputEnergy" and its value.
+colvars:   Keyword "outputEnergy" not found.
+colvars:   # outputEnergy = off [default]
+colvars:   Looking for the keyword "outputFreq" and its value.
+colvars:   Keyword "outputFreq" not found.
+colvars:   # outputFreq = 10 [default]
+colvars:   Looking for the keyword "bypassExtendedLagrangian" and its value.
+colvars:   Keyword "bypassExtendedLagrangian" not found.
+colvars:   DEPS: disabling feature "bypass_extended_Lagrangian_coordinates" in bias harmonic1
+colvars:   Looking for the keyword "timeStepFactor" and its value.
+colvars:   Keyword "timeStepFactor" not found.
+colvars:   # timeStepFactor = 1 [default]
+colvars:   Looking for the keyword "scaledBiasingForce" and its value.
+colvars:   Keyword "scaledBiasingForce" not found.
+colvars:   DEPS: disabling feature "scale_biasing_force" in bias harmonic1
+colvars:   DEPS: bias harmonic1 enabling "active"
+colvars:     DEPS: colvar one testing "active"
+colvars:     DEPS: re-enabling children's active
+colvars:     DEPS: colvar one enabling "active"
+colvars:     DEPS: bumping ref_count to 1
+colvars:   DEPS: feature "active" in bias harmonic1 enabled, ref_count = 1.
+colvars:   Features of "bias harmonic1" (refcount)
+colvars:   - ON active
+colvars:   -    awake
+colvars:   -    step_zero_data
+colvars:   -    apply_force
+colvars:   -    bypass_extended_Lagrangian_coordinates
+colvars:   -    obtain_total_force
+colvars:   -    output_accumulated_work
+colvars:   -    history_dependent
+colvars:   -    time_dependent
+colvars:   -    require_scalar_variables
+colvars:   -    calculate_a_PMF
+colvars:   -    calculate_TI_samples
+colvars:   -    write_TI_samples_
+colvars:   -    write_TI_PMF
+colvars:   -    scale_biasing_force
+colvars:   -    Bias on extended-Lagrangian variables
+colvars:     * child 1
+colvars:     Features of "colvar one" (refcount)
+colvars:     - ON active (1) 
+colvars:     -    awake
+colvars:     -    gradient
+colvars:     -    collect_gradient
+colvars:     -    collect_atom_ids
+colvars:     -    velocity_from_finite_differences
+colvars:     -    total_force
+colvars:     -    total_force_calculation
+colvars:     -    subtract_applied_force_from_total_force
+colvars:     -    Jacobian_derivative
+colvars:     -    hide_Jacobian_force
+colvars:     -    extended_Lagrangian
+colvars:     -    external
+colvars:     -    Langevin_dynamics
+colvars:     -    output_energy
+colvars:     - ON output_value
+colvars:     -    output_velocity
+colvars:     - ON output_applied_force
+colvars:     -    output_total_force
+colvars:     -    lower_boundary
+colvars:     -    upper_boundary
+colvars:     -    hard_lower_boundary
+colvars:     -    hard_upper_boundary
+colvars:     -    reflecting_lower_boundary
+colvars:     -    reflecting_upper_boundary
+colvars:     -    grid
+colvars:     -    running_average
+colvars:     -    correlation_function
+colvars:     -    scripted
+colvars:     -    custom_function
+colvars:     -    periodic
+colvars:     - ON single_component
+colvars:     -    scalar
+colvars:     - ON linear (1) 
+colvars:     - ON homogeneous
+colvars:     -    multiple_timestep
+colvars:       * child 1
+colvars:       Features of "cvc "orientation0001" of type "orientation"" (refcount)
+colvars:       - ON active
+colvars:       -    scalar
+colvars:       -    periodic
+colvars:       -    defined_width
+colvars:       -    defined_lower_boundary
+colvars:       -    defined_upper_boundary
+colvars:       - ON explicit_atom_groups
+colvars:       -    gradient
+colvars:       -    explicit_gradient
+colvars:       -    inverse_gradient
+colvars:       -    Jacobian_derivative
+colvars:       -    total_force_from_one_group
+colvars:       -    debug_gradient
+colvars:       - ON use_minimum-image_with_PBCs
+colvars:       -    function_of_centers_of_mass
+colvars:       -    scalable_calculation
+colvars:       -    scalable_calculation_of_centers_of_mass
+colvars:       -    collect_atom_ids
+colvars:         * child 1
+colvars:         Features of "atom group atoms" (refcount)
+colvars:         -    active
+colvars:         - ON center_to_reference
+colvars:         -    center_to_origin
+colvars:         - ON rotate_to_origin
+colvars:         - ON fitting_group
+colvars:         - ON explicit_atom_gradient (1) 
+colvars:         - ON fit_gradients
+colvars:         -    atomic_forces
+colvars:         -    scalable_group
+colvars:         -    scalable_group_center_of_mass
+colvars:         -    collect_atom_ids
+colvars:   DEPS: bias harmonic1 enabling "apply_force"
+colvars:     DEPS: colvar one enabling "gradient"
+colvars:       DEPS: cvc "orientation0001" of type "orientation" enabling "gradient"
+colvars:       DEPS: feature "gradient" in cvc "orientation0001" of type "orientation" enabled, ref_count = 1.
+colvars:     DEPS: feature "gradient" in colvar one enabled, ref_count = 1.
+colvars:   DEPS: feature "apply_force" in bias harmonic1 enabled, ref_count = 1.
+colvars:   Looking for the keyword "writeTISamples" and its value.
+colvars:   Keyword "writeTISamples" not found.
+colvars:   # writeTISamples = off [default]
+colvars:   DEPS: disabling feature "write_TI_samples_" in bias harmonic1
+colvars:   Looking for the keyword "writeTIPMF" and its value.
+colvars:   Keyword "writeTIPMF" not found.
+colvars:   # writeTIPMF = off [default]
+colvars:   DEPS: disabling feature "write_TI_PMF" in bias harmonic1
+colvars:   Initializing a new restraint bias.
+colvars:   Looking for the keyword "centers" and its value.
+colvars:   Keyword value = "(0.9, 0.5, 0.5, 0.5)".
+colvars:   Looking for the keyword "centers" and its value.
+colvars:   Keyword "centers" not found.
+colvars:   # centers = { ( 0.720577 , 0.40032 , 0.40032 , 0.40032 ) }
+colvars:   colvarbias_restraint: parsing initial centers, i = 0.
+colvars:   colvarbias_restraint: parsing target centers.
+colvars:   Looking for the keyword "targetCenters" and its value.
+colvars:   Keyword "targetCenters" not found.
+colvars:   # targetCenters = { ( 0.720577 , 0.40032 , 0.40032 , 0.40032 ) } [default]
+colvars:   Looking for the keyword "outputCenters" and its value.
+colvars:   Keyword "outputCenters" not found.
+colvars:   # outputCenters = off [default]
+colvars:   Looking for the keyword "forceConstant" and its value.
+colvars:   Keyword value = "10.0".
+colvars:   Looking for the keyword "forceConstant" and its value.
+colvars:   Keyword "forceConstant" not found.
+colvars:   # forceConstant = 10
+colvars:   Looking for the keyword "decoupling" and its value.
+colvars:   Keyword "decoupling" not found.
+colvars:   # decoupling = off [default]
+colvars:   Looking for the keyword "targetForceConstant" and its value.
+colvars:   Keyword "targetForceConstant" not found.
+colvars:   # targetForceConstant = -1 [default]
+colvars:   The force constant for colvar "one" will be rescaled to 40 according to the specified width (0.5).
+colvars:   Configuration string for "harmonic": "
+colvars: 
+colvars:     colvars        one
+colvars:     centers        (0.9, 0.5, 0.5, 0.5)
+colvars:     forceConstant  10.0
+colvars: ".
+colvars: Looking for the keyword "harmonic" and its value.
+colvars: Keyword "harmonic" not found.
+colvars: Looking for the keyword "harmonicWalls" and its value.
+colvars: Keyword "harmonicWalls" not found.
+colvars: Looking for the keyword "histogram" and its value.
+colvars: Keyword "histogram" not found.
+colvars: Looking for the keyword "histogramRestraint" and its value.
+colvars: Keyword "histogramRestraint" not found.
+colvars: Looking for the keyword "linear" and its value.
+colvars: Keyword "linear" not found.
+colvars: Looking for the keyword "metadynamics" and its value.
+colvars: Keyword "metadynamics" not found.
+colvars: Looking for the keyword "reweightaMD" and its value.
+colvars: Keyword "reweightaMD" not found.
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables biases initialized, 1 in total.
+colvars: Configuration string for "colvarmodule": "
+colvars: colvarsTrajFrequency 1
+colvars: colvarsRestartFrequency 10
+colvars: indexFile index.ndx
+colvars: colvar {
+colvars:     name one
+colvars:     outputAppliedForce on
+colvars:     width 0.5
+colvars:     orientation {
+colvars:         atoms {
+colvars:             indexGroup RMSD_atoms
+colvars:             centerToReference yes
+colvars:             rotateToReference yes
+colvars:             fittingGroup {
+colvars:                 indexGroup heavy_atoms
+colvars:             }
+colvars:             refPositionsFile heavy_atoms_refpos.xyz
+colvars:         }
+colvars:         refPositionsFile rmsd_atoms_refpos.xyz
+colvars:     }
+colvars: }
+colvars: colvar {
+colvars:     name main
+colvars:     cartesian {
+colvars:         atoms {
+colvars:             indexGroup RMSD_atoms
+colvars:         }
+colvars:     }
+colvars: }
+colvars: colvar {
+colvars:     name fitting
+colvars:     cartesian {
+colvars:         atoms {
+colvars:             indexGroup heavy_atoms
+colvars:         }
+colvars:     }
+colvars: }
+colvars: harmonic {
+colvars:     colvars        one
+colvars:     centers        (0.9, 0.5, 0.5, 0.5)
+colvars:     forceConstant  10.0
+colvars: }
+colvars: ".
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module (re)initialized.
+colvars: ----------------------------------------------------------------------
+colvars: Updating NAMD interface:
+colvars: updating atomic data (51 atoms).
+colvars: updating group data (0 scalable groups, 0 atoms in total).
+colvars: updating grid object data (0 grid objects in total).
+colvars: 
+colvars: SUMMARY OF COLVARS FEATURES USED SO FAR AND THEIR CITATIONS:
+colvars: 
+colvars: - Colvars module:
+colvars: - Colvars-NAMD interface:
+colvars: - Harmonic colvar bias implementation:
+colvars: - Moving frame of reference:
+colvars: - Optimal rotation via flexible fitting:
+colvars: - cartesian colvar component:
+colvars: - orientation colvar component:
+colvars:   Fiorin2013 https://doi.org/10.1080/00268976.2013.813594
+colvars: 
+colvars: - NAMD engine:
+colvars:   Phillips2020 https://doi.org/10.1063/5.0014475
+colvars: 
+colvars: updating target temperature (T = 0 K).
+colvars: Updating NAMD interface:
+colvars: updating atomic data (51 atoms).
+colvars: updating group data (0 scalable groups, 0 atoms in total).
+colvars: updating grid object data (0 grid objects in total).
+colvars: updating target temperature (T = 0 K).
+colvars: Current simulation parameters: initial step = 0, integration timestep = 1
+colvars: Updating atomic parameters (masses, charges, etc).
+colvars: Re-initialized atom group for variable "one":0/0. 10 atoms: total mass = 120.11, total charge = 0.53.
+colvars: Re-initialized atom group for variable "main":0/0. 10 atoms: total mass = 120.11, total charge = 0.53.
+colvars: Re-initialized atom group for variable "fitting":0/0. 51 atoms: total mass = 674.397, total charge = -7.64.
+colvars: The restart output state file will be "test.tmp.colvars.state".
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 0
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 0, atoms_ids[size = 51] = { 3, 13, 23, 33, 43, 53, 63, 73, 83, 98, 0, 5, 9, 10, 11, 15, 19, 20, 21, 25, 29, 30, 31, 35, 39, 40, 41, 45, 49, 50, 51, 55, 59, 60, 61, 65, 69, 70, 71, 75, 79, 80, 81, 85, 89, 90, 91, 92, 93, 96, 100 }
+colvars: Step 0, atoms_refcount[size = 51] = { 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2 }
+colvars: Step 0, atoms_masses[size = 51] = { 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011 }
+colvars: Step 0, atoms_charges[size = 51] = { -0.1, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, -0.62, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, -0.27 }
+colvars: Step 0, atoms_positions[size = 51] = { (  7.00603893758568e+00 , -4.77027509506929e-01 , -6.85943612353956e-01 ), (  6.18497319580413e+00 , -1.33026455636757e-01 ,  3.03899989543227e+00 ), (  5.23499049803933e+00 ,  3.60400329104367e+00 ,  2.87702476943395e+00 ), (  2.65497580340953e+00 ,  3.21405894953658e+00 , -5.49930612718508e-02 ), (  1.11002766304188e+00 ,  2.00120148972546e-02 ,  1.68902446146746e+00 ), (  7.95996417270253e-01 ,  1.86998840091244e+00 ,  5.09001061383688e+00 ), ( -1.44499986122152e+00 ,  4.62799966287603e+00 ,  3.52899942080582e+00 ), ( -3.74298744047542e+00 ,  1.86798794555014e+00 ,  2.08600523594121e+00 ), ( -3.74097343983803e+00 ,  9.90409488016784e-02 ,  5.46300171939720e+00 ), ( -4.90700712078004e+00 ,  3.24699297811969e+00 ,  7.21803418633749e+00 ), (  8.42800577274180e+00 ,  4.20078975080390e-02 , -7.44030813065838e-01 ), (  7.03995610666207e+00 , -2.00300543189696e+00 , -1.04193958373184e+00 ), (  6.23200000000000e+00 , -2.52000000000000e-01 ,  6.17000000000000e-01 ), (  5.03400000000000e+00 , -2.07000000000000e-01 ,  6.33000000000000e-01 ), (  6.91001275925403e+00 , -2.66002475871675e-01 ,  1.77300130998501e+00 ), (  7.20098993928912e+00 , -3.16951366942949e-01 ,  4.30201369345002e+00 ), (  5.30000000000000e+00 ,  1.14700000000000e+00 ,  3.25300000000000e+00 ), (  4.09600000000000e+00 ,  1.08200000000000e+00 ,  3.60000000000000e+00 ), (  5.87400947185545e+00 ,  2.34899962073679e+00 ,  2.93599795781351e+00 ), (  6.31703080792449e+00 ,  4.65098893716123e+00 ,  2.47704670452048e+00 ), (  3.91100000000000e+00 ,  3.67600000000000e+00 ,  2.03500000000000e+00 ), (  2.93600000000000e+00 ,  4.12100000000000e+00 ,  2.58400000000000e+00 ), (  3.81797897004672e+00 ,  3.24301039349424e+00 ,  7.83013174091403e-01 ), (  3.04500477204551e+00 ,  2.74098548721449e+00 , -1.55998622716211e+00 ), (  1.65600000000000e+00 ,  2.18100000000000e+00 ,  5.54000000000000e-01 ), (  4.23000000000000e-01 ,  2.41200000000000e+00 ,  5.81000000000000e-01 ), (  2.00097515551602e+00 ,  9.82010067699391e-01 ,  1.06700297700788e+00 ), (  2.01697997628800e+00 , -1.21900133911666e+00 ,  2.02197084030096e+00 ), (  4.90000000000000e-01 ,  5.65000000000000e-01 ,  3.01300000000000e+00 ), ( -6.93000000000000e-01 ,  4.01000000000000e-01 ,  3.20700000000000e+00 ), (  1.25802926297224e+00 ,  1.29900303953480e+00 ,  3.82599576849078e+00 ), (  2.07499799500588e+00 ,  2.57305516052311e+00 ,  5.62095663795779e+00 ), ( -3.45000000000000e-01 ,  2.92000000000000e+00 ,  4.99000000000000e+00 ), ( -1.18700000000000e+00 ,  3.00900000000000e+00 ,  5.89400000000000e+00 ), ( -3.76990681241235e-01 ,  3.70699751602622e+00 ,  3.88398801212656e+00 ), ( -7.80011451255797e-01 ,  5.37397741217150e+00 ,  2.40196060783149e+00 ), ( -2.70000000000000e+00 ,  3.89900000000000e+00 ,  2.95400000000000e+00 ), ( -3.84700000000000e+00 ,  4.39200000000000e+00 ,  2.88300000000000e+00 ), ( -2.54397387917553e+00 ,  2.62898608950176e+00 ,  2.51399134457887e+00 ), ( -3.40099075517477e+00 ,  7.84978066500381e-01 ,  1.02698122542909e+00 ), ( -4.35600000000000e+00 ,  1.13000000000000e+00 ,  3.21400000000000e+00 ), ( -5.52800000000000e+00 ,  9.60000000000000e-01 ,  3.35400000000000e+00 ), ( -3.49404539245506e+00 ,  6.32987892129414e-01 ,  4.18601013009093e+00 ), ( -2.46600201936297e+00 , -4.49044526334245e-01 ,  6.11800127257463e+00 ), ( -4.45300000000000e+00 ,  1.02900000000000e+00 ,  6.42300000000000e+00 ), ( -5.33000000000000e+00 ,  5.83000000000000e-01 ,  7.17200000000000e+00 ), ( -6.28800000000000e+00 ,  3.55300000000000e+00 ,  6.68800000000000e+00 ), ( -6.94100000000000e+00 ,  4.32300000000000e+00 ,  7.42000000000000e+00 ), ( -6.77997933677039e+00 ,  3.20500922354056e+00 ,  5.49202066742435e+00 ), ( -4.07700722498099e+00 ,  2.28599541101650e+00 ,  6.46500631785635e+00 ), ( -4.04901756201105e+00 ,  4.48202805957957e+00 ,  7.26299741869277e+00 ) }
+colvars: Step 0, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 0, atom_groups_ids[size = 0] = 
+colvars: Step 0, atom_groups_refcount[size = 0] = 
+colvars: Step 0, atom_groups_masses[size = 0] = 
+colvars: Step 0, atom_groups_charges[size = 0] = 
+colvars: Step 0, atom_groups_coms[size = 0] = 
+colvars: Step 0, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 0, volmaps_ids[size = 0] = 
+colvars: Step 0, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 0
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   [2/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = main, cvc = 0
+colvars:   [1/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = fitting, cvc = 0
+colvars:   Calculating colvar "fitting", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:     Colvar component no. 1 within colvar "one" has value (  9.99574098859265e-01 ,  2.06195455610082e-02 ,  1.42967532305180e-02 , -1.49016132553111e-02 ).
+colvars:   Calculating gradients of colvar "one".
+colvars:   Calculating colvar "main", components 0 through 1.
+colvars:     Calculating fit gradients.
+colvars:   Calculating colvar components.
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Colvar component no. 1 within colvar "main" has value (  7.00603893758568e+00 , -4.77027509506929e-01 , -6.85943612353956e-01 ,  6.18497319580413e+00 , -1.33026455636757e-01 ,  3.03899989543227e+00 ,  5.23499049803933e+00 ,  3.60400329104367e+00 ,  2.87702476943395e+00 ,  2.65497580340953e+00 ,  3.21405894953658e+00 , -5.49930612718508e-02 ,  1.11002766304188e+00 ,  2.00120148972546e-02 ,  1.68902446146746e+00 ,  7.95996417270253e-01 ,  1.86998840091244e+00 ,  5.09001061383688e+00 , -1.44499986122152e+00 ,  4.62799966287603e+00 ,  3.52899942080582e+00 , -3.74298744047542e+00 ,  1.86798794555014e+00 ,  2.08600523594121e+00 , -3.74097343983803e+00 ,  9.90409488016784e-02 ,  5.46300171939720e+00 , -4.90700712078004e+00 ,  3.24699297811969e+00 ,  7.21803418633749e+00 ).
+colvars:     ( 0 , 0 , 0 )
+colvars:   Calculating gradients of colvar "main".
+colvars:     Done calculating gradients of colvar "main".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:   Done calculating colvar "main".
+colvars:     Colvar component no. 1 within colvar "fitting" has value (  8.42800577274180e+00 ,  4.20078975080390e-02 , -7.44030813065838e-01 ,  7.00603893758568e+00 , -4.77027509506929e-01 , -6.85943612353956e-01 ,  7.03995610666207e+00 , -2.00300543189696e+00 , -1.04193958373184e+00 ,  6.23200000000000e+00 , -2.52000000000000e-01 ,  6.17000000000000e-01 ,  5.03400000000000e+00 , -2.07000000000000e-01 ,  6.33000000000000e-01 ,  6.91001275925403e+00 , -2.66002475871675e-01 ,  1.77300130998501e+00 ,  6.18497319580413e+00 , -1.33026455636757e-01 ,  3.03899989543227e+00 ,  7.20098993928912e+00 , -3.16951366942949e-01 ,  4.30201369345002e+00 ,  5.30000000000000e+00 ,  1.14700000000000e+00 ,  3.25300000000000e+00 ,  4.09600000000000e+00 ,  1.08200000000000e+00 ,  3.60000000000000e+00 ,  5.87400947185545e+00 ,  2.34899962073679e+00 ,  2.93599795781351e+00 ,  5.23499049803933e+00 ,  3.60400329104367e+00 ,  2.87702476943395e+00 ,  6.31703080792449e+00 ,  4.65098893716123e+00 ,  2.47704670452048e+00 ,  3.91100000000000e+00 ,  3.67600000000000e+00 ,  2.03500000000000e+00 ,  2.93600000000000e+00 ,  4.12100000000000e+00 ,  2.58400000000000e+00 ,  3.81797897004672e+00 ,  3.24301039349424e+00 ,  7.83013174091403e-01 ,  2.65497580340953e+00 ,  3.21405894953658e+00 , -5.49930612718508e-02 ,  3.04500477204551e+00 ,  2.74098548721449e+00 , -1.55998622716211e+00 ,  1.65600000000000e+00 ,  2.18100000000000e+00 ,  5.54000000000000e-01 ,  4.23000000000000e-01 ,  2.41200000000000e+00 ,  5.81000000000000e-01 ,  2.00097515551602e+00 ,  9.82010067699391e-01 ,  1.06700297700788e+00 ,  1.11002766304188e+00 ,  2.00120148972546e-02 ,  1.68902446146746e+00 ,  2.01697997628800e+00 , -1.21900133911666e+00 ,  2.02197084030096e+00 ,  4.90000000000000e-01 ,  5.65000000000000e-01 ,  3.01300000000000e+00 , -6.93000000000000e-01 ,  4.01000000000000e-01 ,  3.20700000000000e+00 ,  1.25802926297224e+00 ,  1.29900303953480e+00 ,  3.82599576849078e+00 ,  7.95996417270253e-01 ,  1.86998840091244e+00 ,  5.09001061383688e+00 ,  2.07499799500588e+00 ,  2.57305516052311e+00 ,  5.62095663795779e+00 , -3.45000000000000e-01 ,  2.92000000000000e+00 ,  4.99000000000000e+00 , -1.18700000000000e+00 ,  3.00900000000000e+00 ,  5.89400000000000e+00 , -3.76990681241235e-01 ,  3.70699751602622e+00 ,  3.88398801212656e+00 , -1.44499986122152e+00 ,  4.62799966287603e+00 ,  3.52899942080582e+00 , -7.80011451255797e-01 ,  5.37397741217150e+00 ,  2.40196060783149e+00 , -2.70000000000000e+00 ,  3.89900000000000e+00 ,  2.95400000000000e+00 , -3.84700000000000e+00 ,  4.39200000000000e+00 ,  2.88300000000000e+00 , -2.54397387917553e+00 ,  2.62898608950176e+00 ,  2.51399134457887e+00 , -3.74298744047542e+00 ,  1.86798794555014e+00 ,  2.08600523594121e+00 , -3.40099075517477e+00 ,  7.84978066500381e-01 ,  1.02698122542909e+00 , -4.35600000000000e+00 ,  1.13000000000000e+00 ,  3.21400000000000e+00 , -5.52800000000000e+00 ,  9.60000000000000e-01 ,  3.35400000000000e+00 , -3.49404539245506e+00 ,  6.32987892129414e-01 ,  4.18601013009093e+00 , -3.74097343983803e+00 ,  9.90409488016784e-02 ,  5.46300171939720e+00 , -2.46600201936297e+00 , -4.49044526334245e-01 ,  6.11800127257463e+00 , -4.45300000000000e+00 ,  1.02900000000000e+00 ,  6.42300000000000e+00 , -5.33000000000000e+00 ,  5.83000000000000e-01 ,  7.17200000000000e+00 , -6.28800000000000e+00 ,  3.55300000000000e+00 ,  6.68800000000000e+00 , -6.94100000000000e+00 ,  4.32300000000000e+00 ,  7.42000000000000e+00 , -6.77997933677039e+00 ,  3.20500922354056e+00 ,  5.49202066742435e+00 , -4.07700722498099e+00 ,  2.28599541101650e+00 ,  6.46500631785635e+00 , -4.90700712078004e+00 ,  3.24699297811969e+00 ,  7.21803418633749e+00 , -4.04901756201105e+00 ,  4.48202805957957e+00 ,  7.26299741869277e+00 ).
+colvars:   Calculating gradients of colvar "fitting".
+colvars:     Done calculating gradients of colvar "fitting".
+colvars:     ( 0 , 0 , 0 )
+colvars:   Done calculating colvar "fitting".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value (  9.99574098859265e-01 ,  2.06195455610082e-02 ,  1.42967532305180e-02 , -1.49016132553111e-02 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "main"'s properties.
+colvars:   Colvar "main" has value (  7.00603893758568e+00 , -4.77027509506929e-01 , -6.85943612353956e-01 ,  6.18497319580413e+00 , -1.33026455636757e-01 ,  3.03899989543227e+00 ,  5.23499049803933e+00 ,  3.60400329104367e+00 ,  2.87702476943395e+00 ,  2.65497580340953e+00 ,  3.21405894953658e+00 , -5.49930612718508e-02 ,  1.11002766304188e+00 ,  2.00120148972546e-02 ,  1.68902446146746e+00 ,  7.95996417270253e-01 ,  1.86998840091244e+00 ,  5.09001061383688e+00 , -1.44499986122152e+00 ,  4.62799966287603e+00 ,  3.52899942080582e+00 , -3.74298744047542e+00 ,  1.86798794555014e+00 ,  2.08600523594121e+00 , -3.74097343983803e+00 ,  9.90409488016784e-02 ,  5.46300171939720e+00 , -4.90700712078004e+00 ,  3.24699297811969e+00 ,  7.21803418633749e+00 ).
+colvars:   Done calculating colvar "main"'s properties.
+colvars:   Calculating colvar "fitting"'s properties.
+colvars:   Colvar "fitting" has value (  8.42800577274180e+00 ,  4.20078975080390e-02 , -7.44030813065838e-01 ,  7.00603893758568e+00 , -4.77027509506929e-01 , -6.85943612353956e-01 ,  7.03995610666207e+00 , -2.00300543189696e+00 , -1.04193958373184e+00 ,  6.23200000000000e+00 , -2.52000000000000e-01 ,  6.17000000000000e-01 ,  5.03400000000000e+00 , -2.07000000000000e-01 ,  6.33000000000000e-01 ,  6.91001275925403e+00 , -2.66002475871675e-01 ,  1.77300130998501e+00 ,  6.18497319580413e+00 , -1.33026455636757e-01 ,  3.03899989543227e+00 ,  7.20098993928912e+00 , -3.16951366942949e-01 ,  4.30201369345002e+00 ,  5.30000000000000e+00 ,  1.14700000000000e+00 ,  3.25300000000000e+00 ,  4.09600000000000e+00 ,  1.08200000000000e+00 ,  3.60000000000000e+00 ,  5.87400947185545e+00 ,  2.34899962073679e+00 ,  2.93599795781351e+00 ,  5.23499049803933e+00 ,  3.60400329104367e+00 ,  2.87702476943395e+00 ,  6.31703080792449e+00 ,  4.65098893716123e+00 ,  2.47704670452048e+00 ,  3.91100000000000e+00 ,  3.67600000000000e+00 ,  2.03500000000000e+00 ,  2.93600000000000e+00 ,  4.12100000000000e+00 ,  2.58400000000000e+00 ,  3.81797897004672e+00 ,  3.24301039349424e+00 ,  7.83013174091403e-01 ,  2.65497580340953e+00 ,  3.21405894953658e+00 , -5.49930612718508e-02 ,  3.04500477204551e+00 ,  2.74098548721449e+00 , -1.55998622716211e+00 ,  1.65600000000000e+00 ,  2.18100000000000e+00 ,  5.54000000000000e-01 ,  4.23000000000000e-01 ,  2.41200000000000e+00 ,  5.81000000000000e-01 ,  2.00097515551602e+00 ,  9.82010067699391e-01 ,  1.06700297700788e+00 ,  1.11002766304188e+00 ,  2.00120148972546e-02 ,  1.68902446146746e+00 ,  2.01697997628800e+00 , -1.21900133911666e+00 ,  2.02197084030096e+00 ,  4.90000000000000e-01 ,  5.65000000000000e-01 ,  3.01300000000000e+00 , -6.93000000000000e-01 ,  4.01000000000000e-01 ,  3.20700000000000e+00 ,  1.25802926297224e+00 ,  1.29900303953480e+00 ,  3.82599576849078e+00 ,  7.95996417270253e-01 ,  1.86998840091244e+00 ,  5.09001061383688e+00 ,  2.07499799500588e+00 ,  2.57305516052311e+00 ,  5.62095663795779e+00 , -3.45000000000000e-01 ,  2.92000000000000e+00 ,  4.99000000000000e+00 , -1.18700000000000e+00 ,  3.00900000000000e+00 ,  5.89400000000000e+00 , -3.76990681241235e-01 ,  3.70699751602622e+00 ,  3.88398801212656e+00 , -1.44499986122152e+00 ,  4.62799966287603e+00 ,  3.52899942080582e+00 , -7.80011451255797e-01 ,  5.37397741217150e+00 ,  2.40196060783149e+00 , -2.70000000000000e+00 ,  3.89900000000000e+00 ,  2.95400000000000e+00 , -3.84700000000000e+00 ,  4.39200000000000e+00 ,  2.88300000000000e+00 , -2.54397387917553e+00 ,  2.62898608950176e+00 ,  2.51399134457887e+00 , -3.74298744047542e+00 ,  1.86798794555014e+00 ,  2.08600523594121e+00 , -3.40099075517477e+00 ,  7.84978066500381e-01 ,  1.02698122542909e+00 , -4.35600000000000e+00 ,  1.13000000000000e+00 ,  3.21400000000000e+00 , -5.52800000000000e+00 ,  9.60000000000000e-01 ,  3.35400000000000e+00 , -3.49404539245506e+00 ,  6.32987892129414e-01 ,  4.18601013009093e+00 , -3.74097343983803e+00 ,  9.90409488016784e-02 ,  5.46300171939720e+00 , -2.46600201936297e+00 , -4.49044526334245e-01 ,  6.11800127257463e+00 , -4.45300000000000e+00 ,  1.02900000000000e+00 ,  6.42300000000000e+00 , -5.33000000000000e+00 ,  5.83000000000000e-01 ,  7.17200000000000e+00 , -6.28800000000000e+00 ,  3.55300000000000e+00 ,  6.68800000000000e+00 , -6.94100000000000e+00 ,  4.32300000000000e+00 ,  7.42000000000000e+00 , -6.77997933677039e+00 ,  3.20500922354056e+00 ,  5.49202066742435e+00 , -4.07700722498099e+00 ,  2.28599541101650e+00 ,  6.46500631785635e+00 , -4.90700712078004e+00 ,  3.24699297811969e+00 ,  7.21803418633749e+00 , -4.04901756201105e+00 ,  4.48202805957957e+00 ,  7.26299741869277e+00 ).
+colvars:   Done calculating colvar "fitting"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( -0.325899 , 16.9799 , 17.1828 , 18.1199 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( -0.325899 , 16.9799 , 17.1828 , 18.1199 ) to colvar "one".
+colvars: Adding total bias energy: 11.4
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "main".
+colvars:   Done updating colvar "main".
+colvars:   Updating colvar "fitting".
+colvars:   Done updating colvar "fitting".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( -0.325899 , 16.9799 , 17.1828 , 18.1199 )
+colvars:   Applying force on main group :
+colvars:   ( -0.0914855 , 0.387383 , -0.469189 )
+colvars:   ( 0.0144955 , 0.0457765 , -0.305096 )
+colvars:   ( -0.045855 , 0.102069 , 0.090945 )
+colvars:   ( -0.115898 , 0.302237 , 0.0731432 )
+colvars:   ( -0.0220234 , 0.12126 , -0.212113 )
+colvars:   ( 0.083554 , -0.219864 , -0.0457459 )
+colvars:   ( 0.00831741 , -0.109858 , 0.306951 )
+colvars:   ( -0.0487266 , 0.074898 , 0.215487 )
+colvars:   ( 0.0806562 , -0.231591 , 0.0243652 )
+colvars:   ( 0.136965 , -0.472311 , 0.321252 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.0242619 , -0.099509 , 0.0941691 )
+colvars:   ( 0.0197743 , -0.0822842 , 0.0814769 )
+colvars:   ( 0.0264141 , -0.0972948 , 0.0583337 )
+colvars:   ( 0.012266 , -0.0562309 , 0.0713109 )
+colvars:   ( 0.0124028 , -0.0539034 , 0.0602814 )
+colvars:   ( 0.00550365 , -0.0358654 , 0.0745595 )
+colvars:   ( -0.00253999 , -0.0091824 , 0.0685833 )
+colvars:   ( -0.0085687 , 0.00815418 , 0.0747591 )
+colvars:   ( -0.00204345 , -0.00357842 , 0.0399323 )
+colvars:   ( -0.00572407 , 0.00898773 , 0.0357709 )
+colvars:   ( 0.00280344 , -0.013616 , 0.0193567 )
+colvars:   ( 0.00420365 , -0.0109922 , -0.00869314 )
+colvars:   ( 0.0092221 , -0.0222623 , -0.0264859 )
+colvars:   ( 0.00879317 , -0.0238089 , -0.0149203 )
+colvars:   ( 0.00670562 , -0.0134687 , -0.0301396 )
+colvars:   ( 0.0150473 , -0.0465248 , -0.00239287 )
+colvars:   ( 0.0196808 , -0.0603193 , -0.00525839 )
+colvars:   ( 0.0275363 , -0.0878761 , 0.00657333 )
+colvars:   ( 0.014216 , -0.0466103 , 0.00836819 )
+colvars:   ( 0.0141624 , -0.043593 , -0.00303505 )
+colvars:   ( 0.00921987 , -0.0371107 , 0.0329673 )
+colvars:   ( 0.00303884 , -0.0213887 , 0.0475137 )
+colvars:   ( -0.000963776 , -0.0158643 , 0.0755701 )
+colvars:   ( -0.00383069 , 0.00384917 , 0.0326059 )
+colvars:   ( -0.00591198 , 0.0109771 , 0.0301642 )
+colvars:   ( -0.00728977 , 0.0174875 , 0.0213767 )
+colvars:   ( -0.0132238 , 0.040328 , 0.00433919 )
+colvars:   ( -0.0161563 , 0.0513986 , -0.00321421 )
+colvars:   ( -0.00968017 , 0.035611 , -0.021196 )
+colvars:   ( -0.013705 , 0.0498622 , -0.0277874 )
+colvars:   ( -0.00191793 , 0.014975 , -0.0358941 )
+colvars:   ( 0.0024297 , 0.00727988 , -0.0595869 )
+colvars:   ( 0.0106648 , -0.0152502 , -0.0726306 )
+colvars:   ( 0.00439025 , -0.000289713 , -0.0538644 )
+colvars:   ( 0.00337836 , 0.00667816 , -0.0690684 )
+colvars:   ( 0.00708426 , -0.0143615 , -0.0313118 )
+colvars:   ( 0.00850087 , -0.0210378 , -0.0223472 )
+colvars:   ( 0.0129338 , -0.0408167 , 0.00125159 )
+colvars:   ( 0.000421517 , 0.0021478 , -0.0138787 )
+colvars:   ( 0.000330987 , 0.00388313 , -0.0196891 )
+colvars:   ( -0.00659621 , 0.0206663 , -3.74609e-05 )
+colvars:   ( -0.0147858 , 0.044299 , 0.00802262 )
+colvars:   ( -0.0206332 , 0.0573694 , 0.0289999 )
+colvars:   ( -0.0189787 , 0.0632654 , -0.0153318 )
+colvars:   ( -0.0226927 , 0.0752153 , -0.0166095 )
+colvars:   ( -0.0167512 , 0.0728367 , -0.0815558 )
+colvars:   ( -0.0198067 , 0.0870491 , -0.10014 )
+colvars:   ( -0.0085258 , 0.0471754 , -0.0819464 )
+colvars:   ( -0.0185683 , 0.0667252 , -0.0343222 )
+colvars:   ( -0.0222448 , 0.0840291 , -0.0574973 )
+colvars:   ( -0.0242478 , 0.0927893 , -0.0674521 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 0.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
+colvars: colvarmodule::end_of_step(), step = 0.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "main".
+colvars:   End of step for colvar "fitting".
+colvars: ----------------------------------------------------------------------
+colvars: Step 0, atoms_new_colvar_forces = { ( -7.17112331393693e-02 ,  3.05098327565957e-01 , -3.87711644832293e-01 ), (  1.19555459248557e-02 ,  3.65941097357604e-02 , -2.36512628285003e-01 ), ( -4.16513128784966e-02 ,  9.10770464245731e-02 ,  8.22518324392786e-02 ), ( -9.62168257886831e-02 ,  2.41917479955852e-01 ,  6.78847980688516e-02 ), ( -1.89845157517858e-02 ,  9.98710219002420e-02 , -1.64599111102358e-01 ), (  7.03301603774896e-02 , -1.79535932890023e-01 , -4.14067432161946e-02 ), (  1.07471104828031e-02 , -1.02577848089066e-01 ,  2.47364312690905e-01 ), ( -4.02256833871764e-02 ,  5.38601721942073e-02 ,  1.93139708020977e-01 ), (  6.58704306067279e-02 , -1.87291492706406e-01 ,  3.23878619810793e-02 ), (  1.14720183887631e-01 , -3.88281468777201e-01 ,  2.63754453050035e-01 ), (  2.42618507983615e-02 , -9.95090220875313e-02 ,  9.41691127788629e-02 ), (  2.64140528573990e-02 , -9.72948413283316e-02 ,  5.83337189788877e-02 ), (  1.22660085012390e-02 , -5.62309126513698e-02 ,  7.13109049758973e-02 ), (  1.24027961622539e-02 , -5.39033622796542e-02 ,  6.02813703425287e-02 ), (  5.50365180277709e-03 , -3.58654134074757e-02 ,  7.45595484006017e-02 ), ( -8.56869612739025e-03 ,  8.15418354809084e-03 ,  7.47590614158032e-02 ), ( -2.04345135727017e-03 , -3.57842067967311e-03 ,  3.99322594237481e-02 ), ( -5.72407370686545e-03 ,  8.98773129963851e-03 ,  3.57708956627444e-02 ), (  2.80344276950839e-03 , -1.36159740030154e-02 ,  1.93567445096325e-02 ), (  9.22210196636199e-03 , -2.22622813867358e-02 , -2.64859467986244e-02 ), (  8.79316761791039e-03 , -2.38089040285720e-02 , -1.49202518973436e-02 ), (  6.70562195329319e-03 , -1.34686650666172e-02 , -3.01395709833031e-02 ), (  1.50473126186007e-02 , -4.65247806418302e-02 , -2.39287487045654e-03 ), (  2.75363017231425e-02 , -8.78760894143468e-02 ,  6.57333075023515e-03 ), (  1.42160293860021e-02 , -4.66103438169562e-02 ,  8.36819326569623e-03 ), (  1.41623599363496e-02 , -4.35929741103034e-02 , -3.03504901951588e-03 ), (  9.21986652441758e-03 , -3.71107050197726e-02 ,  3.29673234888841e-02 ), ( -9.63775655681931e-04 , -1.58643052576496e-02 ,  7.55701254462465e-02 ), ( -3.83069289063363e-03 ,  3.84917215687278e-03 ,  3.26059455401106e-02 ), ( -5.91198486374499e-03 ,  1.09771288603378e-02 ,  3.01642040800903e-02 ), ( -7.28976560942452e-03 ,  1.74875351287834e-02 ,  2.13767345680998e-02 ), ( -1.61562664646153e-02 ,  5.13986449348097e-02 , -3.21420801068685e-03 ), ( -9.68017103615191e-03 ,  3.56109507442153e-02 , -2.11960333401958e-02 ), ( -1.37049814773182e-02 ,  4.98621539927025e-02 , -2.77874076093298e-02 ), ( -1.91792500276001e-03 ,  1.49750007080970e-02 , -3.58941052675410e-02 ), (  1.06647740597758e-02 , -1.52501737314967e-02 , -7.26305692651966e-02 ), (  4.39025313827158e-03 , -2.89712934588417e-04 , -5.38644244704754e-02 ), (  3.37835546017515e-03 ,  6.67816083650675e-03 , -6.90684195578746e-02 ), (  7.08425965807474e-03 , -1.43615244078311e-02 , -3.13117755624624e-02 ), (  1.29337999684502e-02 , -4.08166651615065e-02 ,  1.25159424194878e-03 ), (  4.21517000834667e-04 ,  2.14779898690001e-03 , -1.38787149564562e-02 ), (  3.30986545488312e-04 ,  3.88313347866908e-03 , -1.96891054554931e-02 ), ( -6.59621209084941e-03 ,  2.06662848702344e-02 , -3.74608751278817e-05 ), ( -2.06331572427302e-02 ,  5.73693700933228e-02 ,  2.89999395613771e-02 ), ( -1.89787290812637e-02 ,  6.32653631722135e-02 , -1.53318322023093e-02 ), ( -2.26926653990437e-02 ,  7.52153031654799e-02 , -1.66095079265972e-02 ), ( -1.67511882905597e-02 ,  7.28367292485312e-02 , -8.15558389781937e-02 ), ( -1.98067264091487e-02 ,  8.70491413541379e-02 , -1.00140043772665e-01 ), ( -8.52580045706230e-03 ,  4.71754189750805e-02 , -8.19464349448593e-02 ), ( -1.85683188859792e-02 ,  6.67251710260006e-02 , -3.43221673997345e-02 ), ( -2.42477887341905e-02 ,  9.27892795207383e-02 , -6.74521030822303e-02 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 0, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 0, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: getnumatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: Executing script function "cv_getnumatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: getnumactiveatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: Executing script function "cv_getnumactiveatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: getnumactiveatomgroups
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: Executing script function "cv_getnumactiveatomgroups"
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 1
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 1, atoms_ids[size = 51] = { 3, 13, 23, 33, 43, 53, 63, 73, 83, 98, 0, 5, 9, 10, 11, 15, 19, 20, 21, 25, 29, 30, 31, 35, 39, 40, 41, 45, 49, 50, 51, 55, 59, 60, 61, 65, 69, 70, 71, 75, 79, 80, 81, 85, 89, 90, 91, 92, 93, 96, 100 }
+colvars: Step 1, atoms_refcount[size = 51] = { 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2 }
+colvars: Step 1, atoms_masses[size = 51] = { 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011 }
+colvars: Step 1, atoms_charges[size = 51] = { -0.1, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, -0.62, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, -0.27 }
+colvars: Step 1, atoms_positions[size = 51] = { (  7.00362726026759e+00 , -4.79948043077682e-01 , -6.79266563863866e-01 ), (  6.18205698414471e+00 , -1.31168448775211e-01 ,  3.03987184776319e+00 ), (  5.23330761990903e+00 ,  3.60157684972257e+00 ,  2.87823778366063e+00 ), (  2.65735869663073e+00 ,  3.20810536092089e+00 , -6.18621047542894e-02 ), (  1.11563723650084e+00 ,  1.72500211377211e-02 ,  1.68771242079374e+00 ), (  8.02059211840067e-01 ,  1.87550019161783e+00 ,  5.08797136205726e+00 ), ( -1.45082032550996e+00 ,  4.62175338509398e+00 ,  3.53071824705358e+00 ), ( -3.73779980905316e+00 ,  1.87724852449342e+00 ,  2.08367755150697e+00 ), ( -3.74839036888653e+00 ,  1.02520373592432e-01 ,  5.46548882618505e+00 ), ( -4.91096021771450e+00 ,  3.24745346555996e+00 ,  7.21736102186941e+00 ), (  8.42027508747908e+00 ,  4.22069524484729e-02 , -7.45599564775393e-01 ), (  7.03906842315129e+00 , -2.00683318530416e+00 , -1.03762574157557e+00 ), (  6.23774818242220e+00 , -2.51240804935942e-01 ,  6.26743630924782e-01 ), (  5.02843811157766e+00 , -2.08038526718274e-01 ,  6.39302084935193e-01 ), (  6.90858888049629e+00 , -2.67413160210852e-01 ,  1.77891673502364e+00 ), (  7.19806687572291e+00 , -3.16977465868230e-01 ,  4.30310082014670e+00 ), (  5.30269892357687e+00 ,  1.14008112991251e+00 ,  3.26017661095153e+00 ), (  4.09161617109911e+00 ,  1.07931010163127e+00 ,  3.60439258538271e+00 ), (  5.87383580089830e+00 ,  2.34422943606168e+00 ,  2.94316256987946e+00 ), (  6.32195885725394e+00 ,  4.64361720415354e+00 ,  2.47418272460023e+00 ), (  3.90567205367299e+00 ,  3.68544773806702e+00 ,  2.03016852186817e+00 ), (  2.93268281136820e+00 ,  4.11879068492859e+00 ,  2.57740176303482e+00 ), (  3.81729481803385e+00 ,  3.24362956757695e+00 ,  7.83851504333612e-01 ), (  3.04747903331039e+00 ,  2.73696896534939e+00 , -1.57073080007172e+00 ), (  1.65396333263660e+00 ,  2.17247726397858e+00 ,  5.62165548513518e-01 ), (  4.23521388528606e-01 ,  2.41894430151896e+00 ,  5.75950625971697e-01 ), (  1.99311608582322e+00 ,  9.90199051696574e-01 ,  1.06367201984294e+00 ), (  2.01680338046171e+00 , -1.21223568884505e+00 ,  2.02283283252712e+00 ), (  4.93808034160097e-01 ,  5.72993835971817e-01 ,  3.01393345288970e+00 ), ( -6.88662587998284e-01 ,  3.95918192665841e-01 ,  3.20169068362452e+00 ), (  1.26635477965548e+00 ,  1.30187324469163e+00 ,  3.82424695383716e+00 ), (  2.07404053461264e+00 ,  2.57688712080968e+00 ,  5.62064859626823e+00 ), ( -3.48558593657292e-01 ,  2.92052275044325e+00 ,  4.98852936958222e+00 ), ( -1.18494438730352e+00 ,  3.01232192646286e+00 ,  5.89678837558287e+00 ), ( -3.82031156858473e-01 ,  3.70595325652449e+00 ,  3.87941525332713e+00 ), ( -7.75724578277943e-01 ,  5.37503362331272e+00 ,  2.40305527265532e+00 ), ( -2.70209499872166e+00 ,  3.89870972838548e+00 ,  2.94981515235484e+00 ), ( -3.85031539488578e+00 ,  4.39752396086661e+00 ,  2.87664446547849e+00 ), ( -2.54961340194866e+00 ,  2.62499747935017e+00 ,  2.51165499898903e+00 ), ( -3.40254592892452e+00 ,  7.87406560318845e-01 ,  1.02115353786208e+00 ), ( -4.34988426197066e+00 ,  1.12609529023666e+00 ,  3.21267021376405e+00 ), ( -5.52818410245595e+00 ,  9.52475756759381e-01 ,  3.35258900168917e+00 ), ( -3.48967682710215e+00 ,  6.30399451503332e-01 ,  4.18272475841816e+00 ), ( -2.45559456164414e+00 , -4.43400967147330e-01 ,  6.12152159674384e+00 ), ( -4.45576920560752e+00 ,  1.02426657962806e+00 ,  6.42056745600434e+00 ), ( -5.32861886629457e+00 ,  5.86034952743163e-01 ,  7.17434322479267e+00 ), ( -6.29032700928911e+00 ,  3.54932513442409e+00 ,  6.69034378166972e+00 ), ( -6.93486068920707e+00 ,  4.31932430953635e+00 ,  7.41926845519418e+00 ), ( -6.77302490714592e+00 ,  3.20631151044426e+00 ,  5.49498208896643e+00 ), ( -4.07615456438687e+00 ,  2.28779240614049e+00 ,  6.46797298710144e+00 ), ( -4.05359381249230e+00 ,  4.48288263090664e+00 ,  7.26230030181591e+00 ) }
+colvars: Step 1, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 1, atom_groups_ids[size = 0] = 
+colvars: Step 1, atom_groups_refcount[size = 0] = 
+colvars: Step 1, atom_groups_masses[size = 0] = 
+colvars: Step 1, atom_groups_charges[size = 0] = 
+colvars: Step 1, atom_groups_coms[size = 0] = 
+colvars: Step 1, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 1, volmaps_ids[size = 0] = 
+colvars: Step 1, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 1
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   [2/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = fitting, cvc = 0
+colvars:   Calculating colvar "fitting", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar components.
+colvars:   [1/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = main, cvc = 0
+colvars:   Calculating colvar "main", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:     Colvar component no. 1 within colvar "one" has value (  9.99574076610406e-01 ,  2.05778482923715e-02 ,  1.42220726691057e-02 , -1.50316392022050e-02 ).
+colvars:   Calculating gradients of colvar "one".
+colvars:     Calculating fit gradients.
+colvars:     Colvar component no. 1 within colvar "main" has value (  7.00362726026759e+00 , -4.79948043077682e-01 , -6.79266563863866e-01 ,  6.18205698414471e+00 , -1.31168448775211e-01 ,  3.03987184776319e+00 ,  5.23330761990903e+00 ,  3.60157684972257e+00 ,  2.87823778366063e+00 ,  2.65735869663073e+00 ,  3.20810536092089e+00 , -6.18621047542894e-02 ,  1.11563723650084e+00 ,  1.72500211377211e-02 ,  1.68771242079374e+00 ,  8.02059211840067e-01 ,  1.87550019161783e+00 ,  5.08797136205726e+00 , -1.45082032550996e+00 ,  4.62175338509398e+00 ,  3.53071824705358e+00 , -3.73779980905316e+00 ,  1.87724852449342e+00 ,  2.08367755150697e+00 , -3.74839036888653e+00 ,  1.02520373592432e-01 ,  5.46548882618505e+00 , -4.91096021771450e+00 ,  3.24745346555996e+00 ,  7.21736102186941e+00 ).
+colvars:   Calculating gradients of colvar "main".
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating gradients of colvar "main".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:   Done calculating colvar "main".
+colvars:     Colvar component no. 1 within colvar "fitting" has value (  8.42027508747908e+00 ,  4.22069524484729e-02 , -7.45599564775393e-01 ,  7.00362726026759e+00 , -4.79948043077682e-01 , -6.79266563863866e-01 ,  7.03906842315129e+00 , -2.00683318530416e+00 , -1.03762574157557e+00 ,  6.23774818242220e+00 , -2.51240804935942e-01 ,  6.26743630924782e-01 ,  5.02843811157766e+00 , -2.08038526718274e-01 ,  6.39302084935193e-01 ,  6.90858888049629e+00 , -2.67413160210852e-01 ,  1.77891673502364e+00 ,  6.18205698414471e+00 , -1.31168448775211e-01 ,  3.03987184776319e+00 ,  7.19806687572291e+00 , -3.16977465868230e-01 ,  4.30310082014670e+00 ,  5.30269892357687e+00 ,  1.14008112991251e+00 ,  3.26017661095153e+00 ,  4.09161617109911e+00 ,  1.07931010163127e+00 ,  3.60439258538271e+00 ,  5.87383580089830e+00 ,  2.34422943606168e+00 ,  2.94316256987946e+00 ,  5.23330761990903e+00 ,  3.60157684972257e+00 ,  2.87823778366063e+00 ,  6.32195885725394e+00 ,  4.64361720415354e+00 ,  2.47418272460023e+00 ,  3.90567205367299e+00 ,  3.68544773806702e+00 ,  2.03016852186817e+00 ,  2.93268281136820e+00 ,  4.11879068492859e+00 ,  2.57740176303482e+00 ,  3.81729481803385e+00 ,  3.24362956757695e+00 ,  7.83851504333612e-01 ,  2.65735869663073e+00 ,  3.20810536092089e+00 , -6.18621047542894e-02 ,  3.04747903331039e+00 ,  2.73696896534939e+00 , -1.57073080007172e+00 ,  1.65396333263660e+00 ,  2.17247726397858e+00 ,  5.62165548513518e-01 ,  4.23521388528606e-01 ,  2.41894430151896e+00 ,  5.75950625971697e-01 ,  1.99311608582322e+00 ,  9.90199051696574e-01 ,  1.06367201984294e+00 ,  1.11563723650084e+00 ,  1.72500211377211e-02 ,  1.68771242079374e+00 ,  2.01680338046171e+00 , -1.21223568884505e+00 ,  2.02283283252712e+00 ,  4.93808034160097e-01 ,  5.72993835971817e-01 ,  3.01393345288970e+00 , -6.88662587998284e-01 ,  3.95918192665841e-01 ,  3.20169068362452e+00 ,  1.26635477965548e+00 ,  1.30187324469163e+00 ,  3.82424695383716e+00 ,  8.02059211840067e-01 ,  1.87550019161783e+00 ,  5.08797136205726e+00 ,  2.07404053461264e+00 ,  2.57688712080968e+00 ,  5.62064859626823e+00 , -3.48558593657292e-01 ,  2.92052275044325e+00 ,  4.98852936958222e+00 , -1.18494438730352e+00 ,  3.01232192646286e+00 ,  5.89678837558287e+00 , -3.82031156858473e-01 ,  3.70595325652449e+00 ,  3.87941525332713e+00 , -1.45082032550996e+00 ,  4.62175338509398e+00 ,  3.53071824705358e+00 , -7.75724578277943e-01 ,  5.37503362331272e+00 ,  2.40305527265532e+00 , -2.70209499872166e+00 ,  3.89870972838548e+00 ,  2.94981515235484e+00 , -3.85031539488578e+00 ,  4.39752396086661e+00 ,  2.87664446547849e+00 , -2.54961340194866e+00 ,  2.62499747935017e+00 ,  2.51165499898903e+00 , -3.73779980905316e+00 ,  1.87724852449342e+00 ,  2.08367755150697e+00 , -3.40254592892452e+00 ,  7.87406560318845e-01 ,  1.02115353786208e+00 , -4.34988426197066e+00 ,  1.12609529023666e+00 ,  3.21267021376405e+00 , -5.52818410245595e+00 ,  9.52475756759381e-01 ,  3.35258900168917e+00 , -3.48967682710215e+00 ,  6.30399451503332e-01 ,  4.18272475841816e+00 , -3.74839036888653e+00 ,  1.02520373592432e-01 ,  5.46548882618505e+00 , -2.45559456164414e+00 , -4.43400967147330e-01 ,  6.12152159674384e+00 , -4.45576920560752e+00 ,  1.02426657962806e+00 ,  6.42056745600434e+00 , -5.32861886629457e+00 ,  5.86034952743163e-01 ,  7.17434322479267e+00 , -6.29032700928911e+00 ,  3.54932513442409e+00 ,  6.69034378166972e+00 , -6.93486068920707e+00 ,  4.31932430953635e+00 ,  7.41926845519418e+00 , -6.77302490714592e+00 ,  3.20631151044426e+00 ,  5.49498208896643e+00 , -4.07615456438687e+00 ,  2.28779240614049e+00 ,  6.46797298710144e+00 , -4.91096021771450e+00 ,  3.24745346555996e+00 ,  7.21736102186941e+00 , -4.05359381249230e+00 ,  4.48288263090664e+00 ,  7.26230030181591e+00 ).
+colvars:     ( 0 , 0 , 0 )
+colvars:   Calculating gradients of colvar "fitting".
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating gradients of colvar "fitting".
+colvars:   Done calculating colvar "fitting".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value (  9.99574076610406e-01 ,  2.05778482923715e-02 ,  1.42220726691057e-02 , -1.50316392022050e-02 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "main"'s properties.
+colvars:   Colvar "main" has value (  7.00362726026759e+00 , -4.79948043077682e-01 , -6.79266563863866e-01 ,  6.18205698414471e+00 , -1.31168448775211e-01 ,  3.03987184776319e+00 ,  5.23330761990903e+00 ,  3.60157684972257e+00 ,  2.87823778366063e+00 ,  2.65735869663073e+00 ,  3.20810536092089e+00 , -6.18621047542894e-02 ,  1.11563723650084e+00 ,  1.72500211377211e-02 ,  1.68771242079374e+00 ,  8.02059211840067e-01 ,  1.87550019161783e+00 ,  5.08797136205726e+00 , -1.45082032550996e+00 ,  4.62175338509398e+00 ,  3.53071824705358e+00 , -3.73779980905316e+00 ,  1.87724852449342e+00 ,  2.08367755150697e+00 , -3.74839036888653e+00 ,  1.02520373592432e-01 ,  5.46548882618505e+00 , -4.91096021771450e+00 ,  3.24745346555996e+00 ,  7.21736102186941e+00 ).
+colvars:   Done calculating colvar "main"'s properties.
+colvars:   Calculating colvar "fitting"'s properties.
+colvars:   Colvar "fitting" has value (  8.42027508747908e+00 ,  4.22069524484729e-02 , -7.45599564775393e-01 ,  7.00362726026759e+00 , -4.79948043077682e-01 , -6.79266563863866e-01 ,  7.03906842315129e+00 , -2.00683318530416e+00 , -1.03762574157557e+00 ,  6.23774818242220e+00 , -2.51240804935942e-01 ,  6.26743630924782e-01 ,  5.02843811157766e+00 , -2.08038526718274e-01 ,  6.39302084935193e-01 ,  6.90858888049629e+00 , -2.67413160210852e-01 ,  1.77891673502364e+00 ,  6.18205698414471e+00 , -1.31168448775211e-01 ,  3.03987184776319e+00 ,  7.19806687572291e+00 , -3.16977465868230e-01 ,  4.30310082014670e+00 ,  5.30269892357687e+00 ,  1.14008112991251e+00 ,  3.26017661095153e+00 ,  4.09161617109911e+00 ,  1.07931010163127e+00 ,  3.60439258538271e+00 ,  5.87383580089830e+00 ,  2.34422943606168e+00 ,  2.94316256987946e+00 ,  5.23330761990903e+00 ,  3.60157684972257e+00 ,  2.87823778366063e+00 ,  6.32195885725394e+00 ,  4.64361720415354e+00 ,  2.47418272460023e+00 ,  3.90567205367299e+00 ,  3.68544773806702e+00 ,  2.03016852186817e+00 ,  2.93268281136820e+00 ,  4.11879068492859e+00 ,  2.57740176303482e+00 ,  3.81729481803385e+00 ,  3.24362956757695e+00 ,  7.83851504333612e-01 ,  2.65735869663073e+00 ,  3.20810536092089e+00 , -6.18621047542894e-02 ,  3.04747903331039e+00 ,  2.73696896534939e+00 , -1.57073080007172e+00 ,  1.65396333263660e+00 ,  2.17247726397858e+00 ,  5.62165548513518e-01 ,  4.23521388528606e-01 ,  2.41894430151896e+00 ,  5.75950625971697e-01 ,  1.99311608582322e+00 ,  9.90199051696574e-01 ,  1.06367201984294e+00 ,  1.11563723650084e+00 ,  1.72500211377211e-02 ,  1.68771242079374e+00 ,  2.01680338046171e+00 , -1.21223568884505e+00 ,  2.02283283252712e+00 ,  4.93808034160097e-01 ,  5.72993835971817e-01 ,  3.01393345288970e+00 , -6.88662587998284e-01 ,  3.95918192665841e-01 ,  3.20169068362452e+00 ,  1.26635477965548e+00 ,  1.30187324469163e+00 ,  3.82424695383716e+00 ,  8.02059211840067e-01 ,  1.87550019161783e+00 ,  5.08797136205726e+00 ,  2.07404053461264e+00 ,  2.57688712080968e+00 ,  5.62064859626823e+00 , -3.48558593657292e-01 ,  2.92052275044325e+00 ,  4.98852936958222e+00 , -1.18494438730352e+00 ,  3.01232192646286e+00 ,  5.89678837558287e+00 , -3.82031156858473e-01 ,  3.70595325652449e+00 ,  3.87941525332713e+00 , -1.45082032550996e+00 ,  4.62175338509398e+00 ,  3.53071824705358e+00 , -7.75724578277943e-01 ,  5.37503362331272e+00 ,  2.40305527265532e+00 , -2.70209499872166e+00 ,  3.89870972838548e+00 ,  2.94981515235484e+00 , -3.85031539488578e+00 ,  4.39752396086661e+00 ,  2.87664446547849e+00 , -2.54961340194866e+00 ,  2.62499747935017e+00 ,  2.51165499898903e+00 , -3.73779980905316e+00 ,  1.87724852449342e+00 ,  2.08367755150697e+00 , -3.40254592892452e+00 ,  7.87406560318845e-01 ,  1.02115353786208e+00 , -4.34988426197066e+00 ,  1.12609529023666e+00 ,  3.21267021376405e+00 , -5.52818410245595e+00 ,  9.52475756759381e-01 ,  3.35258900168917e+00 , -3.48967682710215e+00 ,  6.30399451503332e-01 ,  4.18272475841816e+00 , -3.74839036888653e+00 ,  1.02520373592432e-01 ,  5.46548882618505e+00 , -2.45559456164414e+00 , -4.43400967147330e-01 ,  6.12152159674384e+00 , -4.45576920560752e+00 ,  1.02426657962806e+00 ,  6.42056745600434e+00 , -5.32861886629457e+00 ,  5.86034952743163e-01 ,  7.17434322479267e+00 , -6.29032700928911e+00 ,  3.54932513442409e+00 ,  6.69034378166972e+00 , -6.93486068920707e+00 ,  4.31932430953635e+00 ,  7.41926845519418e+00 , -6.77302490714592e+00 ,  3.20631151044426e+00 ,  5.49498208896643e+00 , -4.07615456438687e+00 ,  2.28779240614049e+00 ,  6.46797298710144e+00 , -4.91096021771450e+00 ,  3.24745346555996e+00 ,  7.21736102186941e+00 , -4.05359381249230e+00 ,  4.48288263090664e+00 ,  7.26230030181591e+00 ).
+colvars:   Done calculating colvar "fitting"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( -0.321564 , 16.9819 , 17.1859 , 18.1247 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( -0.321564 , 16.9819 , 17.1859 , 18.1247 ) to colvar "one".
+colvars: Adding total bias energy: 11.4044
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "main".
+colvars:   Done updating colvar "main".
+colvars:   Updating colvar "fitting".
+colvars:   Done updating colvar "fitting".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( -0.321564 , 16.9819 , 17.1859 , 18.1247 )
+colvars:   Applying force on main group :
+colvars:   ( -0.0912787 , 0.387178 , -0.469438 )
+colvars:   ( 0.0145922 , 0.0456048 , -0.305129 )
+colvars:   ( -0.0458554 , 0.102118 , 0.0908979 )
+colvars:   ( -0.115858 , 0.302319 , 0.0729669 )
+colvars:   ( -0.0219428 , 0.121167 , -0.212198 )
+colvars:   ( 0.083524 , -0.219922 , -0.0456155 )
+colvars:   ( 0.0082118 , -0.109708 , 0.307032 )
+colvars:   ( -0.0487751 , 0.0750392 , 0.215444 )
+colvars:   ( 0.0805998 , -0.231596 , 0.0244957 )
+colvars:   ( 0.136782 , -0.472199 , 0.321545 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.0242477 , -0.0994947 , 0.0942202 )
+colvars:   ( 0.0197636 , -0.0822787 , 0.081522 )
+colvars:   ( 0.0264136 , -0.0972997 , 0.0583864 )
+colvars:   ( 0.0122549 , -0.0562266 , 0.0713435 )
+colvars:   ( 0.0123936 , -0.053898 , 0.0603111 )
+colvars:   ( 0.00549001 , -0.0358637 , 0.0745845 )
+colvars:   ( -0.00255532 , -0.00918127 , 0.0685958 )
+colvars:   ( -0.00858663 , 0.00815197 , 0.0747659 )
+colvars:   ( -0.00205062 , -0.00358459 , 0.0399413 )
+colvars:   ( -0.00573267 , 0.00898459 , 0.0357727 )
+colvars:   ( 0.00280516 , -0.0136319 , 0.0193713 )
+colvars:   ( 0.00421382 , -0.0110156 , -0.00868052 )
+colvars:   ( 0.00924091 , -0.0222964 , -0.0264666 )
+colvars:   ( 0.00880524 , -0.0238285 , -0.0149042 )
+colvars:   ( 0.00672045 , -0.0134897 , -0.0301295 )
+colvars:   ( 0.0150576 , -0.0465389 , -0.00236712 )
+colvars:   ( 0.0196922 , -0.0603288 , -0.00522859 )
+colvars:   ( 0.0275473 , -0.0878823 , 0.00661567 )
+colvars:   ( 0.0142198 , -0.0466104 , 0.00839006 )
+colvars:   ( 0.0141681 , -0.0435921 , -0.00301635 )
+colvars:   ( 0.00921461 , -0.0371037 , 0.0329854 )
+colvars:   ( 0.0030257 , -0.0213728 , 0.0475234 )
+colvars:   ( -0.000986126 , -0.0158418 , 0.0755784 )
+colvars:   ( -0.0038424 , 0.0038615 , 0.0326038 )
+colvars:   ( -0.00592522 , 0.0109937 , 0.0301569 )
+colvars:   ( -0.00729812 , 0.0174917 , 0.0213701 )
+colvars:   ( -0.0132295 , 0.0403271 , 0.00432209 )
+colvars:   ( -0.0161591 , 0.0513892 , -0.00323396 )
+colvars:   ( -0.00967789 , 0.0356052 , -0.0212125 )
+colvars:   ( -0.0137034 , 0.0498583 , -0.0278117 )
+colvars:   ( -0.00190789 , 0.0149632 , -0.0359009 )
+colvars:   ( 0.00244756 , 0.00726349 , -0.0595916 )
+colvars:   ( 0.0106906 , -0.015274 , -0.0726241 )
+colvars:   ( 0.0044053 , -0.000297824 , -0.0538682 )
+colvars:   ( 0.00339644 , 0.00666896 , -0.0690768 )
+colvars:   ( 0.00709322 , -0.014361 , -0.0313096 )
+colvars:   ( 0.00850598 , -0.0210284 , -0.0223442 )
+colvars:   ( 0.0129336 , -0.0407998 , 0.00126359 )
+colvars:   ( 0.000419979 , 0.00216349 , -0.0138874 )
+colvars:   ( 0.000329655 , 0.0039021 , -0.0197005 )
+colvars:   ( -0.00660377 , 0.0206837 , -5.32553e-05 )
+colvars:   ( -0.0147996 , 0.0443218 , 0.00799532 )
+colvars:   ( -0.0206544 , 0.0573951 , 0.0289684 )
+colvars:   ( -0.0189875 , 0.0632816 , -0.0153681 )
+colvars:   ( -0.0227038 , 0.0752357 , -0.0166529 )
+colvars:   ( -0.0167393 , 0.0728312 , -0.0815967 )
+colvars:   ( -0.0197909 , 0.0870392 , -0.100188 )
+colvars:   ( -0.00851097 , 0.0471709 , -0.0819763 )
+colvars:   ( -0.0185701 , 0.066731 , -0.0343585 )
+colvars:   ( -0.0222411 , 0.0840279 , -0.0575417 )
+colvars:   ( -0.0242402 , 0.0927787 , -0.0674981 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 1.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: colvarmodule::end_of_step(), step = 1.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "main".
+colvars:   End of step for colvar "fitting".
+colvars: ----------------------------------------------------------------------
+colvars: Step 1, atoms_new_colvar_forces = { ( -7.15151729651260e-02 ,  3.04899243481533e-01 , -3.87916030963302e-01 ), (  1.20368649362899e-02 ,  3.64235792090596e-02 , -2.36533693202075e-01 ), ( -4.16415878718478e-02 ,  9.11022438626934e-02 ,  8.22174068287411e-02 ), ( -9.61659395369152e-02 ,  2.41989972764637e-01 ,  6.77382993270643e-02 ), ( -1.89170945988754e-02 ,  9.97945490695020e-02 , -1.64675032270572e-01 ), (  7.02945076928405e-02 , -1.79595291976670e-01 , -4.12934261331383e-02 ), (  1.06593636141036e-02 , -1.02444767354498e-01 ,  2.47440239914315e-01 ), ( -4.02691431255613e-02 ,  5.40107887471147e-02 ,  1.93099494398337e-01 ), (  6.58001964113642e-02 , -1.87274572435745e-01 ,  3.24910083791860e-02 ), (  1.14541196581312e-01 , -3.88171056981776e-01 ,  2.64003649424930e-01 ), (  2.42477192528996e-02 , -9.94947081114131e-02 ,  9.42201611607529e-02 ), (  2.64136166976736e-02 , -9.72996799526701e-02 ,  5.83863996262244e-02 ), (  1.22548721116594e-02 , -5.62266396301048e-02 ,  7.13435168350051e-02 ), (  1.23936399651521e-02 , -5.38979530864836e-02 ,  6.03110988177678e-02 ), (  5.49001413551297e-03 , -3.58637287706379e-02 ,  7.45844785550286e-02 ), ( -8.58662775485298e-03 ,  8.15197217862955e-03 ,  7.47658701006714e-02 ), ( -2.05061868858449e-03 , -3.58458690191429e-03 ,  3.99413123521106e-02 ), ( -5.73267269837427e-03 ,  8.98459258558919e-03 ,  3.57726717890164e-02 ), (  2.80515992656613e-03 , -1.36318939949399e-02 ,  1.93713053854992e-02 ), (  9.24091216374164e-03 , -2.22963827594714e-02 , -2.64665663613212e-02 ), (  8.80524457636114e-03 , -2.38284772346292e-02 , -1.49041760335850e-02 ), (  6.72044863046050e-03 , -1.34897386302215e-02 , -3.01294931954585e-02 ), (  1.50576435827247e-02 , -4.65389127767602e-02 , -2.36711837470063e-03 ), (  2.75472753380666e-02 , -8.78822788846253e-02 ,  6.61567117283608e-03 ), (  1.42197676549019e-02 , -4.66103962861243e-02 ,  8.39005985454352e-03 ), (  1.41681378086040e-02 , -4.35920831820608e-02 , -3.01634853592154e-03 ), (  9.21461496103597e-03 , -3.71036824034249e-02 ,  3.29854494207997e-02 ), ( -9.86126451234636e-04 , -1.58417642622825e-02 ,  7.55784048787670e-02 ), ( -3.84239612560993e-03 ,  3.86150425286693e-03 ,  3.26037689714234e-02 ), ( -5.92521514581768e-03 ,  1.09937156748894e-02 ,  3.01569322569409e-02 ), ( -7.29812275527947e-03 ,  1.74916709978540e-02 ,  2.13701287787168e-02 ), ( -1.61590546113848e-02 ,  5.13892040394262e-02 , -3.23396497301815e-03 ), ( -9.67788551506929e-03 ,  3.56052475625837e-02 , -2.12124757482175e-02 ), ( -1.37034108862765e-02 ,  4.98582644999593e-02 , -2.78117321811795e-02 ), ( -1.90789273977489e-03 ,  1.49631727913749e-02 , -3.59009302348894e-02 ), (  1.06906045511525e-02 , -1.52740011368780e-02 , -7.26241198821211e-02 ), (  4.40529849774725e-03 , -2.97823815696022e-04 , -5.38681586639291e-02 ), (  3.39643922578235e-03 ,  6.66896241573230e-03 , -6.90768027297062e-02 ), (  7.09321783492851e-03 , -1.43609832339387e-02 , -3.13096039888957e-02 ), (  1.29336183664370e-02 , -4.07998296242983e-02 ,  1.26359385658362e-03 ), (  4.19979277285392e-04 ,  2.16348662453615e-03 , -1.38873734861057e-02 ), (  3.29655166819156e-04 ,  3.90209739378588e-03 , -1.97005199557689e-02 ), ( -6.60377269842420e-03 ,  2.06837283573336e-02 , -5.32553285992549e-05 ), ( -2.06544209370330e-02 ,  5.73950938853213e-02 ,  2.89683973885608e-02 ), ( -1.89875466809821e-02 ,  6.32816036261560e-02 , -1.53681222592533e-02 ), ( -2.27038413337324e-02 ,  7.52356909090834e-02 , -1.66528519569391e-02 ), ( -1.67393048554064e-02 ,  7.28311918128840e-02 , -8.15966907597996e-02 ), ( -1.97909234720973e-02 ,  8.70391604498609e-02 , -1.00187941489201e-01 ), ( -8.51097375894001e-03 ,  4.71708543895567e-02 , -8.19762682790733e-02 ), ( -1.85700756693449e-02 ,  6.67309773118485e-02 , -3.43585040385876e-02 ), ( -2.42401880848779e-02 ,  9.27786645334536e-02 , -6.74981184484641e-02 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 1, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 1, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: getnumatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: Executing script function "cv_getnumatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: getnumactiveatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: Executing script function "cv_getnumactiveatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: getnumactiveatomgroups
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: Executing script function "cv_getnumactiveatomgroups"
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 2
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 2, atoms_ids[size = 51] = { 3, 13, 23, 33, 43, 53, 63, 73, 83, 98, 0, 5, 9, 10, 11, 15, 19, 20, 21, 25, 29, 30, 31, 35, 39, 40, 41, 45, 49, 50, 51, 55, 59, 60, 61, 65, 69, 70, 71, 75, 79, 80, 81, 85, 89, 90, 91, 92, 93, 96, 100 }
+colvars: Step 2, atoms_refcount[size = 51] = { 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2 }
+colvars: Step 2, atoms_masses[size = 51] = { 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011 }
+colvars: Step 2, atoms_charges[size = 51] = { -0.1, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, -0.62, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, -0.27 }
+colvars: Step 2, atoms_positions[size = 51] = { (  7.00115718441668e+00 , -4.83611297336880e-01 , -6.72765244765201e-01 ), (  6.17957103044951e+00 , -1.29090027720781e-01 ,  3.04251066705877e+00 ), (  5.23075409103038e+00 ,  3.59958849486193e+00 ,  2.87914763756514e+00 ), (  2.66011006332662e+00 ,  3.20112702327162e+00 , -6.86039679839120e-02 ), (  1.12203654296500e+00 ,  1.47198392696820e-02 ,  1.68716962020504e+00 ), (  8.08614168094073e-01 ,  1.88136200402660e+00 ,  5.08537908504189e+00 ), ( -1.45631333070178e+00 ,  4.61458666831528e+00 ,  3.53260722454383e+00 ), ( -3.73244703150236e+00 ,  1.88635799703336e+00 ,  2.08120743477195e+00 ), ( -3.75585713524412e+00 ,  1.04512093113194e-01 ,  5.46866656362123e+00 ), ( -4.91328756573380e+00 ,  3.24679031579868e+00 ,  7.21657284208710e+00 ), (  8.41256788777108e+00 ,  4.24635905079927e-02 , -7.47486558445232e-01 ), (  7.03874068577826e+00 , -2.01025510317951e+00 , -1.03299547241448e+00 ), (  6.24395343138056e+00 , -2.51572533939029e-01 ,  6.35983258347552e-01 ), (  5.02227513144912e+00 , -2.08619613960314e-01 ,  6.45415745056365e-01 ), (  6.90700754434829e+00 , -2.68453533493654e-01 ,  1.78542427350977e+00 ), (  7.19403180126243e+00 , -3.17369471334157e-01 ,  4.30319011139727e+00 ), (  5.30462827218538e+00 ,  1.13372558370830e+00 ,  3.26693952393414e+00 ), (  4.08838090315027e+00 ,  1.07655770981003e+00 ,  3.60860964154594e+00 ), (  5.87394056151019e+00 ,  2.33800390467119e+00 ,  2.95024243297848e+00 ), (  6.32630859443884e+00 ,  4.63548709472908e+00 ,  2.47114223872092e+00 ), (  3.90152849281553e+00 ,  3.69480957847571e+00 ,  2.02630386391081e+00 ), (  2.92849831508795e+00 ,  4.11702349788774e+00 ,  2.57103427137554e+00 ), (  3.81752464560741e+00 ,  3.24383975556125e+00 ,  7.83680313043258e-01 ), (  3.04891804402846e+00 ,  2.73308389574671e+00 , -1.57998249483723e+00 ), (  1.64933174748350e+00 ,  2.16481814015785e+00 ,  5.69609797184805e-01 ), (  4.24916313956642e-01 ,  2.42604965586234e+00 ,  5.70944813949882e-01 ), (  1.98622597538689e+00 ,  9.97641377339547e-01 ,  1.06028217395022e+00 ), (  2.01639426111517e+00 , -1.20568532299634e+00 ,  2.02326919524489e+00 ), (  4.98102959782204e-01 ,  5.80680270274871e-01 ,  3.01309200849258e+00 ), ( -6.84829291497321e-01 ,  3.90834420438205e-01 ,  3.19686552659774e+00 ), (  1.27432231396954e+00 ,  1.30473171683050e+00 ,  3.82336625650493e+00 ), (  2.07183047547458e+00 ,  2.58032349804030e+00 ,  5.62056855348324e+00 ), ( -3.51850133553694e-01 ,  2.92077539005237e+00 ,  4.98737441346762e+00 ), ( -1.18279533646316e+00 ,  3.01571408162175e+00 ,  5.89917351325073e+00 ), ( -3.87791450499550e-01 ,  3.70427931084891e+00 ,  3.87473956269402e+00 ), ( -7.71526002767185e-01 ,  5.37658752659327e+00 ,  2.40420137399517e+00 ), ( -2.70490400268646e+00 ,  3.89833545881460e+00 ,  2.94597232234461e+00 ), ( -3.85265546184646e+00 ,  4.40316903063526e+00 ,  2.87070388665419e+00 ), ( -2.55585427163053e+00 ,  2.62089124918333e+00 ,  2.50850455644648e+00 ), ( -3.40440943481119e+00 ,  7.90658441447400e-01 ,  1.01491048903463e+00 ), ( -4.34244354382288e+00 ,  1.12118204300755e+00 ,  3.21350099407044e+00 ), ( -5.52935900934581e+00 ,  9.45033098508531e-01 ,  3.35104292672649e+00 ), ( -3.48508585009221e+00 ,  6.29276686111415e-01 ,  4.17783435928156e+00 ), ( -2.44524700543161e+00 , -4.36558136521221e-01 ,  6.12526250140405e+00 ), ( -4.45856864052754e+00 ,  1.01875249344832e+00 ,  6.41864175829419e+00 ), ( -5.32721502990005e+00 ,  5.89231521263039e-01 ,  7.17652520662030e+00 ), ( -6.29284729365068e+00 ,  3.54732601205136e+00 ,  6.69279341387888e+00 ), ( -6.92912797439636e+00 ,  4.31546587219537e+00 ,  7.41851718685831e+00 ), ( -6.76637822708340e+00 ,  3.20729201072888e+00 ,  5.49814050154377e+00 ), ( -4.07642575952408e+00 ,  2.29037016877803e+00 ,  6.47114962291977e+00 ), ( -4.05851409025195e+00 ,  4.48540809625428e+00 ,  7.26245000999439e+00 ) }
+colvars: Step 2, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 2, atom_groups_ids[size = 0] = 
+colvars: Step 2, atom_groups_refcount[size = 0] = 
+colvars: Step 2, atom_groups_masses[size = 0] = 
+colvars: Step 2, atom_groups_charges[size = 0] = 
+colvars: Step 2, atom_groups_coms[size = 0] = 
+colvars: Step 2, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 2, volmaps_ids[size = 0] = 
+colvars: Step 2, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 2
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   [1/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = main, cvc = 0
+colvars:   Calculating colvar "main", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar components.
+colvars:   [3/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = fitting, cvc = 0
+colvars:   Calculating colvar "fitting", components 0 through 1.
+colvars:     Colvar component no. 1 within colvar "main" has value (  7.00115718441668e+00 , -4.83611297336880e-01 , -6.72765244765201e-01 ,  6.17957103044951e+00 , -1.29090027720781e-01 ,  3.04251066705877e+00 ,  5.23075409103038e+00 ,  3.59958849486193e+00 ,  2.87914763756514e+00 ,  2.66011006332662e+00 ,  3.20112702327162e+00 , -6.86039679839120e-02 ,  1.12203654296500e+00 ,  1.47198392696820e-02 ,  1.68716962020504e+00 ,  8.08614168094073e-01 ,  1.88136200402660e+00 ,  5.08537908504189e+00 , -1.45631333070178e+00 ,  4.61458666831528e+00 ,  3.53260722454383e+00 , -3.73244703150236e+00 ,  1.88635799703336e+00 ,  2.08120743477195e+00 , -3.75585713524412e+00 ,  1.04512093113194e-01 ,  5.46866656362123e+00 , -4.91328756573380e+00 ,  3.24679031579868e+00 ,  7.21657284208710e+00 ).
+colvars:   Calculating gradients of colvar "main".
+colvars:   Calculating colvar components.
+colvars:     Done calculating gradients of colvar "main".
+colvars:   Done calculating colvar "main".
+colvars:     Colvar component no. 1 within colvar "one" has value (  9.99576075986331e-01 ,  2.04849722863537e-02 ,  1.41405761102838e-02 , -1.51022625280223e-02 ).
+colvars:   Calculating gradients of colvar "one".
+colvars:     Calculating fit gradients.
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Colvar component no. 1 within colvar "fitting" has value (  8.41256788777108e+00 ,  4.24635905079927e-02 , -7.47486558445232e-01 ,  7.00115718441668e+00 , -4.83611297336880e-01 , -6.72765244765201e-01 ,  7.03874068577826e+00 , -2.01025510317951e+00 , -1.03299547241448e+00 ,  6.24395343138056e+00 , -2.51572533939029e-01 ,  6.35983258347552e-01 ,  5.02227513144912e+00 , -2.08619613960314e-01 ,  6.45415745056365e-01 ,  6.90700754434829e+00 , -2.68453533493654e-01 ,  1.78542427350977e+00 ,  6.17957103044951e+00 , -1.29090027720781e-01 ,  3.04251066705877e+00 ,  7.19403180126243e+00 , -3.17369471334157e-01 ,  4.30319011139727e+00 ,  5.30462827218538e+00 ,  1.13372558370830e+00 ,  3.26693952393414e+00 ,  4.08838090315027e+00 ,  1.07655770981003e+00 ,  3.60860964154594e+00 ,  5.87394056151019e+00 ,  2.33800390467119e+00 ,  2.95024243297848e+00 ,  5.23075409103038e+00 ,  3.59958849486193e+00 ,  2.87914763756514e+00 ,  6.32630859443884e+00 ,  4.63548709472908e+00 ,  2.47114223872092e+00 ,  3.90152849281553e+00 ,  3.69480957847571e+00 ,  2.02630386391081e+00 ,  2.92849831508795e+00 ,  4.11702349788774e+00 ,  2.57103427137554e+00 ,  3.81752464560741e+00 ,  3.24383975556125e+00 ,  7.83680313043258e-01 ,  2.66011006332662e+00 ,  3.20112702327162e+00 , -6.86039679839120e-02 ,  3.04891804402846e+00 ,  2.73308389574671e+00 , -1.57998249483723e+00 ,  1.64933174748350e+00 ,  2.16481814015785e+00 ,  5.69609797184805e-01 ,  4.24916313956642e-01 ,  2.42604965586234e+00 ,  5.70944813949882e-01 ,  1.98622597538689e+00 ,  9.97641377339547e-01 ,  1.06028217395022e+00 ,  1.12203654296500e+00 ,  1.47198392696820e-02 ,  1.68716962020504e+00 ,  2.01639426111517e+00 , -1.20568532299634e+00 ,  2.02326919524489e+00 ,  4.98102959782204e-01 ,  5.80680270274871e-01 ,  3.01309200849258e+00 , -6.84829291497321e-01 ,  3.90834420438205e-01 ,  3.19686552659774e+00 ,  1.27432231396954e+00 ,  1.30473171683050e+00 ,  3.82336625650493e+00 ,  8.08614168094073e-01 ,  1.88136200402660e+00 ,  5.08537908504189e+00 ,  2.07183047547458e+00 ,  2.58032349804030e+00 ,  5.62056855348324e+00 , -3.51850133553694e-01 ,  2.92077539005237e+00 ,  4.98737441346762e+00 , -1.18279533646316e+00 ,  3.01571408162175e+00 ,  5.89917351325073e+00 , -3.87791450499550e-01 ,  3.70427931084891e+00 ,  3.87473956269402e+00 , -1.45631333070178e+00 ,  4.61458666831528e+00 ,  3.53260722454383e+00 , -7.71526002767185e-01 ,  5.37658752659327e+00 ,  2.40420137399517e+00 , -2.70490400268646e+00 ,  3.89833545881460e+00 ,  2.94597232234461e+00 , -3.85265546184646e+00 ,  4.40316903063526e+00 ,  2.87070388665419e+00 , -2.55585427163053e+00 ,  2.62089124918333e+00 ,  2.50850455644648e+00 , -3.73244703150236e+00 ,  1.88635799703336e+00 ,  2.08120743477195e+00 , -3.40440943481119e+00 ,  7.90658441447400e-01 ,  1.01491048903463e+00 , -4.34244354382288e+00 ,  1.12118204300755e+00 ,  3.21350099407044e+00 , -5.52935900934581e+00 ,  9.45033098508531e-01 ,  3.35104292672649e+00 , -3.48508585009221e+00 ,  6.29276686111415e-01 ,  4.17783435928156e+00 , -3.75585713524412e+00 ,  1.04512093113194e-01 ,  5.46866656362123e+00 , -2.44524700543161e+00 , -4.36558136521221e-01 ,  6.12526250140405e+00 , -4.45856864052754e+00 ,  1.01875249344832e+00 ,  6.41864175829419e+00 , -5.32721502990005e+00 ,  5.89231521263039e-01 ,  7.17652520662030e+00 , -6.29284729365068e+00 ,  3.54732601205136e+00 ,  6.69279341387888e+00 , -6.92912797439636e+00 ,  4.31546587219537e+00 ,  7.41851718685831e+00 , -6.76637822708340e+00 ,  3.20729201072888e+00 ,  5.49814050154377e+00 , -4.07642575952408e+00 ,  2.29037016877803e+00 ,  6.47114962291977e+00 , -4.91328756573380e+00 ,  3.24679031579868e+00 ,  7.21657284208710e+00 , -4.05851409025195e+00 ,  4.48540809625428e+00 ,  7.26245000999439e+00 ).
+colvars:   Calculating gradients of colvar "fitting".
+colvars:     Done calculating gradients of colvar "fitting".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:   Done calculating colvar "fitting".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value (  9.99576075986331e-01 ,  2.04849722863537e-02 ,  1.41405761102838e-02 , -1.51022625280223e-02 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "main"'s properties.
+colvars:   Colvar "main" has value (  7.00115718441668e+00 , -4.83611297336880e-01 , -6.72765244765201e-01 ,  6.17957103044951e+00 , -1.29090027720781e-01 ,  3.04251066705877e+00 ,  5.23075409103038e+00 ,  3.59958849486193e+00 ,  2.87914763756514e+00 ,  2.66011006332662e+00 ,  3.20112702327162e+00 , -6.86039679839120e-02 ,  1.12203654296500e+00 ,  1.47198392696820e-02 ,  1.68716962020504e+00 ,  8.08614168094073e-01 ,  1.88136200402660e+00 ,  5.08537908504189e+00 , -1.45631333070178e+00 ,  4.61458666831528e+00 ,  3.53260722454383e+00 , -3.73244703150236e+00 ,  1.88635799703336e+00 ,  2.08120743477195e+00 , -3.75585713524412e+00 ,  1.04512093113194e-01 ,  5.46866656362123e+00 , -4.91328756573380e+00 ,  3.24679031579868e+00 ,  7.21657284208710e+00 ).
+colvars:   Done calculating colvar "main"'s properties.
+colvars:   Calculating colvar "fitting"'s properties.
+colvars:   Colvar "fitting" has value (  8.41256788777108e+00 ,  4.24635905079927e-02 , -7.47486558445232e-01 ,  7.00115718441668e+00 , -4.83611297336880e-01 , -6.72765244765201e-01 ,  7.03874068577826e+00 , -2.01025510317951e+00 , -1.03299547241448e+00 ,  6.24395343138056e+00 , -2.51572533939029e-01 ,  6.35983258347552e-01 ,  5.02227513144912e+00 , -2.08619613960314e-01 ,  6.45415745056365e-01 ,  6.90700754434829e+00 , -2.68453533493654e-01 ,  1.78542427350977e+00 ,  6.17957103044951e+00 , -1.29090027720781e-01 ,  3.04251066705877e+00 ,  7.19403180126243e+00 , -3.17369471334157e-01 ,  4.30319011139727e+00 ,  5.30462827218538e+00 ,  1.13372558370830e+00 ,  3.26693952393414e+00 ,  4.08838090315027e+00 ,  1.07655770981003e+00 ,  3.60860964154594e+00 ,  5.87394056151019e+00 ,  2.33800390467119e+00 ,  2.95024243297848e+00 ,  5.23075409103038e+00 ,  3.59958849486193e+00 ,  2.87914763756514e+00 ,  6.32630859443884e+00 ,  4.63548709472908e+00 ,  2.47114223872092e+00 ,  3.90152849281553e+00 ,  3.69480957847571e+00 ,  2.02630386391081e+00 ,  2.92849831508795e+00 ,  4.11702349788774e+00 ,  2.57103427137554e+00 ,  3.81752464560741e+00 ,  3.24383975556125e+00 ,  7.83680313043258e-01 ,  2.66011006332662e+00 ,  3.20112702327162e+00 , -6.86039679839120e-02 ,  3.04891804402846e+00 ,  2.73308389574671e+00 , -1.57998249483723e+00 ,  1.64933174748350e+00 ,  2.16481814015785e+00 ,  5.69609797184805e-01 ,  4.24916313956642e-01 ,  2.42604965586234e+00 ,  5.70944813949882e-01 ,  1.98622597538689e+00 ,  9.97641377339547e-01 ,  1.06028217395022e+00 ,  1.12203654296500e+00 ,  1.47198392696820e-02 ,  1.68716962020504e+00 ,  2.01639426111517e+00 , -1.20568532299634e+00 ,  2.02326919524489e+00 ,  4.98102959782204e-01 ,  5.80680270274871e-01 ,  3.01309200849258e+00 , -6.84829291497321e-01 ,  3.90834420438205e-01 ,  3.19686552659774e+00 ,  1.27432231396954e+00 ,  1.30473171683050e+00 ,  3.82336625650493e+00 ,  8.08614168094073e-01 ,  1.88136200402660e+00 ,  5.08537908504189e+00 ,  2.07183047547458e+00 ,  2.58032349804030e+00 ,  5.62056855348324e+00 , -3.51850133553694e-01 ,  2.92077539005237e+00 ,  4.98737441346762e+00 , -1.18279533646316e+00 ,  3.01571408162175e+00 ,  5.89917351325073e+00 , -3.87791450499550e-01 ,  3.70427931084891e+00 ,  3.87473956269402e+00 , -1.45631333070178e+00 ,  4.61458666831528e+00 ,  3.53260722454383e+00 , -7.71526002767185e-01 ,  5.37658752659327e+00 ,  2.40420137399517e+00 , -2.70490400268646e+00 ,  3.89833545881460e+00 ,  2.94597232234461e+00 , -3.85265546184646e+00 ,  4.40316903063526e+00 ,  2.87070388665419e+00 , -2.55585427163053e+00 ,  2.62089124918333e+00 ,  2.50850455644648e+00 , -3.73244703150236e+00 ,  1.88635799703336e+00 ,  2.08120743477195e+00 , -3.40440943481119e+00 ,  7.90658441447400e-01 ,  1.01491048903463e+00 , -4.34244354382288e+00 ,  1.12118204300755e+00 ,  3.21350099407044e+00 , -5.52935900934581e+00 ,  9.45033098508531e-01 ,  3.35104292672649e+00 , -3.48508585009221e+00 ,  6.29276686111415e-01 ,  4.17783435928156e+00 , -3.75585713524412e+00 ,  1.04512093113194e-01 ,  5.46866656362123e+00 , -2.44524700543161e+00 , -4.36558136521221e-01 ,  6.12526250140405e+00 , -4.45856864052754e+00 ,  1.01875249344832e+00 ,  6.41864175829419e+00 , -5.32721502990005e+00 ,  5.89231521263039e-01 ,  7.17652520662030e+00 , -6.29284729365068e+00 ,  3.54732601205136e+00 ,  6.69279341387888e+00 , -6.92912797439636e+00 ,  4.31546587219537e+00 ,  7.41851718685831e+00 , -6.76637822708340e+00 ,  3.20729201072888e+00 ,  5.49814050154377e+00 , -4.07642575952408e+00 ,  2.29037016877803e+00 ,  6.47114962291977e+00 , -4.91328756573380e+00 ,  3.24679031579868e+00 ,  7.21657284208710e+00 , -4.05851409025195e+00 ,  4.48540809625428e+00 ,  7.26245000999439e+00 ).
+colvars:   Done calculating colvar "fitting"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( -0.317383 , 16.9856 , 17.1892 , 18.1276 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( -0.317383 , 16.9856 , 17.1892 , 18.1276 ) to colvar "one".
+colvars: Adding total bias energy: 11.4086
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "main".
+colvars:   Done updating colvar "main".
+colvars:   Updating colvar "fitting".
+colvars:   Done updating colvar "fitting".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( -0.317383 , 16.9856 , 17.1892 , 18.1276 )
+colvars:   Applying force on main group :
+colvars:   ( -0.091124 , 0.386959 , -0.469762 )
+colvars:   ( 0.0146691 , 0.0453691 , -0.305174 )
+colvars:   ( -0.0458469 , 0.102162 , 0.090916 )
+colvars:   ( -0.115827 , 0.302459 , 0.0727965 )
+colvars:   ( -0.0218867 , 0.121077 , -0.212343 )
+colvars:   ( 0.0835022 , -0.220029 , -0.0454782 )
+colvars:   ( 0.00813549 , -0.109536 , 0.307174 )
+colvars:   ( -0.048817 , 0.0752539 , 0.215389 )
+colvars:   ( 0.0805502 , -0.231606 , 0.0245895 )
+colvars:   ( 0.136645 , -0.472109 , 0.321893 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.0242404 , -0.0994785 , 0.0942791 )
+colvars:   ( 0.0197577 , -0.0822678 , 0.0815733 )
+colvars:   ( 0.0264151 , -0.0973002 , 0.0584427 )
+colvars:   ( 0.012248 , -0.0562158 , 0.0713815 )
+colvars:   ( 0.0123883 , -0.0538885 , 0.0603456 )
+colvars:   ( 0.00548062 , -0.0358515 , 0.0746148 )
+colvars:   ( -0.00256663 , -0.00916782 , 0.0686132 )
+colvars:   ( -0.00860057 , 0.0081667 , 0.0747778 )
+colvars:   ( -0.00205646 , -0.00358005 , 0.0399526 )
+colvars:   ( -0.00573963 , 0.0089911 , 0.0357767 )
+colvars:   ( 0.0028055 , -0.0136375 , 0.0193858 )
+colvars:   ( 0.0042199 , -0.0110304 , -0.00867064 )
+colvars:   ( 0.00925294 , -0.0223213 , -0.0264522 )
+colvars:   ( 0.00881337 , -0.0238438 , -0.0148909 )
+colvars:   ( 0.0067303 , -0.0135079 , -0.0301235 )
+colvars:   ( 0.0150654 , -0.0465513 , -0.00234284 )
+colvars:   ( 0.0197014 , -0.0603408 , -0.00520006 )
+colvars:   ( 0.0275571 , -0.087893 , 0.00665785 )
+colvars:   ( 0.0142236 , -0.0466134 , 0.00841248 )
+colvars:   ( 0.0141736 , -0.0435966 , -0.00299782 )
+colvars:   ( 0.00921202 , -0.0370972 , 0.0330065 )
+colvars:   ( 0.00301748 , -0.0213574 , 0.0475379 )
+colvars:   ( -0.00100091 , -0.0158167 , 0.0755941 )
+colvars:   ( -0.00385036 , 0.00387472 , 0.032605 )
+colvars:   ( -0.00593416 , 0.0110093 , 0.0301533 )
+colvars:   ( -0.00730451 , 0.0174998 , 0.0213654 )
+colvars:   ( -0.0132348 , 0.0403316 , 0.00430525 )
+colvars:   ( -0.0161631 , 0.0513889 , -0.00325476 )
+colvars:   ( -0.0096774 , 0.0356017 , -0.0212309 )
+colvars:   ( -0.0137036 , 0.0498557 , -0.0278383 )
+colvars:   ( -0.00190157 , 0.0149514 , -0.0359114 )
+colvars:   ( 0.00245963 , 0.0072439 , -0.0596021 )
+colvars:   ( 0.0107086 , -0.0153023 , -0.072625 )
+colvars:   ( 0.00441605 , -0.00031281 , -0.0538765 )
+colvars:   ( 0.00340925 , 0.00665107 , -0.0690909 )
+colvars:   ( 0.00710037 , -0.0143685 , -0.0313096 )
+colvars:   ( 0.00851106 , -0.0210302 , -0.022342 )
+colvars:   ( 0.0129357 , -0.0407951 , 0.00127717 )
+colvars:   ( 0.000420014 , 0.00216889 , -0.0138956 )
+colvars:   ( 0.000330068 , 0.00390817 , -0.0197116 )
+colvars:   ( -0.00660857 , 0.0206947 , -6.74622e-05 )
+colvars:   ( -0.0148093 , 0.0443395 , 0.00797068 )
+colvars:   ( -0.0206698 , 0.0574198 , 0.0289413 )
+colvars:   ( -0.0189943 , 0.0632932 , -0.015404 )
+colvars:   ( -0.0227124 , 0.0752503 , -0.0166955 )
+colvars:   ( -0.0167324 , 0.0728193 , -0.0816438 )
+colvars:   ( -0.0197817 , 0.0870227 , -0.100244 )
+colvars:   ( -0.00850116 , 0.0471568 , -0.0820123 )
+colvars:   ( -0.0185724 , 0.0667338 , -0.0343967 )
+colvars:   ( -0.0222404 , 0.0840242 , -0.0575902 )
+colvars:   ( -0.0242373 , 0.0927691 , -0.0675498 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 2.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: colvarmodule::end_of_step(), step = 2.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "main".
+colvars:   End of step for colvar "fitting".
+colvars: ----------------------------------------------------------------------
+colvars: Step 2, atoms_new_colvar_forces = { ( -7.13662406347475e-02 ,  3.04690881238521e-01 , -3.88189014550433e-01 ), (  1.21024777996464e-02 ,  3.62012543772250e-02 , -2.36560385329191e-01 ), ( -4.16270344260805e-02 ,  9.11317483620320e-02 ,  8.22453445505728e-02 ), ( -9.61258643475432e-02 ,  2.42118549983633e-01 ,  6.75964639859510e-02 ), ( -1.88692093361642e-02 ,  9.97197189297282e-02 , -1.64805343769547e-01 ), (  7.02674381185762e-02 , -1.79697300167168e-01 , -4.11729051286209e-02 ), (  1.05951211671063e-02 , -1.02292489843847e-01 ,  2.47571722543744e-01 ), ( -4.03059854417923e-02 ,  5.42236285493406e-02 ,  1.93046549392435e-01 ), (  6.57408551090289e-02 , -1.87266309856294e-01 ,  3.25601520815156e-02 ), (  1.14404466188646e-01 , -3.88084904837303e-01 ,  2.64302707504789e-01 ), (  2.42403744165811e-02 , -9.94785187554915e-02 ,  9.42791291950214e-02 ), (  2.64150718872813e-02 , -9.73002134525345e-02 ,  5.84427219892992e-02 ), (  1.22480322060636e-02 , -5.62157918593996e-02 ,  7.13815477024520e-02 ), (  1.23883380687533e-02 , -5.38885112017688e-02 ,  6.03455655484888e-02 ), (  5.48062002843824e-03 , -3.58514915394607e-02 ,  7.46148407252745e-02 ), ( -8.60056519272734e-03 ,  8.16670443437686e-03 ,  7.47778066468873e-02 ), ( -2.05645685993396e-03 , -3.58005212530679e-03 ,  3.99526483103971e-02 ), ( -5.73963473120446e-03 ,  8.99109627006217e-03 ,  3.57767175444479e-02 ), (  2.80549872017285e-03 , -1.36374684939331e-02 ,  1.93857966829495e-02 ), (  9.25294348776421e-03 , -2.23212932966850e-02 , -2.64521663051807e-02 ), (  8.81336594162522e-03 , -2.38438300993918e-02 , -1.48909470506634e-02 ), (  6.73030250851154e-03 , -1.35078732001586e-02 , -3.01234731955913e-02 ), (  1.50653818005725e-02 , -4.65512686167406e-02 , -2.34284311242762e-03 ), (  2.75570538265062e-02 , -8.78929598017612e-02 ,  6.65785423175934e-03 ), (  1.42236341148245e-02 , -4.66134370995714e-02 ,  8.41248205826075e-03 ), (  1.41735565627240e-02 , -4.35966335485880e-02 , -2.99781666970647e-03 ), (  9.21202377418917e-03 , -3.70972210496742e-02 ,  3.30065277669219e-02 ), ( -1.00090754604269e-03 , -1.58167028261417e-02 ,  7.55940860707059e-02 ), ( -3.85036480540487e-03 ,  3.87472044758625e-03 ,  3.26050293851104e-02 ), ( -5.93416109216629e-03 ,  1.10093226221347e-02 ,  3.01533130775972e-02 ), ( -7.30451303321866e-03 ,  1.74998354864693e-02 ,  2.13654311507231e-02 ), ( -1.61630628639610e-02 ,  5.13889365763393e-02 , -3.25476401672865e-03 ), ( -9.67740222362291e-03 ,  3.56016733585189e-02 , -2.12309147297704e-02 ), ( -1.37036427268514e-02 ,  4.98557230830785e-02 , -2.78383479874705e-02 ), ( -1.90156928795647e-03 ,  1.49514486553429e-02 , -3.59113664694244e-02 ), (  1.07086125914830e-02 , -1.53022610381287e-02 , -7.26250027034179e-02 ), (  4.41605431417831e-03 , -3.12810190896927e-04 , -5.38764592683203e-02 ), (  3.40925420915234e-03 ,  6.65106748886611e-03 , -6.90909274179423e-02 ), (  7.10036528785388e-03 , -1.43684525078162e-02 , -3.13096231913525e-02 ), (  1.29357293014539e-02 , -4.07951303363235e-02 ,  1.27717136871923e-03 ), (  4.20013690039623e-04 ,  2.16888898682387e-03 , -1.38956021720835e-02 ), (  3.30067539764028e-04 ,  3.90817206331382e-03 , -1.97116211345700e-02 ), ( -6.60857296101589e-03 ,  2.06946733874849e-02 , -6.74622074879811e-05 ), ( -2.06697591996960e-02 ,  5.74197879098366e-02 ,  2.89412848935110e-02 ), ( -1.89943446265396e-02 ,  6.32931538792098e-02 , -1.54039897267542e-02 ), ( -2.27123621770474e-02 ,  7.52502973237281e-02 , -1.66954809253169e-02 ), ( -1.67323700772781e-02 ,  7.28193141294979e-02 , -8.16437923409835e-02 ), ( -1.97816905755823e-02 ,  8.70227179902238e-02 , -1.00243802160594e-01 ), ( -8.50116034360863e-03 ,  4.71568068651273e-02 , -8.20123108275631e-02 ), ( -1.85724328597233e-02 ,  6.67337512843182e-02 , -3.43967090628983e-02 ), ( -2.42373452910282e-02 ,  9.27690520615654e-02 , -6.75498229534928e-02 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 2, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 2, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: getnumatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: Executing script function "cv_getnumatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: getnumactiveatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: Executing script function "cv_getnumactiveatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: getnumactiveatomgroups
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: Executing script function "cv_getnumactiveatomgroups"
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 3
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 3, atoms_ids[size = 51] = { 3, 13, 23, 33, 43, 53, 63, 73, 83, 98, 0, 5, 9, 10, 11, 15, 19, 20, 21, 25, 29, 30, 31, 35, 39, 40, 41, 45, 49, 50, 51, 55, 59, 60, 61, 65, 69, 70, 71, 75, 79, 80, 81, 85, 89, 90, 91, 92, 93, 96, 100 }
+colvars: Step 3, atoms_refcount[size = 51] = { 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2 }
+colvars: Step 3, atoms_masses[size = 51] = { 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011 }
+colvars: Step 3, atoms_charges[size = 51] = { -0.1, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, -0.62, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, -0.27 }
+colvars: Step 3, atoms_positions[size = 51] = { (  6.99886728276969e+00 , -4.87982987061699e-01 , -6.66532683547335e-01 ), (  6.17758108066146e+00 , -1.26893480921234e-01 ,  3.04713605434734e+00 ), (  5.22755714450830e+00 ,  3.59807438420110e+00 ,  2.87986798884218e+00 ), (  2.66307180439271e+00 ,  3.19308859627458e+00 , -7.50302924332762e-02 ), (  1.12900600387164e+00 ,  1.29286829059784e-02 ,  1.68721635387416e+00 ), (  8.15515828381665e-01 ,  1.88747703370855e+00 ,  5.08217983711373e+00 ), ( -1.46136070066471e+00 ,  4.60677763489060e+00 ,  3.53450674389551e+00 ), ( -3.72733555981267e+00 ,  1.89478359774488e+00 ,  2.07840355670072e+00 ), ( -3.76290717175077e+00 ,  1.04871473901500e-01 ,  5.47223651723740e+00 ), ( -4.91390314463876e+00 ,  3.24493818534199e+00 ,  7.21576000684478e+00 ), (  8.40492237253135e+00 ,  4.27712319253067e-02 , -7.49608803824418e-01 ), (  7.03892468060191e+00 , -2.01329531121742e+00 , -1.02802195891611e+00 ), (  6.24977958935082e+00 , -2.52993125690519e-01 ,  6.44576573549340e-01 ), (  5.01591595320429e+00 , -2.08738491322465e-01 ,  6.51365661517494e-01 ), (  6.90538109559906e+00 , -2.69181811829325e-01 ,  1.79236023089400e+00 ), (  7.18887325451962e+00 , -3.18193200106808e-01 ,  4.30235579124897e+00 ), (  5.30552869846807e+00 ,  1.12813617822133e+00 ,  3.27330004538718e+00 ), (  4.08643507339333e+00 ,  1.07372712927902e+00 ,  3.61263351469221e+00 ), (  5.87428219672233e+00 ,  2.33045858639836e+00 ,  2.95714950203985e+00 ), (  6.33004183083580e+00 ,  4.62659869385277e+00 ,  2.46797164806167e+00 ), (  3.89874709213175e+00 ,  3.70378155047446e+00 ,  2.02343876738978e+00 ), (  2.92333072881415e+00 ,  4.11579963781292e+00 ,  2.56496367086225e+00 ), (  3.81868969017614e+00 ,  3.24370355222989e+00 ,  7.82467843373265e-01 ), (  3.04935775245423e+00 ,  2.72948534129055e+00 , -1.58745596964098e+00 ), (  1.64231107847575e+00 ,  2.15863124120131e+00 ,  5.75786473915195e-01 ), (  4.27076585293291e-01 ,  2.43324534734030e+00 ,  5.66067315369760e-01 ), (  1.98042856856752e+00 ,  1.00387469872848e+00 ,  1.05723266610113e+00 ), (  2.01589328160856e+00 , -1.19932175120520e+00 ,  2.02325568775390e+00 ), (  5.02872695207554e-01 ,  5.87790193489470e-01 ,  3.01036205034407e+00 ), ( -6.81443806334731e-01 ,  3.85827450014166e-01 ,  3.19255649018736e+00 ), (  1.28185950442151e+00 ,  1.30771005083557e+00 ,  3.82341210218636e+00 ), (  2.06841248664032e+00 ,  2.58347881889303e+00 ,  5.62072595302360e+00 ), ( -3.54737229514580e-01 ,  2.92077622367870e+00 ,  4.98648132547925e+00 ), ( -1.18058258832769e+00 ,  3.01915840075578e+00 ,  5.90116487271335e+00 ), ( -3.94236183041075e-01 ,  3.70184286895944e+00 ,  3.87004727732393e+00 ), ( -7.67377414366297e-01 ,  5.37852278071140e+00 ,  2.40556782958059e+00 ), ( -2.70861215987738e+00 ,  3.89781833954453e+00 ,  2.94245881841917e+00 ), ( -3.85396798482233e+00 ,  4.40887189959543e+00 ,  2.86515994346482e+00 ), ( -2.56239040753395e+00 ,  2.61703873126379e+00 ,  2.50464747702208e+00 ), ( -3.40650119143540e+00 ,  7.94784295107294e-01 ,  1.00825858177204e+00 ), ( -4.33412211420060e+00 ,  1.11541235179303e+00 ,  3.21622883408896e+00 ), ( -5.53124417248555e+00 ,  9.37683090999765e-01 ,  3.34934840914128e+00 ), ( -3.48028712597954e+00 ,  6.29581589471032e-01 ,  4.17168842719766e+00 ), ( -2.43522718314973e+00 , -4.28552224949121e-01 ,  6.12921002549244e+00 ), ( -4.46135408520385e+00 ,  1.01291932684115e+00 ,  6.41734916974178e+00 ), ( -5.32587136941757e+00 ,  5.92489930735439e-01 ,  7.17857924763829e+00 ), ( -6.29513735734330e+00 ,  3.54679917537859e+00 ,  6.69524463354136e+00 ), ( -6.92398573905670e+00 ,  4.31157558405335e+00 ,  7.41789290277433e+00 ), ( -6.76021521001507e+00 ,  3.20799759117973e+00 ,  5.50145895048684e+00 ), ( -4.07778736811767e+00 ,  2.29342320802231e+00 ,  6.47433933868301e+00 ), ( -4.06363344055185e+00 ,  4.48966173936619e+00 ,  7.26346455036435e+00 ) }
+colvars: Step 3, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 3, atom_groups_ids[size = 0] = 
+colvars: Step 3, atom_groups_refcount[size = 0] = 
+colvars: Step 3, atom_groups_masses[size = 0] = 
+colvars: Step 3, atom_groups_charges[size = 0] = 
+colvars: Step 3, atom_groups_coms[size = 0] = 
+colvars: Step 3, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 3, volmaps_ids[size = 0] = 
+colvars: Step 3, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 3
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   [1/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = main, cvc = 0
+colvars:   [3/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = fitting, cvc = 0
+colvars:   Calculating colvar "fitting", components 0 through 1.
+colvars:   Calculating colvar "main", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar components.
+colvars:     Colvar component no. 1 within colvar "main" has value (  6.99886728276969e+00 , -4.87982987061699e-01 , -6.66532683547335e-01 ,  6.17758108066146e+00 , -1.26893480921234e-01 ,  3.04713605434734e+00 ,  5.22755714450830e+00 ,  3.59807438420110e+00 ,  2.87986798884218e+00 ,  2.66307180439271e+00 ,  3.19308859627458e+00 , -7.50302924332762e-02 ,  1.12900600387164e+00 ,  1.29286829059784e-02 ,  1.68721635387416e+00 ,  8.15515828381665e-01 ,  1.88747703370855e+00 ,  5.08217983711373e+00 , -1.46136070066471e+00 ,  4.60677763489060e+00 ,  3.53450674389551e+00 , -3.72733555981267e+00 ,  1.89478359774488e+00 ,  2.07840355670072e+00 , -3.76290717175077e+00 ,  1.04871473901500e-01 ,  5.47223651723740e+00 , -4.91390314463876e+00 ,  3.24493818534199e+00 ,  7.21576000684478e+00 ).
+colvars:   Calculating gradients of colvar "main".
+colvars:     Done calculating gradients of colvar "main".
+colvars:   Done calculating colvar "main".
+colvars:     Colvar component no. 1 within colvar "one" has value (  9.99580256392652e-01 ,  2.03417668466031e-02 ,  1.40469687457128e-02 , -1.51064959740650e-02 ).
+colvars:   Calculating gradients of colvar "one".
+colvars:     Calculating fit gradients.
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Colvar component no. 1 within colvar "fitting" has value (  8.40492237253135e+00 ,  4.27712319253067e-02 , -7.49608803824418e-01 ,  6.99886728276969e+00 , -4.87982987061699e-01 , -6.66532683547335e-01 ,  7.03892468060191e+00 , -2.01329531121742e+00 , -1.02802195891611e+00 ,  6.24977958935082e+00 , -2.52993125690519e-01 ,  6.44576573549340e-01 ,  5.01591595320429e+00 , -2.08738491322465e-01 ,  6.51365661517494e-01 ,  6.90538109559906e+00 , -2.69181811829325e-01 ,  1.79236023089400e+00 ,  6.17758108066146e+00 , -1.26893480921234e-01 ,  3.04713605434734e+00 ,  7.18887325451962e+00 , -3.18193200106808e-01 ,  4.30235579124897e+00 ,  5.30552869846807e+00 ,  1.12813617822133e+00 ,  3.27330004538718e+00 ,  4.08643507339333e+00 ,  1.07372712927902e+00 ,  3.61263351469221e+00 ,  5.87428219672233e+00 ,  2.33045858639836e+00 ,  2.95714950203985e+00 ,  5.22755714450830e+00 ,  3.59807438420110e+00 ,  2.87986798884218e+00 ,  6.33004183083580e+00 ,  4.62659869385277e+00 ,  2.46797164806167e+00 ,  3.89874709213175e+00 ,  3.70378155047446e+00 ,  2.02343876738978e+00 ,  2.92333072881415e+00 ,  4.11579963781292e+00 ,  2.56496367086225e+00 ,  3.81868969017614e+00 ,  3.24370355222989e+00 ,  7.82467843373265e-01 ,  2.66307180439271e+00 ,  3.19308859627458e+00 , -7.50302924332762e-02 ,  3.04935775245423e+00 ,  2.72948534129055e+00 , -1.58745596964098e+00 ,  1.64231107847575e+00 ,  2.15863124120131e+00 ,  5.75786473915195e-01 ,  4.27076585293291e-01 ,  2.43324534734030e+00 ,  5.66067315369760e-01 ,  1.98042856856752e+00 ,  1.00387469872848e+00 ,  1.05723266610113e+00 ,  1.12900600387164e+00 ,  1.29286829059784e-02 ,  1.68721635387416e+00 ,  2.01589328160856e+00 , -1.19932175120520e+00 ,  2.02325568775390e+00 ,  5.02872695207554e-01 ,  5.87790193489470e-01 ,  3.01036205034407e+00 , -6.81443806334731e-01 ,  3.85827450014166e-01 ,  3.19255649018736e+00 ,  1.28185950442151e+00 ,  1.30771005083557e+00 ,  3.82341210218636e+00 ,  8.15515828381665e-01 ,  1.88747703370855e+00 ,  5.08217983711373e+00 ,  2.06841248664032e+00 ,  2.58347881889303e+00 ,  5.62072595302360e+00 , -3.54737229514580e-01 ,  2.92077622367870e+00 ,  4.98648132547925e+00 , -1.18058258832769e+00 ,  3.01915840075578e+00 ,  5.90116487271335e+00 , -3.94236183041075e-01 ,  3.70184286895944e+00 ,  3.87004727732393e+00 , -1.46136070066471e+00 ,  4.60677763489060e+00 ,  3.53450674389551e+00 , -7.67377414366297e-01 ,  5.37852278071140e+00 ,  2.40556782958059e+00 , -2.70861215987738e+00 ,  3.89781833954453e+00 ,  2.94245881841917e+00 , -3.85396798482233e+00 ,  4.40887189959543e+00 ,  2.86515994346482e+00 , -2.56239040753395e+00 ,  2.61703873126379e+00 ,  2.50464747702208e+00 , -3.72733555981267e+00 ,  1.89478359774488e+00 ,  2.07840355670072e+00 , -3.40650119143540e+00 ,  7.94784295107294e-01 ,  1.00825858177204e+00 , -4.33412211420060e+00 ,  1.11541235179303e+00 ,  3.21622883408896e+00 , -5.53124417248555e+00 ,  9.37683090999765e-01 ,  3.34934840914128e+00 , -3.48028712597954e+00 ,  6.29581589471032e-01 ,  4.17168842719766e+00 , -3.76290717175077e+00 ,  1.04871473901500e-01 ,  5.47223651723740e+00 , -2.43522718314973e+00 , -4.28552224949121e-01 ,  6.12921002549244e+00 , -4.46135408520385e+00 ,  1.01291932684115e+00 ,  6.41734916974178e+00 , -5.32587136941757e+00 ,  5.92489930735439e-01 ,  7.17857924763829e+00 , -6.29513735734330e+00 ,  3.54679917537859e+00 ,  6.69524463354136e+00 , -6.92398573905670e+00 ,  4.31157558405335e+00 ,  7.41789290277433e+00 , -6.76021521001507e+00 ,  3.20799759117973e+00 ,  5.50145895048684e+00 , -4.07778736811767e+00 ,  2.29342320802231e+00 ,  6.47433933868301e+00 , -4.91390314463876e+00 ,  3.24493818534199e+00 ,  7.21576000684478e+00 , -4.06363344055185e+00 ,  4.48966173936619e+00 ,  7.26346455036435e+00 ).
+colvars:   Calculating gradients of colvar "fitting".
+colvars:     Done calculating gradients of colvar "fitting".
+colvars:   Done calculating colvar "fitting".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value (  9.99580256392652e-01 ,  2.03417668466031e-02 ,  1.40469687457128e-02 , -1.51064959740650e-02 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "main"'s properties.
+colvars:   Colvar "main" has value (  6.99886728276969e+00 , -4.87982987061699e-01 , -6.66532683547335e-01 ,  6.17758108066146e+00 , -1.26893480921234e-01 ,  3.04713605434734e+00 ,  5.22755714450830e+00 ,  3.59807438420110e+00 ,  2.87986798884218e+00 ,  2.66307180439271e+00 ,  3.19308859627458e+00 , -7.50302924332762e-02 ,  1.12900600387164e+00 ,  1.29286829059784e-02 ,  1.68721635387416e+00 ,  8.15515828381665e-01 ,  1.88747703370855e+00 ,  5.08217983711373e+00 , -1.46136070066471e+00 ,  4.60677763489060e+00 ,  3.53450674389551e+00 , -3.72733555981267e+00 ,  1.89478359774488e+00 ,  2.07840355670072e+00 , -3.76290717175077e+00 ,  1.04871473901500e-01 ,  5.47223651723740e+00 , -4.91390314463876e+00 ,  3.24493818534199e+00 ,  7.21576000684478e+00 ).
+colvars:   Done calculating colvar "main"'s properties.
+colvars:   Calculating colvar "fitting"'s properties.
+colvars:   Colvar "fitting" has value (  8.40492237253135e+00 ,  4.27712319253067e-02 , -7.49608803824418e-01 ,  6.99886728276969e+00 , -4.87982987061699e-01 , -6.66532683547335e-01 ,  7.03892468060191e+00 , -2.01329531121742e+00 , -1.02802195891611e+00 ,  6.24977958935082e+00 , -2.52993125690519e-01 ,  6.44576573549340e-01 ,  5.01591595320429e+00 , -2.08738491322465e-01 ,  6.51365661517494e-01 ,  6.90538109559906e+00 , -2.69181811829325e-01 ,  1.79236023089400e+00 ,  6.17758108066146e+00 , -1.26893480921234e-01 ,  3.04713605434734e+00 ,  7.18887325451962e+00 , -3.18193200106808e-01 ,  4.30235579124897e+00 ,  5.30552869846807e+00 ,  1.12813617822133e+00 ,  3.27330004538718e+00 ,  4.08643507339333e+00 ,  1.07372712927902e+00 ,  3.61263351469221e+00 ,  5.87428219672233e+00 ,  2.33045858639836e+00 ,  2.95714950203985e+00 ,  5.22755714450830e+00 ,  3.59807438420110e+00 ,  2.87986798884218e+00 ,  6.33004183083580e+00 ,  4.62659869385277e+00 ,  2.46797164806167e+00 ,  3.89874709213175e+00 ,  3.70378155047446e+00 ,  2.02343876738978e+00 ,  2.92333072881415e+00 ,  4.11579963781292e+00 ,  2.56496367086225e+00 ,  3.81868969017614e+00 ,  3.24370355222989e+00 ,  7.82467843373265e-01 ,  2.66307180439271e+00 ,  3.19308859627458e+00 , -7.50302924332762e-02 ,  3.04935775245423e+00 ,  2.72948534129055e+00 , -1.58745596964098e+00 ,  1.64231107847575e+00 ,  2.15863124120131e+00 ,  5.75786473915195e-01 ,  4.27076585293291e-01 ,  2.43324534734030e+00 ,  5.66067315369760e-01 ,  1.98042856856752e+00 ,  1.00387469872848e+00 ,  1.05723266610113e+00 ,  1.12900600387164e+00 ,  1.29286829059784e-02 ,  1.68721635387416e+00 ,  2.01589328160856e+00 , -1.19932175120520e+00 ,  2.02325568775390e+00 ,  5.02872695207554e-01 ,  5.87790193489470e-01 ,  3.01036205034407e+00 , -6.81443806334731e-01 ,  3.85827450014166e-01 ,  3.19255649018736e+00 ,  1.28185950442151e+00 ,  1.30771005083557e+00 ,  3.82341210218636e+00 ,  8.15515828381665e-01 ,  1.88747703370855e+00 ,  5.08217983711373e+00 ,  2.06841248664032e+00 ,  2.58347881889303e+00 ,  5.62072595302360e+00 , -3.54737229514580e-01 ,  2.92077622367870e+00 ,  4.98648132547925e+00 , -1.18058258832769e+00 ,  3.01915840075578e+00 ,  5.90116487271335e+00 , -3.94236183041075e-01 ,  3.70184286895944e+00 ,  3.87004727732393e+00 , -1.46136070066471e+00 ,  4.60677763489060e+00 ,  3.53450674389551e+00 , -7.67377414366297e-01 ,  5.37852278071140e+00 ,  2.40556782958059e+00 , -2.70861215987738e+00 ,  3.89781833954453e+00 ,  2.94245881841917e+00 , -3.85396798482233e+00 ,  4.40887189959543e+00 ,  2.86515994346482e+00 , -2.56239040753395e+00 ,  2.61703873126379e+00 ,  2.50464747702208e+00 , -3.72733555981267e+00 ,  1.89478359774488e+00 ,  2.07840355670072e+00 , -3.40650119143540e+00 ,  7.94784295107294e-01 ,  1.00825858177204e+00 , -4.33412211420060e+00 ,  1.11541235179303e+00 ,  3.21622883408896e+00 , -5.53124417248555e+00 ,  9.37683090999765e-01 ,  3.34934840914128e+00 , -3.48028712597954e+00 ,  6.29581589471032e-01 ,  4.17168842719766e+00 , -3.76290717175077e+00 ,  1.04871473901500e-01 ,  5.47223651723740e+00 , -2.43522718314973e+00 , -4.28552224949121e-01 ,  6.12921002549244e+00 , -4.46135408520385e+00 ,  1.01291932684115e+00 ,  6.41734916974178e+00 , -5.32587136941757e+00 ,  5.92489930735439e-01 ,  7.17857924763829e+00 , -6.29513735734330e+00 ,  3.54679917537859e+00 ,  6.69524463354136e+00 , -6.92398573905670e+00 ,  4.31157558405335e+00 ,  7.41789290277433e+00 , -6.76021521001507e+00 ,  3.20799759117973e+00 ,  5.50145895048684e+00 , -4.07778736811767e+00 ,  2.29342320802231e+00 ,  6.47433933868301e+00 , -4.91390314463876e+00 ,  3.24493818534199e+00 ,  7.21576000684478e+00 , -4.06363344055185e+00 ,  4.48966173936619e+00 ,  7.26346455036435e+00 ).
+colvars:   Done calculating colvar "fitting"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( -0.31341 , 16.9909 , 17.1929 , 18.1283 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( -0.31341 , 16.9909 , 17.1929 , 18.1283 ) to colvar "one".
+colvars: Adding total bias energy: 11.4128
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "main".
+colvars:   Done updating colvar "main".
+colvars:   Updating colvar "fitting".
+colvars:   Done updating colvar "fitting".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( -0.31341 , 16.9909 , 17.1929 , 18.1283 )
+colvars:   Applying force on main group :
+colvars:   ( -0.0910214 , 0.386732 , -0.470161 )
+colvars:   ( 0.0147286 , 0.0450715 , -0.305228 )
+colvars:   ( -0.0458313 , 0.102201 , 0.0910038 )
+colvars:   ( -0.115809 , 0.30266 , 0.0726359 )
+colvars:   ( -0.0218546 , 0.120992 , -0.212549 )
+colvars:   ( 0.0834914 , -0.220185 , -0.045336 )
+colvars:   ( 0.0080871 , -0.109346 , 0.307379 )
+colvars:   ( -0.0488551 , 0.0755417 , 0.215322 )
+colvars:   ( 0.0805094 , -0.23162 , 0.0246419 )
+colvars:   ( 0.136555 , -0.472047 , 0.322292 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.02424 , -0.0994602 , 0.0943451 )
+colvars:   ( 0.0197569 , -0.0822515 , 0.0816304 )
+colvars:   ( 0.0264188 , -0.097296 , 0.0585027 )
+colvars:   ( 0.0122455 , -0.0561986 , 0.0714248 )
+colvars:   ( 0.0123869 , -0.0538751 , 0.0603845 )
+colvars:   ( 0.00547533 , -0.0358294 , 0.0746508 )
+colvars:   ( -0.00257422 , -0.00914307 , 0.068636 )
+colvars:   ( -0.00861093 , 0.00819692 , 0.0747956 )
+colvars:   ( -0.00206113 , -0.00356557 , 0.0399669 )
+colvars:   ( -0.00574519 , 0.00900642 , 0.0357835 )
+colvars:   ( 0.00280448 , -0.0136331 , 0.0194012 )
+colvars:   ( 0.00422205 , -0.0110366 , -0.00866222 )
+colvars:   ( 0.00925853 , -0.0223369 , -0.026441 )
+colvars:   ( 0.0088178 , -0.0238547 , -0.0148796 )
+colvars:   ( 0.00673546 , -0.0135228 , -0.0301205 )
+colvars:   ( 0.0150709 , -0.0465613 , -0.00231954 )
+colvars:   ( 0.0197089 , -0.0603544 , -0.00517271 )
+colvars:   ( 0.0275662 , -0.0879069 , 0.00669967 )
+colvars:   ( 0.0142279 , -0.0466189 , 0.00843518 )
+colvars:   ( 0.0141789 , -0.0436058 , -0.00297984 )
+colvars:   ( 0.00921216 , -0.0370911 , 0.0330301 )
+colvars:   ( 0.00301407 , -0.0213424 , 0.0475563 )
+colvars:   ( -0.00100842 , -0.0157897 , 0.0756162 )
+colvars:   ( -0.00385481 , 0.00388845 , 0.0326092 )
+colvars:   ( -0.00593907 , 0.0110236 , 0.0301526 )
+colvars:   ( -0.00730917 , 0.0175115 , 0.0213627 )
+colvars:   ( -0.01324 , 0.0403407 , 0.00428905 )
+colvars:   ( -0.0161686 , 0.0513969 , -0.00327568 )
+colvars:   ( -0.00967884 , 0.0355999 , -0.0212509 )
+colvars:   ( -0.0137059 , 0.0498541 , -0.0278668 )
+colvars:   ( -0.00189886 , 0.01494 , -0.0359248 )
+colvars:   ( 0.00246616 , 0.00722169 , -0.0596176 )
+colvars:   ( 0.0107193 , -0.0153339 , -0.0726324 )
+colvars:   ( 0.0044228 , -0.000333908 , -0.0538892 )
+colvars:   ( 0.00341711 , 0.00662537 , -0.0691106 )
+colvars:   ( 0.00710595 , -0.0143832 , -0.0313122 )
+colvars:   ( 0.00851636 , -0.0210424 , -0.0223414 )
+colvars:   ( 0.0129404 , -0.0408016 , 0.00129102 )
+colvars:   ( 0.00042165 , 0.00216453 , -0.0139044 )
+colvars:   ( 0.000332266 , 0.00390202 , -0.0197237 )
+colvars:   ( -0.00661078 , 0.0206991 , -8.09922e-05 )
+colvars:   ( -0.0148152 , 0.0443516 , 0.00794768 )
+colvars:   ( -0.0206797 , 0.0574425 , 0.0289176 )
+colvars:   ( -0.0189995 , 0.0632996 , -0.0154401 )
+colvars:   ( -0.0227187 , 0.0752586 , -0.0167382 )
+colvars:   ( -0.0167305 , 0.0728012 , -0.0816968 )
+colvars:   ( -0.0197791 , 0.0869999 , -0.100307 )
+colvars:   ( -0.00849626 , 0.0471338 , -0.0820545 )
+colvars:   ( -0.0185757 , 0.0667331 , -0.0344369 )
+colvars:   ( -0.0222427 , 0.0840176 , -0.0576426 )
+colvars:   ( -0.0242395 , 0.0927599 , -0.0676063 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 3.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: colvarmodule::end_of_step(), step = 3.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "main".
+colvars:   End of step for colvar "fitting".
+colvars: ----------------------------------------------------------------------
+colvars: Step 3, atoms_new_colvar_forces = { ( -7.12644910002888e-02 ,  3.04480391919715e-01 , -3.88530416773670e-01 ), (  1.21543402350703e-02 ,  3.59283757073496e-02 , -2.36592346550597e-01 ), ( -4.16092138833091e-02 ,  9.11640888447168e-02 ,  8.23416306242972e-02 ), ( -9.61000764313615e-02 ,  2.42305695294195e-01 ,  6.74632194161953e-02 ), ( -1.88405647185787e-02 ,  9.96498172188486e-02 , -1.64992595806876e-01 ), (  7.02514835169250e-02 , -1.79844182937403e-01 , -4.10469774921604e-02 ), (  1.05532653731170e-02 , -1.02124362545298e-01 ,  2.47761381423188e-01 ), ( -4.03387808327078e-02 ,  5.44992483058144e-02 ,  1.92980165253870e-01 ), (  6.56942024572184e-02 , -1.87268005160499e-01 ,  3.25895903711645e-02 ), (  1.14312103245404e-01 , -3.88029814824987e-01 ,  2.64649278438540e-01 ), (  2.42399874948257e-02 , -9.94601615884302e-02 ,  9.43450526358905e-02 ), (  2.64187832067172e-02 , -9.72959614091883e-02 ,  5.85026645399138e-02 ), (  1.22455016217257e-02 , -5.61985927602022e-02 ,  7.14248035735868e-02 ), (  1.23869408467411e-02 , -5.38750852851352e-02 ,  6.03844516287721e-02 ), (  5.47533482913114e-03 , -3.58293646823109e-02 ,  7.46507658907643e-02 ), ( -8.61093066863975e-03 ,  8.19691911326328e-03 ,  7.47955564010663e-02 ), ( -2.06113077404795e-03 , -3.56556978390652e-03 ,  3.99668789943306e-02 ), ( -5.74519237302200e-03 ,  9.00641804914424e-03 ,  3.57835237496780e-02 ), (  2.80447863484305e-03 , -1.36331338607282e-02 ,  1.94012145925844e-02 ), (  9.25852941616702e-03 , -2.23368932576550e-02 , -2.64410106981663e-02 ), (  8.81779507607160e-03 , -2.38547195085519e-02 , -1.48796460307627e-02 ), (  6.73545618225761e-03 , -1.35227630184473e-02 , -3.01205268766796e-02 ), (  1.50708708581964e-02 , -4.65613398889311e-02 , -2.31954133071604e-03 ), (  2.75661986728460e-02 , -8.79069437037276e-02 ,  6.69966718119029e-03 ), (  1.42278972265037e-02 , -4.66188536979522e-02 ,  8.43518305129557e-03 ), (  1.41789197697816e-02 , -4.36058466193783e-02 , -2.97984094516618e-03 ), (  9.21216484792188e-03 , -3.70911405406308e-02 ,  3.30300824801763e-02 ), ( -1.00842453813973e-03 , -1.57897001341701e-02 ,  7.56161841724666e-02 ), ( -3.85480601482357e-03 ,  3.88845033974037e-03 ,  3.26092204945920e-02 ), ( -5.93907177018090e-03 ,  1.10235923365747e-02 ,  3.01526170963657e-02 ), ( -7.30916548846552e-03 ,  1.75114619452427e-02 ,  2.13626571248804e-02 ), ( -1.61686021542056e-02 ,  5.13968697461965e-02 , -3.27568354660324e-03 ), ( -9.67884364851469e-03 ,  3.55998969369253e-02 , -2.12508875909159e-02 ), ( -1.37058643655233e-02 ,  4.98541172211488e-02 , -2.78668434034106e-02 ), ( -1.89885720037668e-03 ,  1.49399596092170e-02 , -3.59248246074874e-02 ), (  1.07192981146069e-02 , -1.53339454667564e-02 , -7.26323591285075e-02 ), (  4.42280297726436e-03 , -3.33908263890920e-04 , -5.38891907297017e-02 ), (  3.41711373116267e-03 ,  6.62536545954213e-03 , -6.91106420905072e-02 ), (  7.10595226173296e-03 , -1.43831502417926e-02 , -3.13121755456011e-02 ), (  1.29403714170504e-02 , -4.08015816582177e-02 ,  1.29101937417115e-03 ), (  4.21650163844445e-04 ,  2.16452996514270e-03 , -1.39044294702790e-02 ), (  3.32265751315244e-04 ,  3.90201987778178e-03 , -1.97236621643520e-02 ), ( -6.61077765359962e-03 ,  2.06991412040919e-02 , -8.09922488427135e-05 ), ( -2.06797382433100e-02 ,  5.74425477014770e-02 ,  2.89176437746283e-02 ), ( -1.89994930796128e-02 ,  6.32995810538052e-02 , -1.54400667540050e-02 ), ( -2.27186777545924e-02 ,  7.52586020414951e-02 , -1.67382012788684e-02 ), ( -1.67304543184278e-02 ,  7.28011998778589e-02 , -8.16968210356079e-02 ), ( -1.97790932339822e-02 ,  8.69999150277857e-02 , -1.00307053543935e-01 ), ( -8.49625951876390e-03 ,  4.71338235969838e-02 , -8.20544860518998e-02 ), ( -1.85756727929090e-02 ,  6.67331167231479e-02 , -3.44368813268715e-02 ), ( -2.42395254710581e-02 ,  9.27598757209877e-02 , -6.76063492614180e-02 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 3, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 3, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: getnumatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: Executing script function "cv_getnumatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: getnumactiveatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: Executing script function "cv_getnumactiveatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: getnumactiveatomgroups
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: Executing script function "cv_getnumactiveatomgroups"
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 4
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 4, atoms_ids[size = 51] = { 3, 13, 23, 33, 43, 53, 63, 73, 83, 98, 0, 5, 9, 10, 11, 15, 19, 20, 21, 25, 29, 30, 31, 35, 39, 40, 41, 45, 49, 50, 51, 55, 59, 60, 61, 65, 69, 70, 71, 75, 79, 80, 81, 85, 89, 90, 91, 92, 93, 96, 100 }
+colvars: Step 4, atoms_refcount[size = 51] = { 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2 }
+colvars: Step 4, atoms_masses[size = 51] = { 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011 }
+colvars: Step 4, atoms_charges[size = 51] = { -0.1, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, -0.62, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, -0.27 }
+colvars: Step 4, atoms_positions[size = 51] = { (  6.99697349910249e+00 , -4.92986486773470e-01 , -6.60643058720068e-01 ), (  6.17612056205818e+00 , -1.24689664713357e-01 ,  3.05385717458533e+00 ), (  5.22400886213973e+00 ,  3.59702009468078e+00 ,  2.88052887660961e+00 ), (  2.66602781390261e+00 ,  3.18397646387178e+00 , -8.09881540892243e-02 ), (  1.13631942708259e+00 ,  1.23297613840852e-02 ,  1.68767856638169e+00 ), (  8.22584042707296e-01 ,  1.89375649165369e+00 ,  5.07836903012886e+00 ), ( -1.46589637591304e+00 ,  4.59863268927604e+00 ,  3.53623502574094e+00 ), ( -3.72284186458065e+00 ,  1.90197536108939e+00 ,  2.07510646844260e+00 ), ( -3.76911747551295e+00 ,  1.03529100531213e-01 ,  5.47583733652486e+00 ), ( -4.91278704904784e+00 ,  3.24190859075059e+00 ,  7.21499860704305e+00 ), (  8.39736512961776e+00 ,  4.31151522461295e-02 , -7.51869499941589e-01 ), (  7.03956131966061e+00 , -2.01599562043161e+00 , -1.02270138887994e+00 ), (  6.25441862955798e+00 , -2.55479348668687e-01 ,  6.52426733745676e-01 ), (  5.00976229685634e+00 , -2.08396861630040e-01 ,  6.57171707900711e-01 ), (  6.90379893683661e+00 , -2.69650012378046e-01 ,  1.79955180827841e+00 ), (  7.18262153014659e+00 , -3.19483628176432e-01 ,  4.30070788794908e+00 ), (  5.30525411387688e+00 ,  1.12344081057400e+00 ,  3.27927653751791e+00 ), (  4.08585041723905e+00 ,  1.07080931566762e+00 ,  3.61645869443431e+00 ), (  5.87478723191782e+00 ,  2.32181552083492e+00 ,  2.96378504733080e+00 ), (  6.33313317499486e+00 ,  4.61701240970823e+00 ,  2.46471442526432e+00 ), (  3.89737340161281e+00 ,  3.71210223408483e+00 ,  2.02155544561370e+00 ), (  2.91711955411185e+00 ,  4.11519228287932e+00 ,  2.55923462895946e+00 ), (  3.82082739636300e+00 ,  3.24329753291857e+00 ,  7.80254000051566e-01 ), (  3.04888520993354e+00 ,  2.72632169155264e+00 , -1.59295007156850e+00 ), (  1.63331932263642e+00 ,  2.15438182003279e+00 ,  5.80221200622135e-01 ), (  4.29796020042417e-01 ,  2.44048974225011e+00 ,  5.61390282102803e-01 ), (  1.97580894630859e+00 ,  1.00855861677995e+00 ,  1.05487032680445e+00 ), (  2.01543278820312e+00 , -1.19310442452448e+00 ,  2.02278872186808e+00 ), (  5.08047377115700e-01 ,  5.94103068750160e-01 ,  3.00576024477810e+00 ), ( -6.78411418648937e-01 ,  3.80973018167940e-01 ,  3.18877091550769e+00 ), (  1.28890981808355e+00 ,  1.31089714917864e+00 ,  3.82434829130699e+00 ), (  2.06392968081906e+00 ,  2.58648078693201e+00 ,  5.62112319681612e+00 ), ( -3.57094752235283e-01 ,  2.92055985013060e+00 ,  4.98576720252227e+00 ), ( -1.17833697476329e+00 ,  3.02263303059485e+00 ,  5.90278131108803e+00 ), ( -4.01289682782926e-01 ,  3.69850595235756e+00 ,  3.86544814416985e+00 ), ( -7.63237517396049e-01 ,  5.38072242092085e+00 ,  2.40729817036620e+00 ), ( -2.71330930194677e+00 ,  3.89707935741016e+00 ,  2.93924692577485e+00 ), ( -3.85425099114441e+00 ,  4.41458827492696e+00 ,  2.85999315690556e+00 ), ( -2.56892188992922e+00 ,  2.61382460963443e+00 ,  2.50020874150206e+00 ), ( -3.40871211071732e+00 ,  7.99790478292761e-01 ,  1.00121225163475e+00 ), ( -4.32545886380702e+00 ,  1.10900427868007e+00 ,  3.22047025442722e+00 ), ( -5.53351625119123e+00 ,  9.30432473555726e-01 ,  3.34750831201884e+00 ), ( -3.47525557551475e+00 ,  6.31200448929543e-01 ,  4.16476361560800e+00 ), ( -2.42576274564526e+00 , -4.19480715080738e-01 ,  6.13334206799632e+00 ), ( -4.46406823529463e+00 ,  1.00722961600443e+00 ,  6.41678815845579e+00 ), ( -5.32468023760679e+00 ,  5.95703195156438e-01 ,  7.18054979827921e+00 ), ( -6.29678349518607e+00 ,  3.54748598832876e+00 ,  6.69759414184486e+00 ), ( -6.91961311166484e+00 ,  4.30781800108811e+00 ,  7.41754894929098e+00 ), ( -6.75470331208230e+00 ,  3.20847206840985e+00 ,  5.50487816019186e+00 ), ( -4.08016206509908e+00 ,  2.29659504362369e+00 ,  6.47732157613758e+00 ), ( -4.06879027853620e+00 ,  4.49560441647509e+00 ,  7.26533547359881e+00 ) }
+colvars: Step 4, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 4, atom_groups_ids[size = 0] = 
+colvars: Step 4, atom_groups_refcount[size = 0] = 
+colvars: Step 4, atom_groups_masses[size = 0] = 
+colvars: Step 4, atom_groups_charges[size = 0] = 
+colvars: Step 4, atom_groups_coms[size = 0] = 
+colvars: Step 4, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 4, volmaps_ids[size = 0] = 
+colvars: Step 4, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 4
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   [3/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = main, cvc = 0
+colvars:   [1/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = fitting, cvc = 0
+colvars:   Calculating colvar "fitting", components 0 through 1.
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar "main", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar components.
+colvars:     Colvar component no. 1 within colvar "main" has value (  6.99697349910249e+00 , -4.92986486773470e-01 , -6.60643058720068e-01 ,  6.17612056205818e+00 , -1.24689664713357e-01 ,  3.05385717458533e+00 ,  5.22400886213973e+00 ,  3.59702009468078e+00 ,  2.88052887660961e+00 ,  2.66602781390261e+00 ,  3.18397646387178e+00 , -8.09881540892243e-02 ,  1.13631942708259e+00 ,  1.23297613840852e-02 ,  1.68767856638169e+00 ,  8.22584042707296e-01 ,  1.89375649165369e+00 ,  5.07836903012886e+00 , -1.46589637591304e+00 ,  4.59863268927604e+00 ,  3.53623502574094e+00 , -3.72284186458065e+00 ,  1.90197536108939e+00 ,  2.07510646844260e+00 , -3.76911747551295e+00 ,  1.03529100531213e-01 ,  5.47583733652486e+00 , -4.91278704904784e+00 ,  3.24190859075059e+00 ,  7.21499860704305e+00 ).
+colvars:   Calculating gradients of colvar "main".
+colvars:     Done calculating gradients of colvar "main".
+colvars:   Done calculating colvar "main".
+colvars:     Colvar component no. 1 within colvar "one" has value (  9.99586711667267e-01 ,  2.01491176905466e-02 ,  1.39360494757458e-02 , -1.50401276431458e-02 ).
+colvars:   Calculating gradients of colvar "one".
+colvars:     Calculating fit gradients.
+colvars:     ( 0 , 0 , 0 )
+colvars:     Colvar component no. 1 within colvar "fitting" has value (  8.39736512961776e+00 ,  4.31151522461295e-02 , -7.51869499941589e-01 ,  6.99697349910249e+00 , -4.92986486773470e-01 , -6.60643058720068e-01 ,  7.03956131966061e+00 , -2.01599562043161e+00 , -1.02270138887994e+00 ,  6.25441862955798e+00 , -2.55479348668687e-01 ,  6.52426733745676e-01 ,  5.00976229685634e+00 , -2.08396861630040e-01 ,  6.57171707900711e-01 ,  6.90379893683661e+00 , -2.69650012378046e-01 ,  1.79955180827841e+00 ,  6.17612056205818e+00 , -1.24689664713357e-01 ,  3.05385717458533e+00 ,  7.18262153014659e+00 , -3.19483628176432e-01 ,  4.30070788794908e+00 ,  5.30525411387688e+00 ,  1.12344081057400e+00 ,  3.27927653751791e+00 ,  4.08585041723905e+00 ,  1.07080931566762e+00 ,  3.61645869443431e+00 ,  5.87478723191782e+00 ,  2.32181552083492e+00 ,  2.96378504733080e+00 ,  5.22400886213973e+00 ,  3.59702009468078e+00 ,  2.88052887660961e+00 ,  6.33313317499486e+00 ,  4.61701240970823e+00 ,  2.46471442526432e+00 ,  3.89737340161281e+00 ,  3.71210223408483e+00 ,  2.02155544561370e+00 ,  2.91711955411185e+00 ,  4.11519228287932e+00 ,  2.55923462895946e+00 ,  3.82082739636300e+00 ,  3.24329753291857e+00 ,  7.80254000051566e-01 ,  2.66602781390261e+00 ,  3.18397646387178e+00 , -8.09881540892243e-02 ,  3.04888520993354e+00 ,  2.72632169155264e+00 , -1.59295007156850e+00 ,  1.63331932263642e+00 ,  2.15438182003279e+00 ,  5.80221200622135e-01 ,  4.29796020042417e-01 ,  2.44048974225011e+00 ,  5.61390282102803e-01 ,  1.97580894630859e+00 ,  1.00855861677995e+00 ,  1.05487032680445e+00 ,  1.13631942708259e+00 ,  1.23297613840852e-02 ,  1.68767856638169e+00 ,  2.01543278820312e+00 , -1.19310442452448e+00 ,  2.02278872186808e+00 ,  5.08047377115700e-01 ,  5.94103068750160e-01 ,  3.00576024477810e+00 , -6.78411418648937e-01 ,  3.80973018167940e-01 ,  3.18877091550769e+00 ,  1.28890981808355e+00 ,  1.31089714917864e+00 ,  3.82434829130699e+00 ,  8.22584042707296e-01 ,  1.89375649165369e+00 ,  5.07836903012886e+00 ,  2.06392968081906e+00 ,  2.58648078693201e+00 ,  5.62112319681612e+00 , -3.57094752235283e-01 ,  2.92055985013060e+00 ,  4.98576720252227e+00 , -1.17833697476329e+00 ,  3.02263303059485e+00 ,  5.90278131108803e+00 , -4.01289682782926e-01 ,  3.69850595235756e+00 ,  3.86544814416985e+00 , -1.46589637591304e+00 ,  4.59863268927604e+00 ,  3.53623502574094e+00 , -7.63237517396049e-01 ,  5.38072242092085e+00 ,  2.40729817036620e+00 , -2.71330930194677e+00 ,  3.89707935741016e+00 ,  2.93924692577485e+00 , -3.85425099114441e+00 ,  4.41458827492696e+00 ,  2.85999315690556e+00 , -2.56892188992922e+00 ,  2.61382460963443e+00 ,  2.50020874150206e+00 , -3.72284186458065e+00 ,  1.90197536108939e+00 ,  2.07510646844260e+00 , -3.40871211071732e+00 ,  7.99790478292761e-01 ,  1.00121225163475e+00 , -4.32545886380702e+00 ,  1.10900427868007e+00 ,  3.22047025442722e+00 , -5.53351625119123e+00 ,  9.30432473555726e-01 ,  3.34750831201884e+00 , -3.47525557551475e+00 ,  6.31200448929543e-01 ,  4.16476361560800e+00 , -3.76911747551295e+00 ,  1.03529100531213e-01 ,  5.47583733652486e+00 , -2.42576274564526e+00 , -4.19480715080738e-01 ,  6.13334206799632e+00 , -4.46406823529463e+00 ,  1.00722961600443e+00 ,  6.41678815845579e+00 , -5.32468023760679e+00 ,  5.95703195156438e-01 ,  7.18054979827921e+00 , -6.29678349518607e+00 ,  3.54748598832876e+00 ,  6.69759414184486e+00 , -6.91961311166484e+00 ,  4.30781800108811e+00 ,  7.41754894929098e+00 , -6.75470331208230e+00 ,  3.20847206840985e+00 ,  5.50487816019186e+00 , -4.08016206509908e+00 ,  2.29659504362369e+00 ,  6.47732157613758e+00 , -4.91278704904784e+00 ,  3.24190859075059e+00 ,  7.21499860704305e+00 , -4.06879027853620e+00 ,  4.49560441647509e+00 ,  7.26533547359881e+00 ).
+colvars:     ( 0 , 0 , 0 )
+colvars:   Calculating gradients of colvar "fitting".
+colvars:     Done calculating gradients of colvar "fitting".
+colvars:   Done calculating colvar "fitting".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value (  9.99586711667267e-01 ,  2.01491176905466e-02 ,  1.39360494757458e-02 , -1.50401276431458e-02 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "main"'s properties.
+colvars:   Colvar "main" has value (  6.99697349910249e+00 , -4.92986486773470e-01 , -6.60643058720068e-01 ,  6.17612056205818e+00 , -1.24689664713357e-01 ,  3.05385717458533e+00 ,  5.22400886213973e+00 ,  3.59702009468078e+00 ,  2.88052887660961e+00 ,  2.66602781390261e+00 ,  3.18397646387178e+00 , -8.09881540892243e-02 ,  1.13631942708259e+00 ,  1.23297613840852e-02 ,  1.68767856638169e+00 ,  8.22584042707296e-01 ,  1.89375649165369e+00 ,  5.07836903012886e+00 , -1.46589637591304e+00 ,  4.59863268927604e+00 ,  3.53623502574094e+00 , -3.72284186458065e+00 ,  1.90197536108939e+00 ,  2.07510646844260e+00 , -3.76911747551295e+00 ,  1.03529100531213e-01 ,  5.47583733652486e+00 , -4.91278704904784e+00 ,  3.24190859075059e+00 ,  7.21499860704305e+00 ).
+colvars:   Done calculating colvar "main"'s properties.
+colvars:   Calculating colvar "fitting"'s properties.
+colvars:   Colvar "fitting" has value (  8.39736512961776e+00 ,  4.31151522461295e-02 , -7.51869499941589e-01 ,  6.99697349910249e+00 , -4.92986486773470e-01 , -6.60643058720068e-01 ,  7.03956131966061e+00 , -2.01599562043161e+00 , -1.02270138887994e+00 ,  6.25441862955798e+00 , -2.55479348668687e-01 ,  6.52426733745676e-01 ,  5.00976229685634e+00 , -2.08396861630040e-01 ,  6.57171707900711e-01 ,  6.90379893683661e+00 , -2.69650012378046e-01 ,  1.79955180827841e+00 ,  6.17612056205818e+00 , -1.24689664713357e-01 ,  3.05385717458533e+00 ,  7.18262153014659e+00 , -3.19483628176432e-01 ,  4.30070788794908e+00 ,  5.30525411387688e+00 ,  1.12344081057400e+00 ,  3.27927653751791e+00 ,  4.08585041723905e+00 ,  1.07080931566762e+00 ,  3.61645869443431e+00 ,  5.87478723191782e+00 ,  2.32181552083492e+00 ,  2.96378504733080e+00 ,  5.22400886213973e+00 ,  3.59702009468078e+00 ,  2.88052887660961e+00 ,  6.33313317499486e+00 ,  4.61701240970823e+00 ,  2.46471442526432e+00 ,  3.89737340161281e+00 ,  3.71210223408483e+00 ,  2.02155544561370e+00 ,  2.91711955411185e+00 ,  4.11519228287932e+00 ,  2.55923462895946e+00 ,  3.82082739636300e+00 ,  3.24329753291857e+00 ,  7.80254000051566e-01 ,  2.66602781390261e+00 ,  3.18397646387178e+00 , -8.09881540892243e-02 ,  3.04888520993354e+00 ,  2.72632169155264e+00 , -1.59295007156850e+00 ,  1.63331932263642e+00 ,  2.15438182003279e+00 ,  5.80221200622135e-01 ,  4.29796020042417e-01 ,  2.44048974225011e+00 ,  5.61390282102803e-01 ,  1.97580894630859e+00 ,  1.00855861677995e+00 ,  1.05487032680445e+00 ,  1.13631942708259e+00 ,  1.23297613840852e-02 ,  1.68767856638169e+00 ,  2.01543278820312e+00 , -1.19310442452448e+00 ,  2.02278872186808e+00 ,  5.08047377115700e-01 ,  5.94103068750160e-01 ,  3.00576024477810e+00 , -6.78411418648937e-01 ,  3.80973018167940e-01 ,  3.18877091550769e+00 ,  1.28890981808355e+00 ,  1.31089714917864e+00 ,  3.82434829130699e+00 ,  8.22584042707296e-01 ,  1.89375649165369e+00 ,  5.07836903012886e+00 ,  2.06392968081906e+00 ,  2.58648078693201e+00 ,  5.62112319681612e+00 , -3.57094752235283e-01 ,  2.92055985013060e+00 ,  4.98576720252227e+00 , -1.17833697476329e+00 ,  3.02263303059485e+00 ,  5.90278131108803e+00 , -4.01289682782926e-01 ,  3.69850595235756e+00 ,  3.86544814416985e+00 , -1.46589637591304e+00 ,  4.59863268927604e+00 ,  3.53623502574094e+00 , -7.63237517396049e-01 ,  5.38072242092085e+00 ,  2.40729817036620e+00 , -2.71330930194677e+00 ,  3.89707935741016e+00 ,  2.93924692577485e+00 , -3.85425099114441e+00 ,  4.41458827492696e+00 ,  2.85999315690556e+00 , -2.56892188992922e+00 ,  2.61382460963443e+00 ,  2.50020874150206e+00 , -3.72284186458065e+00 ,  1.90197536108939e+00 ,  2.07510646844260e+00 , -3.40871211071732e+00 ,  7.99790478292761e-01 ,  1.00121225163475e+00 , -4.32545886380702e+00 ,  1.10900427868007e+00 ,  3.22047025442722e+00 , -5.53351625119123e+00 ,  9.30432473555726e-01 ,  3.34750831201884e+00 , -3.47525557551475e+00 ,  6.31200448929543e-01 ,  4.16476361560800e+00 , -3.76911747551295e+00 ,  1.03529100531213e-01 ,  5.47583733652486e+00 , -2.42576274564526e+00 , -4.19480715080738e-01 ,  6.13334206799632e+00 , -4.46406823529463e+00 ,  1.00722961600443e+00 ,  6.41678815845579e+00 , -5.32468023760679e+00 ,  5.95703195156438e-01 ,  7.18054979827921e+00 , -6.29678349518607e+00 ,  3.54748598832876e+00 ,  6.69759414184486e+00 , -6.91961311166484e+00 ,  4.30781800108811e+00 ,  7.41754894929098e+00 , -6.75470331208230e+00 ,  3.20847206840985e+00 ,  5.50487816019186e+00 , -4.08016206509908e+00 ,  2.29659504362369e+00 ,  6.47732157613758e+00 , -4.91278704904784e+00 ,  3.24190859075059e+00 ,  7.21499860704305e+00 , -4.06879027853620e+00 ,  4.49560441647509e+00 ,  7.26533547359881e+00 ).
+colvars:   Done calculating colvar "fitting"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( -0.30965 , 16.9978 , 17.1971 , 18.1267 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( -0.30965 , 16.9978 , 17.1971 , 18.1267 ) to colvar "one".
+colvars: Adding total bias energy: 11.4167
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "main".
+colvars:   Done updating colvar "main".
+colvars:   Updating colvar "fitting".
+colvars:   Done updating colvar "fitting".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( -0.30965 , 16.9978 , 17.1971 , 18.1267 )
+colvars:   Applying force on main group :
+colvars:   ( -0.0909692 , 0.386505 , -0.470634 )
+colvars:   ( 0.0147734 , 0.0447146 , -0.305294 )
+colvars:   ( -0.0458102 , 0.102233 , 0.0911652 )
+colvars:   ( -0.115806 , 0.302923 , 0.0724881 )
+colvars:   ( -0.0218454 , 0.120916 , -0.212817 )
+colvars:   ( 0.083494 , -0.220392 , -0.0451908 )
+colvars:   ( 0.00806427 , -0.109141 , 0.307649 )
+colvars:   ( -0.0488924 , 0.0759017 , 0.215243 )
+colvars:   ( 0.0804791 , -0.23164 , 0.0246495 )
+colvars:   ( 0.136513 , -0.47202 , 0.32274 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.0242467 , -0.0994396 , 0.0944171 )
+colvars:   ( 0.0197612 , -0.0822299 , 0.0816931 )
+colvars:   ( 0.0264252 , -0.0972868 , 0.0585663 )
+colvars:   ( 0.0122473 , -0.0561755 , 0.0714732 )
+colvars:   ( 0.0123895 , -0.0538579 , 0.0604275 )
+colvars:   ( 0.00547399 , -0.0357982 , 0.0746924 )
+colvars:   ( -0.00257839 , -0.00910817 , 0.0686644 )
+colvars:   ( -0.00861821 , 0.00824101 , 0.0748198 )
+colvars:   ( -0.00206482 , -0.00354202 , 0.0399846 )
+colvars:   ( -0.00574961 , 0.00902966 , 0.0357936 )
+colvars:   ( 0.00280216 , -0.0136195 , 0.0194185 )
+colvars:   ( 0.0042205 , -0.0110347 , -0.00865408 )
+colvars:   ( 0.00925813 , -0.0223433 , -0.0264315 )
+colvars:   ( 0.00881888 , -0.0238611 , -0.0148694 )
+colvars:   ( 0.00673627 , -0.0135342 , -0.0301198 )
+colvars:   ( 0.0150745 , -0.0465688 , -0.00229675 )
+colvars:   ( 0.0197151 , -0.0603688 , -0.00514642 )
+colvars:   ( 0.0275754 , -0.0879233 , 0.00674093 )
+colvars:   ( 0.0142329 , -0.0466261 , 0.00845792 )
+colvars:   ( 0.0141846 , -0.043619 , -0.00296277 )
+colvars:   ( 0.0092151 , -0.0370854 , 0.0330557 )
+colvars:   ( 0.00301529 , -0.0213282 , 0.0475781 )
+colvars:   ( -0.00100909 , -0.0157614 , 0.0756439 )
+colvars:   ( -0.00385599 , 0.00390235 , 0.0326159 )
+colvars:   ( -0.00594027 , 0.0110362 , 0.0301542 )
+colvars:   ( -0.00731235 , 0.017526 , 0.0213618 )
+colvars:   ( -0.0132453 , 0.0403538 , 0.00427381 )
+colvars:   ( -0.016176 , 0.0514121 , -0.00329589 )
+colvars:   ( -0.00968233 , 0.0355997 , -0.021272 )
+colvars:   ( -0.0137103 , 0.0498532 , -0.0278969 )
+colvars:   ( -0.00189961 , 0.0149289 , -0.0359408 )
+colvars:   ( 0.00246753 , 0.00719745 , -0.0596376 )
+colvars:   ( 0.0107233 , -0.0153681 , -0.0726455 )
+colvars:   ( 0.00442589 , -0.000360306 , -0.0539063 )
+colvars:   ( 0.0034204 , 0.00659283 , -0.0691359 )
+colvars:   ( 0.00711026 , -0.0144043 , -0.0313176 )
+colvars:   ( 0.00852211 , -0.0210639 , -0.0223433 )
+colvars:   ( 0.0129478 , -0.0408182 , 0.00130395 )
+colvars:   ( 0.000424886 , 0.00215107 , -0.0139148 )
+colvars:   ( 0.000336254 , 0.00388448 , -0.0197378 )
+colvars:   ( -0.00661062 , 0.0206973 , -9.46778e-05 )
+colvars:   ( -0.0148177 , 0.0443581 , 0.00792542 )
+colvars:   ( -0.0206851 , 0.0574627 , 0.0288966 )
+colvars:   ( -0.0190034 , 0.0633007 , -0.0154769 )
+colvars:   ( -0.0227233 , 0.0752604 , -0.0167818 )
+colvars:   ( -0.0167336 , 0.0727772 , -0.0817556 )
+colvars:   ( -0.0197832 , 0.0869712 , -0.100377 )
+colvars:   ( -0.00849614 , 0.0471027 , -0.0821028 )
+colvars:   ( -0.0185801 , 0.0667289 , -0.0344791 )
+colvars:   ( -0.0222485 , 0.084008 , -0.0576986 )
+colvars:   ( -0.024247 , 0.0927508 , -0.067667 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 4.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: colvarmodule::end_of_step(), step = 4.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "main".
+colvars:   End of step for colvar "fitting".
+colvars: ----------------------------------------------------------------------
+colvars: Step 4, atoms_new_colvar_forces = { ( -7.12080210552797e-02 ,  3.04274726531718e-01 , -3.88940587640774e-01 ), (  1.21950269985741e-02 ,  3.56064499150579e-02 , -2.36629571966559e-01 ), ( -4.15896800926495e-02 ,  9.11984131701159e-02 ,  8.25110748151548e-02 ), ( -9.60913610694842e-02 ,  2.42553891617927e-01 ,  6.73416799725295e-02 ), ( -1.88301065662091e-02 ,  9.95877660607348e-02 , -1.65239019876376e-01 ), (  7.02486546083075e-02 , -1.80038089572669e-01 , -4.09170337765094e-02 ), (  1.05318019430700e-02 , -1.01943502700610e-01 ,  2.48011589427611e-01 ), ( -4.03702441420600e-02 ,  5.48377999542595e-02 ,  1.92899941686077e-01 ), (  6.56614060203969e-02 , -1.87281426243981e-01 ,  3.25748774948746e-02 ), (  1.14264326869696e-01 , -3.88012490794451e-01 ,  2.65041892347769e-01 ), (  2.42467051015945e-02 , -9.94396336710934e-02 ,  9.44171391294592e-02 ), (  2.64251678200815e-02 , -9.72867887154741e-02 ,  5.85662658018812e-02 ), (  1.22472752364769e-02 , -5.61754900662332e-02 ,  7.14731700813468e-02 ), (  1.23894843053070e-02 , -5.38579145569750e-02 ,  6.04275201891246e-02 ), (  5.47399239743080e-03 , -3.57982173847452e-02 ,  7.46924353005460e-02 ), ( -8.61820629816763e-03 ,  8.24101256205583e-03 ,  7.48197995077387e-02 ), ( -2.06481714081862e-03 , -3.54201942450395e-03 ,  3.99845925012198e-02 ), ( -5.74960578369700e-03 ,  9.02966184445511e-03 ,  3.57935634859857e-02 ), (  2.80215815799665e-03 , -1.36194994617910e-02 ,  1.94184830640624e-02 ), (  9.25813419184906e-03 , -2.23432881756588e-02 , -2.64315357010282e-02 ), (  8.81887984484594e-03 , -2.38610548708190e-02 , -1.48694441646478e-02 ), (  6.73627359909724e-03 , -1.35342143700938e-02 , -3.01197791283318e-02 ), (  1.50745344951528e-02 , -4.65688049220078e-02 , -2.29674594399060e-03 ), (  2.75753596529584e-02 , -8.79232773311727e-02 ,  6.74093354014295e-03 ), (  1.42328598821259e-02 , -4.66261458490982e-02 ,  8.45792361108824e-03 ), (  1.41845692241518e-02 , -4.36190215434519e-02 , -2.96277053426434e-03 ), (  9.21509811267395e-03 , -3.70853528776646e-02 ,  3.30557103690731e-02 ), ( -1.00908817873593e-03 , -1.57613613752127e-02 ,  7.56438621946769e-02 ), ( -3.85598849795090e-03 ,  3.90235192006697e-03 ,  3.26159055815450e-02 ), ( -5.94027352971036e-03 ,  1.10362439836852e-02 ,  3.01542014974282e-02 ), ( -7.31235222693024e-03 ,  1.75260063960574e-02 ,  2.13618346567090e-02 ), ( -1.61760008919845e-02 ,  5.14120787753115e-02 , -3.29589385739106e-03 ), ( -9.68233173784903e-03 ,  3.55996626468111e-02 , -2.12719940992636e-02 ), ( -1.37102747661633e-02 ,  4.98531642203748e-02 , -2.78968717294853e-02 ), ( -1.89961262970978e-03 ,  1.49288570247522e-02 , -3.59407974062863e-02 ), (  1.07232945874884e-02 , -1.53680987893684e-02 , -7.26454605633824e-02 ), (  4.42589088117630e-03 , -3.60305744266164e-04 , -5.39062707052113e-02 ), (  3.42040381532136e-03 ,  6.59283053457814e-03 , -6.91358624396322e-02 ), (  7.11026470043291e-03 , -1.44042598923488e-02 , -3.13175947834697e-02 ), (  1.29477734767760e-02 , -4.08181704267577e-02 ,  1.30395382414031e-03 ), (  4.24885994011587e-04 ,  2.15107073748631e-03 , -1.39148029314400e-02 ), (  3.36253599568686e-04 ,  3.88447745033494e-03 , -1.97377999334930e-02 ), ( -6.61061592184173e-03 ,  2.06973135737414e-02 , -9.46778005412389e-05 ), ( -2.06850655568149e-02 ,  5.74627047385668e-02 ,  2.88966154320564e-02 ), ( -1.90034487268360e-02 ,  6.33007217508657e-02 , -1.54769495934924e-02 ), ( -2.27233448939688e-02 ,  7.52604092524772e-02 , -1.67817706510836e-02 ), ( -1.67336131493115e-02 ,  7.27772224080956e-02 , -8.17555554242184e-02 ), ( -1.97831682663396e-02 ,  8.69711573163882e-02 , -1.00377263119591e-01 ), ( -8.49613558415377e-03 ,  4.71026760275649e-02 , -8.21027934280728e-02 ), ( -1.85801247869260e-02 ,  6.67289400821420e-02 , -3.44791463843032e-02 ), ( -2.42469940229704e-02 ,  9.27508182648225e-02 , -6.76669719294010e-02 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 4, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 4, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: getnumatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: Executing script function "cv_getnumatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: getnumactiveatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: Executing script function "cv_getnumactiveatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: getnumactiveatomgroups
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: Executing script function "cv_getnumactiveatomgroups"
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 5
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 5, atoms_ids[size = 51] = { 3, 13, 23, 33, 43, 53, 63, 73, 83, 98, 0, 5, 9, 10, 11, 15, 19, 20, 21, 25, 29, 30, 31, 35, 39, 40, 41, 45, 49, 50, 51, 55, 59, 60, 61, 65, 69, 70, 71, 75, 79, 80, 81, 85, 89, 90, 91, 92, 93, 96, 100 }
+colvars: Step 5, atoms_refcount[size = 51] = { 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2 }
+colvars: Step 5, atoms_masses[size = 51] = { 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011 }
+colvars: Step 5, atoms_charges[size = 51] = { -0.1, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, -0.62, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, -0.27 }
+colvars: Step 5, atoms_positions[size = 51] = { (  6.99563610161170e+00 , -4.98503892706968e-01 , -6.55144260776711e-01 ), (  6.17518454000746e+00 , -1.22599941856973e-01 ,  3.06265661630405e+00 ), (  5.22044136575024e+00 ,  3.59636347002717e+00 ,  2.88126440825592e+00 ), (  2.66872516175658e+00 ,  3.17380267993491e+00 , -8.63696039640049e-02 ), (  1.14374551670247e+00 ,  1.32834336786492e-02 ,  1.68839829853984e+00 ), (  8.29610470417314e-01 ,  1.90012297295150e+00 ,  5.07399500921444e+00 ), ( -1.46991291847253e+00 ,  4.59046689134105e+00 ,  3.53759696207979e+00 ), ( -3.71928382675516e+00 ,  1.90741187103812e+00 ,  2.07120736941770e+00 ), ( -3.77412760398606e+00 ,  1.00500392768093e-01 ,  5.47908217445313e+00 ), ( -4.90998446734960e+00 ,  3.23779213227859e+00 ,  7.21434460879026e+00 ), (  8.38991416946031e+00 ,  4.34744283801044e-02 , -7.54163337428754e-01 ), (  7.04058385339468e+00 , -2.01841181213503e+00 , -1.01705397294164e+00 ), (  6.25717478560494e+00 , -2.58987924142412e-01 ,  6.59483395844771e-01 ), (  5.00417327828658e+00 , -2.07603759314844e-01 ,  6.62847998269442e-01 ), (  6.90231392507291e+00 , -2.69900534616565e-01 ,  1.80683414788354e+00 ), (  7.17535046708298e+00 , -3.21245899628467e-01 ,  4.29839323444256e+00 ), (  5.30378299336962e+00 ,  1.11968965139921e+00 ,  3.28489244358638e+00 ), (  4.08662232263213e+00 ,  1.06780278031954e+00 ,  3.62009299652820e+00 ), (  5.87535076136378e+00 ,  2.31236954087246e+00 ,  2.97004540671202e+00 ), (  6.33556455915016e+00 ,  4.60684453637470e+00 ,  2.46139494196801e+00 ), (  3.89732266249652e+00 ,  3.71955925026888e+00 ,  2.02059535617916e+00 ), (  2.90986615327995e+00 ,  4.11524441189183e+00 ,  2.55386708194059e+00 ), (  3.82398273094590e+00 ,  3.24270864770465e+00 ,  7.77144401084123e-01 ), (  3.04763628296157e+00 ,  2.72372130407814e+00 , -1.59634805337209e+00 ), (  1.62295199883903e+00 ,  2.15235649040217e+00 ,  5.82544903358095e-01 ), (  4.32785933256953e-01 ,  2.44777319480663e+00 ,  5.56967165146106e-01 ), (  1.97242553380123e+00 ,  1.01150485189189e+00 ,  1.05346125179603e+00 ), (  2.01513019534791e+00 , -1.18698818787427e+00 ,  2.02188658528241e+00 ), (  5.13508681003715e-01 ,  5.99457309942489e-01 ,  2.99943529503834e+00 ), ( -6.75606530375219e-01 ,  3.76341588023421e-01 ,  3.18549204920889e+00 ), (  1.29543363002580e+00 ,  1.31433244180415e+00 ,  3.82604179198285e+00 ), (  2.05862067334984e+00 ,  2.58945890510769e+00 ,  5.62175929581512e+00 ), ( -3.58818415893731e-01 ,  2.92017368887383e+00 ,  4.98513015455206e+00 ), ( -1.17608652400434e+00 ,  3.02611302167691e+00 ,  5.90404717741884e+00 ), ( -4.08842716607003e-01 ,  3.69413638103649e+00 ,  3.86106843551950e+00 ), ( -7.59066696067204e-01 ,  5.38307641646853e+00 ,  2.40949753261055e+00 ), ( -2.71897569349727e+00 ,  3.89603493340364e+00 ,  2.93629882356590e+00 ), ( -3.85355415447074e+00 ,  4.42029486846224e+00 ,  2.85518408075113e+00 ), ( -2.57518229108618e+00 ,  2.61161322572639e+00 ,  2.49531965090499e+00 ), ( -3.41091446326512e+00 ,  8.05634864431185e-01 ,  9.93790600929584e-01 ), ( -4.31703973178664e+00 ,  1.10222496869058e+00 ,  3.22574946686357e+00 ), ( -5.53583422746099e+00 ,  9.23282583266972e-01 ,  3.34554218366208e+00 ), ( -3.46994111270676e+00 ,  6.33956032883665e-01 ,  4.15762259059358e+00 ), ( -2.41703724067338e+00 , -4.09501773354755e-01 ,  6.13762485954616e+00 ), ( -4.46664233397935e+00 ,  1.00210820754888e+00 ,  6.41701701798230e+00 ), ( -5.32373797182862e+00 ,  5.98763218038510e-01 ,  7.18248858862412e+00 ), ( -6.29741564777949e+00 ,  3.54910216134629e+00 ,  6.69975370467402e+00 ), ( -6.91617019997971e+00 ,  4.30435513329031e+00 ,  7.41763267006639e+00 ), ( -6.74999730566890e+00 ,  3.20875273708202e+00 ,  5.50831792549043e+00 ), ( -4.08343576274177e+00 ,  2.29950907626712e+00 ,  6.47986891589456e+00 ), ( -4.07382566901237e+00 ,  4.50309368156246e+00 ,  7.26801347384081e+00 ) }
+colvars: Step 5, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 5, atom_groups_ids[size = 0] = 
+colvars: Step 5, atom_groups_refcount[size = 0] = 
+colvars: Step 5, atom_groups_masses[size = 0] = 
+colvars: Step 5, atom_groups_charges[size = 0] = 
+colvars: Step 5, atom_groups_coms[size = 0] = 
+colvars: Step 5, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 5, volmaps_ids[size = 0] = 
+colvars: Step 5, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 5
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   [3/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = fitting, cvc = 0
+colvars:   [2/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = main, cvc = 0
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar "fitting", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar "main", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:     Colvar component no. 1 within colvar "one" has value (  9.99595445042046e-01 ,  1.99079588911540e-02 ,  1.38036322974998e-02 , -1.49023206037944e-02 ).
+colvars:   Calculating gradients of colvar "one".
+colvars:     Calculating fit gradients.
+colvars:     Colvar component no. 1 within colvar "main" has value (  6.99563610161170e+00 , -4.98503892706968e-01 , -6.55144260776711e-01 ,  6.17518454000746e+00 , -1.22599941856973e-01 ,  3.06265661630405e+00 ,  5.22044136575024e+00 ,  3.59636347002717e+00 ,  2.88126440825592e+00 ,  2.66872516175658e+00 ,  3.17380267993491e+00 , -8.63696039640049e-02 ,  1.14374551670247e+00 ,  1.32834336786492e-02 ,  1.68839829853984e+00 ,  8.29610470417314e-01 ,  1.90012297295150e+00 ,  5.07399500921444e+00 , -1.46991291847253e+00 ,  4.59046689134105e+00 ,  3.53759696207979e+00 , -3.71928382675516e+00 ,  1.90741187103812e+00 ,  2.07120736941770e+00 , -3.77412760398606e+00 ,  1.00500392768093e-01 ,  5.47908217445313e+00 , -4.90998446734960e+00 ,  3.23779213227859e+00 ,  7.21434460879026e+00 ).
+colvars:   Calculating gradients of colvar "main".
+colvars:     Done calculating gradients of colvar "main".
+colvars:   Done calculating colvar "main".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Colvar component no. 1 within colvar "fitting" has value (  8.38991416946031e+00 ,  4.34744283801044e-02 , -7.54163337428754e-01 ,  6.99563610161170e+00 , -4.98503892706968e-01 , -6.55144260776711e-01 ,  7.04058385339468e+00 , -2.01841181213503e+00 , -1.01705397294164e+00 ,  6.25717478560494e+00 , -2.58987924142412e-01 ,  6.59483395844771e-01 ,  5.00417327828658e+00 , -2.07603759314844e-01 ,  6.62847998269442e-01 ,  6.90231392507291e+00 , -2.69900534616565e-01 ,  1.80683414788354e+00 ,  6.17518454000746e+00 , -1.22599941856973e-01 ,  3.06265661630405e+00 ,  7.17535046708298e+00 , -3.21245899628467e-01 ,  4.29839323444256e+00 ,  5.30378299336962e+00 ,  1.11968965139921e+00 ,  3.28489244358638e+00 ,  4.08662232263213e+00 ,  1.06780278031954e+00 ,  3.62009299652820e+00 ,  5.87535076136378e+00 ,  2.31236954087246e+00 ,  2.97004540671202e+00 ,  5.22044136575024e+00 ,  3.59636347002717e+00 ,  2.88126440825592e+00 ,  6.33556455915016e+00 ,  4.60684453637470e+00 ,  2.46139494196801e+00 ,  3.89732266249652e+00 ,  3.71955925026888e+00 ,  2.02059535617916e+00 ,  2.90986615327995e+00 ,  4.11524441189183e+00 ,  2.55386708194059e+00 ,  3.82398273094590e+00 ,  3.24270864770465e+00 ,  7.77144401084123e-01 ,  2.66872516175658e+00 ,  3.17380267993491e+00 , -8.63696039640049e-02 ,  3.04763628296157e+00 ,  2.72372130407814e+00 , -1.59634805337209e+00 ,  1.62295199883903e+00 ,  2.15235649040217e+00 ,  5.82544903358095e-01 ,  4.32785933256953e-01 ,  2.44777319480663e+00 ,  5.56967165146106e-01 ,  1.97242553380123e+00 ,  1.01150485189189e+00 ,  1.05346125179603e+00 ,  1.14374551670247e+00 ,  1.32834336786492e-02 ,  1.68839829853984e+00 ,  2.01513019534791e+00 , -1.18698818787427e+00 ,  2.02188658528241e+00 ,  5.13508681003715e-01 ,  5.99457309942489e-01 ,  2.99943529503834e+00 , -6.75606530375219e-01 ,  3.76341588023421e-01 ,  3.18549204920889e+00 ,  1.29543363002580e+00 ,  1.31433244180415e+00 ,  3.82604179198285e+00 ,  8.29610470417314e-01 ,  1.90012297295150e+00 ,  5.07399500921444e+00 ,  2.05862067334984e+00 ,  2.58945890510769e+00 ,  5.62175929581512e+00 , -3.58818415893731e-01 ,  2.92017368887383e+00 ,  4.98513015455206e+00 , -1.17608652400434e+00 ,  3.02611302167691e+00 ,  5.90404717741884e+00 , -4.08842716607003e-01 ,  3.69413638103649e+00 ,  3.86106843551950e+00 , -1.46991291847253e+00 ,  4.59046689134105e+00 ,  3.53759696207979e+00 , -7.59066696067204e-01 ,  5.38307641646853e+00 ,  2.40949753261055e+00 , -2.71897569349727e+00 ,  3.89603493340364e+00 ,  2.93629882356590e+00 , -3.85355415447074e+00 ,  4.42029486846224e+00 ,  2.85518408075113e+00 , -2.57518229108618e+00 ,  2.61161322572639e+00 ,  2.49531965090499e+00 , -3.71928382675516e+00 ,  1.90741187103812e+00 ,  2.07120736941770e+00 , -3.41091446326512e+00 ,  8.05634864431185e-01 ,  9.93790600929584e-01 , -4.31703973178664e+00 ,  1.10222496869058e+00 ,  3.22574946686357e+00 , -5.53583422746099e+00 ,  9.23282583266972e-01 ,  3.34554218366208e+00 , -3.46994111270676e+00 ,  6.33956032883665e-01 ,  4.15762259059358e+00 , -3.77412760398606e+00 ,  1.00500392768093e-01 ,  5.47908217445313e+00 , -2.41703724067338e+00 , -4.09501773354755e-01 ,  6.13762485954616e+00 , -4.46664233397935e+00 ,  1.00210820754888e+00 ,  6.41701701798230e+00 , -5.32373797182862e+00 ,  5.98763218038510e-01 ,  7.18248858862412e+00 , -6.29741564777949e+00 ,  3.54910216134629e+00 ,  6.69975370467402e+00 , -6.91617019997971e+00 ,  4.30435513329031e+00 ,  7.41763267006639e+00 , -6.74999730566890e+00 ,  3.20875273708202e+00 ,  5.50831792549043e+00 , -4.08343576274177e+00 ,  2.29950907626712e+00 ,  6.47986891589456e+00 , -4.90998446734960e+00 ,  3.23779213227859e+00 ,  7.21434460879026e+00 , -4.07382566901237e+00 ,  4.50309368156246e+00 ,  7.26801347384081e+00 ).
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:   Calculating gradients of colvar "fitting".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating gradients of colvar "fitting".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:   Done calculating colvar "fitting".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value (  9.99595445042046e-01 ,  1.99079588911540e-02 ,  1.38036322974998e-02 , -1.49023206037944e-02 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "main"'s properties.
+colvars:   Colvar "main" has value (  6.99563610161170e+00 , -4.98503892706968e-01 , -6.55144260776711e-01 ,  6.17518454000746e+00 , -1.22599941856973e-01 ,  3.06265661630405e+00 ,  5.22044136575024e+00 ,  3.59636347002717e+00 ,  2.88126440825592e+00 ,  2.66872516175658e+00 ,  3.17380267993491e+00 , -8.63696039640049e-02 ,  1.14374551670247e+00 ,  1.32834336786492e-02 ,  1.68839829853984e+00 ,  8.29610470417314e-01 ,  1.90012297295150e+00 ,  5.07399500921444e+00 , -1.46991291847253e+00 ,  4.59046689134105e+00 ,  3.53759696207979e+00 , -3.71928382675516e+00 ,  1.90741187103812e+00 ,  2.07120736941770e+00 , -3.77412760398606e+00 ,  1.00500392768093e-01 ,  5.47908217445313e+00 , -4.90998446734960e+00 ,  3.23779213227859e+00 ,  7.21434460879026e+00 ).
+colvars:   Done calculating colvar "main"'s properties.
+colvars:   Calculating colvar "fitting"'s properties.
+colvars:   Colvar "fitting" has value (  8.38991416946031e+00 ,  4.34744283801044e-02 , -7.54163337428754e-01 ,  6.99563610161170e+00 , -4.98503892706968e-01 , -6.55144260776711e-01 ,  7.04058385339468e+00 , -2.01841181213503e+00 , -1.01705397294164e+00 ,  6.25717478560494e+00 , -2.58987924142412e-01 ,  6.59483395844771e-01 ,  5.00417327828658e+00 , -2.07603759314844e-01 ,  6.62847998269442e-01 ,  6.90231392507291e+00 , -2.69900534616565e-01 ,  1.80683414788354e+00 ,  6.17518454000746e+00 , -1.22599941856973e-01 ,  3.06265661630405e+00 ,  7.17535046708298e+00 , -3.21245899628467e-01 ,  4.29839323444256e+00 ,  5.30378299336962e+00 ,  1.11968965139921e+00 ,  3.28489244358638e+00 ,  4.08662232263213e+00 ,  1.06780278031954e+00 ,  3.62009299652820e+00 ,  5.87535076136378e+00 ,  2.31236954087246e+00 ,  2.97004540671202e+00 ,  5.22044136575024e+00 ,  3.59636347002717e+00 ,  2.88126440825592e+00 ,  6.33556455915016e+00 ,  4.60684453637470e+00 ,  2.46139494196801e+00 ,  3.89732266249652e+00 ,  3.71955925026888e+00 ,  2.02059535617916e+00 ,  2.90986615327995e+00 ,  4.11524441189183e+00 ,  2.55386708194059e+00 ,  3.82398273094590e+00 ,  3.24270864770465e+00 ,  7.77144401084123e-01 ,  2.66872516175658e+00 ,  3.17380267993491e+00 , -8.63696039640049e-02 ,  3.04763628296157e+00 ,  2.72372130407814e+00 , -1.59634805337209e+00 ,  1.62295199883903e+00 ,  2.15235649040217e+00 ,  5.82544903358095e-01 ,  4.32785933256953e-01 ,  2.44777319480663e+00 ,  5.56967165146106e-01 ,  1.97242553380123e+00 ,  1.01150485189189e+00 ,  1.05346125179603e+00 ,  1.14374551670247e+00 ,  1.32834336786492e-02 ,  1.68839829853984e+00 ,  2.01513019534791e+00 , -1.18698818787427e+00 ,  2.02188658528241e+00 ,  5.13508681003715e-01 ,  5.99457309942489e-01 ,  2.99943529503834e+00 , -6.75606530375219e-01 ,  3.76341588023421e-01 ,  3.18549204920889e+00 ,  1.29543363002580e+00 ,  1.31433244180415e+00 ,  3.82604179198285e+00 ,  8.29610470417314e-01 ,  1.90012297295150e+00 ,  5.07399500921444e+00 ,  2.05862067334984e+00 ,  2.58945890510769e+00 ,  5.62175929581512e+00 , -3.58818415893731e-01 ,  2.92017368887383e+00 ,  4.98513015455206e+00 , -1.17608652400434e+00 ,  3.02611302167691e+00 ,  5.90404717741884e+00 , -4.08842716607003e-01 ,  3.69413638103649e+00 ,  3.86106843551950e+00 , -1.46991291847253e+00 ,  4.59046689134105e+00 ,  3.53759696207979e+00 , -7.59066696067204e-01 ,  5.38307641646853e+00 ,  2.40949753261055e+00 , -2.71897569349727e+00 ,  3.89603493340364e+00 ,  2.93629882356590e+00 , -3.85355415447074e+00 ,  4.42029486846224e+00 ,  2.85518408075113e+00 , -2.57518229108618e+00 ,  2.61161322572639e+00 ,  2.49531965090499e+00 , -3.71928382675516e+00 ,  1.90741187103812e+00 ,  2.07120736941770e+00 , -3.41091446326512e+00 ,  8.05634864431185e-01 ,  9.93790600929584e-01 , -4.31703973178664e+00 ,  1.10222496869058e+00 ,  3.22574946686357e+00 , -5.53583422746099e+00 ,  9.23282583266972e-01 ,  3.34554218366208e+00 , -3.46994111270676e+00 ,  6.33956032883665e-01 ,  4.15762259059358e+00 , -3.77412760398606e+00 ,  1.00500392768093e-01 ,  5.47908217445313e+00 , -2.41703724067338e+00 , -4.09501773354755e-01 ,  6.13762485954616e+00 , -4.46664233397935e+00 ,  1.00210820754888e+00 ,  6.41701701798230e+00 , -5.32373797182862e+00 ,  5.98763218038510e-01 ,  7.18248858862412e+00 , -6.29741564777949e+00 ,  3.54910216134629e+00 ,  6.69975370467402e+00 , -6.91617019997971e+00 ,  4.30435513329031e+00 ,  7.41763267006639e+00 , -6.74999730566890e+00 ,  3.20875273708202e+00 ,  5.50831792549043e+00 , -4.08343576274177e+00 ,  2.29950907626712e+00 ,  6.47986891589456e+00 , -4.90998446734960e+00 ,  3.23779213227859e+00 ,  7.21434460879026e+00 , -4.07382566901237e+00 ,  4.50309368156246e+00 ,  7.26801347384081e+00 ).
+colvars:   Done calculating colvar "fitting"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( -0.306059 , 17.0062 , 17.202 , 18.1229 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( -0.306059 , 17.0062 , 17.202 , 18.1229 ) to colvar "one".
+colvars: Adding total bias energy: 11.4206
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "main".
+colvars:   Done updating colvar "main".
+colvars:   Updating colvar "fitting".
+colvars:   Done updating colvar "fitting".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( -0.306059 , 17.0062 , 17.202 , 18.1229 )
+colvars:   Applying force on main group :
+colvars:   ( -0.0909638 , 0.386284 , -0.471181 )
+colvars:   ( 0.014807 , 0.0443021 , -0.305371 )
+colvars:   ( -0.0457855 , 0.10226 , 0.0914018 )
+colvars:   ( -0.115822 , 0.303249 , 0.0723549 )
+colvars:   ( -0.0218569 , 0.120851 , -0.213149 )
+colvars:   ( 0.0835114 , -0.220651 , -0.0450438 )
+colvars:   ( 0.0080638 , -0.108924 , 0.307986 )
+colvars:   ( -0.0489315 , 0.0763321 , 0.215154 )
+colvars:   ( 0.0804605 , -0.231668 , 0.0246104 )
+colvars:   ( 0.136517 , -0.472035 , 0.323238 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.0242606 , -0.0994173 , 0.0944948 )
+colvars:   ( 0.0197707 , -0.0822038 , 0.0817612 )
+colvars:   ( 0.0264346 , -0.097273 , 0.0586336 )
+colvars:   ( 0.0122533 , -0.0561471 , 0.0715266 )
+colvars:   ( 0.012396 , -0.0538374 , 0.0604746 )
+colvars:   ( 0.00547639 , -0.0357591 , 0.07474 )
+colvars:   ( -0.00257952 , -0.00906428 , 0.0686987 )
+colvars:   ( -0.00862288 , 0.00829741 , 0.0748511 )
+colvars:   ( -0.00206769 , -0.00351031 , 0.0400063 )
+colvars:   ( -0.00575313 , 0.00905996 , 0.0358072 )
+colvars:   ( 0.00279862 , -0.0135973 , 0.0194383 )
+colvars:   ( 0.00421553 , -0.011025 , -0.00864537 )
+colvars:   ( 0.00925229 , -0.0223408 , -0.0264226 )
+colvars:   ( 0.00881701 , -0.0238629 , -0.0148597 )
+colvars:   ( 0.00673317 , -0.0135422 , -0.0301206 )
+colvars:   ( 0.0150768 , -0.0465736 , -0.00227413 )
+colvars:   ( 0.0197207 , -0.0603837 , -0.00512115 )
+colvars:   ( 0.0275852 , -0.0879414 , 0.00678149 )
+colvars:   ( 0.0142388 , -0.046635 , 0.00848051 )
+colvars:   ( 0.0141908 , -0.0436356 , -0.00294689 )
+colvars:   ( 0.00922085 , -0.0370799 , 0.0330831 )
+colvars:   ( 0.0030209 , -0.0213149 , 0.0476026 )
+colvars:   ( -0.00100338 , -0.0157323 , 0.0756765 )
+colvars:   ( -0.00385421 , 0.00391614 , 0.0326248 )
+colvars:   ( -0.00593813 , 0.0110471 , 0.0301576 )
+colvars:   ( -0.00731435 , 0.017543 , 0.021363 )
+colvars:   ( -0.0132512 , 0.0403702 , 0.00425982 )
+colvars:   ( -0.0161855 , 0.0514338 , -0.00331475 )
+colvars:   ( -0.00968796 , 0.0356008 , -0.0212939 )
+colvars:   ( -0.013717 , 0.0498528 , -0.0279282 )
+colvars:   ( -0.00190365 , 0.0149183 , -0.0359589 )
+colvars:   ( 0.00246414 , 0.00717173 , -0.0596617 )
+colvars:   ( 0.0107213 , -0.0154039 , -0.0726638 )
+colvars:   ( 0.0044257 , -0.000391221 , -0.0539277 )
+colvars:   ( 0.00341955 , 0.00655443 , -0.0691666 )
+colvars:   ( 0.00711359 , -0.014431 , -0.0313262 )
+colvars:   ( 0.00852855 , -0.0210938 , -0.0223482 )
+colvars:   ( 0.0129581 , -0.040844 , 0.00131507 )
+colvars:   ( 0.000429688 , 0.00212923 , -0.0139274 )
+colvars:   ( 0.000341999 , 0.00385646 , -0.0197549 )
+colvars:   ( -0.00660835 , 0.0206895 , -0.000109137 )
+colvars:   ( -0.0148174 , 0.044359 , 0.00790321 )
+colvars:   ( -0.0206865 , 0.0574799 , 0.0288776 )
+colvars:   ( -0.0190067 , 0.0632967 , -0.0155151 )
+colvars:   ( -0.0227269 , 0.0752559 , -0.0168267 )
+colvars:   ( -0.0167418 , 0.072748 , -0.0818199 )
+colvars:   ( -0.0197939 , 0.0869372 , -0.100454 )
+colvars:   ( -0.0085006 , 0.0470643 , -0.0821573 )
+colvars:   ( -0.0185861 , 0.0667214 , -0.0345236 )
+colvars:   ( -0.0222579 , 0.0839955 , -0.057758 )
+colvars:   ( -0.0242599 , 0.0927419 , -0.0677312 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 5.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: colvarmodule::end_of_step(), step = 5.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "main".
+colvars:   End of step for colvar "fitting".
+colvars: ----------------------------------------------------------------------
+colvars: Step 5, atoms_new_colvar_forces = { ( -7.11930917715262e-02 ,  3.04080402889663e-01 , -3.89420117659556e-01 ), (  1.22274699460667e-02 ,  3.52378104756379e-02 , -2.36672496748529e-01 ), ( -4.15700140483639e-02 ,  9.12349296696296e-02 ,  8.27563970021866e-02 ), ( -9.61016217912612e-02 ,  2.42865160914319e-01 ,  6.72337999946861e-02 ), ( -1.88360121209974e-02 ,  9.95358134491225e-02 , -1.65545997411328e-01 ), (  7.02602719142824e-02 , -1.80280636028130e-01 , -4.07839832834661e-02 ), (  1.05279361141261e-02 , -1.01752713338897e-01 ,  2.48323952446562e-01 ), ( -4.04029387005403e-02 ,  5.52382955877266e-02 ,  1.92806022433958e-01 ), (  6.56430458681339e-02 , -1.87308994968492e-01 ,  3.25135719017205e-02 ), (  1.14259433857731e-01 , -3.88039115593396e-01 ,  2.65479921768059e-01 ), (  2.42605798564394e-02 , -9.94172883871254e-02 ,  9.44948179787660e-02 ), (  2.64346007973788e-02 , -9.72729724027510e-02 ,  5.86335564201711e-02 ), (  1.22532987785135e-02 , -5.61471444227930e-02 ,  7.15265885148806e-02 ), (  1.23959564254596e-02 , -5.38374384588434e-02 ,  6.04746134511424e-02 ), (  5.47639039529515e-03 , -3.57590564742181e-02 ,  7.47400233883485e-02 ), ( -8.62288446849312e-03 ,  8.29741139291352e-03 ,  7.48511040577863e-02 ), ( -2.06769030098720e-03 , -3.51031338390929e-03 ,  4.00062583395601e-02 ), ( -5.75313344233234e-03 ,  9.05996009845718e-03 ,  3.58072218150797e-02 ), (  2.79862073872496e-03 , -1.35972818387436e-02 ,  1.94383059596313e-02 ), (  9.25229494769087e-03 , -2.23407885089335e-02 , -2.64225913728223e-02 ), (  8.81700552361751e-03 , -2.38629084835913e-02 , -1.48597374907990e-02 ), (  6.73316724776024e-03 , -1.35421597401508e-02 , -3.01205976460819e-02 ), (  1.50768098167967e-02 , -4.65735796171252e-02 , -2.27412576343031e-03 ), (  2.75851638634807e-02 , -8.79413881509297e-02 ,  6.78148943275173e-03 ), (  1.42388046236963e-02 , -4.66350043773231e-02 ,  8.48051060091069e-03 ), (  1.41908282837240e-02 , -4.36356336581280e-02 , -2.94688817210362e-03 ), (  9.22084526028328e-03 , -3.70798975284593e-02 ,  3.30831159893830e-02 ), ( -1.00338374270740e-03 , -1.57322786602175e-02 ,  7.56765366312058e-02 ), ( -3.85421467521831e-03 ,  3.91614128972128e-03 ,  3.26247802985022e-02 ), ( -5.93813236113047e-03 ,  1.10470979535649e-02 ,  3.01576079069810e-02 ), ( -7.31435281678647e-03 ,  1.75430114049752e-02 ,  2.13630069306248e-02 ), ( -1.61855455840492e-02 ,  5.14338186761766e-02 , -3.31475159770605e-03 ), ( -9.68795659419696e-03 ,  3.56008411236023e-02 , -2.12939333607702e-02 ), ( -1.37170377970814e-02 ,  4.98527717794188e-02 , -2.79281712479423e-02 ), ( -1.90365092081225e-03 ,  1.49183129164942e-02 , -3.59589220985608e-02 ), (  1.07212998249860e-02 , -1.54039102464941e-02 , -7.26638156649286e-02 ), (  4.42569541964384e-03 , -3.91221119058605e-04 , -5.39276752213949e-02 ), (  3.41955036969028e-03 ,  6.55443034604825e-03 , -6.91665708908388e-02 ), (  7.11358937522634e-03 , -1.44310237929892e-02 , -3.13261600722330e-02 ), (  1.29581107015235e-02 , -4.08439956241160e-02 ,  1.31506744524187e-03 ), (  4.29688150890716e-04 ,  2.12923211316452e-03 , -1.39274449810552e-02 ), (  3.41999448111169e-04 ,  3.85645860323836e-03 , -1.97549178900757e-02 ), ( -6.60834719336973e-03 ,  2.06895144376888e-02 , -1.09137290942866e-04 ), ( -2.06864898021626e-02 ,  5.74799121391366e-02 ,  2.88775969811894e-02 ), ( -1.90066753015798e-02 ,  6.32967248326141e-02 , -1.55150723924351e-02 ), ( -2.27269315783031e-02 ,  7.52558980269329e-02 , -1.68267407696857e-02 ), ( -1.67418411274645e-02 ,  7.27480314369913e-02 , -8.18198566656224e-02 ), ( -1.97938715038249e-02 ,  8.69371697033174e-02 , -1.00454140405606e-01 ), ( -8.50060401083803e-03 ,  4.70643098012962e-02 , -8.21572711273281e-02 ), ( -1.85860961724292e-02 ,  6.67213789483478e-02 , -3.45235959012453e-02 ), ( -2.42599397228173e-02 ,  9.27419047946174e-02 , -6.77311545628400e-02 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 5, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 5, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: getnumatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: Executing script function "cv_getnumatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: getnumactiveatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: Executing script function "cv_getnumactiveatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: getnumactiveatomgroups
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: Executing script function "cv_getnumactiveatomgroups"
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 6
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 6, atoms_ids[size = 51] = { 3, 13, 23, 33, 43, 53, 63, 73, 83, 98, 0, 5, 9, 10, 11, 15, 19, 20, 21, 25, 29, 30, 31, 35, 39, 40, 41, 45, 49, 50, 51, 55, 59, 60, 61, 65, 69, 70, 71, 75, 79, 80, 81, 85, 89, 90, 91, 92, 93, 96, 100 }
+colvars: Step 6, atoms_refcount[size = 51] = { 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2 }
+colvars: Step 6, atoms_masses[size = 51] = { 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011 }
+colvars: Step 6, atoms_charges[size = 51] = { -0.1, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, -0.62, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, -0.27 }
+colvars: Step 6, atoms_positions[size = 51] = { (  6.99493480018597e+00 , -5.04379297901734e-01 , -6.50052162350710e-01 ), (  6.17472807340147e+00 , -1.20756132596372e-01 ,  3.07338425721277e+00 ), (  5.21719659130833e+00 ,  3.59600299230110e+00 ,  2.88220182233402e+00 ), (  2.67090204118526e+00 ,  3.16260823283791e+00 , -9.11147529362313e-02 ), (  1.15105085074227e+00 ,  1.60268312697028e-02 ,  1.68923779048385e+00 ), (  8.36368928747995e-01 ,  1.90651209247895e+00 ,  5.06915594697595e+00 ), ( -1.47346129361931e+00 ,  4.58258347619747e+00 ,  3.53839177729346e+00 ), ( -3.71690208956073e+00 ,  1.91064971639681e+00 ,  2.06665837063368e+00 ), ( -3.77765611267382e+00 ,  9.58922869679191e-02 ,  5.48159808807106e+00 ), ( -4.90560218822515e+00 ,  3.23275480884981e+00 ,  7.21383483807126e+00 ), (  8.38258265696262e+00 ,  4.38243100129149e-02 , -7.56382104222420e-01 ), (  7.04192045219270e+00 , -2.02060914336868e+00 , -1.01112290577717e+00 ), (  6.25753590554966e+00 , -2.63457771557847e-01 ,  6.65741443922238e-01 ), (  4.99943109381142e+00 , -2.06375899064417e-01 ,  6.68402217385168e-01 ), (  6.90093561963359e+00 , -2.69965301856802e-01 ,  1.81406531407379e+00 ), (  7.16717712165691e+00 , -3.23458146754260e-01 ,  4.29559376832831e+00 ), (  5.30121783117646e+00 ,  1.11685822545891e+00 ,  3.29017447218684e+00 ), (  4.08866909362767e+00 ,  1.06471375415143e+00 ,  3.62355786680440e+00 ), (  5.87584158988332e+00 ,  2.30246881392760e+00 ,  2.97582888298279e+00 ), (  6.33732307001950e+00 ,  4.59625731267736e+00 ,  2.45800600680124e+00 ), (  3.89839358867627e+00 ,  3.72599175789973e+00 ,  2.02046961436480e+00 ), (  2.90163540534503e+00 ,  4.11596876949475e+00 ,  2.54885550333542e+00 ), (  3.82819600568103e+00 ,  3.24202965650929e+00 ,  7.73299000208280e-01 ), (  3.04578559538098e+00 ,  2.72177914885088e+00 , -1.59761039065790e+00 ), (  1.61192967513041e+00 ,  2.15264238962059e+00 ,  5.82516535282582e-01 ), (  4.35699172716917e-01 ,  2.45511719345588e+00 ,  5.52829531001574e-01 ), (  1.97032030969334e+00 ,  1.01269595755177e+00 ,  1.05317099128788e+00 ), (  2.01508154651517e+00 , -1.18093050219450e+00 ,  2.02059001174608e+00 ), (  5.19103423671912e-01 ,  6.03756666017072e-01 ,  2.99165961952302e+00 ), ( -6.72883032654414e-01 ,  3.71996156105769e-01 ,  3.18268109245736e+00 ), (  1.30140542526947e+00 ,  1.31800411947884e+00 ,  3.82826976117474e+00 ), (  2.05280922814607e+00 ,  2.59253779797391e+00 ,  5.62263770016876e+00 ), ( -3.59832686823414e-01 ,  2.91967309951782e+00 ,  4.98446195944640e+00 ), ( -1.17385281199993e+00 ,  3.02957112786579e+00 ,  5.90498806934502e+00 ), ( -4.16761854132303e-01 ,  3.68862004966679e+00 ,  3.85704173976496e+00 ), ( -7.54830303469802e-01 ,  5.38548901830445e+00 ,  2.41222293495336e+00 ), ( -2.72548053241780e+00 ,  3.89461342424708e+00 ,  2.93357180714467e+00 ), ( -3.85197581996961e+00 ,  4.42598811644207e+00 ,  2.85071362759558e+00 ), ( -2.58095942386458e+00 ,  2.61071432045923e+00 ,  2.49010599798433e+00 ), ( -3.41297284282220e+00 ,  8.12226602873634e-01 ,  9.86016881846042e-01 ), ( -4.30944464817421e+00 ,  1.09536946285025e+00 ,  3.23153342065134e+00 ), ( -5.53786626974458e+00 ,  9.16228900280573e-01 ,  3.34348533623050e+00 ), ( -3.46428473921671e+00 ,  6.37623099911245e-01 ,  4.15086559946625e+00 ), ( -2.40918974321355e+00 , -3.98829720444863e-01 ,  6.14201010890720e+00 ), ( -4.46899904079206e+00 ,  9.97906639586094e-01 ,  6.41804406230523e+00 ), ( -5.32313898017923e+00 ,  6.01566474951886e-01 ,  7.18445002183292e+00 ), ( -6.29673905995442e+00 ,  3.55136787590008e+00 ,  6.70166252586319e+00 ), ( -6.91378496041778e+00 ,  4.30133048619226e+00 ,  7.41827299697696e+00 ), ( -6.74623083860888e+00 ,  3.20886665458916e+00 ,  5.51167990428870e+00 ), ( -4.08746458299264e+00 ,  2.30180170026646e+00 ,  6.48176168239612e+00 ), ( -4.07860289237029e+00 ,  4.51188822781000e+00 ,  7.27139331822636e+00 ) }
+colvars: Step 6, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 6, atom_groups_ids[size = 0] = 
+colvars: Step 6, atom_groups_refcount[size = 0] = 
+colvars: Step 6, atom_groups_masses[size = 0] = 
+colvars: Step 6, atom_groups_charges[size = 0] = 
+colvars: Step 6, atom_groups_coms[size = 0] = 
+colvars: Step 6, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 6, volmaps_ids[size = 0] = 
+colvars: Step 6, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 6
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   [1/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = main, cvc = 0
+colvars:   Calculating colvar components.
+colvars:   [2/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = fitting, cvc = 0
+colvars:   Calculating colvar "main", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar "fitting", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:     Colvar component no. 1 within colvar "main" has value (  6.99493480018597e+00 , -5.04379297901734e-01 , -6.50052162350710e-01 ,  6.17472807340147e+00 , -1.20756132596372e-01 ,  3.07338425721277e+00 ,  5.21719659130833e+00 ,  3.59600299230110e+00 ,  2.88220182233402e+00 ,  2.67090204118526e+00 ,  3.16260823283791e+00 , -9.11147529362313e-02 ,  1.15105085074227e+00 ,  1.60268312697028e-02 ,  1.68923779048385e+00 ,  8.36368928747995e-01 ,  1.90651209247895e+00 ,  5.06915594697595e+00 , -1.47346129361931e+00 ,  4.58258347619747e+00 ,  3.53839177729346e+00 , -3.71690208956073e+00 ,  1.91064971639681e+00 ,  2.06665837063368e+00 , -3.77765611267382e+00 ,  9.58922869679191e-02 ,  5.48159808807106e+00 , -4.90560218822515e+00 ,  3.23275480884981e+00 ,  7.21383483807126e+00 ).
+colvars:   Calculating gradients of colvar "main".
+colvars:     Colvar component no. 1 within colvar "one" has value (  9.99606346319256e-01 ,  1.96195846631294e-02 ,  1.36473412977861e-02 , -1.46960665286908e-02 ).
+colvars:   Calculating gradients of colvar "one".
+colvars:     Done calculating gradients of colvar "main".
+colvars:   Done calculating colvar "main".
+colvars:     Calculating fit gradients.
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Colvar component no. 1 within colvar "fitting" has value (  8.38258265696262e+00 ,  4.38243100129149e-02 , -7.56382104222420e-01 ,  6.99493480018597e+00 , -5.04379297901734e-01 , -6.50052162350710e-01 ,  7.04192045219270e+00 , -2.02060914336868e+00 , -1.01112290577717e+00 ,  6.25753590554966e+00 , -2.63457771557847e-01 ,  6.65741443922238e-01 ,  4.99943109381142e+00 , -2.06375899064417e-01 ,  6.68402217385168e-01 ,  6.90093561963359e+00 , -2.69965301856802e-01 ,  1.81406531407379e+00 ,  6.17472807340147e+00 , -1.20756132596372e-01 ,  3.07338425721277e+00 ,  7.16717712165691e+00 , -3.23458146754260e-01 ,  4.29559376832831e+00 ,  5.30121783117646e+00 ,  1.11685822545891e+00 ,  3.29017447218684e+00 ,  4.08866909362767e+00 ,  1.06471375415143e+00 ,  3.62355786680440e+00 ,  5.87584158988332e+00 ,  2.30246881392760e+00 ,  2.97582888298279e+00 ,  5.21719659130833e+00 ,  3.59600299230110e+00 ,  2.88220182233402e+00 ,  6.33732307001950e+00 ,  4.59625731267736e+00 ,  2.45800600680124e+00 ,  3.89839358867627e+00 ,  3.72599175789973e+00 ,  2.02046961436480e+00 ,  2.90163540534503e+00 ,  4.11596876949475e+00 ,  2.54885550333542e+00 ,  3.82819600568103e+00 ,  3.24202965650929e+00 ,  7.73299000208280e-01 ,  2.67090204118526e+00 ,  3.16260823283791e+00 , -9.11147529362313e-02 ,  3.04578559538098e+00 ,  2.72177914885088e+00 , -1.59761039065790e+00 ,  1.61192967513041e+00 ,  2.15264238962059e+00 ,  5.82516535282582e-01 ,  4.35699172716917e-01 ,  2.45511719345588e+00 ,  5.52829531001574e-01 ,  1.97032030969334e+00 ,  1.01269595755177e+00 ,  1.05317099128788e+00 ,  1.15105085074227e+00 ,  1.60268312697028e-02 ,  1.68923779048385e+00 ,  2.01508154651517e+00 , -1.18093050219450e+00 ,  2.02059001174608e+00 ,  5.19103423671912e-01 ,  6.03756666017072e-01 ,  2.99165961952302e+00 , -6.72883032654414e-01 ,  3.71996156105769e-01 ,  3.18268109245736e+00 ,  1.30140542526947e+00 ,  1.31800411947884e+00 ,  3.82826976117474e+00 ,  8.36368928747995e-01 ,  1.90651209247895e+00 ,  5.06915594697595e+00 ,  2.05280922814607e+00 ,  2.59253779797391e+00 ,  5.62263770016876e+00 , -3.59832686823414e-01 ,  2.91967309951782e+00 ,  4.98446195944640e+00 , -1.17385281199993e+00 ,  3.02957112786579e+00 ,  5.90498806934502e+00 , -4.16761854132303e-01 ,  3.68862004966679e+00 ,  3.85704173976496e+00 , -1.47346129361931e+00 ,  4.58258347619747e+00 ,  3.53839177729346e+00 , -7.54830303469802e-01 ,  5.38548901830445e+00 ,  2.41222293495336e+00 , -2.72548053241780e+00 ,  3.89461342424708e+00 ,  2.93357180714467e+00 , -3.85197581996961e+00 ,  4.42598811644207e+00 ,  2.85071362759558e+00 , -2.58095942386458e+00 ,  2.61071432045923e+00 ,  2.49010599798433e+00 , -3.71690208956073e+00 ,  1.91064971639681e+00 ,  2.06665837063368e+00 , -3.41297284282220e+00 ,  8.12226602873634e-01 ,  9.86016881846042e-01 , -4.30944464817421e+00 ,  1.09536946285025e+00 ,  3.23153342065134e+00 , -5.53786626974458e+00 ,  9.16228900280573e-01 ,  3.34348533623050e+00 , -3.46428473921671e+00 ,  6.37623099911245e-01 ,  4.15086559946625e+00 , -3.77765611267382e+00 ,  9.58922869679191e-02 ,  5.48159808807106e+00 , -2.40918974321355e+00 , -3.98829720444863e-01 ,  6.14201010890720e+00 , -4.46899904079206e+00 ,  9.97906639586094e-01 ,  6.41804406230523e+00 , -5.32313898017923e+00 ,  6.01566474951886e-01 ,  7.18445002183292e+00 , -6.29673905995442e+00 ,  3.55136787590008e+00 ,  6.70166252586319e+00 , -6.91378496041778e+00 ,  4.30133048619226e+00 ,  7.41827299697696e+00 , -6.74623083860888e+00 ,  3.20886665458916e+00 ,  5.51167990428870e+00 , -4.08746458299264e+00 ,  2.30180170026646e+00 ,  6.48176168239612e+00 , -4.90560218822515e+00 ,  3.23275480884981e+00 ,  7.21383483807126e+00 , -4.07860289237029e+00 ,  4.51188822781000e+00 ,  7.27139331822636e+00 ).
+colvars:   Calculating gradients of colvar "fitting".
+colvars:     Done calculating gradients of colvar "fitting".
+colvars:   Done calculating colvar "fitting".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value (  9.99606346319256e-01 ,  1.96195846631294e-02 ,  1.36473412977861e-02 , -1.46960665286908e-02 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "main"'s properties.
+colvars:   Colvar "main" has value (  6.99493480018597e+00 , -5.04379297901734e-01 , -6.50052162350710e-01 ,  6.17472807340147e+00 , -1.20756132596372e-01 ,  3.07338425721277e+00 ,  5.21719659130833e+00 ,  3.59600299230110e+00 ,  2.88220182233402e+00 ,  2.67090204118526e+00 ,  3.16260823283791e+00 , -9.11147529362313e-02 ,  1.15105085074227e+00 ,  1.60268312697028e-02 ,  1.68923779048385e+00 ,  8.36368928747995e-01 ,  1.90651209247895e+00 ,  5.06915594697595e+00 , -1.47346129361931e+00 ,  4.58258347619747e+00 ,  3.53839177729346e+00 , -3.71690208956073e+00 ,  1.91064971639681e+00 ,  2.06665837063368e+00 , -3.77765611267382e+00 ,  9.58922869679191e-02 ,  5.48159808807106e+00 , -4.90560218822515e+00 ,  3.23275480884981e+00 ,  7.21383483807126e+00 ).
+colvars:   Done calculating colvar "main"'s properties.
+colvars:   Calculating colvar "fitting"'s properties.
+colvars:   Colvar "fitting" has value (  8.38258265696262e+00 ,  4.38243100129149e-02 , -7.56382104222420e-01 ,  6.99493480018597e+00 , -5.04379297901734e-01 , -6.50052162350710e-01 ,  7.04192045219270e+00 , -2.02060914336868e+00 , -1.01112290577717e+00 ,  6.25753590554966e+00 , -2.63457771557847e-01 ,  6.65741443922238e-01 ,  4.99943109381142e+00 , -2.06375899064417e-01 ,  6.68402217385168e-01 ,  6.90093561963359e+00 , -2.69965301856802e-01 ,  1.81406531407379e+00 ,  6.17472807340147e+00 , -1.20756132596372e-01 ,  3.07338425721277e+00 ,  7.16717712165691e+00 , -3.23458146754260e-01 ,  4.29559376832831e+00 ,  5.30121783117646e+00 ,  1.11685822545891e+00 ,  3.29017447218684e+00 ,  4.08866909362767e+00 ,  1.06471375415143e+00 ,  3.62355786680440e+00 ,  5.87584158988332e+00 ,  2.30246881392760e+00 ,  2.97582888298279e+00 ,  5.21719659130833e+00 ,  3.59600299230110e+00 ,  2.88220182233402e+00 ,  6.33732307001950e+00 ,  4.59625731267736e+00 ,  2.45800600680124e+00 ,  3.89839358867627e+00 ,  3.72599175789973e+00 ,  2.02046961436480e+00 ,  2.90163540534503e+00 ,  4.11596876949475e+00 ,  2.54885550333542e+00 ,  3.82819600568103e+00 ,  3.24202965650929e+00 ,  7.73299000208280e-01 ,  2.67090204118526e+00 ,  3.16260823283791e+00 , -9.11147529362313e-02 ,  3.04578559538098e+00 ,  2.72177914885088e+00 , -1.59761039065790e+00 ,  1.61192967513041e+00 ,  2.15264238962059e+00 ,  5.82516535282582e-01 ,  4.35699172716917e-01 ,  2.45511719345588e+00 ,  5.52829531001574e-01 ,  1.97032030969334e+00 ,  1.01269595755177e+00 ,  1.05317099128788e+00 ,  1.15105085074227e+00 ,  1.60268312697028e-02 ,  1.68923779048385e+00 ,  2.01508154651517e+00 , -1.18093050219450e+00 ,  2.02059001174608e+00 ,  5.19103423671912e-01 ,  6.03756666017072e-01 ,  2.99165961952302e+00 , -6.72883032654414e-01 ,  3.71996156105769e-01 ,  3.18268109245736e+00 ,  1.30140542526947e+00 ,  1.31800411947884e+00 ,  3.82826976117474e+00 ,  8.36368928747995e-01 ,  1.90651209247895e+00 ,  5.06915594697595e+00 ,  2.05280922814607e+00 ,  2.59253779797391e+00 ,  5.62263770016876e+00 , -3.59832686823414e-01 ,  2.91967309951782e+00 ,  4.98446195944640e+00 , -1.17385281199993e+00 ,  3.02957112786579e+00 ,  5.90498806934502e+00 , -4.16761854132303e-01 ,  3.68862004966679e+00 ,  3.85704173976496e+00 , -1.47346129361931e+00 ,  4.58258347619747e+00 ,  3.53839177729346e+00 , -7.54830303469802e-01 ,  5.38548901830445e+00 ,  2.41222293495336e+00 , -2.72548053241780e+00 ,  3.89461342424708e+00 ,  2.93357180714467e+00 , -3.85197581996961e+00 ,  4.42598811644207e+00 ,  2.85071362759558e+00 , -2.58095942386458e+00 ,  2.61071432045923e+00 ,  2.49010599798433e+00 , -3.71690208956073e+00 ,  1.91064971639681e+00 ,  2.06665837063368e+00 , -3.41297284282220e+00 ,  8.12226602873634e-01 ,  9.86016881846042e-01 , -4.30944464817421e+00 ,  1.09536946285025e+00 ,  3.23153342065134e+00 , -5.53786626974458e+00 ,  9.16228900280573e-01 ,  3.34348533623050e+00 , -3.46428473921671e+00 ,  6.37623099911245e-01 ,  4.15086559946625e+00 , -3.77765611267382e+00 ,  9.58922869679191e-02 ,  5.48159808807106e+00 , -2.40918974321355e+00 , -3.98829720444863e-01 ,  6.14201010890720e+00 , -4.46899904079206e+00 ,  9.97906639586094e-01 ,  6.41804406230523e+00 , -5.32313898017923e+00 ,  6.01566474951886e-01 ,  7.18445002183292e+00 , -6.29673905995442e+00 ,  3.55136787590008e+00 ,  6.70166252586319e+00 , -6.91378496041778e+00 ,  4.30133048619226e+00 ,  7.41827299697696e+00 , -6.74623083860888e+00 ,  3.20886665458916e+00 ,  5.51167990428870e+00 , -4.08746458299264e+00 ,  2.30180170026646e+00 ,  6.48176168239612e+00 , -4.90560218822515e+00 ,  3.23275480884981e+00 ,  7.21383483807126e+00 , -4.07860289237029e+00 ,  4.51188822781000e+00 ,  7.27139331822636e+00 ).
+colvars:   Done calculating colvar "fitting"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( -0.30256 , 17.0161 , 17.2076 , 18.1168 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( -0.30256 , 17.0161 , 17.2076 , 18.1168 ) to colvar "one".
+colvars: Adding total bias energy: 11.4245
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "main".
+colvars:   Done updating colvar "main".
+colvars:   Updating colvar "fitting".
+colvars:   Done updating colvar "fitting".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( -0.30256 , 17.0161 , 17.2076 , 18.1168 )
+colvars:   Applying force on main group :
+colvars:   ( -0.0909996 , 0.386077 , -0.471804 )
+colvars:   ( 0.0148327 , 0.0438389 , -0.305461 )
+colvars:   ( -0.0457593 , 0.102283 , 0.0917129 )
+colvars:   ( -0.115858 , 0.303639 , 0.0722371 )
+colvars:   ( -0.0218863 , 0.120798 , -0.213543 )
+colvars:   ( 0.0835446 , -0.220962 , -0.0448955 )
+colvars:   ( 0.00808168 , -0.1087 , 0.308388 )
+colvars:   ( -0.0489749 , 0.076829 , 0.215056 )
+colvars:   ( 0.0804539 , -0.231708 , 0.0245252 )
+colvars:   ( 0.136565 , -0.472096 , 0.323784 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.0242815 , -0.0993938 , 0.0945777 )
+colvars:   ( 0.0197853 , -0.0821738 , 0.0818345 )
+colvars:   ( 0.0264473 , -0.0972552 , 0.0587045 )
+colvars:   ( 0.0122634 , -0.0561144 , 0.071585 )
+colvars:   ( 0.0124062 , -0.0538143 , 0.0605256 )
+colvars:   ( 0.00548227 , -0.035713 , 0.0747936 )
+colvars:   ( -0.00257797 , -0.00901257 , 0.0687391 )
+colvars:   ( -0.00862544 , 0.00836465 , 0.0748898 )
+colvars:   ( -0.00206992 , -0.00347136 , 0.0400321 )
+colvars:   ( -0.00575601 , 0.00909652 , 0.0358247 )
+colvars:   ( 0.00279397 , -0.0135673 , 0.0194611 )
+colvars:   ( 0.00420746 , -0.0110081 , -0.00863562 )
+colvars:   ( 0.00924159 , -0.0223299 , -0.0264136 )
+colvars:   ( 0.00881257 , -0.0238605 , -0.0148502 )
+colvars:   ( 0.00672658 , -0.0135467 , -0.0301227 )
+colvars:   ( 0.0150781 , -0.0465758 , -0.00225154 )
+colvars:   ( 0.019726 , -0.060399 , -0.00509691 )
+colvars:   ( 0.0275961 , -0.0879611 , 0.00682117 )
+colvars:   ( 0.0142459 , -0.0466453 , 0.0085028 )
+colvars:   ( 0.0141979 , -0.0436554 , -0.00293238 )
+colvars:   ( 0.00922935 , -0.0370749 , 0.0331121 )
+colvars:   ( 0.00303061 , -0.0213028 , 0.0476297 )
+colvars:   ( -0.000991874 , -0.015703 , 0.0757139 )
+colvars:   ( -0.00384981 , 0.00392961 , 0.0326357 )
+colvars:   ( -0.00593304 , 0.0110561 , 0.0301626 )
+colvars:   ( -0.00731543 , 0.0175621 , 0.0213662 )
+colvars:   ( -0.0132578 , 0.0403898 , 0.00424724 )
+colvars:   ( -0.0161974 , 0.0514616 , -0.00333187 )
+colvars:   ( -0.00969574 , 0.0356034 , -0.0213165 )
+colvars:   ( -0.0137262 , 0.0498531 , -0.0279606 )
+colvars:   ( -0.00191074 , 0.0149085 , -0.035979 )
+colvars:   ( 0.00245645 , 0.00714504 , -0.0596898 )
+colvars:   ( 0.010714 , -0.0154408 , -0.0726872 )
+colvars:   ( 0.00442261 , -0.000425946 , -0.0539534 )
+colvars:   ( 0.00341501 , 0.00651108 , -0.0692028 )
+colvars:   ( 0.00711619 , -0.0144628 , -0.031338 )
+colvars:   ( 0.00853583 , -0.0211312 , -0.0223566 )
+colvars:   ( 0.0129715 , -0.0408783 , 0.00132384 )
+colvars:   ( 0.000435991 , 0.00209977 , -0.0139427 )
+colvars:   ( 0.000349434 , 0.00381892 , -0.0197755 )
+colvars:   ( -0.00660424 , 0.0206762 , -0.000124684 )
+colvars:   ( -0.0148148 , 0.0443547 , 0.00788074 )
+colvars:   ( -0.0206847 , 0.0574942 , 0.0288603 )
+colvars:   ( -0.0190096 , 0.0632881 , -0.0155546 )
+colvars:   ( -0.0227299 , 0.0752456 , -0.0168733 )
+colvars:   ( -0.016755 , 0.0727145 , -0.0818896 )
+colvars:   ( -0.019811 , 0.086899 , -0.100537 )
+colvars:   ( -0.00850939 , 0.0470198 , -0.0822179 )
+colvars:   ( -0.0185938 , 0.0667109 , -0.0345702 )
+colvars:   ( -0.0222711 , 0.0839807 , -0.0578208 )
+colvars:   ( -0.0242784 , 0.0927335 , -0.0677985 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 6.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: colvarmodule::end_of_step(), step = 6.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "main".
+colvars:   End of step for colvar "fitting".
+colvars: ----------------------------------------------------------------------
+colvars: Step 6, atoms_new_colvar_forces = { ( -7.12142262303992e-02 ,  3.03903301715951e-01 , -3.89969129550351e-01 ), (  1.22547356452154e-02 ,  3.48262951672449e-02 , -2.36721963920782e-01 ), ( -4.15518674361304e-02 ,  9.12751560648350e-02 ,  8.30772582640576e-02 ), ( -9.61317320933757e-02 ,  2.43240346979410e-01 ,  6.71401363520435e-02 ), ( -1.88556777097379e-02 ,  9.94952870708496e-02 , -1.65913347874103e-01 ), (  7.02868318338666e-02 , -1.80572282391047e-01 , -4.06482640014998e-02 ), (  1.05381289914209e-02 , -1.01554511095457e-01 ,  2.48698582925828e-01 ), ( -4.04390358015067e-02 ,  5.56977300193672e-02 ,  1.92699294429561e-01 ), (  6.56391566883627e-02 , -1.87353793800463e-01 ,  3.24058940221479e-02 ), (  1.14293775414791e-01 , -3.88114795924072e-01 ,  2.65963163735460e-01 ), (  2.42814729749294e-02 , -9.93938454081909e-02 ,  9.45777245589051e-02 ), (  2.64473139563615e-02 , -9.72552236470947e-02 ,  5.87044852956407e-02 ), (  1.22634185313900e-02 , -5.61144142202651e-02 ,  7.15849993395887e-02 ), (  1.24062468740887e-02 , -5.38142909992529e-02 ,  6.05256176470266e-02 ), (  5.48226526174388e-03 , -3.57129885325300e-02 ,  7.47936140876123e-02 ), ( -8.62544006295660e-03 ,  8.36465137573996e-03 ,  7.48898030521818e-02 ), ( -2.06991625388785e-03 , -3.47135619509690e-03 ,  4.00321364199732e-02 ), ( -5.75601257738078e-03 ,  9.09651790518486e-03 ,  3.58247231259840e-02 ), (  2.79396502781401e-03 , -1.35672817619064e-02 ,  1.94610539947598e-02 ), (  9.24159279432052e-03 , -2.23299181608012e-02 , -2.64135889483069e-02 ), (  8.81256516211873e-03 , -2.38605293913080e-02 , -1.48502275938890e-02 ), (  6.72657734904847e-03 , -1.35466756974881e-02 , -3.01226642825190e-02 ), (  1.50780930352461e-02 , -4.65758441774542e-02 , -2.25154451988603e-03 ), (  2.75961135614895e-02 , -8.79611454331461e-02 ,  6.82117273635849e-03 ), (  1.42459402548999e-02 , -4.66453423016032e-02 ,  8.50280256995158e-03 ), (  1.41979492402755e-02 , -4.36553747142220e-02 , -2.93238398181345e-03 ), (  9.22935271210501e-03 , -3.70749488738609e-02 ,  3.31121184968349e-02 ), ( -9.91874405938806e-04 , -1.57029967626075e-02 ,  7.57139032005495e-02 ), ( -3.84980968726093e-03 ,  3.92961372844109e-03 ,  3.26356944825281e-02 ), ( -5.93303553292432e-03 ,  1.10560962669028e-02 ,  3.01626091603370e-02 ), ( -7.31542887547996e-03 ,  1.75621364522944e-02 ,  2.13662184603644e-02 ), ( -1.61974194508721e-02 ,  5.14615739051056e-02 , -3.33186857750588e-03 ), ( -9.69573856621547e-03 ,  3.56034451247036e-02 , -2.13165194953996e-02 ), ( -1.37262291647893e-02 ,  4.98530577430511e-02 , -2.79605666016103e-02 ), ( -1.91073603828273e-03 ,  1.49085110410628e-02 , -3.59790018535196e-02 ), (  1.07140432385856e-02 , -1.54407701911095e-02 , -7.26871956581507e-02 ), (  4.42261271019295e-03 , -4.25945906022867e-04 , -5.39534073383785e-02 ), (  3.41501168760073e-03 ,  6.51107644294849e-03 , -6.92027722989708e-02 ), (  7.11618928681650e-03 , -1.44627849641823e-02 , -3.13380424647115e-02 ), (  1.29714546559885e-02 , -4.08783185679446e-02 ,  1.32383933489513e-03 ), (  4.35990744562140e-04 ,  2.09976734191279e-03 , -1.39427446383950e-02 ), (  3.49433995726934e-04 ,  3.81891985606549e-03 , -1.97754914609517e-02 ), ( -6.60423860307248e-03 ,  2.06762093489713e-02 , -1.24683954910883e-04 ), ( -2.06847286332335e-02 ,  5.74941934675936e-02 ,  2.88603238042472e-02 ), ( -1.90095738981270e-02 ,  6.32880734562383e-02 , -1.55546171706953e-02 ), ( -2.27299338339649e-02 ,  7.52456489187880e-02 , -1.68733466161828e-02 ), ( -1.67550040694721e-02 ,  7.27145435033735e-02 , -8.18896108779006e-02 ), ( -1.98109971023338e-02 ,  8.68989856646780e-02 , -1.00537483379429e-01 ), ( -8.50939441170508e-03 ,  4.70198123865680e-02 , -8.22179224442125e-02 ), ( -1.85938018440016e-02 ,  6.67108998990059e-02 , -3.45702310150741e-02 ), ( -2.42783793459124e-02 ,  9.27335282708393e-02 , -6.77985489776879e-02 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 6, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 6, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: getnumatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: Executing script function "cv_getnumatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: getnumactiveatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: Executing script function "cv_getnumactiveatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: getnumactiveatomgroups
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: Executing script function "cv_getnumactiveatomgroups"
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 7
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 7, atoms_ids[size = 51] = { 3, 13, 23, 33, 43, 53, 63, 73, 83, 98, 0, 5, 9, 10, 11, 15, 19, 20, 21, 25, 29, 30, 31, 35, 39, 40, 41, 45, 49, 50, 51, 55, 59, 60, 61, 65, 69, 70, 71, 75, 79, 80, 81, 85, 89, 90, 91, 92, 93, 96, 100 }
+colvars: Step 7, atoms_refcount[size = 51] = { 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2 }
+colvars: Step 7, atoms_masses[size = 51] = { 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011 }
+colvars: Step 7, atoms_charges[size = 51] = { -0.1, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, -0.62, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, -0.27 }
+colvars: Step 7, atoms_positions[size = 51] = { (  6.99485530719490e+00 , -5.10425985680666e-01 , -6.45346168659808e-01 ), (  6.17466971546913e+00 , -1.19297096640687e-01 ,  3.08576139157299e+00 ), (  5.21459381623287e+00 ,  3.59581082032017e+00 ,  2.88345243075439e+00 ), (  2.67231964082559e+00 ,  3.15046671427065e+00 , -9.52081712249815e-02 ), (  1.15800463290380e+00 ,  2.06543690640532e-02 ,  1.69008018419135e+00 ), (  8.42629006530245e-01 ,  1.91287265307273e+00 ,  5.06399075875505e+00 ), ( -1.47664328422220e+00 ,  4.57525379165694e+00 ,  3.53842027243101e+00 ), ( -3.71585096120835e+00 ,  1.91136898780560e+00 ,  2.06147382208497e+00 ), ( -3.77951295574175e+00 ,  8.99051557558785e-02 ,  5.48306332241890e+00 ), ( -4.89980266641929e+00 ,  3.22702788570402e+00 ,  7.21349381644343e+00 ), (  8.37538305304503e+00 ,  4.41388436366373e-02 , -7.58420370628889e-01 ), (  7.04349604580040e+00 , -2.02265726988749e+00 , -1.00497131072062e+00 ), (  6.25522460774788e+00 , -2.68813372616657e-01 ,  6.71237658909363e-01 ), (  4.99571529768386e+00 , -2.04737167339236e-01 ,  6.73835332828750e-01 ), (  6.89963042567825e+00 , -2.69867518111498e-01 ,  1.82113732962654e+00 ), (  7.15825925972110e+00 , -3.26075038973168e-01 ,  4.29252129664713e+00 ), (  5.29777291642669e+00 ,  1.11485581894465e+00 ,  3.29515090867905e+00 ), (  4.09183764793830e+00 ,  1.06155560037481e+00 ,  3.62688777360407e+00 ), (  5.87611223212261e+00 ,  2.29249108802361e+00 ,  2.98104274689862e+00 ), (  6.33840321355751e+00 ,  4.58544579972154e+00 ,  2.45450258134005e+00 ), (  3.90029205305377e+00 ,  3.73128961479417e+00 ,  2.02106872693413e+00 ), (  2.89255241484695e+00 ,  4.11734958415672e+00 ,  2.54417065034282e+00 ), (  3.83348919628243e+00 ,  3.24135332817381e+00 ,  7.68916235173976e-01 ), (  3.04353071203136e+00 ,  2.72054289076060e+00 , -1.59676640747671e+00 ), (  1.60103214584909e+00 ,  2.15512270489383e+00 ,  5.80033636968762e-01 ), (  4.38160809087045e-01 ,  2.46256963508408e+00 ,  5.48987035092467e-01 ), (  1.96952395415686e+00 ,  1.01229183432547e+00 ,  1.05405385971704e+00 ), (  2.01535588789458e+00 , -1.17489723375251e+00 ,  2.01896155143762e+00 ), (  5.24660209509410e-01 ,  6.06972818651625e-01 ,  2.98281107089649e+00 ), ( -6.70086561769286e-01 ,  3.67990179325548e-01 ,  3.18028082114786e+00 ), (  1.30680792442861e+00 ,  1.32185223798271e+00 ,  3.83073543750918e+00 ), (  2.04688543780461e+00 ,  2.59583496043008e+00 ,  5.62377552701592e+00 ), ( -3.60097270530168e-01 ,  2.91911566991022e+00 ,  4.98366188587041e+00 ), ( -1.17164793907748e+00 ,  3.03297868408468e+00 ,  5.90562677004631e+00 ), ( -4.24900494521065e-01 ,  3.68187352552472e+00 ,  3.85349760041473e+00 ), ( -7.50500597797001e-01 ,  5.38788478224042e+00 ,  2.41547893958021e+00 ), ( -2.73259299953855e+00 ,  3.89277108698877e+00 ,  2.93102326520036e+00 ), ( -3.84965571878599e+00 ,  4.43168040463526e+00 ,  2.84656291791354e+00 ), ( -2.58610776493422e+00 ,  2.61135177328885e+00 ,  2.48467675279635e+00 ), ( -3.41475456757105e+00 ,  8.19430115626694e-01 ,  9.77920904002122e-01 ), ( -4.30319369163759e+00 ,  1.08873703887392e+00 ,  3.23727183327302e+00 ), ( -5.53931615248954e+00 ,  9.09261305140244e-01 ,  3.34138637797004e+00 ), ( -3.45823338391811e+00 ,  6.41947152323478e-01 ,  4.14507904545802e+00 ), ( -2.40231699169017e+00 , -3.87726330554989e-01 ,  6.14643384948275e+00 ), ( -4.47105640184983e+00 ,  9.94873487392650e-01 ,  6.41982204235366e+00 ), ( -5.32296965964834e+00 ,  6.04019223620338e-01 ,  7.18648618529336e+00 ), ( -6.29456138380652e+00 ,  3.55403516950463e+00 ,  6.70329666258755e+00 ), ( -6.91254218250988e+00 ,  4.29885508871224e+00 ,  7.41956938479278e+00 ), ( -6.74350405756560e+00 ,  3.20882705802776e+00 ,  5.51485123864818e+00 ), ( -4.09208110184442e+00 ,  2.30315441057814e+00 ,  6.48279979579388e+00 ), ( -4.08302349660942e+00 ,  4.52166291620917e+00 ,  7.27530386008066e+00 ) }
+colvars: Step 7, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 7, atom_groups_ids[size = 0] = 
+colvars: Step 7, atom_groups_refcount[size = 0] = 
+colvars: Step 7, atom_groups_masses[size = 0] = 
+colvars: Step 7, atom_groups_charges[size = 0] = 
+colvars: Step 7, atom_groups_coms[size = 0] = 
+colvars: Step 7, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 7, volmaps_ids[size = 0] = 
+colvars: Step 7, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 7
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   [1/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = main, cvc = 0
+colvars:   [3/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = fitting, cvc = 0
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar "fitting", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar "main", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:     Colvar component no. 1 within colvar "main" has value (  6.99485530719490e+00 , -5.10425985680666e-01 , -6.45346168659808e-01 ,  6.17466971546913e+00 , -1.19297096640687e-01 ,  3.08576139157299e+00 ,  5.21459381623287e+00 ,  3.59581082032017e+00 ,  2.88345243075439e+00 ,  2.67231964082559e+00 ,  3.15046671427065e+00 , -9.52081712249815e-02 ,  1.15800463290380e+00 ,  2.06543690640532e-02 ,  1.69008018419135e+00 ,  8.42629006530245e-01 ,  1.91287265307273e+00 ,  5.06399075875505e+00 , -1.47664328422220e+00 ,  4.57525379165694e+00 ,  3.53842027243101e+00 , -3.71585096120835e+00 ,  1.91136898780560e+00 ,  2.06147382208497e+00 , -3.77951295574175e+00 ,  8.99051557558785e-02 ,  5.48306332241890e+00 , -4.89980266641929e+00 ,  3.22702788570402e+00 ,  7.21349381644343e+00 ).
+colvars:   Calculating gradients of colvar "main".
+colvars:     Done calculating gradients of colvar "main".
+colvars:   Done calculating colvar "main".
+colvars:     Colvar component no. 1 within colvar "one" has value (  9.99619179084481e-01 ,  1.92861231851381e-02 ,  1.34671547412836e-02 , -1.44283748956907e-02 ).
+colvars:   Calculating gradients of colvar "one".
+colvars:     Calculating fit gradients.
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Colvar component no. 1 within colvar "fitting" has value (  8.37538305304503e+00 ,  4.41388436366373e-02 , -7.58420370628889e-01 ,  6.99485530719490e+00 , -5.10425985680666e-01 , -6.45346168659808e-01 ,  7.04349604580040e+00 , -2.02265726988749e+00 , -1.00497131072062e+00 ,  6.25522460774788e+00 , -2.68813372616657e-01 ,  6.71237658909363e-01 ,  4.99571529768386e+00 , -2.04737167339236e-01 ,  6.73835332828750e-01 ,  6.89963042567825e+00 , -2.69867518111498e-01 ,  1.82113732962654e+00 ,  6.17466971546913e+00 , -1.19297096640687e-01 ,  3.08576139157299e+00 ,  7.15825925972110e+00 , -3.26075038973168e-01 ,  4.29252129664713e+00 ,  5.29777291642669e+00 ,  1.11485581894465e+00 ,  3.29515090867905e+00 ,  4.09183764793830e+00 ,  1.06155560037481e+00 ,  3.62688777360407e+00 ,  5.87611223212261e+00 ,  2.29249108802361e+00 ,  2.98104274689862e+00 ,  5.21459381623287e+00 ,  3.59581082032017e+00 ,  2.88345243075439e+00 ,  6.33840321355751e+00 ,  4.58544579972154e+00 ,  2.45450258134005e+00 ,  3.90029205305377e+00 ,  3.73128961479417e+00 ,  2.02106872693413e+00 ,  2.89255241484695e+00 ,  4.11734958415672e+00 ,  2.54417065034282e+00 ,  3.83348919628243e+00 ,  3.24135332817381e+00 ,  7.68916235173976e-01 ,  2.67231964082559e+00 ,  3.15046671427065e+00 , -9.52081712249815e-02 ,  3.04353071203136e+00 ,  2.72054289076060e+00 , -1.59676640747671e+00 ,  1.60103214584909e+00 ,  2.15512270489383e+00 ,  5.80033636968762e-01 ,  4.38160809087045e-01 ,  2.46256963508408e+00 ,  5.48987035092467e-01 ,  1.96952395415686e+00 ,  1.01229183432547e+00 ,  1.05405385971704e+00 ,  1.15800463290380e+00 ,  2.06543690640532e-02 ,  1.69008018419135e+00 ,  2.01535588789458e+00 , -1.17489723375251e+00 ,  2.01896155143762e+00 ,  5.24660209509410e-01 ,  6.06972818651625e-01 ,  2.98281107089649e+00 , -6.70086561769286e-01 ,  3.67990179325548e-01 ,  3.18028082114786e+00 ,  1.30680792442861e+00 ,  1.32185223798271e+00 ,  3.83073543750918e+00 ,  8.42629006530245e-01 ,  1.91287265307273e+00 ,  5.06399075875505e+00 ,  2.04688543780461e+00 ,  2.59583496043008e+00 ,  5.62377552701592e+00 , -3.60097270530168e-01 ,  2.91911566991022e+00 ,  4.98366188587041e+00 , -1.17164793907748e+00 ,  3.03297868408468e+00 ,  5.90562677004631e+00 , -4.24900494521065e-01 ,  3.68187352552472e+00 ,  3.85349760041473e+00 , -1.47664328422220e+00 ,  4.57525379165694e+00 ,  3.53842027243101e+00 , -7.50500597797001e-01 ,  5.38788478224042e+00 ,  2.41547893958021e+00 , -2.73259299953855e+00 ,  3.89277108698877e+00 ,  2.93102326520036e+00 , -3.84965571878599e+00 ,  4.43168040463526e+00 ,  2.84656291791354e+00 , -2.58610776493422e+00 ,  2.61135177328885e+00 ,  2.48467675279635e+00 , -3.71585096120835e+00 ,  1.91136898780560e+00 ,  2.06147382208497e+00 , -3.41475456757105e+00 ,  8.19430115626694e-01 ,  9.77920904002122e-01 , -4.30319369163759e+00 ,  1.08873703887392e+00 ,  3.23727183327302e+00 , -5.53931615248954e+00 ,  9.09261305140244e-01 ,  3.34138637797004e+00 , -3.45823338391811e+00 ,  6.41947152323478e-01 ,  4.14507904545802e+00 , -3.77951295574175e+00 ,  8.99051557558785e-02 ,  5.48306332241890e+00 , -2.40231699169017e+00 , -3.87726330554989e-01 ,  6.14643384948275e+00 , -4.47105640184983e+00 ,  9.94873487392650e-01 ,  6.41982204235366e+00 , -5.32296965964834e+00 ,  6.04019223620338e-01 ,  7.18648618529336e+00 , -6.29456138380652e+00 ,  3.55403516950463e+00 ,  6.70329666258755e+00 , -6.91254218250988e+00 ,  4.29885508871224e+00 ,  7.41956938479278e+00 , -6.74350405756560e+00 ,  3.20882705802776e+00 ,  5.51485123864818e+00 , -4.09208110184442e+00 ,  2.30315441057814e+00 ,  6.48279979579388e+00 , -4.89980266641929e+00 ,  3.22702788570402e+00 ,  7.21349381644343e+00 , -4.08302349660942e+00 ,  4.52166291620917e+00 ,  7.27530386008066e+00 ).
+colvars:   Calculating gradients of colvar "fitting".
+colvars:     Done calculating gradients of colvar "fitting".
+colvars:   Done calculating colvar "fitting".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value (  9.99619179084481e-01 ,  1.92861231851381e-02 ,  1.34671547412836e-02 , -1.44283748956907e-02 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "main"'s properties.
+colvars:   Colvar "main" has value (  6.99485530719490e+00 , -5.10425985680666e-01 , -6.45346168659808e-01 ,  6.17466971546913e+00 , -1.19297096640687e-01 ,  3.08576139157299e+00 ,  5.21459381623287e+00 ,  3.59581082032017e+00 ,  2.88345243075439e+00 ,  2.67231964082559e+00 ,  3.15046671427065e+00 , -9.52081712249815e-02 ,  1.15800463290380e+00 ,  2.06543690640532e-02 ,  1.69008018419135e+00 ,  8.42629006530245e-01 ,  1.91287265307273e+00 ,  5.06399075875505e+00 , -1.47664328422220e+00 ,  4.57525379165694e+00 ,  3.53842027243101e+00 , -3.71585096120835e+00 ,  1.91136898780560e+00 ,  2.06147382208497e+00 , -3.77951295574175e+00 ,  8.99051557558785e-02 ,  5.48306332241890e+00 , -4.89980266641929e+00 ,  3.22702788570402e+00 ,  7.21349381644343e+00 ).
+colvars:   Done calculating colvar "main"'s properties.
+colvars:   Calculating colvar "fitting"'s properties.
+colvars:   Colvar "fitting" has value (  8.37538305304503e+00 ,  4.41388436366373e-02 , -7.58420370628889e-01 ,  6.99485530719490e+00 , -5.10425985680666e-01 , -6.45346168659808e-01 ,  7.04349604580040e+00 , -2.02265726988749e+00 , -1.00497131072062e+00 ,  6.25522460774788e+00 , -2.68813372616657e-01 ,  6.71237658909363e-01 ,  4.99571529768386e+00 , -2.04737167339236e-01 ,  6.73835332828750e-01 ,  6.89963042567825e+00 , -2.69867518111498e-01 ,  1.82113732962654e+00 ,  6.17466971546913e+00 , -1.19297096640687e-01 ,  3.08576139157299e+00 ,  7.15825925972110e+00 , -3.26075038973168e-01 ,  4.29252129664713e+00 ,  5.29777291642669e+00 ,  1.11485581894465e+00 ,  3.29515090867905e+00 ,  4.09183764793830e+00 ,  1.06155560037481e+00 ,  3.62688777360407e+00 ,  5.87611223212261e+00 ,  2.29249108802361e+00 ,  2.98104274689862e+00 ,  5.21459381623287e+00 ,  3.59581082032017e+00 ,  2.88345243075439e+00 ,  6.33840321355751e+00 ,  4.58544579972154e+00 ,  2.45450258134005e+00 ,  3.90029205305377e+00 ,  3.73128961479417e+00 ,  2.02106872693413e+00 ,  2.89255241484695e+00 ,  4.11734958415672e+00 ,  2.54417065034282e+00 ,  3.83348919628243e+00 ,  3.24135332817381e+00 ,  7.68916235173976e-01 ,  2.67231964082559e+00 ,  3.15046671427065e+00 , -9.52081712249815e-02 ,  3.04353071203136e+00 ,  2.72054289076060e+00 , -1.59676640747671e+00 ,  1.60103214584909e+00 ,  2.15512270489383e+00 ,  5.80033636968762e-01 ,  4.38160809087045e-01 ,  2.46256963508408e+00 ,  5.48987035092467e-01 ,  1.96952395415686e+00 ,  1.01229183432547e+00 ,  1.05405385971704e+00 ,  1.15800463290380e+00 ,  2.06543690640532e-02 ,  1.69008018419135e+00 ,  2.01535588789458e+00 , -1.17489723375251e+00 ,  2.01896155143762e+00 ,  5.24660209509410e-01 ,  6.06972818651625e-01 ,  2.98281107089649e+00 , -6.70086561769286e-01 ,  3.67990179325548e-01 ,  3.18028082114786e+00 ,  1.30680792442861e+00 ,  1.32185223798271e+00 ,  3.83073543750918e+00 ,  8.42629006530245e-01 ,  1.91287265307273e+00 ,  5.06399075875505e+00 ,  2.04688543780461e+00 ,  2.59583496043008e+00 ,  5.62377552701592e+00 , -3.60097270530168e-01 ,  2.91911566991022e+00 ,  4.98366188587041e+00 , -1.17164793907748e+00 ,  3.03297868408468e+00 ,  5.90562677004631e+00 , -4.24900494521065e-01 ,  3.68187352552472e+00 ,  3.85349760041473e+00 , -1.47664328422220e+00 ,  4.57525379165694e+00 ,  3.53842027243101e+00 , -7.50500597797001e-01 ,  5.38788478224042e+00 ,  2.41547893958021e+00 , -2.73259299953855e+00 ,  3.89277108698877e+00 ,  2.93102326520036e+00 , -3.84965571878599e+00 ,  4.43168040463526e+00 ,  2.84656291791354e+00 , -2.58610776493422e+00 ,  2.61135177328885e+00 ,  2.48467675279635e+00 , -3.71585096120835e+00 ,  1.91136898780560e+00 ,  2.06147382208497e+00 , -3.41475456757105e+00 ,  8.19430115626694e-01 ,  9.77920904002122e-01 , -4.30319369163759e+00 ,  1.08873703887392e+00 ,  3.23727183327302e+00 , -5.53931615248954e+00 ,  9.09261305140244e-01 ,  3.34138637797004e+00 , -3.45823338391811e+00 ,  6.41947152323478e-01 ,  4.14507904545802e+00 , -3.77951295574175e+00 ,  8.99051557558785e-02 ,  5.48306332241890e+00 , -2.40231699169017e+00 , -3.87726330554989e-01 ,  6.14643384948275e+00 , -4.47105640184983e+00 ,  9.94873487392650e-01 ,  6.41982204235366e+00 , -5.32296965964834e+00 ,  6.04019223620338e-01 ,  7.18648618529336e+00 , -6.29456138380652e+00 ,  3.55403516950463e+00 ,  6.70329666258755e+00 , -6.91254218250988e+00 ,  4.29885508871224e+00 ,  7.41956938479278e+00 , -6.74350405756560e+00 ,  3.20882705802776e+00 ,  5.51485123864818e+00 , -4.09208110184442e+00 ,  2.30315441057814e+00 ,  6.48279979579388e+00 , -4.89980266641929e+00 ,  3.22702788570402e+00 ,  7.21349381644343e+00 , -4.08302349660942e+00 ,  4.52166291620917e+00 ,  7.27530386008066e+00 ).
+colvars:   Done calculating colvar "fitting"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( -0.299051 , 17.0274 , 17.2141 , 18.1088 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( -0.299051 , 17.0274 , 17.2141 , 18.1088 ) to colvar "one".
+colvars: Adding total bias energy: 11.4284
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "main".
+colvars:   Done updating colvar "main".
+colvars:   Updating colvar "fitting".
+colvars:   Done updating colvar "fitting".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( -0.299051 , 17.0274 , 17.2141 , 18.1088 )
+colvars:   Applying force on main group :
+colvars:   ( -0.0910691 , 0.38589 , -0.472499 )
+colvars:   ( 0.014854 , 0.043332 , -0.305565 )
+colvars:   ( -0.0457336 , 0.102307 , 0.0920943 )
+colvars:   ( -0.115913 , 0.304093 , 0.0721336 )
+colvars:   ( -0.0219298 , 0.120758 , -0.213998 )
+colvars:   ( 0.0835932 , -0.221324 , -0.0447461 )
+colvars:   ( 0.0081132 , -0.108469 , 0.308855 )
+colvars:   ( -0.0490242 , 0.0773859 , 0.21495 )
+colvars:   ( 0.0804595 , -0.231765 , 0.0243971 )
+colvars:   ( 0.13665 , -0.472208 , 0.324378 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.024309 , -0.0993703 , 0.0946656 )
+colvars:   ( 0.0198048 , -0.0821413 , 0.0819129 )
+colvars:   ( 0.0264633 , -0.0972347 , 0.0587789 )
+colvars:   ( 0.0122773 , -0.0560783 , 0.0716483 )
+colvars:   ( 0.0124201 , -0.0537893 , 0.0605804 )
+colvars:   ( 0.00549126 , -0.0356612 , 0.0748531 )
+colvars:   ( -0.00257414 , -0.00895415 , 0.0687856 )
+colvars:   ( -0.00862632 , 0.00844138 , 0.0749359 )
+colvars:   ( -0.00207165 , -0.00342604 , 0.0400622 )
+colvars:   ( -0.00575845 , 0.00913861 , 0.0358461 )
+colvars:   ( 0.0027883 , -0.0135304 , 0.0194867 )
+colvars:   ( 0.00419665 , -0.0109847 , -0.00862485 )
+colvars:   ( 0.00922665 , -0.0223114 , -0.0264045 )
+colvars:   ( 0.00880595 , -0.0238544 , -0.0148409 )
+colvars:   ( 0.00671697 , -0.013548 , -0.030126 )
+colvars:   ( 0.0150787 , -0.046576 , -0.00222908 )
+colvars:   ( 0.0197315 , -0.0604148 , -0.00507382 )
+colvars:   ( 0.0276085 , -0.0879828 , 0.00685983 )
+colvars:   ( 0.0142544 , -0.0466573 , 0.00852471 )
+colvars:   ( 0.0142061 , -0.0436781 , -0.00291933 )
+colvars:   ( 0.00924046 , -0.0370708 , 0.0331426 )
+colvars:   ( 0.003044 , -0.021292 , 0.0476592 )
+colvars:   ( -0.000975224 , -0.015674 , 0.0757559 )
+colvars:   ( -0.00384312 , 0.00394266 , 0.0326486 )
+colvars:   ( -0.00592539 , 0.0110633 , 0.0301692 )
+colvars:   ( -0.00731581 , 0.0175832 , 0.0213715 )
+colvars:   ( -0.0132652 , 0.0404123 , 0.00423615 )
+colvars:   ( -0.0162117 , 0.051495 , -0.00334715 )
+colvars:   ( -0.00970559 , 0.0356076 , -0.0213397 )
+colvars:   ( -0.0137378 , 0.0498543 , -0.027994 )
+colvars:   ( -0.00192056 , 0.0148996 , -0.036001 )
+colvars:   ( 0.00244499 , 0.0071178 , -0.0597218 )
+colvars:   ( 0.0107023 , -0.0154783 , -0.0727156 )
+colvars:   ( 0.00441706 , -0.000463856 , -0.0539834 )
+colvars:   ( 0.00340729 , 0.00646361 , -0.0692444 )
+colvars:   ( 0.00711829 , -0.014499 , -0.0313533 )
+colvars:   ( 0.00854406 , -0.0211756 , -0.0223684 )
+colvars:   ( 0.0129877 , -0.0409205 , 0.00133019 )
+colvars:   ( 0.00044369 , 0.00206347 , -0.0139607 )
+colvars:   ( 0.000358445 , 0.00377287 , -0.0197995 )
+colvars:   ( -0.00659855 , 0.020658 , -0.000141289 )
+colvars:   ( -0.0148102 , 0.0443458 , 0.00785807 )
+colvars:   ( -0.0206804 , 0.0575059 , 0.0288449 )
+colvars:   ( -0.0190124 , 0.0632756 , -0.0155955 )
+colvars:   ( -0.0227327 , 0.0752306 , -0.0169215 )
+colvars:   ( -0.0167728 , 0.0726779 , -0.0819647 )
+colvars:   ( -0.0198341 , 0.0868579 , -0.100627 )
+colvars:   ( -0.00852211 , 0.0469704 , -0.0822846 )
+colvars:   ( -0.0186033 , 0.0666983 , -0.0346189 )
+colvars:   ( -0.022288 , 0.0839646 , -0.0578867 )
+colvars:   ( -0.0243021 , 0.0927264 , -0.067869 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 7.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: colvarmodule::end_of_step(), step = 7.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "main".
+colvars:   End of step for colvar "fitting".
+colvars: ----------------------------------------------------------------------
+colvars: Step 7, atoms_new_colvar_forces = { ( -7.12643629297239e-02 ,  3.03748456819681e-01 , -3.90586407900473e-01 ), (  1.22798357354463e-02 ,  3.43778085240195e-02 , -2.36779111668179e-01 ), ( -4.15369806328073e-02 ,  9.13219268139160e-02 ,  8.34694649792220e-02 ), ( -9.61814499206716e-02 ,  2.43678342667974e-01 ,  6.70597490320277e-02 ), ( -1.88857517066456e-02 ,  9.94664433603135e-02 , -1.66338638098737e-01 ), (  7.03279301363652e-02 , -1.80911714089215e-01 , -4.05099162241549e-02 ), (  1.05581846145115e-02 , -1.01351207901457e-01 ,  2.49133378748630e-01 ), ( -4.04801416450276e-02 ,  5.62103343343931e-02 ,  1.92581516655002e-01 ), (  6.56492670474172e-02 , -1.87419378224912e-01 ,  3.22551691858707e-02 ), (  1.14361816218885e-01 , -3.88242959643882e-01 ,  2.66491224123914e-01 ), (  2.43089604741000e-02 , -9.93703389638662e-02 ,  9.46656398079235e-02 ), (  2.64633115886798e-02 , -9.72346559646698e-02 ,  5.87788599655936e-02 ), (  1.22773304643787e-02 , -5.60783277865503e-02 ,  7.16482732771626e-02 ), (  1.24200974597789e-02 , -5.37892737835383e-02 ,  6.05804114728067e-02 ), (  5.49126095479498e-03 , -3.56612002445240e-02 ,  7.48531138676496e-02 ), ( -8.62632024734144e-03 ,  8.44138021182977e-03 ,  7.49358821822966e-02 ), ( -2.07165217509811e-03 , -3.42604475726390e-03 ,  4.00622073248809e-02 ), ( -5.75844877153946e-03 ,  9.13861103854014e-03 ,  3.58460704568341e-02 ), (  2.78830006708309e-03 , -1.35303913001015e-02 ,  1.94867025441895e-02 ), (  9.22664704378498e-03 , -2.23114382528987e-02 , -2.64045420530178e-02 ), (  8.80594631376906e-03 , -2.38543535758261e-02 , -1.48409418464280e-02 ), (  6.71696820112536e-03 , -1.35479989898134e-02 , -3.01259814853926e-02 ), (  1.50787036067345e-02 , -4.65760405505027e-02 , -2.22907699732124e-03 ), (  2.76085096907280e-02 , -8.79828374284034e-02 ,  6.85982871925105e-03 ), (  1.42543599808695e-02 , -4.66572795962589e-02 ,  8.52471407991169e-03 ), (  1.42060734830385e-02 , -4.36781388833885e-02 , -2.91933397806573e-03 ), (  9.24045584481543e-03 , -3.70707957299862e-02 ,  3.31426363027339e-02 ), ( -9.75223585295899e-04 , -1.56739823609265e-02 ,  7.57558939840137e-02 ), ( -3.84312252210567e-03 ,  3.94265579472862e-03 ,  3.26486365211450e-02 ), ( -5.92538821370363e-03 ,  1.10633157410566e-02 ,  3.01692052913536e-02 ), ( -7.31580955849081e-03 ,  1.75831579539413e-02 ,  2.13714897525162e-02 ), ( -1.62116519386518e-02 ,  5.14950342863534e-02 , -3.34714876103200e-03 ), ( -9.70559411338393e-03 ,  3.56076117306303e-02 , -2.13396788115714e-02 ), ( -1.37377903715564e-02 ,  4.98543287436506e-02 , -2.79939571721177e-02 ), ( -1.92056274355792e-03 ,  1.48996290499974e-02 , -3.60009908034978e-02 ), (  1.07022807165507e-02 , -1.54782919591166e-02 , -7.27155880541698e-02 ), (  4.41705954600045e-03 , -4.63856402268646e-04 , -5.39834426064317e-02 ), (  3.40728678849276e-03 ,  6.46360802827689e-03 , -6.92444234215556e-02 ), (  7.11828967127039e-03 , -1.44989851915113e-02 , -3.13532550881224e-02 ), (  1.29877290166139e-02 , -4.09205362039969e-02 ,  1.33018961029169e-03 ), (  4.43689718407328e-04 ,  2.06347307826285e-03 , -1.39606995589763e-02 ), (  3.58444950702430e-04 ,  3.77287300218497e-03 , -1.97995143891151e-02 ), ( -6.59855400003897e-03 ,  2.06580134531091e-02 , -1.41289081215124e-04 ), ( -2.06804274679637e-02 ,  5.75059489194441e-02 ,  2.88448741084997e-02 ), ( -1.90124333628416e-02 ,  6.32755773639386e-02 , -1.55954735441749e-02 ), ( -2.27327171854041e-02 ,  7.52306358455108e-02 , -1.69214580765575e-02 ), ( -1.67727728860836e-02 ,  7.26779069784233e-02 , -8.19646548939965e-02 ), ( -1.98340970554791e-02 ,  8.68579024560199e-02 , -1.00627094487174e-01 ), ( -8.52210798867692e-03 ,  4.69703868264598e-02 , -8.22846297106070e-02 ), ( -1.86033074160002e-02 ,  6.66982592868968e-02 , -3.46189230904566e-02 ), ( -2.43020708962544e-02 ,  9.27264054753276e-02 , -6.78689601911793e-02 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 7, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 7, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: getnumatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: Executing script function "cv_getnumatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: getnumactiveatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: Executing script function "cv_getnumactiveatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: getnumactiveatomgroups
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: Executing script function "cv_getnumactiveatomgroups"
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 8
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 8, atoms_ids[size = 51] = { 3, 13, 23, 33, 43, 53, 63, 73, 83, 98, 0, 5, 9, 10, 11, 15, 19, 20, 21, 25, 29, 30, 31, 35, 39, 40, 41, 45, 49, 50, 51, 55, 59, 60, 61, 65, 69, 70, 71, 75, 79, 80, 81, 85, 89, 90, 91, 92, 93, 96, 100 }
+colvars: Step 8, atoms_refcount[size = 51] = { 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2 }
+colvars: Step 8, atoms_masses[size = 51] = { 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011 }
+colvars: Step 8, atoms_charges[size = 51] = { -0.1, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, -0.62, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, -0.27 }
+colvars: Step 8, atoms_positions[size = 51] = { (  6.99528850313611e+00 , -5.16438610719195e-01 , -6.40966413848880e-01 ), (  6.17489944055247e+00 , -1.18361589924746e-01 ,  3.09939461551429e+00 ), (  5.21289853885864e+00 ,  3.59564890954588e+00 ,  2.88510421373726e+00 ), (  2.67279415759465e+00 ,  3.13748892432531e+00 , -9.86697906806874e-02 ), (  1.16438507832880e+00 ,  2.71102955066354e-02 ,  1.69083013227601e+00 ), (  8.48171792185957e-01 ,  1.91916556590780e+00 ,  5.05866565319295e+00 ), ( -1.47959692439097e+00 ,  4.56869894194193e+00 ,  3.53749299338068e+00 ), ( -3.71619673143357e+00 ,  1.90940802261531e+00 ,  2.05572449969956e+00 ), ( -3.77960603765112e+00 ,  8.28285620991696e-02 ,  5.48323895924115e+00 ), ( -4.89279578950952e+00 ,  3.22089159910616e+00 ,  7.21334427335935e+00 ), (  8.36833132438859e+00 ,  4.43934708926255e-02 , -7.60180963998387e-01 ), (  7.04523348286040e+00 , -2.02462487180273e+00 , -9.98677426967164e-01 ), (  6.25022423682295e+00 , -2.74968928395411e-01 ,  6.76045720412779e-01 ), (  4.99308819284837e+00 , -2.02717140795631e-01 ,  6.79141755377523e-01 ), (  6.89832748021001e+00 , -2.69625394056677e-01 ,  1.82798239422403e+00 ), (  7.14879067968497e+00 , -3.29031189602602e-01 ,  4.28940839358242e+00 ), (  5.29375182165746e+00 ,  1.11353824435599e+00 ,  3.29985013313384e+00 ), (  4.09591506796936e+00 ,  1.05834752950614e+00 ,  3.63012867305904e+00 ), (  5.87601294876082e+00 ,  2.28281758429074e+00 ,  2.98560927408790e+00 ), (  6.33881316429537e+00 ,  4.57462414520981e+00 ,  2.45080278305836e+00 ), (  3.90266200531784e+00 ,  3.73538997718276e+00 ,  2.02227093168697e+00 ), (  2.88279467514816e+00 ,  4.11934561189460e+00 ,  2.53976341924127e+00 ), (  3.83985288096449e+00 ,  3.24076542891638e+00 ,  7.64214295365312e-01 ), (  3.04107502222025e+00 ,  2.71999914916309e+00 , -1.59390972622565e+00 ), (  1.59102549258524e+00 ,  2.15948958885121e+00 ,  5.75131118152071e-01 ), (  4.39802901033422e-01 ,  2.47019663554406e+00 ,  5.45430074283381e-01 ), (  1.97005423601714e+00 ,  1.01062281086216e+00 ,  1.05605099074660e+00 ), (  2.01599142897862e+00 , -1.16886635938915e+00 ,  2.01708333913158e+00 ), (  5.30007578794117e-01 ,  6.09144252240873e-01 ,  2.97334591035292e+00 ), ( -6.67067511924273e-01 ,  3.64365718095462e-01 ,  3.17822067827332e+00 ), (  1.31162492621363e+00 ,  1.32577633806777e+00 ,  3.83309165692328e+00 ), (  2.04127814111075e+00 ,  2.59946132988578e+00 ,  5.62521048061959e+00 ), ( -3.59611515076617e-01 ,  2.91855540194787e+00 ,  4.98265007360569e+00 ), ( -1.16947246677972e+00 ,  3.03630655326188e+00 ,  5.90597990513468e+00 ), ( -4.33110426330848e-01 ,  3.67385585545878e+00 ,  3.85054868135281e+00 ), ( -7.46058291703574e-01 ,  5.39021246635441e+00 ,  2.41921983239877e+00 ), ( -2.74000410101420e+00 ,  3.89050611309367e+00 ,  2.92861465823649e+00 ), ( -3.84676397633676e+00 ,  4.43739472495013e+00 ,  2.84271307643886e+00 ), ( -2.59055260580353e+00 ,  2.61363871408077e+00 ,  2.47911480590441e+00 ), ( -3.41613863608816e+00 ,  8.27072951793372e-01 ,  9.69543447463883e-01 ), ( -4.29869744321649e+00 ,  1.08260730729523e+00 ,  3.24243920560572e+00 ), ( -5.53994692026642e+00 ,  9.02364976712207e-01 ,  3.33930332204511e+00 ), ( -3.45175186425807e+00 ,  6.46665636937359e-01 ,  4.14078553668613e+00 ), ( -2.39647693359131e+00 , -3.76488347267693e-01 ,  6.15081762532764e+00 ), ( -4.47273303485509e+00 ,  9.93133388916921e-01 ,  6.42224814579644e+00 ), ( -5.32330233976799e+00 ,  6.06042472909534e-01 ,  7.18864198442596e+00 ), ( -6.29081304575991e+00 ,  3.55690960234099e+00 ,  6.70467446334067e+00 ), ( -6.91247544807783e+00 ,  4.29699704653349e+00 ,  7.42158312906331e+00 ), ( -6.74186871217538e+00 ,  3.20863060180779e+00 ,  5.51770917127955e+00 ), ( -4.09709990880684e+00 ,  2.30332167181807e+00 ,  6.48281250046281e+00 ), ( -4.08703593420871e+00 ,  4.53203131723470e+00 ,  7.27950879050770e+00 ) }
+colvars: Step 8, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 8, atom_groups_ids[size = 0] = 
+colvars: Step 8, atom_groups_refcount[size = 0] = 
+colvars: Step 8, atom_groups_masses[size = 0] = 
+colvars: Step 8, atom_groups_charges[size = 0] = 
+colvars: Step 8, atom_groups_coms[size = 0] = 
+colvars: Step 8, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 8, volmaps_ids[size = 0] = 
+colvars: Step 8, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 8
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   [1/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = main, cvc = 0
+colvars:   [3/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = fitting, cvc = 0
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar "fitting", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar "main", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:     Colvar component no. 1 within colvar "one" has value (  9.99633583391618e-01 ,  1.89110094148737e-02 ,  1.32656390000757e-02 , -1.41101204978577e-02 ).
+colvars:   Calculating gradients of colvar "one".
+colvars:     Calculating fit gradients.
+colvars:     Colvar component no. 1 within colvar "main" has value (  6.99528850313611e+00 , -5.16438610719195e-01 , -6.40966413848880e-01 ,  6.17489944055247e+00 , -1.18361589924746e-01 ,  3.09939461551429e+00 ,  5.21289853885864e+00 ,  3.59564890954588e+00 ,  2.88510421373726e+00 ,  2.67279415759465e+00 ,  3.13748892432531e+00 , -9.86697906806874e-02 ,  1.16438507832880e+00 ,  2.71102955066354e-02 ,  1.69083013227601e+00 ,  8.48171792185957e-01 ,  1.91916556590780e+00 ,  5.05866565319295e+00 , -1.47959692439097e+00 ,  4.56869894194193e+00 ,  3.53749299338068e+00 , -3.71619673143357e+00 ,  1.90940802261531e+00 ,  2.05572449969956e+00 , -3.77960603765112e+00 ,  8.28285620991696e-02 ,  5.48323895924115e+00 , -4.89279578950952e+00 ,  3.22089159910616e+00 ,  7.21334427335935e+00 ).
+colvars:   Calculating gradients of colvar "main".
+colvars:     Done calculating gradients of colvar "main".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:   Done calculating colvar "main".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Colvar component no. 1 within colvar "fitting" has value (  8.36833132438859e+00 ,  4.43934708926255e-02 , -7.60180963998387e-01 ,  6.99528850313611e+00 , -5.16438610719195e-01 , -6.40966413848880e-01 ,  7.04523348286040e+00 , -2.02462487180273e+00 , -9.98677426967164e-01 ,  6.25022423682295e+00 , -2.74968928395411e-01 ,  6.76045720412779e-01 ,  4.99308819284837e+00 , -2.02717140795631e-01 ,  6.79141755377523e-01 ,  6.89832748021001e+00 , -2.69625394056677e-01 ,  1.82798239422403e+00 ,  6.17489944055247e+00 , -1.18361589924746e-01 ,  3.09939461551429e+00 ,  7.14879067968497e+00 , -3.29031189602602e-01 ,  4.28940839358242e+00 ,  5.29375182165746e+00 ,  1.11353824435599e+00 ,  3.29985013313384e+00 ,  4.09591506796936e+00 ,  1.05834752950614e+00 ,  3.63012867305904e+00 ,  5.87601294876082e+00 ,  2.28281758429074e+00 ,  2.98560927408790e+00 ,  5.21289853885864e+00 ,  3.59564890954588e+00 ,  2.88510421373726e+00 ,  6.33881316429537e+00 ,  4.57462414520981e+00 ,  2.45080278305836e+00 ,  3.90266200531784e+00 ,  3.73538997718276e+00 ,  2.02227093168697e+00 ,  2.88279467514816e+00 ,  4.11934561189460e+00 ,  2.53976341924127e+00 ,  3.83985288096449e+00 ,  3.24076542891638e+00 ,  7.64214295365312e-01 ,  2.67279415759465e+00 ,  3.13748892432531e+00 , -9.86697906806874e-02 ,  3.04107502222025e+00 ,  2.71999914916309e+00 , -1.59390972622565e+00 ,  1.59102549258524e+00 ,  2.15948958885121e+00 ,  5.75131118152071e-01 ,  4.39802901033422e-01 ,  2.47019663554406e+00 ,  5.45430074283381e-01 ,  1.97005423601714e+00 ,  1.01062281086216e+00 ,  1.05605099074660e+00 ,  1.16438507832880e+00 ,  2.71102955066354e-02 ,  1.69083013227601e+00 ,  2.01599142897862e+00 , -1.16886635938915e+00 ,  2.01708333913158e+00 ,  5.30007578794117e-01 ,  6.09144252240873e-01 ,  2.97334591035292e+00 , -6.67067511924273e-01 ,  3.64365718095462e-01 ,  3.17822067827332e+00 ,  1.31162492621363e+00 ,  1.32577633806777e+00 ,  3.83309165692328e+00 ,  8.48171792185957e-01 ,  1.91916556590780e+00 ,  5.05866565319295e+00 ,  2.04127814111075e+00 ,  2.59946132988578e+00 ,  5.62521048061959e+00 , -3.59611515076617e-01 ,  2.91855540194787e+00 ,  4.98265007360569e+00 , -1.16947246677972e+00 ,  3.03630655326188e+00 ,  5.90597990513468e+00 , -4.33110426330848e-01 ,  3.67385585545878e+00 ,  3.85054868135281e+00 , -1.47959692439097e+00 ,  4.56869894194193e+00 ,  3.53749299338068e+00 , -7.46058291703574e-01 ,  5.39021246635441e+00 ,  2.41921983239877e+00 , -2.74000410101420e+00 ,  3.89050611309367e+00 ,  2.92861465823649e+00 , -3.84676397633676e+00 ,  4.43739472495013e+00 ,  2.84271307643886e+00 , -2.59055260580353e+00 ,  2.61363871408077e+00 ,  2.47911480590441e+00 , -3.71619673143357e+00 ,  1.90940802261531e+00 ,  2.05572449969956e+00 , -3.41613863608816e+00 ,  8.27072951793372e-01 ,  9.69543447463883e-01 , -4.29869744321649e+00 ,  1.08260730729523e+00 ,  3.24243920560572e+00 , -5.53994692026642e+00 ,  9.02364976712207e-01 ,  3.33930332204511e+00 , -3.45175186425807e+00 ,  6.46665636937359e-01 ,  4.14078553668613e+00 , -3.77960603765112e+00 ,  8.28285620991696e-02 ,  5.48323895924115e+00 , -2.39647693359131e+00 , -3.76488347267693e-01 ,  6.15081762532764e+00 , -4.47273303485509e+00 ,  9.93133388916921e-01 ,  6.42224814579644e+00 , -5.32330233976799e+00 ,  6.06042472909534e-01 ,  7.18864198442596e+00 , -6.29081304575991e+00 ,  3.55690960234099e+00 ,  6.70467446334067e+00 , -6.91247544807783e+00 ,  4.29699704653349e+00 ,  7.42158312906331e+00 , -6.74186871217538e+00 ,  3.20863060180779e+00 ,  5.51770917127955e+00 , -4.09709990880684e+00 ,  2.30332167181807e+00 ,  6.48281250046281e+00 , -4.89279578950952e+00 ,  3.22089159910616e+00 ,  7.21334427335935e+00 , -4.08703593420871e+00 ,  4.53203131723470e+00 ,  7.27950879050770e+00 ).
+colvars:   Calculating gradients of colvar "fitting".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating gradients of colvar "fitting".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:   Done calculating colvar "fitting".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value (  9.99633583391618e-01 ,  1.89110094148737e-02 ,  1.32656390000757e-02 , -1.41101204978577e-02 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "main"'s properties.
+colvars:   Colvar "main" has value (  6.99528850313611e+00 , -5.16438610719195e-01 , -6.40966413848880e-01 ,  6.17489944055247e+00 , -1.18361589924746e-01 ,  3.09939461551429e+00 ,  5.21289853885864e+00 ,  3.59564890954588e+00 ,  2.88510421373726e+00 ,  2.67279415759465e+00 ,  3.13748892432531e+00 , -9.86697906806874e-02 ,  1.16438507832880e+00 ,  2.71102955066354e-02 ,  1.69083013227601e+00 ,  8.48171792185957e-01 ,  1.91916556590780e+00 ,  5.05866565319295e+00 , -1.47959692439097e+00 ,  4.56869894194193e+00 ,  3.53749299338068e+00 , -3.71619673143357e+00 ,  1.90940802261531e+00 ,  2.05572449969956e+00 , -3.77960603765112e+00 ,  8.28285620991696e-02 ,  5.48323895924115e+00 , -4.89279578950952e+00 ,  3.22089159910616e+00 ,  7.21334427335935e+00 ).
+colvars:   Done calculating colvar "main"'s properties.
+colvars:   Calculating colvar "fitting"'s properties.
+colvars:   Colvar "fitting" has value (  8.36833132438859e+00 ,  4.43934708926255e-02 , -7.60180963998387e-01 ,  6.99528850313611e+00 , -5.16438610719195e-01 , -6.40966413848880e-01 ,  7.04523348286040e+00 , -2.02462487180273e+00 , -9.98677426967164e-01 ,  6.25022423682295e+00 , -2.74968928395411e-01 ,  6.76045720412779e-01 ,  4.99308819284837e+00 , -2.02717140795631e-01 ,  6.79141755377523e-01 ,  6.89832748021001e+00 , -2.69625394056677e-01 ,  1.82798239422403e+00 ,  6.17489944055247e+00 , -1.18361589924746e-01 ,  3.09939461551429e+00 ,  7.14879067968497e+00 , -3.29031189602602e-01 ,  4.28940839358242e+00 ,  5.29375182165746e+00 ,  1.11353824435599e+00 ,  3.29985013313384e+00 ,  4.09591506796936e+00 ,  1.05834752950614e+00 ,  3.63012867305904e+00 ,  5.87601294876082e+00 ,  2.28281758429074e+00 ,  2.98560927408790e+00 ,  5.21289853885864e+00 ,  3.59564890954588e+00 ,  2.88510421373726e+00 ,  6.33881316429537e+00 ,  4.57462414520981e+00 ,  2.45080278305836e+00 ,  3.90266200531784e+00 ,  3.73538997718276e+00 ,  2.02227093168697e+00 ,  2.88279467514816e+00 ,  4.11934561189460e+00 ,  2.53976341924127e+00 ,  3.83985288096449e+00 ,  3.24076542891638e+00 ,  7.64214295365312e-01 ,  2.67279415759465e+00 ,  3.13748892432531e+00 , -9.86697906806874e-02 ,  3.04107502222025e+00 ,  2.71999914916309e+00 , -1.59390972622565e+00 ,  1.59102549258524e+00 ,  2.15948958885121e+00 ,  5.75131118152071e-01 ,  4.39802901033422e-01 ,  2.47019663554406e+00 ,  5.45430074283381e-01 ,  1.97005423601714e+00 ,  1.01062281086216e+00 ,  1.05605099074660e+00 ,  1.16438507832880e+00 ,  2.71102955066354e-02 ,  1.69083013227601e+00 ,  2.01599142897862e+00 , -1.16886635938915e+00 ,  2.01708333913158e+00 ,  5.30007578794117e-01 ,  6.09144252240873e-01 ,  2.97334591035292e+00 , -6.67067511924273e-01 ,  3.64365718095462e-01 ,  3.17822067827332e+00 ,  1.31162492621363e+00 ,  1.32577633806777e+00 ,  3.83309165692328e+00 ,  8.48171792185957e-01 ,  1.91916556590780e+00 ,  5.05866565319295e+00 ,  2.04127814111075e+00 ,  2.59946132988578e+00 ,  5.62521048061959e+00 , -3.59611515076617e-01 ,  2.91855540194787e+00 ,  4.98265007360569e+00 , -1.16947246677972e+00 ,  3.03630655326188e+00 ,  5.90597990513468e+00 , -4.33110426330848e-01 ,  3.67385585545878e+00 ,  3.85054868135281e+00 , -1.47959692439097e+00 ,  4.56869894194193e+00 ,  3.53749299338068e+00 , -7.46058291703574e-01 ,  5.39021246635441e+00 ,  2.41921983239877e+00 , -2.74000410101420e+00 ,  3.89050611309367e+00 ,  2.92861465823649e+00 , -3.84676397633676e+00 ,  4.43739472495013e+00 ,  2.84271307643886e+00 , -2.59055260580353e+00 ,  2.61363871408077e+00 ,  2.47911480590441e+00 , -3.71619673143357e+00 ,  1.90940802261531e+00 ,  2.05572449969956e+00 , -3.41613863608816e+00 ,  8.27072951793372e-01 ,  9.69543447463883e-01 , -4.29869744321649e+00 ,  1.08260730729523e+00 ,  3.24243920560572e+00 , -5.53994692026642e+00 ,  9.02364976712207e-01 ,  3.33930332204511e+00 , -3.45175186425807e+00 ,  6.46665636937359e-01 ,  4.14078553668613e+00 , -3.77960603765112e+00 ,  8.28285620991696e-02 ,  5.48323895924115e+00 , -2.39647693359131e+00 , -3.76488347267693e-01 ,  6.15081762532764e+00 , -4.47273303485509e+00 ,  9.93133388916921e-01 ,  6.42224814579644e+00 , -5.32330233976799e+00 ,  6.06042472909534e-01 ,  7.18864198442596e+00 , -6.29081304575991e+00 ,  3.55690960234099e+00 ,  6.70467446334067e+00 , -6.91247544807783e+00 ,  4.29699704653349e+00 ,  7.42158312906331e+00 , -6.74186871217538e+00 ,  3.20863060180779e+00 ,  5.51770917127955e+00 , -4.09709990880684e+00 ,  2.30332167181807e+00 ,  6.48281250046281e+00 , -4.89279578950952e+00 ,  3.22089159910616e+00 ,  7.21334427335935e+00 , -4.08703593420871e+00 ,  4.53203131723470e+00 ,  7.27950879050770e+00 ).
+colvars:   Done calculating colvar "fitting"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( -0.295423 , 17.0401 , 17.2212 , 18.0992 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( -0.295423 , 17.0401 , 17.2212 , 18.0992 ) to colvar "one".
+colvars: Adding total bias energy: 11.4325
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "main".
+colvars:   Done updating colvar "main".
+colvars:   Updating colvar "fitting".
+colvars:   Done updating colvar "fitting".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( -0.295423 , 17.0401 , 17.2212 , 18.0992 )
+colvars:   Applying force on main group :
+colvars:   ( -0.0911636 , 0.385727 , -0.473265 )
+colvars:   ( 0.014874 , 0.0427907 , -0.305683 )
+colvars:   ( -0.0457106 , 0.102335 , 0.092538 )
+colvars:   ( -0.115987 , 0.304607 , 0.0720423 )
+colvars:   ( -0.0219828 , 0.120731 , -0.214508 )
+colvars:   ( 0.0836559 , -0.221733 , -0.0445952 )
+colvars:   ( 0.00815306 , -0.108235 , 0.309381 )
+colvars:   ( -0.0490804 , 0.0779933 , 0.214839 )
+colvars:   ( 0.0804766 , -0.231843 , 0.0242323 )
+colvars:   ( 0.136765 , -0.472373 , 0.325018 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.0243423 , -0.099348 , 0.0947584 )
+colvars:   ( 0.0198284 , -0.0821074 , 0.081996 )
+colvars:   ( 0.0264823 , -0.0972127 , 0.0588563 )
+colvars:   ( 0.0122945 , -0.05604 , 0.0717161 )
+colvars:   ( 0.0124371 , -0.0537633 , 0.0606388 )
+colvars:   ( 0.00550291 , -0.0356049 , 0.0749182 )
+colvars:   ( -0.00256845 , -0.00889013 , 0.0688379 )
+colvars:   ( -0.00862594 , 0.00852632 , 0.0749889 )
+colvars:   ( -0.00207305 , -0.00337529 , 0.0400961 )
+colvars:   ( -0.00576061 , 0.00918556 , 0.035871 )
+colvars:   ( 0.00278174 , -0.0134876 , 0.0195148 )
+colvars:   ( 0.00418349 , -0.0109556 , -0.00861349 )
+colvars:   ( 0.00920812 , -0.0222864 , -0.026396 )
+colvars:   ( 0.00879753 , -0.023845 , -0.0148322 )
+colvars:   ( 0.00670483 , -0.0135465 , -0.0301308 )
+colvars:   ( 0.0150789 , -0.0465748 , -0.00220699 )
+colvars:   ( 0.0197372 , -0.0604317 , -0.00505201 )
+colvars:   ( 0.0276224 , -0.0880071 , 0.00689733 )
+colvars:   ( 0.014264 , -0.0466711 , 0.00854622 )
+colvars:   ( 0.0142152 , -0.043704 , -0.00290769 )
+colvars:   ( 0.00925386 , -0.0370678 , 0.0331747 )
+colvars:   ( 0.00306056 , -0.0212828 , 0.0476914 )
+colvars:   ( -0.000954217 , -0.0156456 , 0.0758026 )
+colvars:   ( -0.00383453 , 0.00395525 , 0.0326637 )
+colvars:   ( -0.00591562 , 0.011069 , 0.0301776 )
+colvars:   ( -0.00731569 , 0.0176059 , 0.0213788 )
+colvars:   ( -0.0132736 , 0.0404377 , 0.00422649 )
+colvars:   ( -0.0162281 , 0.051534 , -0.00336079 )
+colvars:   ( -0.00971731 , 0.0356136 , -0.0213634 )
+colvars:   ( -0.0137515 , 0.049857 , -0.0280283 )
+colvars:   ( -0.00193274 , 0.0148918 , -0.036025 )
+colvars:   ( 0.00243035 , 0.00709033 , -0.0597577 )
+colvars:   ( 0.0106868 , -0.0155163 , -0.0727491 )
+colvars:   ( 0.00440948 , -0.000504406 , -0.0540177 )
+colvars:   ( 0.00339693 , 0.0064128 , -0.0692914 )
+colvars:   ( 0.00712007 , -0.0145391 , -0.0313716 )
+colvars:   ( 0.00855323 , -0.0212261 , -0.0223833 )
+colvars:   ( 0.0130067 , -0.0409701 , 0.00133448 )
+colvars:   ( 0.000452637 , 0.00202122 , -0.0139809 )
+colvars:   ( 0.000368871 , 0.00371942 , -0.0198265 )
+colvars:   ( -0.00659155 , 0.0206357 , -0.000158597 )
+colvars:   ( -0.0148042 , 0.0443333 , 0.00783563 )
+colvars:   ( -0.0206741 , 0.0575159 , 0.0288316 )
+colvars:   ( -0.0190154 , 0.0632603 , -0.0156372 )
+colvars:   ( -0.0227355 , 0.0752122 , -0.0169706 )
+colvars:   ( -0.0167946 , 0.0726394 , -0.0820447 )
+colvars:   ( -0.0198624 , 0.0868154 , -0.100723 )
+colvars:   ( -0.00853819 , 0.0469173 , -0.0823571 )
+colvars:   ( -0.0186145 , 0.0666844 , -0.0346694 )
+colvars:   ( -0.0223082 , 0.0839483 , -0.0579556 )
+colvars:   ( -0.0243305 , 0.0927215 , -0.0679423 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 8.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: colvarmodule::end_of_step(), step = 8.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "main".
+colvars:   End of step for colvar "fitting".
+colvars: ----------------------------------------------------------------------
+colvars: Step 8, atoms_new_colvar_forces = { ( -7.13351423072814e-02 ,  3.03619825792168e-01 , -3.91268617939964e-01 ), (  1.23055499660459e-02 ,  3.39005917766654e-02 , -2.36845225742551e-01 ), ( -4.15271491397816e-02 ,  9.13791618604163e-02 ,  8.39245305411535e-02 ), ( -9.62494045652913e-02 ,  2.44175455092806e-01 ,  6.69902520302190e-02 ), ( -1.89222535399380e-02 ,  9.94484271845721e-02 , -1.66816690819095e-01 ), (  7.03822543304743e-02 , -1.81295378894829e-01 , -4.03686971085317e-02 ), (  1.05834154712841e-02 , -1.01144992174696e-01 ,  2.49623497290294e-01 ), ( -4.05271851974779e-02 ,  5.67671746608100e-02 ,  1.92455361027341e-01 ), (  6.56724380837020e-02 , -1.87509424162519e-01 ,  3.20679681604366e-02 ), (  1.14456342649259e-01 , -3.88424805112911e-01 ,  2.67062889902466e-01 ), (  2.43422720664008e-02 , -9.93480134779911e-02 ,  9.47584074895654e-02 ), (  2.64823207884572e-02 , -9.72127013570268e-02 ,  5.88563122381287e-02 ), (  1.22945465945720e-02 , -5.60400376600130e-02 ,  7.17161479237924e-02 ), (  1.24370696655175e-02 , -5.37633069113443e-02 ,  6.06388129855506e-02 ), (  5.50290662739558e-03 , -3.56049421041009e-02 ,  7.49181815458750e-02 ), ( -8.62594279342890e-03 ,  8.52631563305040e-03 ,  7.49889010438597e-02 ), ( -2.07304727561448e-03 , -3.37528964129997e-03 ,  4.00961351411889e-02 ), ( -5.76061164789089e-03 ,  9.18555649372060e-03 ,  3.58710078036011e-02 ), (  2.78174471784882e-03 , -1.34876115706386e-02 ,  1.95148242584832e-02 ), (  9.20812060560968e-03 , -2.22863671904896e-02 , -2.63960131935174e-02 ), (  8.79752854486906e-03 , -2.38450026309957e-02 , -1.48322003035765e-02 ), (  6.70483229466327e-03 , -1.35465340002202e-02 , -3.01308249087184e-02 ), (  1.50788672216310e-02 , -4.65748402463062e-02 , -2.20698674250556e-03 ), (  2.76224099666520e-02 , -8.80070809511392e-02 ,  6.89732827922292e-03 ), (  1.42640174897213e-02 , -4.66710917663395e-02 ,  8.54621834415306e-03 ), (  1.42152092039004e-02 , -4.37039689431695e-02 , -2.90768681103621e-03 ), (  9.25385553881756e-03 , -3.70677988178844e-02 ,  3.31746574587554e-02 ), ( -9.54216635819487e-04 , -1.56455971443210e-02 ,  7.58025888278880e-02 ), ( -3.83453115114317e-03 ,  3.95524868266385e-03 ,  3.26636909607623e-02 ), ( -5.91561681798440e-03 ,  1.10689709469262e-02 ,  3.01775794099485e-02 ), ( -7.31568557729521e-03 ,  1.76059473675832e-02 ,  2.13787882331402e-02 ), ( -1.62280883237696e-02 ,  5.15340202994481e-02 , -3.36079177638940e-03 ), ( -9.71731425170029e-03 ,  3.56135592412924e-02 , -2.13634329163894e-02 ), ( -1.37515004753704e-02 ,  4.98570258920335e-02 , -2.80282978586587e-02 ), ( -1.93274202187645e-03 ,  1.48918151276390e-02 , -3.60249531028628e-02 ), (  1.06868010425364e-02 , -1.55163054887531e-02 , -7.27491027760079e-02 ), (  4.40947940082496e-03 , -5.04406089998534e-04 , -5.40176678525476e-02 ), (  3.39692613696996e-03 ,  6.41279540689518e-03 , -6.92913568633797e-02 ), (  7.12007193986919e-03 , -1.45391352614655e-02 , -3.13716172491232e-02 ), (  1.30066812693670e-02 , -4.09701058428207e-02 ,  1.33447796586508e-03 ), (  4.52637477376299e-04 ,  2.02121811019218e-03 , -1.39809114433900e-02 ), (  3.68871321751043e-04 ,  3.71941944337000e-03 , -1.98264904541570e-02 ), ( -6.59155139229773e-03 ,  2.06356960691847e-02 , -1.58597446801268e-04 ), ( -2.06741434674982e-02 ,  5.75159193607011e-02 ,  2.88316092525700e-02 ), ( -1.90154049605807e-02 ,  6.32603313301187e-02 , -1.56372478319434e-02 ), ( -2.27354870994093e-02 ,  7.52121778503086e-02 , -1.69705931059206e-02 ), ( -1.67945805077401e-02 ,  7.26394386828972e-02 , -8.20447054617394e-02 ), ( -1.98624280707300e-02 ,  8.68154008280787e-02 , -1.00722691225296e-01 ), ( -8.53818784940370e-03 ,  4.69173202401635e-02 , -8.23570774196874e-02 ), ( -1.86144965450949e-02 ,  6.66844476645427e-02 , -3.46693975793695e-02 ), ( -2.43304588010985e-02 ,  9.27214764030262e-02 , -6.79422921811020e-02 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 8, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 8, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: getnumatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: Executing script function "cv_getnumatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: getnumactiveatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: Executing script function "cv_getnumactiveatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: getnumactiveatomgroups
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: Executing script function "cv_getnumactiveatomgroups"
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 9
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 9, atoms_ids[size = 51] = { 3, 13, 23, 33, 43, 53, 63, 73, 83, 98, 0, 5, 9, 10, 11, 15, 19, 20, 21, 25, 29, 30, 31, 35, 39, 40, 41, 45, 49, 50, 51, 55, 59, 60, 61, 65, 69, 70, 71, 75, 79, 80, 81, 85, 89, 90, 91, 92, 93, 96, 100 }
+colvars: Step 9, atoms_refcount[size = 51] = { 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2 }
+colvars: Step 9, atoms_masses[size = 51] = { 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011 }
+colvars: Step 9, atoms_charges[size = 51] = { -0.1, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, -0.62, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, -0.27 }
+colvars: Step 9, atoms_positions[size = 51] = { (  6.99604136943189e+00 , -5.22210029829872e-01 , -6.36813930225694e-01 ), (  6.17528903888770e+00 , -1.18078238391021e-01 ,  3.11379838275944e+00 ), (  5.21229610143475e+00 ,  3.59538603514599e+00 ,  2.88721543535589e+00 ), (  2.67222487877334e+00 ,  3.12382798563393e+00 , -1.01542594027123e-01 ), (  1.16998741006824e+00 ,  3.51934907576078e-02 ,  1.69141678601589e+00 ), (  8.52806149428176e-01 ,  1.92536167438748e+00 ,  5.05335845985683e+00 ), ( -1.48247649205562e+00 ,  4.56307453395484e+00 ,  3.53544060277815e+00 ), ( -3.71792098567530e+00 ,  1.90478284574262e+00 ,  2.04952767988583e+00 ), ( -3.77794048245888e+00 ,  7.50299005262543e-02 ,  5.48199228253982e+00 ), ( -4.88482867810761e+00 ,  3.21465407558299e+00 ,  7.21341846220008e+00 ), (  8.36145075364823e+00 ,  4.45673478283171e-02 , -7.61579829689750e-01 ), (  7.04705412400806e+00 , -2.02657433420527e+00 , -9.92328433861711e-01 ), (  6.24277750477489e+00 , -2.81832722071801e-01 ,  6.80270010272083e-01 ), (  4.99149263691403e+00 , -2.00348785252590e-01 ,  6.84309976585855e-01 ), (  6.89692847538012e+00 , -2.69256718701896e-01 ,  1.83457449207068e+00 ), (  7.13899448370598e+00 , -3.32243969454574e-01 ,  4.28649579451921e+00 ), (  5.28951700950140e+00 ,  1.11272371692947e+00 ,  3.30429948201705e+00 ), (  4.10064483705416e+00 ,  1.05511277440733e+00 ,  3.63333556451041e+00 ), (  5.87540800816707e+00 ,  2.27380668663418e+00 ,  2.98947006194145e+00 ), (  6.33858295523802e+00 ,  4.56401302496245e+00 ,  2.44679597912864e+00 ), (  3.90512041196910e+00 ,  3.73827201132192e+00 ,  2.02394895334967e+00 ), (  2.87258047870294e+00 ,  4.12189410892633e+00 ,  2.53557019974883e+00 ), (  3.84723562431753e+00 ,  3.24033692494038e+00 ,  7.59411592473856e-01 ), (  3.03861425188410e+00 ,  2.72006297496799e+00 , -1.58919983219425e+00 ), (  1.58258940960968e+00 ,  2.16527437086414e+00 ,  5.67970202348528e-01 ), (  4.40300252054749e-01 ,  2.47807179810672e+00 ,  5.42134092013262e-01 ), (  1.97190822649951e+00 ,  1.00816777213968e+00 ,  1.05899653496919e+00 ), (  2.01699455968664e+00 , -1.16282948687959e+00 ,  2.01505316439218e+00 ), (  5.34991863186303e-01 ,  6.10371297946844e-01 ,  2.96376519450520e+00 ), ( -6.63693698828810e-01 ,  3.61151989769718e-01 ,  3.17642302876694e+00 ), (  1.31583519692667e+00 ,  1.32964699417878e+00 ,  3.83496983865264e+00 ), (  2.03642019466534e+00 ,  2.60352231095478e+00 ,  5.62700223797633e+00 ), ( -3.58416257523471e-01 ,  2.91803751681466e+00 ,  4.98137878962374e+00 ), ( -1.16731458344385e+00 ,  3.03952614661121e+00 ,  5.90605580610089e+00 ), ( -4.41252775351204e-01 ,  3.66457849200493e+00 ,  3.84827767287246e+00 ), ( -7.41494856267345e-01 ,  5.39244616151430e+00 ,  2.42335798603898e+00 ), ( -2.74735638382253e+00 ,  3.88786934907987e+00 ,  2.92631370831390e+00 ), ( -3.84348752401645e+00 ,  4.44315861156885e+00 ,  2.83914528098142e+00 ), ( -2.59428734470466e+00 ,  2.61756159551567e+00 ,  2.47347127439062e+00 ), ( -3.41702260113198e+00 ,  8.34956600851077e-01 ,  9.60940980855217e-01 ), ( -4.29621631979332e+00 ,  1.07721841750517e+00 ,  3.24657544287079e+00 ), ( -5.53959957396026e+00 ,  8.95521734053795e-01 ,  3.33729868492281e+00 ), ( -3.44483130650705e+00 ,  6.51529850552197e-01 ,  4.13839946637360e+00 ), ( -2.39169273154641e+00 , -3.65432098738083e-01 ,  6.15507203477771e+00 ), ( -4.47395459710911e+00 ,  9.92677075624979e-01 ,  6.42517037038473e+00 ), ( -5.32418942859539e+00 ,  6.07577020497688e-01 ,  7.19095096164881e+00 ), ( -6.28555898805946e+00 ,  3.55986394292245e+00 ,  6.70585729059817e+00 ), ( -6.91356276773258e+00 ,  4.29577575673444e+00 ,  7.42433194638229e+00 ), ( -6.74131314486554e+00 ,  3.20825629440854e+00 ,  5.52012743236282e+00 ), ( -4.10232305344530e+00 ,  2.30215197267053e+00 ,  6.48166730861349e+00 ), ( -4.09063379459981e+00 ,  4.54257145508993e+00 ,  7.28372178997338e+00 ) }
+colvars: Step 9, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 9, atom_groups_ids[size = 0] = 
+colvars: Step 9, atom_groups_refcount[size = 0] = 
+colvars: Step 9, atom_groups_masses[size = 0] = 
+colvars: Step 9, atom_groups_charges[size = 0] = 
+colvars: Step 9, atom_groups_coms[size = 0] = 
+colvars: Step 9, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 9, volmaps_ids[size = 0] = 
+colvars: Step 9, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 9
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   [1/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = main, cvc = 0
+colvars:   [2/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = fitting, cvc = 0
+colvars:   Calculating colvar "fitting", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar "main", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:     Colvar component no. 1 within colvar "main" has value (  6.99604136943189e+00 , -5.22210029829872e-01 , -6.36813930225694e-01 ,  6.17528903888770e+00 , -1.18078238391021e-01 ,  3.11379838275944e+00 ,  5.21229610143475e+00 ,  3.59538603514599e+00 ,  2.88721543535589e+00 ,  2.67222487877334e+00 ,  3.12382798563393e+00 , -1.01542594027123e-01 ,  1.16998741006824e+00 ,  3.51934907576078e-02 ,  1.69141678601589e+00 ,  8.52806149428176e-01 ,  1.92536167438748e+00 ,  5.05335845985683e+00 , -1.48247649205562e+00 ,  4.56307453395484e+00 ,  3.53544060277815e+00 , -3.71792098567530e+00 ,  1.90478284574262e+00 ,  2.04952767988583e+00 , -3.77794048245888e+00 ,  7.50299005262543e-02 ,  5.48199228253982e+00 , -4.88482867810761e+00 ,  3.21465407558299e+00 ,  7.21341846220008e+00 ).
+colvars:   Calculating gradients of colvar "main".
+colvars:     Done calculating gradients of colvar "main".
+colvars:   Done calculating colvar "main".
+colvars:     Colvar component no. 1 within colvar "one" has value (  9.99649095329186e-01 ,  1.84993129310618e-02 ,  1.30478775114131e-02 , -1.37555269279325e-02 ).
+colvars:   Calculating gradients of colvar "one".
+colvars:     Calculating fit gradients.
+colvars:     Colvar component no. 1 within colvar "fitting" has value (  8.36145075364823e+00 ,  4.45673478283171e-02 , -7.61579829689750e-01 ,  6.99604136943189e+00 , -5.22210029829872e-01 , -6.36813930225694e-01 ,  7.04705412400806e+00 , -2.02657433420527e+00 , -9.92328433861711e-01 ,  6.24277750477489e+00 , -2.81832722071801e-01 ,  6.80270010272083e-01 ,  4.99149263691403e+00 , -2.00348785252590e-01 ,  6.84309976585855e-01 ,  6.89692847538012e+00 , -2.69256718701896e-01 ,  1.83457449207068e+00 ,  6.17528903888770e+00 , -1.18078238391021e-01 ,  3.11379838275944e+00 ,  7.13899448370598e+00 , -3.32243969454574e-01 ,  4.28649579451921e+00 ,  5.28951700950140e+00 ,  1.11272371692947e+00 ,  3.30429948201705e+00 ,  4.10064483705416e+00 ,  1.05511277440733e+00 ,  3.63333556451041e+00 ,  5.87540800816707e+00 ,  2.27380668663418e+00 ,  2.98947006194145e+00 ,  5.21229610143475e+00 ,  3.59538603514599e+00 ,  2.88721543535589e+00 ,  6.33858295523802e+00 ,  4.56401302496245e+00 ,  2.44679597912864e+00 ,  3.90512041196910e+00 ,  3.73827201132192e+00 ,  2.02394895334967e+00 ,  2.87258047870294e+00 ,  4.12189410892633e+00 ,  2.53557019974883e+00 ,  3.84723562431753e+00 ,  3.24033692494038e+00 ,  7.59411592473856e-01 ,  2.67222487877334e+00 ,  3.12382798563393e+00 , -1.01542594027123e-01 ,  3.03861425188410e+00 ,  2.72006297496799e+00 , -1.58919983219425e+00 ,  1.58258940960968e+00 ,  2.16527437086414e+00 ,  5.67970202348528e-01 ,  4.40300252054749e-01 ,  2.47807179810672e+00 ,  5.42134092013262e-01 ,  1.97190822649951e+00 ,  1.00816777213968e+00 ,  1.05899653496919e+00 ,  1.16998741006824e+00 ,  3.51934907576078e-02 ,  1.69141678601589e+00 ,  2.01699455968664e+00 , -1.16282948687959e+00 ,  2.01505316439218e+00 ,  5.34991863186303e-01 ,  6.10371297946844e-01 ,  2.96376519450520e+00 , -6.63693698828810e-01 ,  3.61151989769718e-01 ,  3.17642302876694e+00 ,  1.31583519692667e+00 ,  1.32964699417878e+00 ,  3.83496983865264e+00 ,  8.52806149428176e-01 ,  1.92536167438748e+00 ,  5.05335845985683e+00 ,  2.03642019466534e+00 ,  2.60352231095478e+00 ,  5.62700223797633e+00 , -3.58416257523471e-01 ,  2.91803751681466e+00 ,  4.98137878962374e+00 , -1.16731458344385e+00 ,  3.03952614661121e+00 ,  5.90605580610089e+00 , -4.41252775351204e-01 ,  3.66457849200493e+00 ,  3.84827767287246e+00 , -1.48247649205562e+00 ,  4.56307453395484e+00 ,  3.53544060277815e+00 , -7.41494856267345e-01 ,  5.39244616151430e+00 ,  2.42335798603898e+00 , -2.74735638382253e+00 ,  3.88786934907987e+00 ,  2.92631370831390e+00 , -3.84348752401645e+00 ,  4.44315861156885e+00 ,  2.83914528098142e+00 , -2.59428734470466e+00 ,  2.61756159551567e+00 ,  2.47347127439062e+00 , -3.71792098567530e+00 ,  1.90478284574262e+00 ,  2.04952767988583e+00 , -3.41702260113198e+00 ,  8.34956600851077e-01 ,  9.60940980855217e-01 , -4.29621631979332e+00 ,  1.07721841750517e+00 ,  3.24657544287079e+00 , -5.53959957396026e+00 ,  8.95521734053795e-01 ,  3.33729868492281e+00 , -3.44483130650705e+00 ,  6.51529850552197e-01 ,  4.13839946637360e+00 , -3.77794048245888e+00 ,  7.50299005262543e-02 ,  5.48199228253982e+00 , -2.39169273154641e+00 , -3.65432098738083e-01 ,  6.15507203477771e+00 , -4.47395459710911e+00 ,  9.92677075624979e-01 ,  6.42517037038473e+00 , -5.32418942859539e+00 ,  6.07577020497688e-01 ,  7.19095096164881e+00 , -6.28555898805946e+00 ,  3.55986394292245e+00 ,  6.70585729059817e+00 , -6.91356276773258e+00 ,  4.29577575673444e+00 ,  7.42433194638229e+00 , -6.74131314486554e+00 ,  3.20825629440854e+00 ,  5.52012743236282e+00 , -4.10232305344530e+00 ,  2.30215197267053e+00 ,  6.48166730861349e+00 , -4.88482867810761e+00 ,  3.21465407558299e+00 ,  7.21341846220008e+00 , -4.09063379459981e+00 ,  4.54257145508993e+00 ,  7.28372178997338e+00 ).
+colvars:   Calculating gradients of colvar "fitting".
+colvars:     Done calculating gradients of colvar "fitting".
+colvars:   Done calculating colvar "fitting".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value (  9.99649095329186e-01 ,  1.84993129310618e-02 ,  1.30478775114131e-02 , -1.37555269279325e-02 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "main"'s properties.
+colvars:   Colvar "main" has value (  6.99604136943189e+00 , -5.22210029829872e-01 , -6.36813930225694e-01 ,  6.17528903888770e+00 , -1.18078238391021e-01 ,  3.11379838275944e+00 ,  5.21229610143475e+00 ,  3.59538603514599e+00 ,  2.88721543535589e+00 ,  2.67222487877334e+00 ,  3.12382798563393e+00 , -1.01542594027123e-01 ,  1.16998741006824e+00 ,  3.51934907576078e-02 ,  1.69141678601589e+00 ,  8.52806149428176e-01 ,  1.92536167438748e+00 ,  5.05335845985683e+00 , -1.48247649205562e+00 ,  4.56307453395484e+00 ,  3.53544060277815e+00 , -3.71792098567530e+00 ,  1.90478284574262e+00 ,  2.04952767988583e+00 , -3.77794048245888e+00 ,  7.50299005262543e-02 ,  5.48199228253982e+00 , -4.88482867810761e+00 ,  3.21465407558299e+00 ,  7.21341846220008e+00 ).
+colvars:   Done calculating colvar "main"'s properties.
+colvars:   Calculating colvar "fitting"'s properties.
+colvars:   Colvar "fitting" has value (  8.36145075364823e+00 ,  4.45673478283171e-02 , -7.61579829689750e-01 ,  6.99604136943189e+00 , -5.22210029829872e-01 , -6.36813930225694e-01 ,  7.04705412400806e+00 , -2.02657433420527e+00 , -9.92328433861711e-01 ,  6.24277750477489e+00 , -2.81832722071801e-01 ,  6.80270010272083e-01 ,  4.99149263691403e+00 , -2.00348785252590e-01 ,  6.84309976585855e-01 ,  6.89692847538012e+00 , -2.69256718701896e-01 ,  1.83457449207068e+00 ,  6.17528903888770e+00 , -1.18078238391021e-01 ,  3.11379838275944e+00 ,  7.13899448370598e+00 , -3.32243969454574e-01 ,  4.28649579451921e+00 ,  5.28951700950140e+00 ,  1.11272371692947e+00 ,  3.30429948201705e+00 ,  4.10064483705416e+00 ,  1.05511277440733e+00 ,  3.63333556451041e+00 ,  5.87540800816707e+00 ,  2.27380668663418e+00 ,  2.98947006194145e+00 ,  5.21229610143475e+00 ,  3.59538603514599e+00 ,  2.88721543535589e+00 ,  6.33858295523802e+00 ,  4.56401302496245e+00 ,  2.44679597912864e+00 ,  3.90512041196910e+00 ,  3.73827201132192e+00 ,  2.02394895334967e+00 ,  2.87258047870294e+00 ,  4.12189410892633e+00 ,  2.53557019974883e+00 ,  3.84723562431753e+00 ,  3.24033692494038e+00 ,  7.59411592473856e-01 ,  2.67222487877334e+00 ,  3.12382798563393e+00 , -1.01542594027123e-01 ,  3.03861425188410e+00 ,  2.72006297496799e+00 , -1.58919983219425e+00 ,  1.58258940960968e+00 ,  2.16527437086414e+00 ,  5.67970202348528e-01 ,  4.40300252054749e-01 ,  2.47807179810672e+00 ,  5.42134092013262e-01 ,  1.97190822649951e+00 ,  1.00816777213968e+00 ,  1.05899653496919e+00 ,  1.16998741006824e+00 ,  3.51934907576078e-02 ,  1.69141678601589e+00 ,  2.01699455968664e+00 , -1.16282948687959e+00 ,  2.01505316439218e+00 ,  5.34991863186303e-01 ,  6.10371297946844e-01 ,  2.96376519450520e+00 , -6.63693698828810e-01 ,  3.61151989769718e-01 ,  3.17642302876694e+00 ,  1.31583519692667e+00 ,  1.32964699417878e+00 ,  3.83496983865264e+00 ,  8.52806149428176e-01 ,  1.92536167438748e+00 ,  5.05335845985683e+00 ,  2.03642019466534e+00 ,  2.60352231095478e+00 ,  5.62700223797633e+00 , -3.58416257523471e-01 ,  2.91803751681466e+00 ,  4.98137878962374e+00 , -1.16731458344385e+00 ,  3.03952614661121e+00 ,  5.90605580610089e+00 , -4.41252775351204e-01 ,  3.66457849200493e+00 ,  3.84827767287246e+00 , -1.48247649205562e+00 ,  4.56307453395484e+00 ,  3.53544060277815e+00 , -7.41494856267345e-01 ,  5.39244616151430e+00 ,  2.42335798603898e+00 , -2.74735638382253e+00 ,  3.88786934907987e+00 ,  2.92631370831390e+00 , -3.84348752401645e+00 ,  4.44315861156885e+00 ,  2.83914528098142e+00 , -2.59428734470466e+00 ,  2.61756159551567e+00 ,  2.47347127439062e+00 , -3.71792098567530e+00 ,  1.90478284574262e+00 ,  2.04952767988583e+00 , -3.41702260113198e+00 ,  8.34956600851077e-01 ,  9.60940980855217e-01 , -4.29621631979332e+00 ,  1.07721841750517e+00 ,  3.24657544287079e+00 , -5.53959957396026e+00 ,  8.95521734053795e-01 ,  3.33729868492281e+00 , -3.44483130650705e+00 ,  6.51529850552197e-01 ,  4.13839946637360e+00 , -3.77794048245888e+00 ,  7.50299005262543e-02 ,  5.48199228253982e+00 , -2.39169273154641e+00 , -3.65432098738083e-01 ,  6.15507203477771e+00 , -4.47395459710911e+00 ,  9.92677075624979e-01 ,  6.42517037038473e+00 , -5.32418942859539e+00 ,  6.07577020497688e-01 ,  7.19095096164881e+00 , -6.28555898805946e+00 ,  3.55986394292245e+00 ,  6.70585729059817e+00 , -6.91356276773258e+00 ,  4.29577575673444e+00 ,  7.42433194638229e+00 , -6.74131314486554e+00 ,  3.20825629440854e+00 ,  5.52012743236282e+00 , -4.10232305344530e+00 ,  2.30215197267053e+00 ,  6.48166730861349e+00 , -4.88482867810761e+00 ,  3.21465407558299e+00 ,  7.21341846220008e+00 , -4.09063379459981e+00 ,  4.54257145508993e+00 ,  7.28372178997338e+00 ).
+colvars:   Done calculating colvar "fitting"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( -0.291575 , 17.0541 , 17.2289 , 18.0884 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( -0.291575 , 17.0541 , 17.2289 , 18.0884 ) to colvar "one".
+colvars: Adding total bias energy: 11.4369
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "main".
+colvars:   Done updating colvar "main".
+colvars:   Updating colvar "fitting".
+colvars:   Done updating colvar "fitting".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( -0.291575 , 17.0541 , 17.2289 , 18.0884 )
+colvars:   Applying force on main group :
+colvars:   ( -0.0912729 , 0.385594 , -0.474093 )
+colvars:   ( 0.0148956 , 0.0422267 , -0.305817 )
+colvars:   ( -0.0456926 , 0.102373 , 0.093032 )
+colvars:   ( -0.116076 , 0.305175 , 0.0719597 )
+colvars:   ( -0.0220405 , 0.120715 , -0.215066 )
+colvars:   ( 0.0837305 , -0.222184 , -0.0444423 )
+colvars:   ( 0.0081957 , -0.108001 , 0.309959 )
+colvars:   ( -0.0491436 , 0.0786383 , 0.214725 )
+colvars:   ( 0.0805042 , -0.231946 , 0.0240398 )
+colvars:   ( 0.1369 , -0.472592 , 0.325703 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.0243803 , -0.0993282 , 0.0948558 )
+colvars:   ( 0.0198555 , -0.0820737 , 0.0820835 )
+colvars:   ( 0.0265038 , -0.097191 , 0.0589363 )
+colvars:   ( 0.0123144 , -0.0560008 , 0.0717882 )
+colvars:   ( 0.0124565 , -0.0537374 , 0.0607005 )
+colvars:   ( 0.00551661 , -0.0355455 , 0.0749882 )
+colvars:   ( -0.00256136 , -0.00882159 , 0.0688952 )
+colvars:   ( -0.00862469 , 0.00861819 , 0.075048 )
+colvars:   ( -0.00207424 , -0.00332004 , 0.0401333 )
+colvars:   ( -0.00576263 , 0.00923668 , 0.035899 )
+colvars:   ( 0.00277443 , -0.0134401 , 0.0195446 )
+colvars:   ( 0.00416843 , -0.0109218 , -0.00860234 )
+colvars:   ( 0.00918672 , -0.022256 , -0.026389 )
+colvars:   ( 0.00878768 , -0.0238333 , -0.0148245 )
+colvars:   ( 0.00669069 , -0.0135428 , -0.0301377 )
+colvars:   ( 0.0150787 , -0.0465731 , -0.00218568 )
+colvars:   ( 0.0197432 , -0.0604503 , -0.00503165 )
+colvars:   ( 0.0276376 , -0.0880347 , 0.00693359 )
+colvars:   ( 0.0142747 , -0.0466871 , 0.00856735 )
+colvars:   ( 0.0142252 , -0.043733 , -0.00289726 )
+colvars:   ( 0.00926911 , -0.0370663 , 0.0332082 )
+colvars:   ( 0.00307966 , -0.0212752 , 0.0477262 )
+colvars:   ( -0.000929764 , -0.0156181 , 0.0758541 )
+colvars:   ( -0.00382444 , 0.00396746 , 0.032681 )
+colvars:   ( -0.00590417 , 0.0110734 , 0.030188 )
+colvars:   ( -0.00731521 , 0.0176304 , 0.021388 )
+colvars:   ( -0.0132828 , 0.0404663 , 0.00421809 )
+colvars:   ( -0.0162464 , 0.0515784 , -0.00337326 )
+colvars:   ( -0.00973056 , 0.0356215 , -0.0213879 )
+colvars:   ( -0.013767 , 0.0498617 , -0.0280636 )
+colvars:   ( -0.0019468 , 0.0148852 , -0.036051 )
+colvars:   ( 0.00241322 , 0.00706286 , -0.0597976 )
+colvars:   ( 0.0106684 , -0.0155548 , -0.0727879 )
+colvars:   ( 0.00440034 , -0.00054711 , -0.0540558 )
+colvars:   ( 0.00338453 , 0.00635935 , -0.0693432 )
+colvars:   ( 0.00712167 , -0.0145828 , -0.0313927 )
+colvars:   ( 0.00856324 , -0.0212821 , -0.0224007 )
+colvars:   ( 0.0130279 , -0.0410265 , 0.00133745 )
+colvars:   ( 0.00046264 , 0.00197397 , -0.0140026 )
+colvars:   ( 0.0003805 , 0.00365978 , -0.0198555 )
+colvars:   ( -0.00658348 , 0.0206102 , -0.000175983 )
+colvars:   ( -0.0147969 , 0.0443184 , 0.00781409 )
+colvars:   ( -0.0206663 , 0.0575251 , 0.0288211 )
+colvars:   ( -0.0190185 , 0.0632436 , -0.0156793 )
+colvars:   ( -0.0227383 , 0.0751919 , -0.01702 )
+colvars:   ( -0.0168196 , 0.0726005 , -0.0821293 )
+colvars:   ( -0.0198949 , 0.086773 , -0.100824 )
+colvars:   ( -0.00855692 , 0.0468619 , -0.0824347 )
+colvars:   ( -0.0186271 , 0.0666706 , -0.0347212 )
+colvars:   ( -0.022331 , 0.083933 , -0.058027 )
+colvars:   ( -0.0243627 , 0.0927198 , -0.0680185 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 9.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: colvarmodule::end_of_step(), step = 9.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "main".
+colvars:   End of step for colvar "fitting".
+colvars: ----------------------------------------------------------------------
+colvars: Step 9, atoms_new_colvar_forces = { ( -7.14173720653988e-02 ,  3.03520052049551e-01 , -3.92009785651569e-01 ), (  1.23342420189076e-02 ,  3.34051155343946e-02 , -2.36921588255221e-01 ), ( -4.15241266423430e-02 ,  9.14514427042299e-02 ,  8.44297030591049e-02 ), ( -9.63331533612292e-02 ,  2.44725046427125e-01 ,  6.69280120891988e-02 ), ( -1.89607984864654e-02 ,  9.94393414177423e-02 , -1.67339404363429e-01 ), (  7.04476436573704e-02 , -1.81717278785775e-01 , -4.02242178643844e-02 ), (  1.06089134397880e-02 , -1.00937973904036e-01 ,  2.50161143716076e-01 ), ( -4.05803503902119e-02 ,  5.73562046068344e-02 ,  1.92324357692035e-01 ), (  6.57073059950226e-02 , -1.87627270111012e-01 ,  3.18539040038509e-02 ), (  1.14568853707169e-01 , -3.88658891277374e-01 ,  2.67675620853643e-01 ), (  2.43802816273955e-02 , -9.93281874098511e-02 ,  9.48558475196411e-02 ), (  2.65037845454748e-02 , -9.71909867682365e-02 ,  5.89362890305023e-02 ), (  1.23143907242286e-02 , -5.60007579469612e-02 ,  7.17881814673141e-02 ), (  1.24565401286085e-02 , -5.37373630896944e-02 ,  6.07005352450290e-02 ), (  5.51661482992865e-03 , -3.55455043228473e-02 ,  7.49881872869175e-02 ), ( -8.62469301701959e-03 ,  8.61819191963212e-03 ,  7.50479617281995e-02 ), ( -2.07424105302506e-03 , -3.32003763727390e-03 ,  4.01332666040666e-02 ), ( -5.76263256060389e-03 ,  9.23667566792744e-03 ,  3.58990112766273e-02 ), (  2.77442962802959e-03 , -1.34400622886135e-02 ,  1.95446294702857e-02 ), (  9.18672312511947e-03 , -2.22559787396961e-02 , -2.63889931974540e-02 ), (  8.78768419625598e-03 , -2.38332647478741e-02 , -1.48245460439309e-02 ), (  6.69069192888831e-03 , -1.35428452060799e-02 , -3.01376619569618e-02 ), (  1.50787137839697e-02 , -4.65730867592132e-02 , -2.18567840461609e-03 ), (  2.76376217799769e-02 , -8.80346894842446e-02 ,  6.93358865624684e-03 ), (  1.42747227515129e-02 , -4.66871377959406e-02 ,  8.56734570785393e-03 ), (  1.42252270283724e-02 , -4.37329821937682e-02 , -2.89726261151908e-03 ), (  9.26911427579751e-03 , -3.70663365654843e-02 ,  3.32082031893864e-02 ), ( -9.29764348433053e-04 , -1.56180778191128e-02 ,  7.58541079446727e-02 ), ( -3.82444347630877e-03 ,  3.96746298948433e-03 ,  3.26809834852590e-02 ), ( -5.90417007842336e-03 ,  1.10734044656187e-02 ,  3.01880303085623e-02 ), ( -7.31520771406639e-03 ,  1.76304377592534e-02 ,  2.13880036242598e-02 ), ( -1.62463832765020e-02 ,  5.15783873773706e-02 , -3.37326477439168e-03 ), ( -9.73056072304786e-03 ,  3.56215314413404e-02 , -2.13878722217663e-02 ), ( -1.37669713898938e-02 ,  4.98616515224361e-02 , -2.80635756631084e-02 ), ( -1.94679852005065e-03 ,  1.48851647538968e-02 , -3.60510088394936e-02 ), (  1.06684267389560e-02 , -1.55548296526290e-02 , -7.27878605475705e-02 ), (  4.40034243909777e-03 , -5.47109796954631e-04 , -5.40558287094212e-02 ), (  3.38453211590400e-03 ,  6.35935043890289e-03 , -6.93432179144250e-02 ), (  7.12167142475610e-03 , -1.45827751867512e-02 , -3.13927394832841e-02 ), (  1.30278759427845e-02 , -4.10264554725313e-02 ,  1.33745297410013e-03 ), (  4.62640012449613e-04 ,  1.97396863527872e-03 , -1.40026278660333e-02 ), (  3.80499989890731e-04 ,  3.65978008219713e-03 , -1.98554826335769e-02 ), ( -6.58348401757126e-03 ,  2.06101712556980e-02 , -1.75982618459972e-04 ), ( -2.06663438231585e-02 ,  5.75251140088467e-02 ,  2.88210760175877e-02 ), ( -1.90184995833039e-02 ,  6.32436419183767e-02 , -1.56793092131453e-02 ), ( -2.27382858128587e-02 ,  7.51918527306527e-02 , -1.70199767768858e-02 ), ( -1.68196160872486e-02 ,  7.26005373823680e-02 , -8.21293047577027e-02 ), ( -1.98949441245263e-02 ,  8.67730382686525e-02 , -1.00823829224095e-01 ), ( -8.55691582416120e-03 ,  4.68619408623113e-02 , -8.24346991593813e-02 ), ( -1.86270664811170e-02 ,  6.66706057166006e-02 , -3.47212383429930e-02 ), ( -2.43626649786876e-02 ,  9.27197710252339e-02 , -6.80184858556002e-02 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 9, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 9, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: getnumatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: Executing script function "cv_getnumatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: getnumactiveatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: Executing script function "cv_getnumactiveatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: getnumactiveatomgroups
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: Executing script function "cv_getnumactiveatomgroups"
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 10
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 10, atoms_ids[size = 51] = { 3, 13, 23, 33, 43, 53, 63, 73, 83, 98, 0, 5, 9, 10, 11, 15, 19, 20, 21, 25, 29, 30, 31, 35, 39, 40, 41, 45, 49, 50, 51, 55, 59, 60, 61, 65, 69, 70, 71, 75, 79, 80, 81, 85, 89, 90, 91, 92, 93, 96, 100 }
+colvars: Step 10, atoms_refcount[size = 51] = { 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2 }
+colvars: Step 10, atoms_masses[size = 51] = { 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011 }
+colvars: Step 10, atoms_charges[size = 51] = { -0.1, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, -0.62, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, -0.27 }
+colvars: Step 10, atoms_positions[size = 51] = { (  6.99685729581585e+00 , -5.27550773628815e-01 , -6.32755459852362e-01 ), (  6.17570248575583e+00 , -1.18554504717775e-01 ,  3.12842467153601e+00 ), (  5.21287275499848e+00 ,  3.59491326869358e+00 ,  2.88980876817943e+00 ), (  2.67061475873242e+00 ,  3.10968354326322e+00 , -1.03879800011152e-01 ), (  1.17463368630194e+00 ,  4.45741342092704e-02 ,  1.69179979088251e+00 ), (  8.56383787488820e-01 ,  1.93143861846319e+00 ,  5.04824293038868e+00 ), ( -1.48542977715116e+00 ,  4.55846003971702e+00 ,  3.53212702372989e+00 ), ( -3.72092739165117e+00 ,  1.89768935999766e+00 ,  2.04303601045692e+00 ), ( -3.77461025071102e+00 ,  6.69354478076759e-02 ,  5.47931021025865e+00 ), ( -4.87617405262811e+00 ,  3.20862813420942e+00 ,  7.21376710962358e+00 ), (  8.35477480411234e+00 ,  4.46452263478150e-02 , -7.62549920991796e-01 ), (  7.04887809505237e+00 , -2.02855689794704e+00 , -9.86013471634436e-01 ), (  6.23335865279305e+00 , -2.89310935566490e-01 ,  6.84038685634360e-01 ), (  4.99076223603795e+00 , -1.97665737562761e-01 ,  6.89323641141128e-01 ), (  6.89531949305107e+00 , -2.68783075747803e-01 ,  1.84092728736346e+00 ), (  7.12911451274543e+00 , -3.35615802382476e-01 ,  4.28401738527316e+00 ), (  5.28545466263458e+00 ,  1.11221039883597e+00 ,  3.30852459277801e+00 ), (  4.10574619865898e+00 ,  1.05187646500509e+00 ,  3.63656924399137e+00 ), (  5.87419167605169e+00 ,  2.26576952450680e+00 ,  2.99258842324373e+00 ), (  6.33777159996139e+00 ,  4.55382872169931e+00 ,  2.44235667425442e+00 ), (  3.90729289001123e+00 ,  3.73995045180771e+00 ,  2.02597536644746e+00 ), (  2.86215468569898e+00 ,  4.12491539720393e+00 ,  2.53151900530142e+00 ), (  3.85553701789686e+00 ,  3.24011620958211e+00 ,  7.54708692293085e-01 ), (  3.03632973551881e+00 ,  2.72057541856768e+00 , -1.58286838988123e+00 ), (  1.57625221316487e+00 ,  2.17189322730777e+00 ,  5.58819998005006e-01 ), (  4.39403821284586e-01 ,  2.48626423532292e+00 ,  5.39064272715199e-01 ), (  1.97505140182751e+00 ,  1.00551669003055e+00 ,  1.06263166413761e+00 ), (  2.01834260822414e+00 , -1.15679143108512e+00 ,  2.01297912838100e+00 ), (  5.39492773006123e-01 ,  6.10807165406729e-01 ,  2.95457758137249e+00 ), ( -6.59861594760723e-01 ,  3.58364539388519e-01 ,  3.17481009330639e+00 ), (  1.31940942862955e+00 ,  1.33332040858045e+00 ,  3.83601159257540e+00 ), (  2.03271069000520e+00 ,  2.60811693359759e+00 ,  5.62922696256203e+00 ), ( -3.56592830717266e-01 ,  2.91759444609820e+00 ,  4.97984005160742e+00 ), ( -1.16515067761032e+00 ,  3.04261050195828e+00 ,  5.90585393921245e+00 ), ( -4.49207347619985e-01 ,  3.65411235349798e+00 ,  3.84672553975421e+00 ), ( -7.36816181838931e-01 ,  5.39458342493432e+00 ,  2.42777660497367e+00 ), ( -2.75427791601535e+00 ,  3.88497035990242e+00 ,  2.92409422976728e+00 ), ( -3.84001536642960e+00 ,  4.44899809009598e+00 ,  2.83584120784881e+00 ), ( -2.59736608126414e+00 ,  2.62297492137127e+00 ,  2.46776435292465e+00 ), ( -3.41732711640451e+00 ,  8.42868939225701e-01 ,  9.52188691723741e-01 ), ( -4.29583296165753e+00 ,  1.07274949616062e+00 ,  3.24932158331341e+00 ), ( -5.53820488962033e+00 ,  8.88711557879661e-01 ,  3.33543419387210e+00 ), ( -3.43749430849264e+00 ,  6.56325195426439e-01 ,  4.13819153204507e+00 ), ( -2.38795654873457e+00 , -3.54876292088308e-01 ,  6.15910202957390e+00 ), ( -4.47466143517465e+00 ,  9.93363801816784e-01 ,  6.42840016686351e+00 ), ( -5.32565803211370e+00 ,  6.08588468417515e-01 ,  7.19343220275153e+00 ), ( -6.27900028229557e+00 ,  3.56284258559166e+00 ,  6.70694513379705e+00 ), ( -6.91572640939554e+00 ,  4.29516136402317e+00 ,  7.42778842609735e+00 ), ( -6.74175012067999e+00 ,  3.20766691457969e+00 ,  5.52198528500281e+00 ), ( -4.10754620839186e+00 ,  2.29960049445239e+00 ,  6.47927928044027e+00 ), ( -4.09384256540903e+00 ,  4.55285072092665e+00 ,  7.28763584806825e+00 ) }
+colvars: Step 10, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 10, atom_groups_ids[size = 0] = 
+colvars: Step 10, atom_groups_refcount[size = 0] = 
+colvars: Step 10, atom_groups_masses[size = 0] = 
+colvars: Step 10, atom_groups_charges[size = 0] = 
+colvars: Step 10, atom_groups_coms[size = 0] = 
+colvars: Step 10, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 10, volmaps_ids[size = 0] = 
+colvars: Step 10, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 10
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   [3/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = fitting, cvc = 0
+colvars:   Calculating colvar "fitting", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   [2/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = main, cvc = 0
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar "main", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:     Colvar component no. 1 within colvar "main" has value (  6.99685729581585e+00 , -5.27550773628815e-01 , -6.32755459852362e-01 ,  6.17570248575583e+00 , -1.18554504717775e-01 ,  3.12842467153601e+00 ,  5.21287275499848e+00 ,  3.59491326869358e+00 ,  2.88980876817943e+00 ,  2.67061475873242e+00 ,  3.10968354326322e+00 , -1.03879800011152e-01 ,  1.17463368630194e+00 ,  4.45741342092704e-02 ,  1.69179979088251e+00 ,  8.56383787488820e-01 ,  1.93143861846319e+00 ,  5.04824293038868e+00 , -1.48542977715116e+00 ,  4.55846003971702e+00 ,  3.53212702372989e+00 , -3.72092739165117e+00 ,  1.89768935999766e+00 ,  2.04303601045692e+00 , -3.77461025071102e+00 ,  6.69354478076759e-02 ,  5.47931021025865e+00 , -4.87617405262811e+00 ,  3.20862813420942e+00 ,  7.21376710962358e+00 ).
+colvars:   Calculating gradients of colvar "main".
+colvars:     Colvar component no. 1 within colvar "one" has value (  9.99665180783326e-01 ,  1.80578221627132e-02 ,  1.28211421276123e-02 , -1.33813191698144e-02 ).
+colvars:     Done calculating gradients of colvar "main".
+colvars:   Done calculating colvar "main".
+colvars:   Calculating gradients of colvar "one".
+colvars:     Calculating fit gradients.
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Colvar component no. 1 within colvar "fitting" has value (  8.35477480411234e+00 ,  4.46452263478150e-02 , -7.62549920991796e-01 ,  6.99685729581585e+00 , -5.27550773628815e-01 , -6.32755459852362e-01 ,  7.04887809505237e+00 , -2.02855689794704e+00 , -9.86013471634436e-01 ,  6.23335865279305e+00 , -2.89310935566490e-01 ,  6.84038685634360e-01 ,  4.99076223603795e+00 , -1.97665737562761e-01 ,  6.89323641141128e-01 ,  6.89531949305107e+00 , -2.68783075747803e-01 ,  1.84092728736346e+00 ,  6.17570248575583e+00 , -1.18554504717775e-01 ,  3.12842467153601e+00 ,  7.12911451274543e+00 , -3.35615802382476e-01 ,  4.28401738527316e+00 ,  5.28545466263458e+00 ,  1.11221039883597e+00 ,  3.30852459277801e+00 ,  4.10574619865898e+00 ,  1.05187646500509e+00 ,  3.63656924399137e+00 ,  5.87419167605169e+00 ,  2.26576952450680e+00 ,  2.99258842324373e+00 ,  5.21287275499848e+00 ,  3.59491326869358e+00 ,  2.88980876817943e+00 ,  6.33777159996139e+00 ,  4.55382872169931e+00 ,  2.44235667425442e+00 ,  3.90729289001123e+00 ,  3.73995045180771e+00 ,  2.02597536644746e+00 ,  2.86215468569898e+00 ,  4.12491539720393e+00 ,  2.53151900530142e+00 ,  3.85553701789686e+00 ,  3.24011620958211e+00 ,  7.54708692293085e-01 ,  2.67061475873242e+00 ,  3.10968354326322e+00 , -1.03879800011152e-01 ,  3.03632973551881e+00 ,  2.72057541856768e+00 , -1.58286838988123e+00 ,  1.57625221316487e+00 ,  2.17189322730777e+00 ,  5.58819998005006e-01 ,  4.39403821284586e-01 ,  2.48626423532292e+00 ,  5.39064272715199e-01 ,  1.97505140182751e+00 ,  1.00551669003055e+00 ,  1.06263166413761e+00 ,  1.17463368630194e+00 ,  4.45741342092704e-02 ,  1.69179979088251e+00 ,  2.01834260822414e+00 , -1.15679143108512e+00 ,  2.01297912838100e+00 ,  5.39492773006123e-01 ,  6.10807165406729e-01 ,  2.95457758137249e+00 , -6.59861594760723e-01 ,  3.58364539388519e-01 ,  3.17481009330639e+00 ,  1.31940942862955e+00 ,  1.33332040858045e+00 ,  3.83601159257540e+00 ,  8.56383787488820e-01 ,  1.93143861846319e+00 ,  5.04824293038868e+00 ,  2.03271069000520e+00 ,  2.60811693359759e+00 ,  5.62922696256203e+00 , -3.56592830717266e-01 ,  2.91759444609820e+00 ,  4.97984005160742e+00 , -1.16515067761032e+00 ,  3.04261050195828e+00 ,  5.90585393921245e+00 , -4.49207347619985e-01 ,  3.65411235349798e+00 ,  3.84672553975421e+00 , -1.48542977715116e+00 ,  4.55846003971702e+00 ,  3.53212702372989e+00 , -7.36816181838931e-01 ,  5.39458342493432e+00 ,  2.42777660497367e+00 , -2.75427791601535e+00 ,  3.88497035990242e+00 ,  2.92409422976728e+00 , -3.84001536642960e+00 ,  4.44899809009598e+00 ,  2.83584120784881e+00 , -2.59736608126414e+00 ,  2.62297492137127e+00 ,  2.46776435292465e+00 , -3.72092739165117e+00 ,  1.89768935999766e+00 ,  2.04303601045692e+00 , -3.41732711640451e+00 ,  8.42868939225701e-01 ,  9.52188691723741e-01 , -4.29583296165753e+00 ,  1.07274949616062e+00 ,  3.24932158331341e+00 , -5.53820488962033e+00 ,  8.88711557879661e-01 ,  3.33543419387210e+00 , -3.43749430849264e+00 ,  6.56325195426439e-01 ,  4.13819153204507e+00 , -3.77461025071102e+00 ,  6.69354478076759e-02 ,  5.47931021025865e+00 , -2.38795654873457e+00 , -3.54876292088308e-01 ,  6.15910202957390e+00 , -4.47466143517465e+00 ,  9.93363801816784e-01 ,  6.42840016686351e+00 , -5.32565803211370e+00 ,  6.08588468417515e-01 ,  7.19343220275153e+00 , -6.27900028229557e+00 ,  3.56284258559166e+00 ,  6.70694513379705e+00 , -6.91572640939554e+00 ,  4.29516136402317e+00 ,  7.42778842609735e+00 , -6.74175012067999e+00 ,  3.20766691457969e+00 ,  5.52198528500281e+00 , -4.10754620839186e+00 ,  2.29960049445239e+00 ,  6.47927928044027e+00 , -4.87617405262811e+00 ,  3.20862813420942e+00 ,  7.21376710962358e+00 , -4.09384256540903e+00 ,  4.55285072092665e+00 ,  7.28763584806825e+00 ).
+colvars:   Calculating gradients of colvar "fitting".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating gradients of colvar "fitting".
+colvars:   Done calculating colvar "fitting".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value (  9.99665180783326e-01 ,  1.80578221627132e-02 ,  1.28211421276123e-02 , -1.33813191698144e-02 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "main"'s properties.
+colvars:   Colvar "main" has value (  6.99685729581585e+00 , -5.27550773628815e-01 , -6.32755459852362e-01 ,  6.17570248575583e+00 , -1.18554504717775e-01 ,  3.12842467153601e+00 ,  5.21287275499848e+00 ,  3.59491326869358e+00 ,  2.88980876817943e+00 ,  2.67061475873242e+00 ,  3.10968354326322e+00 , -1.03879800011152e-01 ,  1.17463368630194e+00 ,  4.45741342092704e-02 ,  1.69179979088251e+00 ,  8.56383787488820e-01 ,  1.93143861846319e+00 ,  5.04824293038868e+00 , -1.48542977715116e+00 ,  4.55846003971702e+00 ,  3.53212702372989e+00 , -3.72092739165117e+00 ,  1.89768935999766e+00 ,  2.04303601045692e+00 , -3.77461025071102e+00 ,  6.69354478076759e-02 ,  5.47931021025865e+00 , -4.87617405262811e+00 ,  3.20862813420942e+00 ,  7.21376710962358e+00 ).
+colvars:   Done calculating colvar "main"'s properties.
+colvars:   Calculating colvar "fitting"'s properties.
+colvars:   Colvar "fitting" has value (  8.35477480411234e+00 ,  4.46452263478150e-02 , -7.62549920991796e-01 ,  6.99685729581585e+00 , -5.27550773628815e-01 , -6.32755459852362e-01 ,  7.04887809505237e+00 , -2.02855689794704e+00 , -9.86013471634436e-01 ,  6.23335865279305e+00 , -2.89310935566490e-01 ,  6.84038685634360e-01 ,  4.99076223603795e+00 , -1.97665737562761e-01 ,  6.89323641141128e-01 ,  6.89531949305107e+00 , -2.68783075747803e-01 ,  1.84092728736346e+00 ,  6.17570248575583e+00 , -1.18554504717775e-01 ,  3.12842467153601e+00 ,  7.12911451274543e+00 , -3.35615802382476e-01 ,  4.28401738527316e+00 ,  5.28545466263458e+00 ,  1.11221039883597e+00 ,  3.30852459277801e+00 ,  4.10574619865898e+00 ,  1.05187646500509e+00 ,  3.63656924399137e+00 ,  5.87419167605169e+00 ,  2.26576952450680e+00 ,  2.99258842324373e+00 ,  5.21287275499848e+00 ,  3.59491326869358e+00 ,  2.88980876817943e+00 ,  6.33777159996139e+00 ,  4.55382872169931e+00 ,  2.44235667425442e+00 ,  3.90729289001123e+00 ,  3.73995045180771e+00 ,  2.02597536644746e+00 ,  2.86215468569898e+00 ,  4.12491539720393e+00 ,  2.53151900530142e+00 ,  3.85553701789686e+00 ,  3.24011620958211e+00 ,  7.54708692293085e-01 ,  2.67061475873242e+00 ,  3.10968354326322e+00 , -1.03879800011152e-01 ,  3.03632973551881e+00 ,  2.72057541856768e+00 , -1.58286838988123e+00 ,  1.57625221316487e+00 ,  2.17189322730777e+00 ,  5.58819998005006e-01 ,  4.39403821284586e-01 ,  2.48626423532292e+00 ,  5.39064272715199e-01 ,  1.97505140182751e+00 ,  1.00551669003055e+00 ,  1.06263166413761e+00 ,  1.17463368630194e+00 ,  4.45741342092704e-02 ,  1.69179979088251e+00 ,  2.01834260822414e+00 , -1.15679143108512e+00 ,  2.01297912838100e+00 ,  5.39492773006123e-01 ,  6.10807165406729e-01 ,  2.95457758137249e+00 , -6.59861594760723e-01 ,  3.58364539388519e-01 ,  3.17481009330639e+00 ,  1.31940942862955e+00 ,  1.33332040858045e+00 ,  3.83601159257540e+00 ,  8.56383787488820e-01 ,  1.93143861846319e+00 ,  5.04824293038868e+00 ,  2.03271069000520e+00 ,  2.60811693359759e+00 ,  5.62922696256203e+00 , -3.56592830717266e-01 ,  2.91759444609820e+00 ,  4.97984005160742e+00 , -1.16515067761032e+00 ,  3.04261050195828e+00 ,  5.90585393921245e+00 , -4.49207347619985e-01 ,  3.65411235349798e+00 ,  3.84672553975421e+00 , -1.48542977715116e+00 ,  4.55846003971702e+00 ,  3.53212702372989e+00 , -7.36816181838931e-01 ,  5.39458342493432e+00 ,  2.42777660497367e+00 , -2.75427791601535e+00 ,  3.88497035990242e+00 ,  2.92409422976728e+00 , -3.84001536642960e+00 ,  4.44899809009598e+00 ,  2.83584120784881e+00 , -2.59736608126414e+00 ,  2.62297492137127e+00 ,  2.46776435292465e+00 , -3.72092739165117e+00 ,  1.89768935999766e+00 ,  2.04303601045692e+00 , -3.41732711640451e+00 ,  8.42868939225701e-01 ,  9.52188691723741e-01 , -4.29583296165753e+00 ,  1.07274949616062e+00 ,  3.24932158331341e+00 , -5.53820488962033e+00 ,  8.88711557879661e-01 ,  3.33543419387210e+00 , -3.43749430849264e+00 ,  6.56325195426439e-01 ,  4.13819153204507e+00 , -3.77461025071102e+00 ,  6.69354478076759e-02 ,  5.47931021025865e+00 , -2.38795654873457e+00 , -3.54876292088308e-01 ,  6.15910202957390e+00 , -4.47466143517465e+00 ,  9.93363801816784e-01 ,  6.42840016686351e+00 , -5.32565803211370e+00 ,  6.08588468417515e-01 ,  7.19343220275153e+00 , -6.27900028229557e+00 ,  3.56284258559166e+00 ,  6.70694513379705e+00 , -6.91572640939554e+00 ,  4.29516136402317e+00 ,  7.42778842609735e+00 , -6.74175012067999e+00 ,  3.20766691457969e+00 ,  5.52198528500281e+00 , -4.10754620839186e+00 ,  2.29960049445239e+00 ,  6.47927928044027e+00 , -4.87617405262811e+00 ,  3.20862813420942e+00 ,  7.21376710962358e+00 , -4.09384256540903e+00 ,  4.55285072092665e+00 ,  7.28763584806825e+00 ).
+colvars:   Done calculating colvar "fitting"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( -0.287427 , 17.069 , 17.2369 , 18.0771 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( -0.287427 , 17.069 , 17.2369 , 18.0771 ) to colvar "one".
+colvars: Adding total bias energy: 11.4416
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "main".
+colvars:   Done updating colvar "main".
+colvars:   Updating colvar "fitting".
+colvars:   Done updating colvar "fitting".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( -0.287427 , 17.069 , 17.2369 , 18.0771 )
+colvars:   Applying force on main group :
+colvars:   ( -0.0913866 , 0.385492 , -0.474976 )
+colvars:   ( 0.014921 , 0.0416532 , -0.305966 )
+colvars:   ( -0.0456814 , 0.102428 , 0.0935609 )
+colvars:   ( -0.116179 , 0.305789 , 0.0718814 )
+colvars:   ( -0.0220975 , 0.120706 , -0.21566 )
+colvars:   ( 0.0838138 , -0.222667 , -0.0442867 )
+colvars:   ( 0.0082356 , -0.107768 , 0.310577 )
+colvars:   ( -0.0492129 , 0.0793055 , 0.214612 )
+colvars:   ( 0.0805409 , -0.232078 , 0.0238308 )
+colvars:   ( 0.137046 , -0.472861 , 0.326426 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.0244216 , -0.0993121 , 0.0949577 )
+colvars:   ( 0.019885 , -0.0820416 , 0.0821746 )
+colvars:   ( 0.0265269 , -0.0971712 , 0.0590181 )
+colvars:   ( 0.012336 , -0.0559617 , 0.0718637 )
+colvars:   ( 0.0124777 , -0.0537124 , 0.0607652 )
+colvars:   ( 0.00553171 , -0.0354842 , 0.0750622 )
+colvars:   ( -0.00255336 , -0.00874962 , 0.0689566 )
+colvars:   ( -0.00862291 , 0.00871572 , 0.0751117 )
+colvars:   ( -0.00207536 , -0.00326128 , 0.0401727 )
+colvars:   ( -0.0057646 , 0.00929127 , 0.0359293 )
+colvars:   ( 0.0027665 , -0.013389 , 0.019575 )
+colvars:   ( 0.00415194 , -0.0108845 , -0.00859243 )
+colvars:   ( 0.0091632 , -0.0222218 , -0.0263847 )
+colvars:   ( 0.00877678 , -0.0238201 , -0.0148187 )
+colvars:   ( 0.00667509 , -0.0135376 , -0.0301471 )
+colvars:   ( 0.0150783 , -0.0465717 , -0.00216564 )
+colvars:   ( 0.0197494 , -0.0604714 , -0.00501288 )
+colvars:   ( 0.0276537 , -0.0880665 , 0.00696858 )
+colvars:   ( 0.0142862 , -0.0467058 , 0.00858817 )
+colvars:   ( 0.0142359 , -0.0437653 , -0.00288777 )
+colvars:   ( 0.00928567 , -0.0370668 , 0.0332433 )
+colvars:   ( 0.00310055 , -0.0212694 , 0.047764 )
+colvars:   ( -0.000902878 , -0.0155915 , 0.0759105 )
+colvars:   ( -0.00381329 , 0.00397944 , 0.0327006 )
+colvars:   ( -0.00589151 , 0.0110771 , 0.0302009 )
+colvars:   ( -0.00731449 , 0.0176566 , 0.0213989 )
+colvars:   ( -0.0132926 , 0.040498 , 0.00421064 )
+colvars:   ( -0.016266 , 0.0516279 , -0.00338525 )
+colvars:   ( -0.00974488 , 0.0356317 , -0.0214131 )
+colvars:   ( -0.0137837 , 0.0498687 , -0.0280998 )
+colvars:   ( -0.00196218 , 0.0148797 , -0.0360793 )
+colvars:   ( 0.00239432 , 0.00703553 , -0.0598414 )
+colvars:   ( 0.010648 , -0.015594 , -0.0728319 )
+colvars:   ( 0.00439013 , -0.000591528 , -0.0540975 )
+colvars:   ( 0.00337074 , 0.00630394 , -0.0693994 )
+colvars:   ( 0.00712318 , -0.0146294 , -0.031416 )
+colvars:   ( 0.0085739 , -0.0213428 , -0.0224197 )
+colvars:   ( 0.0130507 , -0.0410889 , 0.00134016 )
+colvars:   ( 0.000473458 , 0.00192279 , -0.0140248 )
+colvars:   ( 0.000393067 , 0.0035953 , -0.0198852 )
+colvars:   ( -0.0065746 , 0.0205825 , -0.000192625 )
+colvars:   ( -0.0147888 , 0.0443022 , 0.00779432 )
+colvars:   ( -0.0206574 , 0.0575347 , 0.0288139 )
+colvars:   ( -0.0190216 , 0.0632269 , -0.0157209 )
+colvars:   ( -0.022741 , 0.0751714 , -0.0170686 )
+colvars:   ( -0.0168469 , 0.0725626 , -0.0822178 )
+colvars:   ( -0.0199303 , 0.0867323 , -0.10093 )
+colvars:   ( -0.00857744 , 0.0468056 , -0.0825167 )
+colvars:   ( -0.0186405 , 0.0666579 , -0.0347739 )
+colvars:   ( -0.0223557 , 0.08392 , -0.0581005 )
+colvars:   ( -0.0243975 , 0.0927223 , -0.0680975 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 10.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
+colvars: Saving collective variables state to "test.tmp.colvars.state".
+colvars: Using colvarproxy_namd::output_stream()
+colvars:   Writing formatted state for bias "harmonic1"
+colvars: colvarmodule::end_of_step(), step = 10.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "main".
+colvars:   End of step for colvar "fitting".
+colvars: ----------------------------------------------------------------------
+colvars: Step 10, atoms_new_colvar_forces = { ( -7.15016607715429e-02 ,  3.03450248290296e-01 , -3.92801115143173e-01 ), (  1.23676636514961e-02 ,  3.29036024770241e-02 , -2.37009333522469e-01 ), ( -4.15294698469745e-02 ,  9.15434694739861e-02 ,  8.49684851875917e-02 ), ( -9.64292968119024e-02 ,  2.45317517705941e-01 ,  6.68684776651641e-02 ), ( -1.89969183888788e-02 ,  9.94364123729833e-02 , -1.67895921441165e-01 ), (  7.05212056674244e-02 , -1.82169054972534e-01 , -4.00760890945773e-02 ), (  1.06299188456399e-02 , -1.00732179998986e-01 ,  2.50735712205887e-01 ), ( -4.06390391411500e-02 ,  5.79627727319513e-02 ,  1.92192742745201e-01 ), (  6.57521305972952e-02 , -1.87775429438928e-01 ,  3.16250898809561e-02 ), (  1.14690118965508e-01 , -3.88940933598096e-01 ,  2.68325226130177e-01 ), (  2.44215543618544e-02 , -9.93121128890011e-02 ,  9.49576777085680e-02 ), (  2.65268959319662e-02 , -9.71711911284568e-02 ,  5.90180610098199e-02 ), (  1.23360273326501e-02 , -5.59616922094030e-02 ,  7.18637286173737e-02 ), (  1.24777272206467e-02 , -5.37123954054054e-02 ,  6.07651560900780e-02 ), (  5.53170505664087e-03 , -3.54841808979951e-02 ,  7.50622055553943e-02 ), ( -8.62291255185738e-03 ,  8.71572042334938e-03 ,  7.51117297407181e-02 ), ( -2.07535676767600e-03 , -3.26128095343407e-03 ,  4.01726641337359e-02 ), ( -5.76460113859216e-03 ,  9.29126628119513e-03 ,  3.59293100500467e-02 ), (  2.76649955079081e-03 , -1.33889700503236e-02 ,  1.95750408014193e-02 ), (  9.16320150588288e-03 , -2.22217657715011e-02 , -2.63847478136887e-02 ), (  8.77677580102877e-03 , -2.38200554097055e-02 , -1.48186594740397e-02 ), (  6.67509070954949e-03 , -1.35376306408063e-02 , -3.01470585284635e-02 ), (  1.50782845708932e-02 , -4.65717205649902e-02 , -2.16564122789622e-03 ), (  2.76537239190706e-02 , -8.80665291346260e-02 ,  6.96858447717808e-03 ), (  1.42861554171493e-02 , -4.67057844220242e-02 ,  8.58817479450385e-03 ), (  1.42358707997841e-02 , -4.37652957110214e-02 , -2.88776698081043e-03 ), (  9.28567383034640e-03 , -3.70667515371096e-02 ,  3.32432904895662e-02 ), ( -9.02878066972215e-04 , -1.55915280171617e-02 ,  7.59105106601410e-02 ), ( -3.81328853416053e-03 ,  3.97944496036693e-03 ,  3.27006272124911e-02 ), ( -5.89151124666768e-03 ,  1.10770632059042e-02 ,  3.02008998913624e-02 ), ( -7.31448604032661e-03 ,  1.76565883927560e-02 ,  2.13989346487279e-02 ), ( -1.62660173524484e-02 ,  5.16279375578137e-02 , -3.38524703866288e-03 ), ( -9.74488071294648e-03 ,  3.56317430010617e-02 , -2.14131237375987e-02 ), ( -1.37836669147457e-02 ,  4.98686933275604e-02 , -2.80997837478720e-02 ), ( -1.96218459227142e-03 ,  1.48797039895180e-02 , -3.60792790294987e-02 ), (  1.06479972601358e-02 , -1.55940292832885e-02 , -7.28318919398761e-02 ), (  4.39013310678057e-03 , -5.91527552862377e-04 , -5.40974975810518e-02 ), (  3.37074168129652e-03 ,  6.30393571727346e-03 , -6.93994276341061e-02 ), (  7.12317534535211e-03 , -1.46294393396425e-02 , -3.14160328614953e-02 ), (  1.30507102522968e-02 , -4.10889103847666e-02 ,  1.34016377943251e-03 ), (  4.73458451596487e-04 ,  1.92279396386438e-03 , -1.40248176248883e-02 ), (  3.93066712348846e-04 ,  3.59530102454659e-03 , -1.98852042495396e-02 ), ( -6.57460039163597e-03 ,  2.05824681853940e-02 , -1.92624994433700e-04 ), ( -2.06574072402663e-02 ,  5.75347116778676e-02 ,  2.88139007127607e-02 ), ( -1.90216018460062e-02 ,  6.32269308398371e-02 , -1.57208546495785e-02 ), ( -2.27410084662747e-02 ,  7.51713819207301e-02 , -1.70686233836183e-02 ), ( -1.68468604051727e-02 ,  7.25625867508809e-02 , -8.22177879392403e-02 ), ( -1.99303402800334e-02 ,  8.67323329271237e-02 , -1.00929847872743e-01 ), ( -8.57744112834064e-03 ,  4.68055646721169e-02 , -8.25166553580956e-02 ), ( -1.86405497075895e-02 ,  6.66579250535560e-02 , -3.47739046838852e-02 ), ( -2.43975282009917e-02 ,  9.27222723871716e-02 , -6.80974566358273e-02 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 10, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 10, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: getnumatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: Executing script function "cv_getnumatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: getnumactiveatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: Executing script function "cv_getnumactiveatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: getnumactiveatomgroups
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: Executing script function "cv_getnumactiveatomgroups"
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 11
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 11, atoms_ids[size = 51] = { 3, 13, 23, 33, 43, 53, 63, 73, 83, 98, 0, 5, 9, 10, 11, 15, 19, 20, 21, 25, 29, 30, 31, 35, 39, 40, 41, 45, 49, 50, 51, 55, 59, 60, 61, 65, 69, 70, 71, 75, 79, 80, 81, 85, 89, 90, 91, 92, 93, 96, 100 }
+colvars: Step 11, atoms_refcount[size = 51] = { 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2 }
+colvars: Step 11, atoms_masses[size = 51] = { 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011 }
+colvars: Step 11, atoms_charges[size = 51] = { -0.1, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, -0.62, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, -0.27 }
+colvars: Step 11, atoms_positions[size = 51] = { (  6.99744235445820e+00 , -5.32307908543297e-01 , -6.28633923643096e-01 ), (  6.17600411795125e+00 , -1.19867052913378e-01 ,  3.14269768468219e+00 ), (  5.21460592048269e+00 ,  3.59415565644891e+00 ,  2.89286602621248e+00 ), (  2.66808098041192e+00 ,  3.09530303290627e+00 , -1.05733909298262e-01 ), (  1.17818450296468e+00 ,  5.48214125119605e-02 ,  1.69197658179989e+00 ), (  8.58811474311505e-01 ,  1.93737695671854e+00 ,  5.04347487531459e+00 ), ( -1.48857584621877e+00 ,  4.55485406914166e+00 ,  3.52746461826982e+00 ), ( -3.72505157732567e+00 ,  1.88848863910969e+00 ,  2.03642694676304e+00 ), ( -3.76978320280503e+00 ,  5.90040335534210e-02 ,  5.47530212205500e+00 ), ( -4.86711787558259e+00 ,  3.20310981073614e+00 ,  7.21446286923602e+00 ), (  8.34834848366664e+00 ,  4.46188008242361e-02 , -7.63043787616505e-01 ), (  7.05062445826066e+00 , -2.03060871750107e+00 , -9.79816521182622e-01 ), (  6.22262264173815e+00 , -2.97310116726025e-01 ,  6.87496438430098e-01 ), (  4.99064261229795e+00 , -1.94699744063865e-01 ,  6.94162954988490e-01 ), (  6.89338315086737e+00 , -2.68232750014463e-01 ,  1.84708936551995e+00 ), (  7.11940530720541e+00 , -3.39036437515264e-01 ,  4.28218450827047e+00 ), (  5.28193814298392e+00 ,  1.11179409809971e+00 ,  3.31254927079100e+00 ), (  4.11093487287345e+00 ,  1.04866349648595e+00 ,  3.63989245737134e+00 ), (  5.87230129061570e+00 ,  2.25894924945293e+00 ,  2.99495017962971e+00 ), (  6.33647025826830e+00 ,  4.54427314311706e+00 ,  2.43736196557291e+00 ), (  3.90884671168934e+00 ,  3.74046861793149e+00 ,  2.02822681634682e+00 ), (  2.85177317416038e+00 ,  4.12831773551428e+00 ,  2.52753566768619e+00 ), (  3.86460490867190e+00 ,  3.24012243605601e+00 ,  7.50273725118491e-01 ), (  3.03438824028088e+00 ,  2.72131377276621e+00 , -1.57522506108074e+00 ), (  1.57234000702318e+00 ,  2.17870417742848e+00 ,  5.48034391349972e-01 ), (  4.36968480777708e-01 ,  2.49482675576059e+00 ,  5.36179486047533e-01 ), (  1.97940835714024e+00 ,  1.00331926227253e+00 ,  1.06662623240972e+00 ), (  2.01999063139476e+00 , -1.15076833955646e+00 ,  2.01097350351278e+00 ), (  5.43434949940235e-01 ,  6.10645067589934e-01 ,  2.94626177836360e+00 ), ( -6.55505207604621e-01 ,  3.56005212412589e-01 ,  3.17331094595996e+00 ), (  1.32231132461098e+00 ,  1.33665481260799e+00 ,  3.83589978604366e+00 ), (  2.03047994347406e+00 ,  2.61333374621237e+00 ,  5.63196608685044e+00 ), ( -3.54259151433208e-01 ,  2.91724334977185e+00 ,  4.97806851365945e+00 ), ( -1.16294733493550e+00 ,  3.04553538328627e+00 ,  5.90536605535984e+00 ), ( -4.56879664376415e-01 ,  3.64259117777091e+00 ,  3.84588280091643e+00 ), ( -7.32047213986828e-01 ,  5.39664038234788e+00 ,  2.43234423311210e+00 ), ( -2.76041675699967e+00 ,  3.88197765890975e+00 ,  2.92193340809934e+00 ), ( -3.83652422169110e+00 ,  4.45493227727480e+00 ,  2.83278384730017e+00 ), ( -2.59989367222107e+00 ,  2.62960747293448e+00 ,  2.46198290704097e+00 ), ( -3.41699835571450e+00 ,  8.50596758336586e-01 ,  9.43380129855806e-01 ), ( -4.29744061047398e+00 ,  1.06930888022537e+00 ,  3.25044735157309e+00 ), ( -5.53578705028646e+00 ,  8.81914030084522e-01 ,  3.33376580674255e+00 ), ( -3.42979771138309e+00 ,  6.60887381218130e-01 ,  4.14026480929848e+00 ), ( -2.38523274426801e+00 , -3.45124047741375e-01 ,  6.16281301316000e+00 ), ( -4.47481664158478e+00 ,  9.94936038658081e-01 ,  6.43172980700564e+00 ), ( -5.32770555986823e+00 ,  6.09071280786047e-01 ,  7.19608836904477e+00 ), ( -6.27146467185910e+00 ,  3.56585656890232e+00 ,  6.70806714680862e+00 ), ( -6.91883719799925e+00 ,  4.29507940659948e+00 ,  7.43188260163705e+00 ), ( -6.74301068526221e+00 ,  3.20681331943173e+00 ,  5.52317951299923e+00 ), ( -4.11256626281446e+00 ,  2.29573272170620e+00 ,  6.47562070931801e+00 ), ( -4.09669648835136e+00 ,  4.56244730379719e+00 ,  7.29096166806618e+00 ) }
+colvars: Step 11, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 11, atom_groups_ids[size = 0] = 
+colvars: Step 11, atom_groups_refcount[size = 0] = 
+colvars: Step 11, atom_groups_masses[size = 0] = 
+colvars: Step 11, atom_groups_charges[size = 0] = 
+colvars: Step 11, atom_groups_coms[size = 0] = 
+colvars: Step 11, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 11, volmaps_ids[size = 0] = 
+colvars: Step 11, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 11
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   [1/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = main, cvc = 0
+colvars:   Calculating colvar "main", components 0 through 1.
+colvars:   [2/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = fitting, cvc = 0
+colvars:   Calculating colvar "fitting", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:     Colvar component no. 1 within colvar "one" has value (  9.99681277561034e-01 ,  1.75948472438382e-02 ,  1.25943706821570e-02 , -1.30056323000774e-02 ).
+colvars:   Calculating colvar components.
+colvars:   Calculating gradients of colvar "one".
+colvars:     Calculating fit gradients.
+colvars:     Colvar component no. 1 within colvar "main" has value (  6.99744235445820e+00 , -5.32307908543297e-01 , -6.28633923643096e-01 ,  6.17600411795125e+00 , -1.19867052913378e-01 ,  3.14269768468219e+00 ,  5.21460592048269e+00 ,  3.59415565644891e+00 ,  2.89286602621248e+00 ,  2.66808098041192e+00 ,  3.09530303290627e+00 , -1.05733909298262e-01 ,  1.17818450296468e+00 ,  5.48214125119605e-02 ,  1.69197658179989e+00 ,  8.58811474311505e-01 ,  1.93737695671854e+00 ,  5.04347487531459e+00 , -1.48857584621877e+00 ,  4.55485406914166e+00 ,  3.52746461826982e+00 , -3.72505157732567e+00 ,  1.88848863910969e+00 ,  2.03642694676304e+00 , -3.76978320280503e+00 ,  5.90040335534210e-02 ,  5.47530212205500e+00 , -4.86711787558259e+00 ,  3.20310981073614e+00 ,  7.21446286923602e+00 ).
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:   Calculating gradients of colvar "main".
+colvars:     Done calculating gradients of colvar "main".
+colvars:   Done calculating colvar "main".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Colvar component no. 1 within colvar "fitting" has value (  8.34834848366664e+00 ,  4.46188008242361e-02 , -7.63043787616505e-01 ,  6.99744235445820e+00 , -5.32307908543297e-01 , -6.28633923643096e-01 ,  7.05062445826066e+00 , -2.03060871750107e+00 , -9.79816521182622e-01 ,  6.22262264173815e+00 , -2.97310116726025e-01 ,  6.87496438430098e-01 ,  4.99064261229795e+00 , -1.94699744063865e-01 ,  6.94162954988490e-01 ,  6.89338315086737e+00 , -2.68232750014463e-01 ,  1.84708936551995e+00 ,  6.17600411795125e+00 , -1.19867052913378e-01 ,  3.14269768468219e+00 ,  7.11940530720541e+00 , -3.39036437515264e-01 ,  4.28218450827047e+00 ,  5.28193814298392e+00 ,  1.11179409809971e+00 ,  3.31254927079100e+00 ,  4.11093487287345e+00 ,  1.04866349648595e+00 ,  3.63989245737134e+00 ,  5.87230129061570e+00 ,  2.25894924945293e+00 ,  2.99495017962971e+00 ,  5.21460592048269e+00 ,  3.59415565644891e+00 ,  2.89286602621248e+00 ,  6.33647025826830e+00 ,  4.54427314311706e+00 ,  2.43736196557291e+00 ,  3.90884671168934e+00 ,  3.74046861793149e+00 ,  2.02822681634682e+00 ,  2.85177317416038e+00 ,  4.12831773551428e+00 ,  2.52753566768619e+00 ,  3.86460490867190e+00 ,  3.24012243605601e+00 ,  7.50273725118491e-01 ,  2.66808098041192e+00 ,  3.09530303290627e+00 , -1.05733909298262e-01 ,  3.03438824028088e+00 ,  2.72131377276621e+00 , -1.57522506108074e+00 ,  1.57234000702318e+00 ,  2.17870417742848e+00 ,  5.48034391349972e-01 ,  4.36968480777708e-01 ,  2.49482675576059e+00 ,  5.36179486047533e-01 ,  1.97940835714024e+00 ,  1.00331926227253e+00 ,  1.06662623240972e+00 ,  1.17818450296468e+00 ,  5.48214125119605e-02 ,  1.69197658179989e+00 ,  2.01999063139476e+00 , -1.15076833955646e+00 ,  2.01097350351278e+00 ,  5.43434949940235e-01 ,  6.10645067589934e-01 ,  2.94626177836360e+00 , -6.55505207604621e-01 ,  3.56005212412589e-01 ,  3.17331094595996e+00 ,  1.32231132461098e+00 ,  1.33665481260799e+00 ,  3.83589978604366e+00 ,  8.58811474311505e-01 ,  1.93737695671854e+00 ,  5.04347487531459e+00 ,  2.03047994347406e+00 ,  2.61333374621237e+00 ,  5.63196608685044e+00 , -3.54259151433208e-01 ,  2.91724334977185e+00 ,  4.97806851365945e+00 , -1.16294733493550e+00 ,  3.04553538328627e+00 ,  5.90536605535984e+00 , -4.56879664376415e-01 ,  3.64259117777091e+00 ,  3.84588280091643e+00 , -1.48857584621877e+00 ,  4.55485406914166e+00 ,  3.52746461826982e+00 , -7.32047213986828e-01 ,  5.39664038234788e+00 ,  2.43234423311210e+00 , -2.76041675699967e+00 ,  3.88197765890975e+00 ,  2.92193340809934e+00 , -3.83652422169110e+00 ,  4.45493227727480e+00 ,  2.83278384730017e+00 , -2.59989367222107e+00 ,  2.62960747293448e+00 ,  2.46198290704097e+00 , -3.72505157732567e+00 ,  1.88848863910969e+00 ,  2.03642694676304e+00 , -3.41699835571450e+00 ,  8.50596758336586e-01 ,  9.43380129855806e-01 , -4.29744061047398e+00 ,  1.06930888022537e+00 ,  3.25044735157309e+00 , -5.53578705028646e+00 ,  8.81914030084522e-01 ,  3.33376580674255e+00 , -3.42979771138309e+00 ,  6.60887381218130e-01 ,  4.14026480929848e+00 , -3.76978320280503e+00 ,  5.90040335534210e-02 ,  5.47530212205500e+00 , -2.38523274426801e+00 , -3.45124047741375e-01 ,  6.16281301316000e+00 , -4.47481664158478e+00 ,  9.94936038658081e-01 ,  6.43172980700564e+00 , -5.32770555986823e+00 ,  6.09071280786047e-01 ,  7.19608836904477e+00 , -6.27146467185910e+00 ,  3.56585656890232e+00 ,  6.70806714680862e+00 , -6.91883719799925e+00 ,  4.29507940659948e+00 ,  7.43188260163705e+00 , -6.74301068526221e+00 ,  3.20681331943173e+00 ,  5.52317951299923e+00 , -4.11256626281446e+00 ,  2.29573272170620e+00 ,  6.47562070931801e+00 , -4.86711787558259e+00 ,  3.20310981073614e+00 ,  7.21446286923602e+00 , -4.09669648835136e+00 ,  4.56244730379719e+00 ,  7.29096166806618e+00 ).
+colvars:   Calculating gradients of colvar "fitting".
+colvars:     Done calculating gradients of colvar "fitting".
+colvars:   Done calculating colvar "fitting".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value (  9.99681277561034e-01 ,  1.75948472438382e-02 ,  1.25943706821570e-02 , -1.30056323000774e-02 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "main"'s properties.
+colvars:   Colvar "main" has value (  6.99744235445820e+00 , -5.32307908543297e-01 , -6.28633923643096e-01 ,  6.17600411795125e+00 , -1.19867052913378e-01 ,  3.14269768468219e+00 ,  5.21460592048269e+00 ,  3.59415565644891e+00 ,  2.89286602621248e+00 ,  2.66808098041192e+00 ,  3.09530303290627e+00 , -1.05733909298262e-01 ,  1.17818450296468e+00 ,  5.48214125119605e-02 ,  1.69197658179989e+00 ,  8.58811474311505e-01 ,  1.93737695671854e+00 ,  5.04347487531459e+00 , -1.48857584621877e+00 ,  4.55485406914166e+00 ,  3.52746461826982e+00 , -3.72505157732567e+00 ,  1.88848863910969e+00 ,  2.03642694676304e+00 , -3.76978320280503e+00 ,  5.90040335534210e-02 ,  5.47530212205500e+00 , -4.86711787558259e+00 ,  3.20310981073614e+00 ,  7.21446286923602e+00 ).
+colvars:   Done calculating colvar "main"'s properties.
+colvars:   Calculating colvar "fitting"'s properties.
+colvars:   Colvar "fitting" has value (  8.34834848366664e+00 ,  4.46188008242361e-02 , -7.63043787616505e-01 ,  6.99744235445820e+00 , -5.32307908543297e-01 , -6.28633923643096e-01 ,  7.05062445826066e+00 , -2.03060871750107e+00 , -9.79816521182622e-01 ,  6.22262264173815e+00 , -2.97310116726025e-01 ,  6.87496438430098e-01 ,  4.99064261229795e+00 , -1.94699744063865e-01 ,  6.94162954988490e-01 ,  6.89338315086737e+00 , -2.68232750014463e-01 ,  1.84708936551995e+00 ,  6.17600411795125e+00 , -1.19867052913378e-01 ,  3.14269768468219e+00 ,  7.11940530720541e+00 , -3.39036437515264e-01 ,  4.28218450827047e+00 ,  5.28193814298392e+00 ,  1.11179409809971e+00 ,  3.31254927079100e+00 ,  4.11093487287345e+00 ,  1.04866349648595e+00 ,  3.63989245737134e+00 ,  5.87230129061570e+00 ,  2.25894924945293e+00 ,  2.99495017962971e+00 ,  5.21460592048269e+00 ,  3.59415565644891e+00 ,  2.89286602621248e+00 ,  6.33647025826830e+00 ,  4.54427314311706e+00 ,  2.43736196557291e+00 ,  3.90884671168934e+00 ,  3.74046861793149e+00 ,  2.02822681634682e+00 ,  2.85177317416038e+00 ,  4.12831773551428e+00 ,  2.52753566768619e+00 ,  3.86460490867190e+00 ,  3.24012243605601e+00 ,  7.50273725118491e-01 ,  2.66808098041192e+00 ,  3.09530303290627e+00 , -1.05733909298262e-01 ,  3.03438824028088e+00 ,  2.72131377276621e+00 , -1.57522506108074e+00 ,  1.57234000702318e+00 ,  2.17870417742848e+00 ,  5.48034391349972e-01 ,  4.36968480777708e-01 ,  2.49482675576059e+00 ,  5.36179486047533e-01 ,  1.97940835714024e+00 ,  1.00331926227253e+00 ,  1.06662623240972e+00 ,  1.17818450296468e+00 ,  5.48214125119605e-02 ,  1.69197658179989e+00 ,  2.01999063139476e+00 , -1.15076833955646e+00 ,  2.01097350351278e+00 ,  5.43434949940235e-01 ,  6.10645067589934e-01 ,  2.94626177836360e+00 , -6.55505207604621e-01 ,  3.56005212412589e-01 ,  3.17331094595996e+00 ,  1.32231132461098e+00 ,  1.33665481260799e+00 ,  3.83589978604366e+00 ,  8.58811474311505e-01 ,  1.93737695671854e+00 ,  5.04347487531459e+00 ,  2.03047994347406e+00 ,  2.61333374621237e+00 ,  5.63196608685044e+00 , -3.54259151433208e-01 ,  2.91724334977185e+00 ,  4.97806851365945e+00 , -1.16294733493550e+00 ,  3.04553538328627e+00 ,  5.90536605535984e+00 , -4.56879664376415e-01 ,  3.64259117777091e+00 ,  3.84588280091643e+00 , -1.48857584621877e+00 ,  4.55485406914166e+00 ,  3.52746461826982e+00 , -7.32047213986828e-01 ,  5.39664038234788e+00 ,  2.43234423311210e+00 , -2.76041675699967e+00 ,  3.88197765890975e+00 ,  2.92193340809934e+00 , -3.83652422169110e+00 ,  4.45493227727480e+00 ,  2.83278384730017e+00 , -2.59989367222107e+00 ,  2.62960747293448e+00 ,  2.46198290704097e+00 , -3.72505157732567e+00 ,  1.88848863910969e+00 ,  2.03642694676304e+00 , -3.41699835571450e+00 ,  8.50596758336586e-01 ,  9.43380129855806e-01 , -4.29744061047398e+00 ,  1.06930888022537e+00 ,  3.25044735157309e+00 , -5.53578705028646e+00 ,  8.81914030084522e-01 ,  3.33376580674255e+00 , -3.42979771138309e+00 ,  6.60887381218130e-01 ,  4.14026480929848e+00 , -3.76978320280503e+00 ,  5.90040335534210e-02 ,  5.47530212205500e+00 , -2.38523274426801e+00 , -3.45124047741375e-01 ,  6.16281301316000e+00 , -4.47481664158478e+00 ,  9.94936038658081e-01 ,  6.43172980700564e+00 , -5.32770555986823e+00 ,  6.09071280786047e-01 ,  7.19608836904477e+00 , -6.27146467185910e+00 ,  3.56585656890232e+00 ,  6.70806714680862e+00 , -6.91883719799925e+00 ,  4.29507940659948e+00 ,  7.43188260163705e+00 , -6.74301068526221e+00 ,  3.20681331943173e+00 ,  5.52317951299923e+00 , -4.11256626281446e+00 ,  2.29573272170620e+00 ,  6.47562070931801e+00 , -4.86711787558259e+00 ,  3.20310981073614e+00 ,  7.21446286923602e+00 , -4.09669648835136e+00 ,  4.56244730379719e+00 ,  7.29096166806618e+00 ).
+colvars:   Done calculating colvar "fitting"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( -0.282926 , 17.0847 , 17.245 , 18.0657 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( -0.282926 , 17.0847 , 17.245 , 18.0657 ) to colvar "one".
+colvars: Adding total bias energy: 11.4466
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "main".
+colvars:   Done updating colvar "main".
+colvars:   Updating colvar "fitting".
+colvars:   Done updating colvar "fitting".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( -0.282926 , 17.0847 , 17.245 , 18.0657 )
+colvars:   Applying force on main group :
+colvars:   ( -0.0914946 , 0.385422 , -0.4759 )
+colvars:   ( 0.0149517 , 0.0410846 , -0.30613 )
+colvars:   ( -0.0456789 , 0.102505 , 0.0941065 )
+colvars:   ( -0.116289 , 0.306436 , 0.0718024 )
+colvars:   ( -0.0221489 , 0.120702 , -0.216278 )
+colvars:   ( 0.083902 , -0.223173 , -0.0441278 )
+colvars:   ( 0.00826781 , -0.107538 , 0.311223 )
+colvars:   ( -0.0492868 , 0.0799779 , 0.214504 )
+colvars:   ( 0.0805848 , -0.232241 , 0.023618 )
+colvars:   ( 0.137192 , -0.473174 , 0.327181 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.0244644 , -0.0993009 , 0.0950635 )
+colvars:   ( 0.0199155 , -0.0820124 , 0.0822687 )
+colvars:   ( 0.0265507 , -0.0971549 , 0.0591007 )
+colvars:   ( 0.0123585 , -0.055924 , 0.0719419 )
+colvars:   ( 0.0124997 , -0.0536893 , 0.0608321 )
+colvars:   ( 0.00554745 , -0.0354222 , 0.075139 )
+colvars:   ( -0.00254491 , -0.00867533 , 0.0690209 )
+colvars:   ( -0.00862088 , 0.00881758 , 0.0751785 )
+colvars:   ( -0.00207649 , -0.00320005 , 0.0402132 )
+colvars:   ( -0.00576656 , 0.00934859 , 0.0359609 )
+colvars:   ( 0.00275811 , -0.0133356 , 0.0196048 )
+colvars:   ( 0.00413455 , -0.010845 , -0.00858494 )
+colvars:   ( 0.00913831 , -0.0221854 , -0.0263847 )
+colvars:   ( 0.00876515 , -0.0238064 , -0.0148153 )
+colvars:   ( 0.00665857 , -0.0135317 , -0.0301596 )
+colvars:   ( 0.0150775 , -0.0465717 , -0.0021474 )
+colvars:   ( 0.0197555 , -0.0604955 , -0.0049958 )
+colvars:   ( 0.0276701 , -0.0881034 , 0.00700234 )
+colvars:   ( 0.0142979 , -0.0467273 , 0.00860881 )
+colvars:   ( 0.0142468 , -0.043801 , -0.00287882 )
+colvars:   ( 0.00930289 , -0.0370693 , 0.0332799 )
+colvars:   ( 0.00312243 , -0.0212653 , 0.0478048 )
+colvars:   ( -0.000874617 , -0.0155659 , 0.0759717 )
+colvars:   ( -0.0038015 , 0.00399139 , 0.0327227 )
+colvars:   ( -0.0058781 , 0.0110805 , 0.0302165 )
+colvars:   ( -0.00731359 , 0.0176844 , 0.0214113 )
+colvars:   ( -0.0133025 , 0.0405329 , 0.00420375 )
+colvars:   ( -0.0162863 , 0.0516824 , -0.00339755 )
+colvars:   ( -0.00975974 , 0.0356443 , -0.0214393 )
+colvars:   ( -0.0138009 , 0.0498786 , -0.0281369 )
+colvars:   ( -0.00197831 , 0.0148754 , -0.0361098 )
+colvars:   ( 0.00237443 , 0.00700837 , -0.0598889 )
+colvars:   ( 0.0106263 , -0.0156342 , -0.0728811 )
+colvars:   ( 0.00437932 , -0.000637252 , -0.0541421 )
+colvars:   ( 0.00335619 , 0.00624717 , -0.0694592 )
+colvars:   ( 0.00712462 , -0.0146786 , -0.0314407 )
+colvars:   ( 0.00858493 , -0.0214074 , -0.022439 )
+colvars:   ( 0.0130744 , -0.0411567 , 0.00134385 )
+colvars:   ( 0.000484816 , 0.00186885 , -0.0140463 )
+colvars:   ( 0.000406263 , 0.00352743 , -0.0199141 )
+colvars:   ( -0.00656514 , 0.0205537 , -0.000207596 )
+colvars:   ( -0.0147799 , 0.0442863 , 0.00777727 )
+colvars:   ( -0.0206476 , 0.0575459 , 0.0288107 )
+colvars:   ( -0.0190245 , 0.0632116 , -0.015761 )
+colvars:   ( -0.0227434 , 0.0751525 , -0.0171154 )
+colvars:   ( -0.0168752 , 0.0725269 , -0.0823093 )
+colvars:   ( -0.0199671 , 0.0866947 , -0.10104 )
+colvars:   ( -0.00859884 , 0.0467494 , -0.0826018 )
+colvars:   ( -0.0186544 , 0.0666476 , -0.0348268 )
+colvars:   ( -0.0223812 , 0.0839105 , -0.0581756 )
+colvars:   ( -0.0244337 , 0.0927298 , -0.068179 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 11.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: colvarmodule::end_of_step(), step = 11.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "main".
+colvars:   End of step for colvar "fitting".
+colvars: ----------------------------------------------------------------------
+colvars: Step 11, atoms_new_colvar_forces = { ( -7.15791435066877e-02 ,  3.03409844462010e-01 , -3.93631147743522e-01 ), (  1.24067694561056e-02 ,  3.24092617088106e-02 , -2.37109313249408e-01 ), ( -4.15443493045436e-02 ,  9.16594876814856e-02 ,  8.55215908680847e-02 ), ( -9.65336402837814e-02 ,  2.45940639162059e-01 ,  6.68066014202904e-02 ), ( -1.90264360132423e-02 ,  9.94362277505718e-02 , -1.68473121692907e-01 ), (  7.05994752262470e-02 , -1.82640351786385e-01 , -3.99240593208832e-02 ), (  1.06422393313364e-02 , -1.00529505736157e-01 ,  2.51334253191404e-01 ), ( -4.07018668681346e-02 ,  5.85704993383106e-02 ,  1.92065217655378e-01 ), (  6.58048500158185e-02 , -1.87955153690664e-01 ,  3.13953139770057e-02 ), (  1.14810836548122e-01 , -3.89263845763161e-01 ,  2.69005747608971e-01 ), (  2.44644420365523e-02 , -9.93008604362819e-02 ,  9.50634540303170e-02 ), (  2.65506639926814e-02 , -9.71549085398046e-02 ,  5.91007414354448e-02 ), (  1.23585185415142e-02 , -5.59239645083762e-02 ,  7.19419408988772e-02 ), (  1.24997439276150e-02 , -5.36892724561222e-02 ,  6.08321053385152e-02 ), (  5.54744932916617e-03 , -3.54222256237558e-02 ,  7.51390424022061e-02 ), ( -8.62087934123941e-03 ,  8.81757783726286e-03 ,  7.51785053849693e-02 ), ( -2.07649081258038e-03 , -3.20004659983505e-03 ,  4.02131668863943e-02 ), ( -5.76656001638263e-03 ,  9.34859228802995e-03 ,  3.59609344382249e-02 ), (  2.75811391441254e-03 , -1.33356313310754e-02 ,  1.96047867239134e-02 ), (  9.13831399376692e-03 , -2.21853675629404e-02 , -2.63846638597659e-02 ), (  8.76514693055518e-03 , -2.38063605419795e-02 , -1.48152755324360e-02 ), (  6.65857259966535e-03 , -1.35316767744980e-02 , -3.01595939520679e-02 ), (  1.50775434890925e-02 , -4.65716981852416e-02 , -2.14739829676824e-03 ), (  2.76701085567005e-02 , -8.81033908999233e-02 ,  7.00234061373576e-03 ), (  1.42978914433128e-02 , -4.67273424783863e-02 ,  8.60881480028640e-03 ), (  1.42467794788397e-02 , -4.38009674766436e-02 , -2.87882066252855e-03 ), (  9.30289142383668e-03 , -3.70693093754740e-02 ,  3.32798991260648e-02 ), ( -8.74616788559086e-04 , -1.55659268803168e-02 ,  7.59717207069584e-02 ), ( -3.80149697823639e-03 ,  3.99139497661139e-03 ,  3.27226818702287e-02 ), ( -5.87809955712979e-03 ,  1.10804620992656e-02 ,  3.02165111697874e-02 ), ( -7.31358799819382e-03 ,  1.76843548454293e-02 ,  2.14112914406596e-02 ), ( -1.62863320779151e-02 ,  5.16823604558912e-02 , -3.39755451020750e-03 ), ( -9.75973706289892e-03 ,  3.56443383847642e-02 , -2.14393173203162e-02 ), ( -1.38009410110882e-02 ,  4.98785618144178e-02 , -2.81368949956214e-02 ), ( -1.97831014138354e-03 ,  1.48753846947269e-02 , -3.61098401943824e-02 ), (  1.06263319165018e-02 , -1.56341624769058e-02 , -7.28810696503613e-02 ), (  4.37932488352575e-03 , -6.37252128288097e-04 , -5.41420695521195e-02 ), (  3.35619138322245e-03 ,  6.24716942821834e-03 , -6.94591804691144e-02 ), (  7.12461969116057e-03 , -1.46786360570569e-02 , -3.14407424751560e-02 ), (  1.30744491935402e-02 , -4.11566574770348e-02 ,  1.34384855831248e-03 ), (  4.84816048636927e-04 ,  1.86884529652323e-03 , -1.40462649459062e-02 ), (  4.06262902972097e-04 ,  3.52742628407923e-03 , -1.99141343288618e-02 ), ( -6.56514050363636e-03 ,  2.05536818096240e-02 , -2.07595716940282e-04 ), ( -2.06476219371302e-02 ,  5.75459498804657e-02 ,  2.88107008122013e-02 ), ( -1.90244943026149e-02 ,  6.32116292719994e-02 , -1.57609754741589e-02 ), ( -2.27434304429232e-02 ,  7.51525034805505e-02 , -1.71154202691943e-02 ), ( -1.68751559011819e-02 ,  7.25268655901675e-02 , -8.23092755311854e-02 ), ( -1.99671400786953e-02 ,  8.66946604746157e-02 , -1.01039844952936e-01 ), ( -8.59883664831506e-03 ,  4.67494396675215e-02 , -8.26018445395924e-02 ), ( -1.86543551069504e-02 ,  6.66475511479637e-02 , -3.48267535670694e-02 ), ( -2.44336835714561e-02 ,  9.27298049549328e-02 , -6.81790385548220e-02 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 11, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 11, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: getnumatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: Executing script function "cv_getnumatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: getnumactiveatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: Executing script function "cv_getnumactiveatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: getnumactiveatomgroups
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: Executing script function "cv_getnumactiveatomgroups"
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 12
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 12, atoms_ids[size = 51] = { 3, 13, 23, 33, 43, 53, 63, 73, 83, 98, 0, 5, 9, 10, 11, 15, 19, 20, 21, 25, 29, 30, 31, 35, 39, 40, 41, 45, 49, 50, 51, 55, 59, 60, 61, 65, 69, 70, 71, 75, 79, 80, 81, 85, 89, 90, 91, 92, 93, 96, 100 }
+colvars: Step 12, atoms_refcount[size = 51] = { 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2 }
+colvars: Step 12, atoms_masses[size = 51] = { 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011 }
+colvars: Step 12, atoms_charges[size = 51] = { -0.1, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, -0.62, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, -0.27 }
+colvars: Step 12, atoms_positions[size = 51] = { (  6.99749380474751e+00 , -5.36379861145277e-01 , -6.24284003491755e-01 ), (  6.17606345160256e+00 , -1.22055721564965e-01 ,  3.15605100020287e+00 ), (  5.21736437819957e+00 ,  3.59307852135098e+00 ,  2.89632441452221e+00 ), (  2.66485421649349e+00 ,  3.08097810729631e+00 , -1.07149070659058e-01 ), (  1.18055180206768e+00 ,  6.54407285594198e-02 ,  1.69198737352241e+00 ), (  8.60059122313831e-01 ,  1.94315591816399e+00 ,  5.03918142044198e+00 ), ( -1.49198638528812e+00 ,  4.55217629047898e+00 ,  3.52142935122960e+00 ), ( -3.73007444068942e+00 ,  1.87767759725282e+00 ,  2.02989305813899e+00 ), ( -3.76368207226494e+00 ,  5.16946302547614e-02 ,  5.47019231775250e+00 ), ( -4.85794708160293e+00 ,  3.19836263244526e+00 ,  7.21559583707487e+00 ), (  8.34222778257989e+00 ,  4.44874988870301e-02 , -7.63034702608645e-01 ), (  7.05221151175786e+00 , -2.03274821824152e+00 , -9.73809834627880e-01 ), (  6.21133704571409e+00 , -3.05737598848811e-01 ,  6.90797279608376e-01 ), (  4.99082131166338e+00 , -1.91478896184692e-01 ,  6.98806288473288e-01 ), (  6.89100979494244e+00 , -2.67641873118976e-01 ,  1.85313756694068e+00 ), (  7.11012109415763e+00 , -3.42385927881686e-01 ,  4.28117164360406e+00 ), (  5.27929338871939e+00 ,  1.11128467320838e+00 ,  3.31639573889102e+00 ), (  4.11594332660492e+00 ,  1.04549666514900e+00 ,  3.64336579290387e+00 ), (  5.86972520325219e+00 ,  2.25350550342879e+00 ,  2.99656347706784e+00 ), (  6.33479950199719e+00 ,  4.53552377269689e+00 ,  2.43170956661405e+00 ), (  3.90951833162592e+00 ,  3.73989148131436e+00 ,  2.03058732569043e+00 ), (  2.84168737214037e+00 ,  4.13200224782366e+00 ,  2.52354948924682e+00 ), (  3.87423681061359e+00 ,  3.24034111394242e+00 ,  7.46232672687410e-01 ), (  3.03294487570176e+00 ,  2.72201569737429e+00 , -1.56665536091977e+00 ), (  1.57094492662089e+00 ,  2.18506939648817e+00 ,  5.36026471994885e-01 ), (  4.32972147860576e-01 ,  2.50378548615709e+00 ,  5.33434772833755e-01 ), (  1.98485973325827e+00 ,  1.00222445176447e+00 ,  1.07060750689829e+00 ), (  2.02188164505496e+00 , -1.14478511169910e+00 ,  2.00914658980997e+00 ), (  5.46794109560724e-01 ,  6.10101893018412e-01 ,  2.93923188922391e+00 ), ( -6.50601879403903e-01 ,  3.54063028365143e-01 ,  3.17186791474769e+00 ), (  1.32450258658276e+00 ,  1.33952714702160e+00 ,  3.83438616022535e+00 ), (  2.02996287234471e+00 ,  2.61924344340473e+00 ,  5.63529229492491e+00 ), ( -3.51563089774493e-01 ,  2.91698531397528e+00 ,  4.97613904653083e+00 ), ( -1.16066464919524e+00 ,  3.04828032956497e+00 ,  5.90457900985643e+00 ), ( -4.64205322001683e-01 ,  3.63021045399021e+00 ,  3.84568525926716e+00 ), ( -7.27236292069814e-01 ,  5.39864422315214e+00 ,  2.43692845126780e+00 ), ( -2.76547238994928e+00 ,  3.87911226954702e+00 ,  2.91980680060914e+00 ), ( -3.83316614930786e+00 ,  4.46096925837630e+00 ,  2.82995861143047e+00 ), ( -2.60201479010881e+00 ,  2.63708009012683e+00 ,  2.45609415777650e+00 ), ( -3.41600890451202e+00 ,  8.57936888578888e-01 ,  9.34622543160770e-01 ), ( -4.30074897279047e+00 ,  1.06692893473275e+00 ,  3.24986782938829e+00 ), ( -5.53245853212733e+00 ,  8.75109500332792e-01 ,  3.33233966466508e+00 ), ( -3.42183385312169e+00 ,  6.65112706329833e-01 ,  4.14454424495742e+00 ), ( -2.38346038389862e+00 , -3.36445137381541e-01 ,  6.16611673751907e+00 ), ( -4.47441316259085e+00 ,  9.97044277319292e-01 ,  6.43495138655299e+00 ), ( -5.33029709156529e+00 ,  6.09050214327532e-01 ,  7.19890454031354e+00 ), ( -6.26338589736226e+00 ,  3.56897022897231e+00 ,  6.70936767567691e+00 ), ( -6.92272323391118e+00 ,  4.29541996788424e+00 ,  7.43650845123546e+00 ), ( -6.74484668960185e+00 ,  3.20564142889081e+00 ,  5.52363849979777e+00 ), ( -4.11719070432211e+00 ,  2.29071876958393e+00 ,  6.47072967612998e+00 ), ( -4.09921024458639e+00 ,  4.57096755227742e+00 ,  7.29346621009461e+00 ) }
+colvars: Step 12, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 12, atom_groups_ids[size = 0] = 
+colvars: Step 12, atom_groups_refcount[size = 0] = 
+colvars: Step 12, atom_groups_masses[size = 0] = 
+colvars: Step 12, atom_groups_charges[size = 0] = 
+colvars: Step 12, atom_groups_coms[size = 0] = 
+colvars: Step 12, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 12, volmaps_ids[size = 0] = 
+colvars: Step 12, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 12
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   [2/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = fitting, cvc = 0
+colvars:   [1/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = main, cvc = 0
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar "fitting", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar "main", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:     Colvar component no. 1 within colvar "one" has value (  9.99696838417146e-01 ,  1.71197735484166e-02 ,  1.23775133182677e-02 , -1.26468089441603e-02 ).
+colvars:   Calculating gradients of colvar "one".
+colvars:     Calculating fit gradients.
+colvars:     Colvar component no. 1 within colvar "main" has value (  6.99749380474751e+00 , -5.36379861145277e-01 , -6.24284003491755e-01 ,  6.17606345160256e+00 , -1.22055721564965e-01 ,  3.15605100020287e+00 ,  5.21736437819957e+00 ,  3.59307852135098e+00 ,  2.89632441452221e+00 ,  2.66485421649349e+00 ,  3.08097810729631e+00 , -1.07149070659058e-01 ,  1.18055180206768e+00 ,  6.54407285594198e-02 ,  1.69198737352241e+00 ,  8.60059122313831e-01 ,  1.94315591816399e+00 ,  5.03918142044198e+00 , -1.49198638528812e+00 ,  4.55217629047898e+00 ,  3.52142935122960e+00 , -3.73007444068942e+00 ,  1.87767759725282e+00 ,  2.02989305813899e+00 , -3.76368207226494e+00 ,  5.16946302547614e-02 ,  5.47019231775250e+00 , -4.85794708160293e+00 ,  3.19836263244526e+00 ,  7.21559583707487e+00 ).
+colvars:   Calculating gradients of colvar "main".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Colvar component no. 1 within colvar "fitting" has value (  8.34222778257989e+00 ,  4.44874988870301e-02 , -7.63034702608645e-01 ,  6.99749380474751e+00 , -5.36379861145277e-01 , -6.24284003491755e-01 ,  7.05221151175786e+00 , -2.03274821824152e+00 , -9.73809834627880e-01 ,  6.21133704571409e+00 , -3.05737598848811e-01 ,  6.90797279608376e-01 ,  4.99082131166338e+00 , -1.91478896184692e-01 ,  6.98806288473288e-01 ,  6.89100979494244e+00 , -2.67641873118976e-01 ,  1.85313756694068e+00 ,  6.17606345160256e+00 , -1.22055721564965e-01 ,  3.15605100020287e+00 ,  7.11012109415763e+00 , -3.42385927881686e-01 ,  4.28117164360406e+00 ,  5.27929338871939e+00 ,  1.11128467320838e+00 ,  3.31639573889102e+00 ,  4.11594332660492e+00 ,  1.04549666514900e+00 ,  3.64336579290387e+00 ,  5.86972520325219e+00 ,  2.25350550342879e+00 ,  2.99656347706784e+00 ,  5.21736437819957e+00 ,  3.59307852135098e+00 ,  2.89632441452221e+00 ,  6.33479950199719e+00 ,  4.53552377269689e+00 ,  2.43170956661405e+00 ,  3.90951833162592e+00 ,  3.73989148131436e+00 ,  2.03058732569043e+00 ,  2.84168737214037e+00 ,  4.13200224782366e+00 ,  2.52354948924682e+00 ,  3.87423681061359e+00 ,  3.24034111394242e+00 ,  7.46232672687410e-01 ,  2.66485421649349e+00 ,  3.08097810729631e+00 , -1.07149070659058e-01 ,  3.03294487570176e+00 ,  2.72201569737429e+00 , -1.56665536091977e+00 ,  1.57094492662089e+00 ,  2.18506939648817e+00 ,  5.36026471994885e-01 ,  4.32972147860576e-01 ,  2.50378548615709e+00 ,  5.33434772833755e-01 ,  1.98485973325827e+00 ,  1.00222445176447e+00 ,  1.07060750689829e+00 ,  1.18055180206768e+00 ,  6.54407285594198e-02 ,  1.69198737352241e+00 ,  2.02188164505496e+00 , -1.14478511169910e+00 ,  2.00914658980997e+00 ,  5.46794109560724e-01 ,  6.10101893018412e-01 ,  2.93923188922391e+00 , -6.50601879403903e-01 ,  3.54063028365143e-01 ,  3.17186791474769e+00 ,  1.32450258658276e+00 ,  1.33952714702160e+00 ,  3.83438616022535e+00 ,  8.60059122313831e-01 ,  1.94315591816399e+00 ,  5.03918142044198e+00 ,  2.02996287234471e+00 ,  2.61924344340473e+00 ,  5.63529229492491e+00 , -3.51563089774493e-01 ,  2.91698531397528e+00 ,  4.97613904653083e+00 , -1.16066464919524e+00 ,  3.04828032956497e+00 ,  5.90457900985643e+00 , -4.64205322001683e-01 ,  3.63021045399021e+00 ,  3.84568525926716e+00 , -1.49198638528812e+00 ,  4.55217629047898e+00 ,  3.52142935122960e+00 , -7.27236292069814e-01 ,  5.39864422315214e+00 ,  2.43692845126780e+00 , -2.76547238994928e+00 ,  3.87911226954702e+00 ,  2.91980680060914e+00 , -3.83316614930786e+00 ,  4.46096925837630e+00 ,  2.82995861143047e+00 , -2.60201479010881e+00 ,  2.63708009012683e+00 ,  2.45609415777650e+00 , -3.73007444068942e+00 ,  1.87767759725282e+00 ,  2.02989305813899e+00 , -3.41600890451202e+00 ,  8.57936888578888e-01 ,  9.34622543160770e-01 , -4.30074897279047e+00 ,  1.06692893473275e+00 ,  3.24986782938829e+00 , -5.53245853212733e+00 ,  8.75109500332792e-01 ,  3.33233966466508e+00 , -3.42183385312169e+00 ,  6.65112706329833e-01 ,  4.14454424495742e+00 , -3.76368207226494e+00 ,  5.16946302547614e-02 ,  5.47019231775250e+00 , -2.38346038389862e+00 , -3.36445137381541e-01 ,  6.16611673751907e+00 , -4.47441316259085e+00 ,  9.97044277319292e-01 ,  6.43495138655299e+00 , -5.33029709156529e+00 ,  6.09050214327532e-01 ,  7.19890454031354e+00 , -6.26338589736226e+00 ,  3.56897022897231e+00 ,  6.70936767567691e+00 , -6.92272323391118e+00 ,  4.29541996788424e+00 ,  7.43650845123546e+00 , -6.74484668960185e+00 ,  3.20564142889081e+00 ,  5.52363849979777e+00 , -4.11719070432211e+00 ,  2.29071876958393e+00 ,  6.47072967612998e+00 , -4.85794708160293e+00 ,  3.19836263244526e+00 ,  7.21559583707487e+00 , -4.09921024458639e+00 ,  4.57096755227742e+00 ,  7.29346621009461e+00 ).
+colvars:   Calculating gradients of colvar "fitting".
+colvars:     Done calculating gradients of colvar "fitting".
+colvars:   Done calculating colvar "fitting".
+colvars:     Done calculating gradients of colvar "main".
+colvars:   Done calculating colvar "main".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value (  9.99696838417146e-01 ,  1.71197735484166e-02 ,  1.23775133182677e-02 , -1.26468089441603e-02 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "main"'s properties.
+colvars:   Colvar "main" has value (  6.99749380474751e+00 , -5.36379861145277e-01 , -6.24284003491755e-01 ,  6.17606345160256e+00 , -1.22055721564965e-01 ,  3.15605100020287e+00 ,  5.21736437819957e+00 ,  3.59307852135098e+00 ,  2.89632441452221e+00 ,  2.66485421649349e+00 ,  3.08097810729631e+00 , -1.07149070659058e-01 ,  1.18055180206768e+00 ,  6.54407285594198e-02 ,  1.69198737352241e+00 ,  8.60059122313831e-01 ,  1.94315591816399e+00 ,  5.03918142044198e+00 , -1.49198638528812e+00 ,  4.55217629047898e+00 ,  3.52142935122960e+00 , -3.73007444068942e+00 ,  1.87767759725282e+00 ,  2.02989305813899e+00 , -3.76368207226494e+00 ,  5.16946302547614e-02 ,  5.47019231775250e+00 , -4.85794708160293e+00 ,  3.19836263244526e+00 ,  7.21559583707487e+00 ).
+colvars:   Done calculating colvar "main"'s properties.
+colvars:   Calculating colvar "fitting"'s properties.
+colvars:   Colvar "fitting" has value (  8.34222778257989e+00 ,  4.44874988870301e-02 , -7.63034702608645e-01 ,  6.99749380474751e+00 , -5.36379861145277e-01 , -6.24284003491755e-01 ,  7.05221151175786e+00 , -2.03274821824152e+00 , -9.73809834627880e-01 ,  6.21133704571409e+00 , -3.05737598848811e-01 ,  6.90797279608376e-01 ,  4.99082131166338e+00 , -1.91478896184692e-01 ,  6.98806288473288e-01 ,  6.89100979494244e+00 , -2.67641873118976e-01 ,  1.85313756694068e+00 ,  6.17606345160256e+00 , -1.22055721564965e-01 ,  3.15605100020287e+00 ,  7.11012109415763e+00 , -3.42385927881686e-01 ,  4.28117164360406e+00 ,  5.27929338871939e+00 ,  1.11128467320838e+00 ,  3.31639573889102e+00 ,  4.11594332660492e+00 ,  1.04549666514900e+00 ,  3.64336579290387e+00 ,  5.86972520325219e+00 ,  2.25350550342879e+00 ,  2.99656347706784e+00 ,  5.21736437819957e+00 ,  3.59307852135098e+00 ,  2.89632441452221e+00 ,  6.33479950199719e+00 ,  4.53552377269689e+00 ,  2.43170956661405e+00 ,  3.90951833162592e+00 ,  3.73989148131436e+00 ,  2.03058732569043e+00 ,  2.84168737214037e+00 ,  4.13200224782366e+00 ,  2.52354948924682e+00 ,  3.87423681061359e+00 ,  3.24034111394242e+00 ,  7.46232672687410e-01 ,  2.66485421649349e+00 ,  3.08097810729631e+00 , -1.07149070659058e-01 ,  3.03294487570176e+00 ,  2.72201569737429e+00 , -1.56665536091977e+00 ,  1.57094492662089e+00 ,  2.18506939648817e+00 ,  5.36026471994885e-01 ,  4.32972147860576e-01 ,  2.50378548615709e+00 ,  5.33434772833755e-01 ,  1.98485973325827e+00 ,  1.00222445176447e+00 ,  1.07060750689829e+00 ,  1.18055180206768e+00 ,  6.54407285594198e-02 ,  1.69198737352241e+00 ,  2.02188164505496e+00 , -1.14478511169910e+00 ,  2.00914658980997e+00 ,  5.46794109560724e-01 ,  6.10101893018412e-01 ,  2.93923188922391e+00 , -6.50601879403903e-01 ,  3.54063028365143e-01 ,  3.17186791474769e+00 ,  1.32450258658276e+00 ,  1.33952714702160e+00 ,  3.83438616022535e+00 ,  8.60059122313831e-01 ,  1.94315591816399e+00 ,  5.03918142044198e+00 ,  2.02996287234471e+00 ,  2.61924344340473e+00 ,  5.63529229492491e+00 , -3.51563089774493e-01 ,  2.91698531397528e+00 ,  4.97613904653083e+00 , -1.16066464919524e+00 ,  3.04828032956497e+00 ,  5.90457900985643e+00 , -4.64205322001683e-01 ,  3.63021045399021e+00 ,  3.84568525926716e+00 , -1.49198638528812e+00 ,  4.55217629047898e+00 ,  3.52142935122960e+00 , -7.27236292069814e-01 ,  5.39864422315214e+00 ,  2.43692845126780e+00 , -2.76547238994928e+00 ,  3.87911226954702e+00 ,  2.91980680060914e+00 , -3.83316614930786e+00 ,  4.46096925837630e+00 ,  2.82995861143047e+00 , -2.60201479010881e+00 ,  2.63708009012683e+00 ,  2.45609415777650e+00 , -3.73007444068942e+00 ,  1.87767759725282e+00 ,  2.02989305813899e+00 , -3.41600890451202e+00 ,  8.57936888578888e-01 ,  9.34622543160770e-01 , -4.30074897279047e+00 ,  1.06692893473275e+00 ,  3.24986782938829e+00 , -5.53245853212733e+00 ,  8.75109500332792e-01 ,  3.33233966466508e+00 , -3.42183385312169e+00 ,  6.65112706329833e-01 ,  4.14454424495742e+00 , -3.76368207226494e+00 ,  5.16946302547614e-02 ,  5.47019231775250e+00 , -2.38346038389862e+00 , -3.36445137381541e-01 ,  6.16611673751907e+00 , -4.47441316259085e+00 ,  9.97044277319292e-01 ,  6.43495138655299e+00 , -5.33029709156529e+00 ,  6.09050214327532e-01 ,  7.19890454031354e+00 , -6.26338589736226e+00 ,  3.56897022897231e+00 ,  6.70936767567691e+00 , -6.92272323391118e+00 ,  4.29541996788424e+00 ,  7.43650845123546e+00 , -6.74484668960185e+00 ,  3.20564142889081e+00 ,  5.52363849979777e+00 , -4.11719070432211e+00 ,  2.29071876958393e+00 ,  6.47072967612998e+00 , -4.85794708160293e+00 ,  3.19836263244526e+00 ,  7.21559583707487e+00 , -4.09921024458639e+00 ,  4.57096755227742e+00 ,  7.29346621009461e+00 ).
+colvars:   Done calculating colvar "fitting"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( -0.278055 , 17.1008 , 17.2528 , 18.055 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( -0.278055 , 17.1008 , 17.2528 , 18.055 ) to colvar "one".
+colvars: Adding total bias energy: 11.452
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "main".
+colvars:   Done updating colvar "main".
+colvars:   Updating colvar "fitting".
+colvars:   Done updating colvar "fitting".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( -0.278055 , 17.1008 , 17.2528 , 18.055 )
+colvars:   Applying force on main group :
+colvars:   ( -0.091588 , 0.385384 , -0.476851 )
+colvars:   ( 0.014988 , 0.0405351 , -0.306308 )
+colvars:   ( -0.0456861 , 0.102607 , 0.0946493 )
+colvars:   ( -0.116403 , 0.307104 , 0.0717178 )
+colvars:   ( -0.0221903 , 0.120698 , -0.216905 )
+colvars:   ( 0.083991 , -0.22369 , -0.0439651 )
+colvars:   ( 0.00828836 , -0.107313 , 0.311882 )
+colvars:   ( -0.0493627 , 0.0806373 , 0.214404 )
+colvars:   ( 0.0806337 , -0.232438 , 0.0234152 )
+colvars:   ( 0.137329 , -0.473524 , 0.327961 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.0245072 , -0.0992953 , 0.0951725 )
+colvars:   ( 0.0199458 , -0.0819872 , 0.0823646 )
+colvars:   ( 0.026574 , -0.0971435 , 0.0591833 )
+colvars:   ( 0.0123809 , -0.0558886 , 0.0720218 )
+colvars:   ( 0.0125217 , -0.0536687 , 0.0609007 )
+colvars:   ( 0.00556313 , -0.0353608 , 0.0752173 )
+colvars:   ( -0.00253642 , -0.00859978 , 0.0690865 )
+colvars:   ( -0.00861879 , 0.00892242 , 0.0752463 )
+colvars:   ( -0.0020777 , -0.00313737 , 0.0402535 )
+colvars:   ( -0.0057685 , 0.00940789 , 0.0359928 )
+colvars:   ( 0.00274944 , -0.0132814 , 0.0196325 )
+colvars:   ( 0.00411674 , -0.0108046 , -0.00858106 )
+colvars:   ( 0.00911279 , -0.0221485 , -0.0263901 )
+colvars:   ( 0.00875311 , -0.0237932 , -0.0148151 )
+colvars:   ( 0.00664165 , -0.0135258 , -0.0301758 )
+colvars:   ( 0.0150764 , -0.0465739 , -0.00213147 )
+colvars:   ( 0.0197612 , -0.0605234 , -0.00498048 )
+colvars:   ( 0.027686 , -0.0881459 , 0.00703491 )
+colvars:   ( 0.0143094 , -0.046752 , 0.00862938 )
+colvars:   ( 0.0142575 , -0.04384 , -0.00287 )
+colvars:   ( 0.00932009 , -0.0370742 , 0.0333179 )
+colvars:   ( 0.00314451 , -0.0212626 , 0.0478486 )
+colvars:   ( -0.000846018 , -0.0155412 , 0.0760375 )
+colvars:   ( -0.00378948 , 0.00400354 , 0.0327471 )
+colvars:   ( -0.00586436 , 0.0110841 , 0.0302351 )
+colvars:   ( -0.00731254 , 0.0177137 , 0.0214247 )
+colvars:   ( -0.0133124 , 0.0405709 , 0.00419702 )
+colvars:   ( -0.0163066 , 0.0517412 , -0.00341105 )
+colvars:   ( -0.00977455 , 0.0356594 , -0.0214666 )
+colvars:   ( -0.0138181 , 0.0498916 , -0.0281748 )
+colvars:   ( -0.00199458 , 0.0148721 , -0.0361427 )
+colvars:   ( 0.00235427 , 0.00698136 , -0.0599399 )
+colvars:   ( 0.0106042 , -0.0156755 , -0.0729351 )
+colvars:   ( 0.00436835 , -0.0006839 , -0.0541888 )
+colvars:   ( 0.00334147 , 0.00618963 , -0.0695215 )
+colvars:   ( 0.00712599 , -0.0147298 , -0.031466 )
+colvars:   ( 0.008596 , -0.0214749 , -0.0224575 )
+colvars:   ( 0.0130983 , -0.0412288 , 0.00134981 )
+colvars:   ( 0.00049641 , 0.00181331 , -0.0140657 )
+colvars:   ( 0.000419748 , 0.00345764 , -0.0199406 )
+colvars:   ( -0.00655533 , 0.0205249 , -0.000219935 )
+colvars:   ( -0.0147705 , 0.0442718 , 0.00776387 )
+colvars:   ( -0.0206372 , 0.05756 , 0.028812 )
+colvars:   ( -0.0190269 , 0.0631991 , -0.0157987 )
+colvars:   ( -0.0227452 , 0.0751369 , -0.0171592 )
+colvars:   ( -0.0169033 , 0.0724945 , -0.0824027 )
+colvars:   ( -0.0200038 , 0.0866612 , -0.101153 )
+colvars:   ( -0.00862017 , 0.0466947 , -0.0826889 )
+colvars:   ( -0.0186678 , 0.0666405 , -0.0348791 )
+colvars:   ( -0.0224065 , 0.0839055 , -0.0582514 )
+colvars:   ( -0.0244697 , 0.092743 , -0.0682629 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 12.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: colvarmodule::end_of_step(), step = 12.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "main".
+colvars:   End of step for colvar "fitting".
+colvars: ----------------------------------------------------------------------
+colvars: Step 12, atoms_new_colvar_forces = { ( -7.16421680750278e-02 ,  3.03396548751539e-01 , -3.94486220717945e-01 ), (  1.24515909749766e-02 ,  3.19353701028634e-02 , -2.37221977925211e-01 ), ( -4.15693683146455e-02 ,  9.18027746722945e-02 ,  8.60682081256656e-02 ), ( -9.66413963586872e-02 ,  2.46580175116835e-01 ,  6.67373004675043e-02 ), ( -1.90458239292532e-02 ,  9.94350184313190e-02 , -1.69056362419433e-01 ), (  7.06786042823088e-02 , -1.83119401980232e-01 , -3.97681292658151e-02 ), (  1.06426346587686e-02 , -1.00331643510678e-01 ,  2.51942191228477e-01 ), ( -4.07667108107428e-02 ,  5.91623733313461e-02 ,  1.91946646728410e-01 ), (  6.58631416517817e-02 , -1.88166122049303e-01 ,  3.11790396547625e-02 ), (  1.14922285106495e-01 , -3.89618039834855e-01 ,  2.69709548896305e-01 ), (  2.45072064690875e-02 , -9.92952513398520e-02 ,  9.51725380397601e-02 ), (  2.65739974674320e-02 , -9.71435419165180e-02 ,  5.91833122237861e-02 ), (  1.23808965877677e-02 , -5.58885675058319e-02 ,  7.20217919193645e-02 ), (  1.25216656406114e-02 , -5.36687337202716e-02 ,  6.09006716071647e-02 ), (  5.56312902213688e-03 , -3.53608099000057e-02 ,  7.52172944233854e-02 ), ( -8.61878532719259e-03 ,  8.92242158732663e-03 ,  7.52463376805510e-02 ), ( -2.07770157462097e-03 , -3.13736891666861e-03 ,  4.02534722876005e-02 ), ( -5.76850016691932e-03 ,  9.40789227218320e-03 ,  3.59927854806369e-02 ), (  2.74944431517631e-03 , -1.32813564898526e-02 ,  1.96325014128746e-02 ), (  9.11279236113813e-03 , -2.21484706889497e-02 , -2.63901170934249e-02 ), (  8.75310807004707e-03 , -2.37931703636637e-02 , -1.48151159553400e-02 ), (  6.64165272602964e-03 , -1.35258005651303e-02 , -3.01757967596976e-02 ), (  1.50763901547272e-02 , -4.65739180996560e-02 , -2.13146940458401e-03 ), (  2.76860357759323e-02 , -8.81459002274344e-02 ,  7.03490641253195e-03 ), (  1.43094379929380e-02 , -4.67520260279631e-02 ,  8.62938073013699e-03 ), (  1.42575165045805e-02 , -4.38399629483993e-02 , -2.87000166804047e-03 ), (  9.32008697586987e-03 , -3.70741783280618e-02 ,  3.33179476827687e-02 ), ( -8.46017739415180e-04 , -1.55411561800036e-02 ,  7.60374898142787e-02 ), ( -3.78947514792484e-03 ,  4.00354032955483e-03 ,  3.27471322944331e-02 ), ( -5.86436487064504e-03 ,  1.10841396046405e-02 ,  3.02351262515297e-02 ), ( -7.31253639742772e-03 ,  1.77136686845677e-02 ,  2.14247141411940e-02 ), ( -1.63065776924027e-02 ,  5.17412136033583e-02 , -3.41105376001136e-03 ), ( -9.77454806826517e-03 ,  3.56593718965959e-02 , -2.14665548734431e-02 ), ( -1.38180877017203e-02 ,  4.98915524044661e-02 , -2.81748384597231e-02 ), ( -1.99458201197298e-03 ,  1.48720940467247e-02 , -3.61426953349021e-02 ), (  1.06041811229486e-02 , -1.56755236088371e-02 , -7.29350852936609e-02 ), (  4.36834845946131e-03 , -6.83900191805431e-04 , -5.41887880626871e-02 ), (  3.34147327126994e-03 ,  6.18962776423782e-03 , -6.95214782203114e-02 ), (  7.12598681052463e-03 , -1.47298439811097e-02 , -3.14660014810572e-02 ), (  1.30982744407057e-02 , -4.12287535926886e-02 ,  1.34981438346009e-03 ), (  4.96410404255614e-04 ,  1.81331109876104e-03 , -1.40656698696598e-02 ), (  4.19748344476729e-04 ,  3.45764211772423e-03 , -1.99406416982656e-02 ), ( -6.55532830509409e-03 ,  2.05249114086253e-02 , -2.19934544421135e-04 ), ( -2.06371808932977e-02 ,  5.75600182245067e-02 ,  2.88120279806772e-02 ), ( -1.90268865001024e-02 ,  6.31990805317706e-02 , -1.57987157085621e-02 ), ( -2.27452399178175e-02 ,  7.51368540083220e-02 , -1.71592008838816e-02 ), ( -1.69032961322243e-02 ,  7.24944830113589e-02 , -8.24026922858791e-02 ), ( -2.00038076931115e-02 ,  8.66611845674294e-02 , -1.01152684539195e-01 ), ( -8.62016999247501e-03 ,  4.66946998990970e-02 , -8.26889476000254e-02 ), ( -1.86678199864865e-02 ,  6.66405053489124e-02 , -3.48790635755432e-02 ), ( -2.44696659839757e-02 ,  9.27429691514109e-02 , -6.82629424665393e-02 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 12, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 12, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: getnumatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: Executing script function "cv_getnumatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: getnumactiveatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: Executing script function "cv_getnumactiveatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: getnumactiveatomgroups
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: Executing script function "cv_getnumactiveatomgroups"
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 13
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 13, atoms_ids[size = 51] = { 3, 13, 23, 33, 43, 53, 63, 73, 83, 98, 0, 5, 9, 10, 11, 15, 19, 20, 21, 25, 29, 30, 31, 35, 39, 40, 41, 45, 49, 50, 51, 55, 59, 60, 61, 65, 69, 70, 71, 75, 79, 80, 81, 85, 89, 90, 91, 92, 93, 96, 100 }
+colvars: Step 13, atoms_refcount[size = 51] = { 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2 }
+colvars: Step 13, atoms_masses[size = 51] = { 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011 }
+colvars: Step 13, atoms_charges[size = 51] = { -0.1, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, -0.62, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, -0.27 }
+colvars: Step 13, atoms_positions[size = 51] = { (  6.99672735017658e+00 , -5.39724592764943e-01 , -6.19550806154641e-01 ), (  6.17575671749166e+00 , -1.25122411538304e-01 ,  3.16796429269759e+00 ), (  5.22091808650637e+00 ,  3.59168781024863e+00 ,  2.90007579701471e+00 ), (  2.66126638287338e+00 ,  3.06703512964004e+00 , -1.08157147298366e-01 ), (  1.18171091138252e+00 ,  7.59176562550391e-02 ,  1.69191379980884e+00 ), (  8.60163057364275e-01 ,  1.94874931500651e+00 ,  5.03545402040029e+00 ), ( -1.49567289364478e+00 ,  4.55027590745828e+00 ,  3.51407305980763e+00 ), ( -3.73573913701054e+00 ,  1.86584883566659e+00 ,  2.02363246037117e+00 ), ( -3.75656449248184e+00 ,  4.54305739009396e-02 ,  5.46430316905750e+00 ), ( -4.84893812150756e+00 ,  3.19460995222533e+00 ,  7.21726047171137e+00 ), (  8.33647690639270e+00 ,  4.42587433440356e-02 , -7.62516304789198e-01 ), (  7.05355738963816e+00 , -2.03497508073079e+00 , -9.68048536293684e-01 ), (  6.20030382680948e+00 , -3.14499429024642e-01 ,  6.94097588787109e-01 ), (  4.99096308005905e+00 , -1.88027241273686e-01 ,  7.03231814643281e-01 ), (  6.88810696083044e+00 , -2.67053886429773e-01 ,  1.85916873773515e+00 ), (  7.10150444136351e+00 , -3.45538943396029e-01 ,  4.28110541996346e+00 ), (  5.27776918408887e+00 ,  1.11051986747539e+00 ,  3.32008498124480e+00 ), (  4.12053893935890e+00 ,  1.04239529195251e+00 ,  3.64704372960890e+00 ), (  5.86650427685309e+00 ,  2.24950524666156e+00 ,  2.99745817184922e+00 ), (  6.33290029191181e+00 ,  4.52772303594069e+00 ,  2.42533301106139e+00 ), (  3.90913316426970e+00 ,  3.73829921884896e+00 ,  2.03295075119769e+00 ), (  2.83213020465279e+00 ,  4.13586768127461e+00 ,  2.51949790135129e+00 ), (  3.88418521420865e+00 ,  3.24072294788353e+00 ,  7.42665125135546e-01 ), (  3.03214439112014e+00 ,  2.72241304941243e+00 , -1.55760473907453e+00 ), (  1.57191572263900e+00 ,  2.19041612052319e+00 ,  5.23242312543151e-01 ), (  4.27523997228466e-01 ,  2.51313189136459e+00 ,  5.30782259613166e-01 ), (  1.99124782509869e+00 ,  1.00281814091270e+00 ,  1.07419422466668e+00 ), (  2.02395876531724e+00 , -1.13887307198220e+00 ,  2.00760135971114e+00 ), (  5.49597059243926e-01 ,  6.09399478651684e-01 ,  2.93380849836894e+00 ), ( -6.45174555601722e-01 ,  3.52515920242022e-01 ,  3.17044176018925e+00 ), (  1.32595042743777e+00 ,  1.34184836042843e+00 ,  3.83131325063095e+00 ), (  2.03128394242981e+00 ,  2.62588950580498e+00 ,  5.63925603887910e+00 ), ( -3.48673541488037e-01 ,  2.91680619415150e+00 ,  4.97415906744613e+00 ), ( -1.15826055453709e+00 ,  3.05082954845457e+00 ,  5.90347894546100e+00 ), ( -4.71151568019427e-01 ,  3.61722145347632e+00 ,  3.84601498497469e+00 ), ( -7.22457612788106e-01 ,  5.40062416668333e+00 ,  2.44140692994560e+00 ), ( -2.76922120984203e+00 ,  3.87663436644978e+00 ,  2.91768175874935e+00 ), ( -3.83005921276003e+00 ,  4.46710364772418e+00 ,  2.82735446547651e+00 ), ( -2.60390264060501e+00 ,  2.64493409131422e+00 ,  2.45005412892661e+00 ), ( -3.41435784284335e+00 ,  8.64704883329246e-01 ,  9.26028053148352e-01 ), ( -4.30530748426517e+00 ,  1.06556739591713e+00 ,  3.24764750025895e+00 ), ( -5.52840656340682e+00 ,  8.68279915241568e-01 ,  3.33118938864240e+00 ), ( -3.41373069819139e+00 ,  6.68961529239267e-01 ,  4.15078074525819e+00 ), ( -2.38255516970055e+00 , -3.29059335914521e-01 ,  6.16893615475952e+00 ), ( -4.47347844239722e+00 ,  9.99278474008528e-01 ,  6.43787379316999e+00 ), ( -5.33336527932189e+00 ,  6.08577675490398e-01 ,  7.20184753921569e+00 ), ( -6.25527269741847e+00 ,  3.57228151664655e+00 ,  6.71098897232734e+00 ), ( -6.92718269135069e+00 ,  4.29605019543175e+00 ,  7.44153376080846e+00 ), ( -6.74694331773750e+00 ,  3.20410100515264e+00 ,  5.52333629677533e+00 ), ( -4.12124855834049e+00 ,  2.28481835255087e+00 ,  6.46471466844129e+00 ), ( -4.10135288124348e+00 ,  4.57806099671453e+00 ,  7.29500177042922e+00 ) }
+colvars: Step 13, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 13, atom_groups_ids[size = 0] = 
+colvars: Step 13, atom_groups_refcount[size = 0] = 
+colvars: Step 13, atom_groups_masses[size = 0] = 
+colvars: Step 13, atom_groups_charges[size = 0] = 
+colvars: Step 13, atom_groups_coms[size = 0] = 
+colvars: Step 13, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 13, volmaps_ids[size = 0] = 
+colvars: Step 13, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 13
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   [2/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = fitting, cvc = 0
+colvars:   Calculating colvar "fitting", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   [1/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = main, cvc = 0
+colvars:   Calculating colvar "main", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar components.
+colvars:     Colvar component no. 1 within colvar "main" has value (  6.99672735017658e+00 , -5.39724592764943e-01 , -6.19550806154641e-01 ,  6.17575671749166e+00 , -1.25122411538304e-01 ,  3.16796429269759e+00 ,  5.22091808650637e+00 ,  3.59168781024863e+00 ,  2.90007579701471e+00 ,  2.66126638287338e+00 ,  3.06703512964004e+00 , -1.08157147298366e-01 ,  1.18171091138252e+00 ,  7.59176562550391e-02 ,  1.69191379980884e+00 ,  8.60163057364275e-01 ,  1.94874931500651e+00 ,  5.03545402040029e+00 , -1.49567289364478e+00 ,  4.55027590745828e+00 ,  3.51407305980763e+00 , -3.73573913701054e+00 ,  1.86584883566659e+00 ,  2.02363246037117e+00 , -3.75656449248184e+00 ,  4.54305739009396e-02 ,  5.46430316905750e+00 , -4.84893812150756e+00 ,  3.19460995222533e+00 ,  7.21726047171137e+00 ).
+colvars:   Calculating gradients of colvar "main".
+colvars:     Done calculating gradients of colvar "main".
+colvars:   Done calculating colvar "main".
+colvars:     Colvar component no. 1 within colvar "one" has value (  9.99711367452522e-01 ,  1.66424815610561e-02 ,  1.21808078005814e-02 , -1.23222366080573e-02 ).
+colvars:   Calculating gradients of colvar "one".
+colvars:     Calculating fit gradients.
+colvars:     Colvar component no. 1 within colvar "fitting" has value (  8.33647690639270e+00 ,  4.42587433440356e-02 , -7.62516304789198e-01 ,  6.99672735017658e+00 , -5.39724592764943e-01 , -6.19550806154641e-01 ,  7.05355738963816e+00 , -2.03497508073079e+00 , -9.68048536293684e-01 ,  6.20030382680948e+00 , -3.14499429024642e-01 ,  6.94097588787109e-01 ,  4.99096308005905e+00 , -1.88027241273686e-01 ,  7.03231814643281e-01 ,  6.88810696083044e+00 , -2.67053886429773e-01 ,  1.85916873773515e+00 ,  6.17575671749166e+00 , -1.25122411538304e-01 ,  3.16796429269759e+00 ,  7.10150444136351e+00 , -3.45538943396029e-01 ,  4.28110541996346e+00 ,  5.27776918408887e+00 ,  1.11051986747539e+00 ,  3.32008498124480e+00 ,  4.12053893935890e+00 ,  1.04239529195251e+00 ,  3.64704372960890e+00 ,  5.86650427685309e+00 ,  2.24950524666156e+00 ,  2.99745817184922e+00 ,  5.22091808650637e+00 ,  3.59168781024863e+00 ,  2.90007579701471e+00 ,  6.33290029191181e+00 ,  4.52772303594069e+00 ,  2.42533301106139e+00 ,  3.90913316426970e+00 ,  3.73829921884896e+00 ,  2.03295075119769e+00 ,  2.83213020465279e+00 ,  4.13586768127461e+00 ,  2.51949790135129e+00 ,  3.88418521420865e+00 ,  3.24072294788353e+00 ,  7.42665125135546e-01 ,  2.66126638287338e+00 ,  3.06703512964004e+00 , -1.08157147298366e-01 ,  3.03214439112014e+00 ,  2.72241304941243e+00 , -1.55760473907453e+00 ,  1.57191572263900e+00 ,  2.19041612052319e+00 ,  5.23242312543151e-01 ,  4.27523997228466e-01 ,  2.51313189136459e+00 ,  5.30782259613166e-01 ,  1.99124782509869e+00 ,  1.00281814091270e+00 ,  1.07419422466668e+00 ,  1.18171091138252e+00 ,  7.59176562550391e-02 ,  1.69191379980884e+00 ,  2.02395876531724e+00 , -1.13887307198220e+00 ,  2.00760135971114e+00 ,  5.49597059243926e-01 ,  6.09399478651684e-01 ,  2.93380849836894e+00 , -6.45174555601722e-01 ,  3.52515920242022e-01 ,  3.17044176018925e+00 ,  1.32595042743777e+00 ,  1.34184836042843e+00 ,  3.83131325063095e+00 ,  8.60163057364275e-01 ,  1.94874931500651e+00 ,  5.03545402040029e+00 ,  2.03128394242981e+00 ,  2.62588950580498e+00 ,  5.63925603887910e+00 , -3.48673541488037e-01 ,  2.91680619415150e+00 ,  4.97415906744613e+00 , -1.15826055453709e+00 ,  3.05082954845457e+00 ,  5.90347894546100e+00 , -4.71151568019427e-01 ,  3.61722145347632e+00 ,  3.84601498497469e+00 , -1.49567289364478e+00 ,  4.55027590745828e+00 ,  3.51407305980763e+00 , -7.22457612788106e-01 ,  5.40062416668333e+00 ,  2.44140692994560e+00 , -2.76922120984203e+00 ,  3.87663436644978e+00 ,  2.91768175874935e+00 , -3.83005921276003e+00 ,  4.46710364772418e+00 ,  2.82735446547651e+00 , -2.60390264060501e+00 ,  2.64493409131422e+00 ,  2.45005412892661e+00 , -3.73573913701054e+00 ,  1.86584883566659e+00 ,  2.02363246037117e+00 , -3.41435784284335e+00 ,  8.64704883329246e-01 ,  9.26028053148352e-01 , -4.30530748426517e+00 ,  1.06556739591713e+00 ,  3.24764750025895e+00 , -5.52840656340682e+00 ,  8.68279915241568e-01 ,  3.33118938864240e+00 , -3.41373069819139e+00 ,  6.68961529239267e-01 ,  4.15078074525819e+00 , -3.75656449248184e+00 ,  4.54305739009396e-02 ,  5.46430316905750e+00 , -2.38255516970055e+00 , -3.29059335914521e-01 ,  6.16893615475952e+00 , -4.47347844239722e+00 ,  9.99278474008528e-01 ,  6.43787379316999e+00 , -5.33336527932189e+00 ,  6.08577675490398e-01 ,  7.20184753921569e+00 , -6.25527269741847e+00 ,  3.57228151664655e+00 ,  6.71098897232734e+00 , -6.92718269135069e+00 ,  4.29605019543175e+00 ,  7.44153376080846e+00 , -6.74694331773750e+00 ,  3.20410100515264e+00 ,  5.52333629677533e+00 , -4.12124855834049e+00 ,  2.28481835255087e+00 ,  6.46471466844129e+00 , -4.84893812150756e+00 ,  3.19460995222533e+00 ,  7.21726047171137e+00 , -4.10135288124348e+00 ,  4.57806099671453e+00 ,  7.29500177042922e+00 ).
+colvars:   Calculating gradients of colvar "fitting".
+colvars:     Done calculating gradients of colvar "fitting".
+colvars:   Done calculating colvar "fitting".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value (  9.99711367452522e-01 ,  1.66424815610561e-02 ,  1.21808078005814e-02 , -1.23222366080573e-02 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "main"'s properties.
+colvars:   Colvar "main" has value (  6.99672735017658e+00 , -5.39724592764943e-01 , -6.19550806154641e-01 ,  6.17575671749166e+00 , -1.25122411538304e-01 ,  3.16796429269759e+00 ,  5.22091808650637e+00 ,  3.59168781024863e+00 ,  2.90007579701471e+00 ,  2.66126638287338e+00 ,  3.06703512964004e+00 , -1.08157147298366e-01 ,  1.18171091138252e+00 ,  7.59176562550391e-02 ,  1.69191379980884e+00 ,  8.60163057364275e-01 ,  1.94874931500651e+00 ,  5.03545402040029e+00 , -1.49567289364478e+00 ,  4.55027590745828e+00 ,  3.51407305980763e+00 , -3.73573913701054e+00 ,  1.86584883566659e+00 ,  2.02363246037117e+00 , -3.75656449248184e+00 ,  4.54305739009396e-02 ,  5.46430316905750e+00 , -4.84893812150756e+00 ,  3.19460995222533e+00 ,  7.21726047171137e+00 ).
+colvars:   Done calculating colvar "main"'s properties.
+colvars:   Calculating colvar "fitting"'s properties.
+colvars:   Colvar "fitting" has value (  8.33647690639270e+00 ,  4.42587433440356e-02 , -7.62516304789198e-01 ,  6.99672735017658e+00 , -5.39724592764943e-01 , -6.19550806154641e-01 ,  7.05355738963816e+00 , -2.03497508073079e+00 , -9.68048536293684e-01 ,  6.20030382680948e+00 , -3.14499429024642e-01 ,  6.94097588787109e-01 ,  4.99096308005905e+00 , -1.88027241273686e-01 ,  7.03231814643281e-01 ,  6.88810696083044e+00 , -2.67053886429773e-01 ,  1.85916873773515e+00 ,  6.17575671749166e+00 , -1.25122411538304e-01 ,  3.16796429269759e+00 ,  7.10150444136351e+00 , -3.45538943396029e-01 ,  4.28110541996346e+00 ,  5.27776918408887e+00 ,  1.11051986747539e+00 ,  3.32008498124480e+00 ,  4.12053893935890e+00 ,  1.04239529195251e+00 ,  3.64704372960890e+00 ,  5.86650427685309e+00 ,  2.24950524666156e+00 ,  2.99745817184922e+00 ,  5.22091808650637e+00 ,  3.59168781024863e+00 ,  2.90007579701471e+00 ,  6.33290029191181e+00 ,  4.52772303594069e+00 ,  2.42533301106139e+00 ,  3.90913316426970e+00 ,  3.73829921884896e+00 ,  2.03295075119769e+00 ,  2.83213020465279e+00 ,  4.13586768127461e+00 ,  2.51949790135129e+00 ,  3.88418521420865e+00 ,  3.24072294788353e+00 ,  7.42665125135546e-01 ,  2.66126638287338e+00 ,  3.06703512964004e+00 , -1.08157147298366e-01 ,  3.03214439112014e+00 ,  2.72241304941243e+00 , -1.55760473907453e+00 ,  1.57191572263900e+00 ,  2.19041612052319e+00 ,  5.23242312543151e-01 ,  4.27523997228466e-01 ,  2.51313189136459e+00 ,  5.30782259613166e-01 ,  1.99124782509869e+00 ,  1.00281814091270e+00 ,  1.07419422466668e+00 ,  1.18171091138252e+00 ,  7.59176562550391e-02 ,  1.69191379980884e+00 ,  2.02395876531724e+00 , -1.13887307198220e+00 ,  2.00760135971114e+00 ,  5.49597059243926e-01 ,  6.09399478651684e-01 ,  2.93380849836894e+00 , -6.45174555601722e-01 ,  3.52515920242022e-01 ,  3.17044176018925e+00 ,  1.32595042743777e+00 ,  1.34184836042843e+00 ,  3.83131325063095e+00 ,  8.60163057364275e-01 ,  1.94874931500651e+00 ,  5.03545402040029e+00 ,  2.03128394242981e+00 ,  2.62588950580498e+00 ,  5.63925603887910e+00 , -3.48673541488037e-01 ,  2.91680619415150e+00 ,  4.97415906744613e+00 , -1.15826055453709e+00 ,  3.05082954845457e+00 ,  5.90347894546100e+00 , -4.71151568019427e-01 ,  3.61722145347632e+00 ,  3.84601498497469e+00 , -1.49567289364478e+00 ,  4.55027590745828e+00 ,  3.51407305980763e+00 , -7.22457612788106e-01 ,  5.40062416668333e+00 ,  2.44140692994560e+00 , -2.76922120984203e+00 ,  3.87663436644978e+00 ,  2.91768175874935e+00 , -3.83005921276003e+00 ,  4.46710364772418e+00 ,  2.82735446547651e+00 , -2.60390264060501e+00 ,  2.64493409131422e+00 ,  2.45005412892661e+00 , -3.73573913701054e+00 ,  1.86584883566659e+00 ,  2.02363246037117e+00 , -3.41435784284335e+00 ,  8.64704883329246e-01 ,  9.26028053148352e-01 , -4.30530748426517e+00 ,  1.06556739591713e+00 ,  3.24764750025895e+00 , -5.52840656340682e+00 ,  8.68279915241568e-01 ,  3.33118938864240e+00 , -3.41373069819139e+00 ,  6.68961529239267e-01 ,  4.15078074525819e+00 , -3.75656449248184e+00 ,  4.54305739009396e-02 ,  5.46430316905750e+00 , -2.38255516970055e+00 , -3.29059335914521e-01 ,  6.16893615475952e+00 , -4.47347844239722e+00 ,  9.99278474008528e-01 ,  6.43787379316999e+00 , -5.33336527932189e+00 ,  6.08577675490398e-01 ,  7.20184753921569e+00 , -6.25527269741847e+00 ,  3.57228151664655e+00 ,  6.71098897232734e+00 , -6.92718269135069e+00 ,  4.29605019543175e+00 ,  7.44153376080846e+00 , -6.74694331773750e+00 ,  3.20410100515264e+00 ,  5.52333629677533e+00 , -4.12124855834049e+00 ,  2.28481835255087e+00 ,  6.46471466844129e+00 , -4.84893812150756e+00 ,  3.19460995222533e+00 ,  7.21726047171137e+00 , -4.10135288124348e+00 ,  4.57806099671453e+00 ,  7.29500177042922e+00 ).
+colvars:   Done calculating colvar "fitting"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( -0.27283 , 17.117 , 17.26 , 18.0454 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( -0.27283 , 17.117 , 17.26 , 18.0454 ) to colvar "one".
+colvars: Adding total bias energy: 11.4577
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "main".
+colvars:   Done updating colvar "main".
+colvars:   Updating colvar "fitting".
+colvars:   Done updating colvar "fitting".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( -0.27283 , 17.117 , 17.26 , 18.0454 )
+colvars:   Applying force on main group :
+colvars:   ( -0.0916595 , 0.385373 , -0.477812 )
+colvars:   ( 0.0150295 , 0.0400184 , -0.306499 )
+colvars:   ( -0.0457034 , 0.10274 , 0.0951693 )
+colvars:   ( -0.116514 , 0.307776 , 0.0716229 )
+colvars:   ( -0.0222185 , 0.12069 , -0.217526 )
+colvars:   ( 0.0840762 , -0.224206 , -0.0437986 )
+colvars:   ( 0.00829457 , -0.107094 , 0.312538 )
+colvars:   ( -0.0494376 , 0.0812664 , 0.214316 )
+colvars:   ( 0.0806852 , -0.232666 , 0.0232353 )
+colvars:   ( 0.137447 , -0.473898 , 0.328755 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.0245481 , -0.0992958 , 0.0952841 )
+colvars:   ( 0.0199747 , -0.081967 , 0.0824613 )
+colvars:   ( 0.0265958 , -0.0971382 , 0.0592647 )
+colvars:   ( 0.0124022 , -0.0558563 , 0.0721021 )
+colvars:   ( 0.0125426 , -0.0536514 , 0.06097 )
+colvars:   ( 0.00557809 , -0.035301 , 0.0752954 )
+colvars:   ( -0.00252824 , -0.00852398 , 0.0691518 )
+colvars:   ( -0.00861672 , 0.00902892 , 0.0753132 )
+colvars:   ( -0.002079 , -0.00307426 , 0.0402922 )
+colvars:   ( -0.00577036 , 0.0094684 , 0.0360237 )
+colvars:   ( 0.00274067 , -0.0132274 , 0.0196568 )
+colvars:   ( 0.004099 , -0.0107644 , -0.00858193 )
+colvars:   ( 0.0090873 , -0.0221127 , -0.0264024 )
+colvars:   ( 0.00874092 , -0.0237814 , -0.0148188 )
+colvars:   ( 0.00662479 , -0.0135208 , -0.0301961 )
+colvars:   ( 0.0150747 , -0.0465792 , -0.00211835 )
+colvars:   ( 0.0197662 , -0.0605555 , -0.00496698 )
+colvars:   ( 0.0277007 , -0.0881945 , 0.00706632 )
+colvars:   ( 0.0143203 , -0.0467799 , 0.00864997 )
+colvars:   ( 0.0142676 , -0.0438821 , -0.00286089 )
+colvars:   ( 0.00933659 , -0.0370814 , 0.0333573 )
+colvars:   ( 0.00316602 , -0.0212612 , 0.0478954 )
+colvars:   ( -0.000818031 , -0.015517 , 0.0761074 )
+colvars:   ( -0.00377758 , 0.00401611 , 0.0327739 )
+colvars:   ( -0.00585068 , 0.0110886 , 0.0302569 )
+colvars:   ( -0.00731131 , 0.0177444 , 0.0214388 )
+colvars:   ( -0.0133216 , 0.0406119 , 0.00419 )
+colvars:   ( -0.016326 , 0.0518039 , -0.00342658 )
+colvars:   ( -0.00978873 , 0.0356768 , -0.0214949 )
+colvars:   ( -0.0138344 , 0.0499078 , -0.0282135 )
+colvars:   ( -0.00201044 , 0.0148697 , -0.0361778 )
+colvars:   ( 0.0023345 , 0.00695447 , -0.0599938 )
+colvars:   ( 0.0105822 , -0.0157184 , -0.0729935 )
+colvars:   ( 0.00435756 , -0.000731103 , -0.0542368 )
+colvars:   ( 0.0033271 , 0.00613185 , -0.0695852 )
+colvars:   ( 0.00712721 , -0.0147825 , -0.0314909 )
+colvars:   ( 0.00860672 , -0.0215446 , -0.0224739 )
+colvars:   ( 0.0131213 , -0.0413042 , 0.00135932 )
+colvars:   ( 0.000507929 , 0.00175736 , -0.0140817 )
+colvars:   ( 0.000433168 , 0.00338741 , -0.0199631 )
+colvars:   ( -0.00654536 , 0.0204972 , -0.000228719 )
+colvars:   ( -0.0147607 , 0.0442601 , 0.00775503 )
+colvars:   ( -0.0206262 , 0.057578 , 0.0288183 )
+colvars:   ( -0.0190284 , 0.0631905 , -0.0158331 )
+colvars:   ( -0.0227461 , 0.0751259 , -0.0171988 )
+colvars:   ( -0.0169301 , 0.0724663 , -0.0824968 )
+colvars:   ( -0.0200389 , 0.0866328 , -0.101267 )
+colvars:   ( -0.00864057 , 0.0466423 , -0.0827765 )
+colvars:   ( -0.0186803 , 0.0666376 , -0.0349301 )
+colvars:   ( -0.0224303 , 0.0839057 , -0.0583273 )
+colvars:   ( -0.024504 , 0.0927621 , -0.0683487 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 13.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: colvarmodule::end_of_step(), step = 13.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "main".
+colvars:   End of step for colvar "fitting".
+colvars: ----------------------------------------------------------------------
+colvars: Step 13, atoms_new_colvar_forces = { ( -7.16848023051113e-02 ,  3.03406467638824e-01 , -3.95351133644467e-01 ), (  1.25012248682017e-02 ,  3.14943727627139e-02 , -2.37347290328934e-01 ), ( -4.16044411846218e-02 ,  9.19752550270075e-02 ,  8.65873739393492e-02 ), ( -9.67474317693076e-02 ,  2.47220693613752e-01 ,  6.66558943569052e-02 ), ( -1.90524738522307e-02 ,  9.94289567745098e-02 , -1.69630346467483e-01 ), (  7.07545776624681e-02 , -1.83593734852738e-01 , -3.96086306355424e-02 ), (  1.06290758170036e-02 , -1.00140025421509e-01 ,  2.52544176616428e-01 ), ( -4.08308398476371e-02 ,  5.97218751038243e-02 ,  1.91841739524069e-01 ), (  6.59244950506004e-02 , -1.88406306432059e-01 ,  3.09903758344904e-02 ), (  1.15016863749083e-01 , -3.89991960993715e-01 ,  2.70427575233416e-01 ), (  2.45481445884070e-02 , -9.92958410899460e-02 ,  9.52840930616265e-02 ), (  2.65957911792211e-02 , -9.71382388271649e-02 ,  5.92646586708679e-02 ), (  1.24022347475679e-02 , -5.58563360999198e-02 ,  7.21021236988898e-02 ), (  1.25425974982060e-02 , -5.36513706759085e-02 ,  6.09700270201490e-02 ), (  5.57808745511937e-03 , -3.53009942223408e-02 ,  7.52954309343477e-02 ), ( -8.61672322330427e-03 ,  9.02891576978659e-03 ,  7.53131644443017e-02 ), ( -2.07900302590006e-03 , -3.07425778523136e-03 ,  4.02922287168525e-02 ), ( -5.77036135321706e-03 ,  9.46839655898241e-03 ,  3.60237167170881e-02 ), (  2.74066918054249e-03 , -1.32274107216640e-02 ,  1.96568235606399e-02 ), (  9.08730461783740e-03 , -2.21127046888010e-02 , -2.64023654543353e-02 ), (  8.74092384788639e-03 , -2.37814157636701e-02 , -1.48188371221037e-02 ), (  6.62478995543604e-03 , -1.35207891048719e-02 , -3.01961009405069e-02 ), (  1.50746759309285e-02 , -4.65791626355137e-02 , -2.11834520072256e-03 ), (  2.77006951945339e-02 , -8.81944669602844e-02 ,  7.06632082557573e-03 ), (  1.43202720040025e-02 , -4.67799343049266e-02 ,  8.64996682972771e-03 ), (  1.42676038711970e-02 , -4.38821442318173e-02 , -2.86089251963270e-03 ), (  9.33659139362305e-03 , -3.70814288695834e-02 ,  3.33572802635675e-02 ), ( -8.18030508691844e-04 , -1.55170421736455e-02 ,  7.61073953459294e-02 ), ( -3.77758137799797e-03 ,  4.01610561392807e-03 ,  3.27738837575518e-02 ), ( -5.85068443666083e-03 ,  1.10886119627274e-02 ,  3.02569227489172e-02 ), ( -7.31131086834053e-03 ,  1.77444252210332e-02 ,  2.14388024426093e-02 ), ( -1.63259668292790e-02 ,  5.18039334556752e-02 , -3.42657571196878e-03 ), ( -9.78872925192462e-03 ,  3.56768071899492e-02 , -2.14948856921123e-02 ), ( -1.38343934007992e-02 ,  4.99078327240418e-02 , -2.82134820935630e-02 ), ( -2.01044257050173e-03 ,  1.48696753973150e-02 , -3.61777607784963e-02 ), (  1.05821837722758e-02 , -1.57183863544096e-02 , -7.29934628812077e-02 ), (  4.35756463209935e-03 , -7.31103056545404e-04 , -5.42367928014887e-02 ), (  3.32709631940648e-03 ,  6.13185076270507e-03 , -6.95851912988013e-02 ), (  7.12720782650704e-03 , -1.47825181119657e-02 , -3.14908973687674e-02 ), (  1.31213393285447e-02 , -4.13041633119196e-02 ,  1.35932021834391e-03 ), (  5.07929024846422e-04 ,  1.75736416947850e-03 , -1.40817469322971e-02 ), (  4.33168120790726e-04 ,  3.38741176200941e-03 , -1.99631079092444e-02 ), ( -6.54536392556077e-03 ,  2.04972001762583e-02 , -2.28718574320056e-04 ), ( -2.06261824379717e-02 ,  5.75779688968008e-02 ,  2.88183375108143e-02 ), ( -1.90284464589579e-02 ,  6.31904647620932e-02 , -1.58331227728328e-02 ), ( -2.27460733223221e-02 ,  7.51258762596511e-02 , -1.71988077928391e-02 ), ( -1.69301143808959e-02 ,  7.24663474530252e-02 , -8.24968095319391e-02 ), ( -2.00388592213415e-02 ,  8.66328293638355e-02 , -1.01267035271360e-01 ), ( -8.64057100669298e-03 ,  4.66423398936291e-02 , -8.27764979146890e-02 ), ( -1.86802642125722e-02 ,  6.66376349052638e-02 , -3.49300618005685e-02 ), ( -2.45040168644952e-02 ,  9.27621234713303e-02 , -6.83487328322347e-02 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 13, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 13, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: getnumatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: Executing script function "cv_getnumatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: getnumactiveatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: Executing script function "cv_getnumactiveatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: getnumactiveatomgroups
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: Executing script function "cv_getnumactiveatomgroups"
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 14
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 14, atoms_ids[size = 51] = { 3, 13, 23, 33, 43, 53, 63, 73, 83, 98, 0, 5, 9, 10, 11, 15, 19, 20, 21, 25, 29, 30, 31, 35, 39, 40, 41, 45, 49, 50, 51, 55, 59, 60, 61, 65, 69, 70, 71, 75, 79, 80, 81, 85, 89, 90, 91, 92, 93, 96, 100 }
+colvars: Step 14, atoms_refcount[size = 51] = { 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2 }
+colvars: Step 14, atoms_masses[size = 51] = { 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011 }
+colvars: Step 14, atoms_charges[size = 51] = { -0.1, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, -0.62, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, -0.27 }
+colvars: Step 14, atoms_positions[size = 51] = { (  6.99490061581011e+00 , -5.42360157630610e-01 , -6.14308588468945e-01 ), (  6.17496620147102e+00 , -1.29034863275191e-01 ,  3.17799683741784e+00 ), (  5.22495632009146e+00 ,  3.59002495574057e+00 ,  2.90397050373807e+00 ), (  2.65772755729676e+00 ,  3.05381993126023e+00 , -1.08776995624143e-01 ), (  1.18170920956455e+00 ,  8.57643922704360e-02 ,  1.69186856017838e+00 ), (  8.59224422123319e-01 ,  1.95412223839728e+00 ,  5.03234530392163e+00 ), ( -1.49958086505261e+00 ,  4.54894576871857e+00 ,  3.50552992490835e+00 ), ( -3.74177122190060e+00 ,  1.85364444976336e+00 ,  2.01783839439979e+00 ), ( -3.74870489789953e+00 ,  4.05644189334814e-02 ,  5.45803072342270e+00 ), ( -4.84034674795820e+00 ,  3.19203420614078e+00 ,  7.21953610971923e+00 ), (  8.33116334360793e+00 ,  4.39477087037661e-02 , -7.61500918421403e-01 ), (  7.05458114005209e+00 , -2.03727106976173e+00 , -9.62566843483470e-01 ), (  6.19027894305835e+00 , -3.23495777589509e-01 ,  6.97549554696518e-01 ), (  4.99074674203511e+00 , -1.84366145867377e-01 ,  7.07419037196865e-01 ), (  6.88460681773507e+00 , -2.66517858372762e-01 ,  1.86528994999245e+00 ), (  7.09377540868788e+00 , -3.48370835039685e-01 ,  4.28205839060069e+00 ), (  5.27751466237441e+00 ,  1.10937558064914e+00 ,  3.32363680754420e+00 ), (  4.12453864467047e+00 ,  1.03937442782306e+00 ,  3.65097128324980e+00 ), (  5.86272690044328e+00 ,  2.24692083190040e+00 ,  2.99768492213417e+00 ), (  6.33091978237007e+00 ,  4.52096768040212e+00 ,  2.41821103901963e+00 ), (  3.90761621876802e+00 ,  3.73578159682565e+00 ,  2.03522239497112e+00 ), (  2.82330457546162e+00 ,  4.13981477813848e+00 ,  2.51532985958354e+00 ), (  3.89416647381658e+00 ,  3.24118648160104e+00 ,  7.39605332339851e-01 ), (  3.03211776564529e+00 ,  2.72226697682203e+00 , -1.54854853850668e+00 ), (  1.57487207218836e+00 ,  2.19428998139883e+00 ,  5.10135411521915e-01 ), (  4.20860454576299e-01 ,  2.52281782410172e+00 ,  5.28170965223165e-01 ), (  1.99838997932447e+00 ,  1.00556662091938e+00 ,  1.07703287425697e+00 ), (  2.02617697461607e+00 , -1.13306885731637e+00 ,  2.00642939765765e+00 ), (  5.51915626011207e-01 ,  6.08745096623944e-01 ,  2.93019769913529e+00 ), ( -6.39290370058285e-01 ,  3.51333164160600e-01 ,  3.16901512968674e+00 ), (  1.32663559315063e+00 ,  1.34357574942865e+00 ,  3.82662921993073e+00 ), (  2.03445340169394e+00 ,  2.63327884666313e+00 ,  5.64387509497762e+00 ), ( -3.45769822309295e-01 ,  2.91667891796598e+00 ,  4.97225631884736e+00 ), ( -1.15569576811500e+00 ,  3.05317255996454e+00 ,  5.90205636181501e+00 ), ( -4.77716129078488e-01 ,  3.60392023334417e+00 ,  3.84670657033782e+00 ), ( -7.17810547523736e-01 ,  5.40260261678702e+00 ,  2.44567503399824e+00 ), ( -2.77153403087914e+00 ,  3.87482349853510e+00 ,  2.91551027582010e+00 ), ( -3.82728195984711e+00 ,  4.47331610809974e+00 ,  2.82496481780449e+00 ), ( -2.60574731041817e+00 ,  2.65266821153607e+00 ,  2.44381920940532e+00 ), ( -3.41207064731492e+00 ,  8.70740942561903e-01 ,  9.17701848250672e-01 ), ( -4.31054425368226e+00 ,  1.06511444750761e+00 ,  3.24399122095485e+00 ), ( -5.52387237628445e+00 ,  8.61409412304628e-01 ,  3.33033486127710e+00 ), ( -3.40565034588127e+00 ,  6.72455056412069e-01 ,  4.15857012002288e+00 ), ( -2.38241107657785e+00 , -3.23121881461259e-01 ,  6.17120868209903e+00 ), ( -4.47207562252774e+00 ,  1.00120276040718e+00 ,  6.44033511033762e+00 ), ( -5.33681313389437e+00 ,  6.07726941027010e-01 ,  7.20486579772620e+00 ), ( -6.24766957296722e+00 ,  3.57589869924785e+00 ,  6.71305245105322e+00 ), ( -6.93199973588589e+00 ,  4.29682862468306e+00 ,  7.44681231433096e+00 ), ( -6.74894105220994e+00 ,  3.20215487144196e+00 ,  5.52230375929670e+00 ), ( -4.12460169523711e+00 ,  2.27835697982533e+00 ,  6.45775251038685e+00 ), ( -4.10303199435416e+00 ,  4.58343649989354e+00 ,  7.29551904344732e+00 ) }
+colvars: Step 14, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 14, atom_groups_ids[size = 0] = 
+colvars: Step 14, atom_groups_refcount[size = 0] = 
+colvars: Step 14, atom_groups_masses[size = 0] = 
+colvars: Step 14, atom_groups_charges[size = 0] = 
+colvars: Step 14, atom_groups_coms[size = 0] = 
+colvars: Step 14, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 14, volmaps_ids[size = 0] = 
+colvars: Step 14, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 14
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   [1/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = main, cvc = 0
+colvars:   Calculating colvar components.
+colvars:   [2/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = fitting, cvc = 0
+colvars:   Calculating colvar "fitting", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar "main", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:     Colvar component no. 1 within colvar "one" has value (  9.99724444151772e-01 ,  1.61728123725341e-02 ,  1.20140419196446e-02 , -1.20473524952834e-02 ).
+colvars:   Calculating gradients of colvar "one".
+colvars:     Calculating fit gradients.
+colvars:     Colvar component no. 1 within colvar "main" has value (  6.99490061581011e+00 , -5.42360157630610e-01 , -6.14308588468945e-01 ,  6.17496620147102e+00 , -1.29034863275191e-01 ,  3.17799683741784e+00 ,  5.22495632009146e+00 ,  3.59002495574057e+00 ,  2.90397050373807e+00 ,  2.65772755729676e+00 ,  3.05381993126023e+00 , -1.08776995624143e-01 ,  1.18170920956455e+00 ,  8.57643922704360e-02 ,  1.69186856017838e+00 ,  8.59224422123319e-01 ,  1.95412223839728e+00 ,  5.03234530392163e+00 , -1.49958086505261e+00 ,  4.54894576871857e+00 ,  3.50552992490835e+00 , -3.74177122190060e+00 ,  1.85364444976336e+00 ,  2.01783839439979e+00 , -3.74870489789953e+00 ,  4.05644189334814e-02 ,  5.45803072342270e+00 , -4.84034674795820e+00 ,  3.19203420614078e+00 ,  7.21953610971923e+00 ).
+colvars:   Calculating gradients of colvar "main".
+colvars:     Done calculating gradients of colvar "main".
+colvars:   Done calculating colvar "main".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Colvar component no. 1 within colvar "fitting" has value (  8.33116334360793e+00 ,  4.39477087037661e-02 , -7.61500918421403e-01 ,  6.99490061581011e+00 , -5.42360157630610e-01 , -6.14308588468945e-01 ,  7.05458114005209e+00 , -2.03727106976173e+00 , -9.62566843483470e-01 ,  6.19027894305835e+00 , -3.23495777589509e-01 ,  6.97549554696518e-01 ,  4.99074674203511e+00 , -1.84366145867377e-01 ,  7.07419037196865e-01 ,  6.88460681773507e+00 , -2.66517858372762e-01 ,  1.86528994999245e+00 ,  6.17496620147102e+00 , -1.29034863275191e-01 ,  3.17799683741784e+00 ,  7.09377540868788e+00 , -3.48370835039685e-01 ,  4.28205839060069e+00 ,  5.27751466237441e+00 ,  1.10937558064914e+00 ,  3.32363680754420e+00 ,  4.12453864467047e+00 ,  1.03937442782306e+00 ,  3.65097128324980e+00 ,  5.86272690044328e+00 ,  2.24692083190040e+00 ,  2.99768492213417e+00 ,  5.22495632009146e+00 ,  3.59002495574057e+00 ,  2.90397050373807e+00 ,  6.33091978237007e+00 ,  4.52096768040212e+00 ,  2.41821103901963e+00 ,  3.90761621876802e+00 ,  3.73578159682565e+00 ,  2.03522239497112e+00 ,  2.82330457546162e+00 ,  4.13981477813848e+00 ,  2.51532985958354e+00 ,  3.89416647381658e+00 ,  3.24118648160104e+00 ,  7.39605332339851e-01 ,  2.65772755729676e+00 ,  3.05381993126023e+00 , -1.08776995624143e-01 ,  3.03211776564529e+00 ,  2.72226697682203e+00 , -1.54854853850668e+00 ,  1.57487207218836e+00 ,  2.19428998139883e+00 ,  5.10135411521915e-01 ,  4.20860454576299e-01 ,  2.52281782410172e+00 ,  5.28170965223165e-01 ,  1.99838997932447e+00 ,  1.00556662091938e+00 ,  1.07703287425697e+00 ,  1.18170920956455e+00 ,  8.57643922704360e-02 ,  1.69186856017838e+00 ,  2.02617697461607e+00 , -1.13306885731637e+00 ,  2.00642939765765e+00 ,  5.51915626011207e-01 ,  6.08745096623944e-01 ,  2.93019769913529e+00 , -6.39290370058285e-01 ,  3.51333164160600e-01 ,  3.16901512968674e+00 ,  1.32663559315063e+00 ,  1.34357574942865e+00 ,  3.82662921993073e+00 ,  8.59224422123319e-01 ,  1.95412223839728e+00 ,  5.03234530392163e+00 ,  2.03445340169394e+00 ,  2.63327884666313e+00 ,  5.64387509497762e+00 , -3.45769822309295e-01 ,  2.91667891796598e+00 ,  4.97225631884736e+00 , -1.15569576811500e+00 ,  3.05317255996454e+00 ,  5.90205636181501e+00 , -4.77716129078488e-01 ,  3.60392023334417e+00 ,  3.84670657033782e+00 , -1.49958086505261e+00 ,  4.54894576871857e+00 ,  3.50552992490835e+00 , -7.17810547523736e-01 ,  5.40260261678702e+00 ,  2.44567503399824e+00 , -2.77153403087914e+00 ,  3.87482349853510e+00 ,  2.91551027582010e+00 , -3.82728195984711e+00 ,  4.47331610809974e+00 ,  2.82496481780449e+00 , -2.60574731041817e+00 ,  2.65266821153607e+00 ,  2.44381920940532e+00 , -3.74177122190060e+00 ,  1.85364444976336e+00 ,  2.01783839439979e+00 , -3.41207064731492e+00 ,  8.70740942561903e-01 ,  9.17701848250672e-01 , -4.31054425368226e+00 ,  1.06511444750761e+00 ,  3.24399122095485e+00 , -5.52387237628445e+00 ,  8.61409412304628e-01 ,  3.33033486127710e+00 , -3.40565034588127e+00 ,  6.72455056412069e-01 ,  4.15857012002288e+00 , -3.74870489789953e+00 ,  4.05644189334814e-02 ,  5.45803072342270e+00 , -2.38241107657785e+00 , -3.23121881461259e-01 ,  6.17120868209903e+00 , -4.47207562252774e+00 ,  1.00120276040718e+00 ,  6.44033511033762e+00 , -5.33681313389437e+00 ,  6.07726941027010e-01 ,  7.20486579772620e+00 , -6.24766957296722e+00 ,  3.57589869924785e+00 ,  6.71305245105322e+00 , -6.93199973588589e+00 ,  4.29682862468306e+00 ,  7.44681231433096e+00 , -6.74894105220994e+00 ,  3.20215487144196e+00 ,  5.52230375929670e+00 , -4.12460169523711e+00 ,  2.27835697982533e+00 ,  6.45775251038685e+00 , -4.84034674795820e+00 ,  3.19203420614078e+00 ,  7.21953610971923e+00 , -4.10303199435416e+00 ,  4.58343649989354e+00 ,  7.29551904344732e+00 ).
+colvars:   Calculating gradients of colvar "fitting".
+colvars:     Done calculating gradients of colvar "fitting".
+colvars:   Done calculating colvar "fitting".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value (  9.99724444151772e-01 ,  1.61728123725341e-02 ,  1.20140419196446e-02 , -1.20473524952834e-02 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "main"'s properties.
+colvars:   Colvar "main" has value (  6.99490061581011e+00 , -5.42360157630610e-01 , -6.14308588468945e-01 ,  6.17496620147102e+00 , -1.29034863275191e-01 ,  3.17799683741784e+00 ,  5.22495632009146e+00 ,  3.59002495574057e+00 ,  2.90397050373807e+00 ,  2.65772755729676e+00 ,  3.05381993126023e+00 , -1.08776995624143e-01 ,  1.18170920956455e+00 ,  8.57643922704360e-02 ,  1.69186856017838e+00 ,  8.59224422123319e-01 ,  1.95412223839728e+00 ,  5.03234530392163e+00 , -1.49958086505261e+00 ,  4.54894576871857e+00 ,  3.50552992490835e+00 , -3.74177122190060e+00 ,  1.85364444976336e+00 ,  2.01783839439979e+00 , -3.74870489789953e+00 ,  4.05644189334814e-02 ,  5.45803072342270e+00 , -4.84034674795820e+00 ,  3.19203420614078e+00 ,  7.21953610971923e+00 ).
+colvars:   Done calculating colvar "main"'s properties.
+colvars:   Calculating colvar "fitting"'s properties.
+colvars:   Colvar "fitting" has value (  8.33116334360793e+00 ,  4.39477087037661e-02 , -7.61500918421403e-01 ,  6.99490061581011e+00 , -5.42360157630610e-01 , -6.14308588468945e-01 ,  7.05458114005209e+00 , -2.03727106976173e+00 , -9.62566843483470e-01 ,  6.19027894305835e+00 , -3.23495777589509e-01 ,  6.97549554696518e-01 ,  4.99074674203511e+00 , -1.84366145867377e-01 ,  7.07419037196865e-01 ,  6.88460681773507e+00 , -2.66517858372762e-01 ,  1.86528994999245e+00 ,  6.17496620147102e+00 , -1.29034863275191e-01 ,  3.17799683741784e+00 ,  7.09377540868788e+00 , -3.48370835039685e-01 ,  4.28205839060069e+00 ,  5.27751466237441e+00 ,  1.10937558064914e+00 ,  3.32363680754420e+00 ,  4.12453864467047e+00 ,  1.03937442782306e+00 ,  3.65097128324980e+00 ,  5.86272690044328e+00 ,  2.24692083190040e+00 ,  2.99768492213417e+00 ,  5.22495632009146e+00 ,  3.59002495574057e+00 ,  2.90397050373807e+00 ,  6.33091978237007e+00 ,  4.52096768040212e+00 ,  2.41821103901963e+00 ,  3.90761621876802e+00 ,  3.73578159682565e+00 ,  2.03522239497112e+00 ,  2.82330457546162e+00 ,  4.13981477813848e+00 ,  2.51532985958354e+00 ,  3.89416647381658e+00 ,  3.24118648160104e+00 ,  7.39605332339851e-01 ,  2.65772755729676e+00 ,  3.05381993126023e+00 , -1.08776995624143e-01 ,  3.03211776564529e+00 ,  2.72226697682203e+00 , -1.54854853850668e+00 ,  1.57487207218836e+00 ,  2.19428998139883e+00 ,  5.10135411521915e-01 ,  4.20860454576299e-01 ,  2.52281782410172e+00 ,  5.28170965223165e-01 ,  1.99838997932447e+00 ,  1.00556662091938e+00 ,  1.07703287425697e+00 ,  1.18170920956455e+00 ,  8.57643922704360e-02 ,  1.69186856017838e+00 ,  2.02617697461607e+00 , -1.13306885731637e+00 ,  2.00642939765765e+00 ,  5.51915626011207e-01 ,  6.08745096623944e-01 ,  2.93019769913529e+00 , -6.39290370058285e-01 ,  3.51333164160600e-01 ,  3.16901512968674e+00 ,  1.32663559315063e+00 ,  1.34357574942865e+00 ,  3.82662921993073e+00 ,  8.59224422123319e-01 ,  1.95412223839728e+00 ,  5.03234530392163e+00 ,  2.03445340169394e+00 ,  2.63327884666313e+00 ,  5.64387509497762e+00 , -3.45769822309295e-01 ,  2.91667891796598e+00 ,  4.97225631884736e+00 , -1.15569576811500e+00 ,  3.05317255996454e+00 ,  5.90205636181501e+00 , -4.77716129078488e-01 ,  3.60392023334417e+00 ,  3.84670657033782e+00 , -1.49958086505261e+00 ,  4.54894576871857e+00 ,  3.50552992490835e+00 , -7.17810547523736e-01 ,  5.40260261678702e+00 ,  2.44567503399824e+00 , -2.77153403087914e+00 ,  3.87482349853510e+00 ,  2.91551027582010e+00 , -3.82728195984711e+00 ,  4.47331610809974e+00 ,  2.82496481780449e+00 , -2.60574731041817e+00 ,  2.65266821153607e+00 ,  2.44381920940532e+00 , -3.74177122190060e+00 ,  1.85364444976336e+00 ,  2.01783839439979e+00 , -3.41207064731492e+00 ,  8.70740942561903e-01 ,  9.17701848250672e-01 , -4.31054425368226e+00 ,  1.06511444750761e+00 ,  3.24399122095485e+00 , -5.52387237628445e+00 ,  8.61409412304628e-01 ,  3.33033486127710e+00 , -3.40565034588127e+00 ,  6.72455056412069e-01 ,  4.15857012002288e+00 , -3.74870489789953e+00 ,  4.05644189334814e-02 ,  5.45803072342270e+00 , -2.38241107657785e+00 , -3.23121881461259e-01 ,  6.17120868209903e+00 , -4.47207562252774e+00 ,  1.00120276040718e+00 ,  6.44033511033762e+00 , -5.33681313389437e+00 ,  6.07726941027010e-01 ,  7.20486579772620e+00 , -6.24766957296722e+00 ,  3.57589869924785e+00 ,  6.71305245105322e+00 , -6.93199973588589e+00 ,  4.29682862468306e+00 ,  7.44681231433096e+00 , -6.74894105220994e+00 ,  3.20215487144196e+00 ,  5.52230375929670e+00 , -4.12460169523711e+00 ,  2.27835697982533e+00 ,  6.45775251038685e+00 , -4.84034674795820e+00 ,  3.19203420614078e+00 ,  7.21953610971923e+00 , -4.10303199435416e+00 ,  4.58343649989354e+00 ,  7.29551904344732e+00 ).
+colvars:   Done calculating colvar "fitting"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( -0.267298 , 17.1331 , 17.2664 , 18.0375 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( -0.267298 , 17.1331 , 17.2664 , 18.0375 ) to colvar "one".
+colvars: Adding total bias energy: 11.4636
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "main".
+colvars:   Done updating colvar "main".
+colvars:   Updating colvar "fitting".
+colvars:   Done updating colvar "fitting".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( -0.267298 , 17.1331 , 17.2664 , 18.0375 )
+colvars:   Applying force on main group :
+colvars:   ( -0.091704 , 0.385387 , -0.478767 )
+colvars:   ( 0.0150746 , 0.0395461 , -0.3067 )
+colvars:   ( -0.0457305 , 0.102903 , 0.0956478 )
+colvars:   ( -0.116616 , 0.308438 , 0.0715138 )
+colvars:   ( -0.0222311 , 0.120675 , -0.218125 )
+colvars:   ( 0.0841532 , -0.224706 , -0.0436286 )
+colvars:   ( 0.00828513 , -0.106883 , 0.313175 )
+colvars:   ( -0.0495078 , 0.0818492 , 0.214242 )
+colvars:   ( 0.0807368 , -0.232924 , 0.0230906 )
+colvars:   ( 0.13754 , -0.474285 , 0.329552 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.0245857 , -0.0993029 , 0.0953971 )
+colvars:   ( 0.020001 , -0.0819523 , 0.0825574 )
+colvars:   ( 0.026615 , -0.0971399 , 0.0593436 )
+colvars:   ( 0.0124217 , -0.0558279 , 0.0721817 )
+colvars:   ( 0.0125617 , -0.0536376 , 0.0610393 )
+colvars:   ( 0.00559176 , -0.0352437 , 0.0753719 )
+colvars:   ( -0.00252062 , -0.00844891 , 0.0692154 )
+colvars:   ( -0.00861469 , 0.00913574 , 0.075377 )
+colvars:   ( -0.00208037 , -0.00301168 , 0.0403281 )
+colvars:   ( -0.00577204 , 0.00952933 , 0.0360526 )
+colvars:   ( 0.00273197 , -0.013175 , 0.0196765 )
+colvars:   ( 0.00408175 , -0.0107258 , -0.00858852 )
+colvars:   ( 0.00906243 , -0.0220796 , -0.0264225 )
+colvars:   ( 0.00872881 , -0.0237719 , -0.014827 )
+colvars:   ( 0.00660837 , -0.0135173 , -0.0302208 )
+colvars:   ( 0.0150722 , -0.0465881 , -0.00210846 )
+colvars:   ( 0.0197698 , -0.0605919 , -0.00495532 )
+colvars:   ( 0.0277133 , -0.0882493 , 0.00709659 )
+colvars:   ( 0.0143299 , -0.046811 , 0.00867063 )
+colvars:   ( 0.0142766 , -0.0439273 , -0.00285112 )
+colvars:   ( 0.00935179 , -0.037091 , 0.0333977 )
+colvars:   ( 0.00318628 , -0.0212609 , 0.047945 )
+colvars:   ( -0.000791477 , -0.0154934 , 0.0761808 )
+colvars:   ( -0.00376611 , 0.00402928 , 0.0328028 )
+colvars:   ( -0.00583737 , 0.0110943 , 0.030282 )
+colvars:   ( -0.00730986 , 0.0177765 , 0.0214531 )
+colvars:   ( -0.0133298 , 0.0406555 , 0.00418232 )
+colvars:   ( -0.0163437 , 0.0518698 , -0.00344484 )
+colvars:   ( -0.00980173 , 0.0356965 , -0.0215243 )
+colvars:   ( -0.0138492 , 0.0499274 , -0.0282526 )
+colvars:   ( -0.0020254 , 0.014868 , -0.0362149 )
+colvars:   ( 0.00231569 , 0.00692764 , -0.0600501 )
+colvars:   ( 0.0105609 , -0.0157629 , -0.0730556 )
+colvars:   ( 0.00434725 , -0.00077849 , -0.0542852 )
+colvars:   ( 0.00331347 , 0.00607436 , -0.0696491 )
+colvars:   ( 0.00712817 , -0.0148361 , -0.0315145 )
+colvars:   ( 0.00861671 , -0.0216152 , -0.0224869 )
+colvars:   ( 0.0131428 , -0.0413818 , 0.00137347 )
+colvars:   ( 0.000519065 , 0.00170212 , -0.0140933 )
+colvars:   ( 0.00044617 , 0.00331813 , -0.01998 )
+colvars:   ( -0.00653542 , 0.0204715 , -0.000233128 )
+colvars:   ( -0.0147505 , 0.0442522 , 0.00775152 )
+colvars:   ( -0.0206146 , 0.0576006 , 0.02883 )
+colvars:   ( -0.0190288 , 0.0631867 , -0.0158633 )
+colvars:   ( -0.0227456 , 0.0751208 , -0.0172332 )
+colvars:   ( -0.0169546 , 0.0724432 , -0.0825903 )
+colvars:   ( -0.0200709 , 0.0866103 , -0.101381 )
+colvars:   ( -0.00865928 , 0.0465932 , -0.082863 )
+colvars:   ( -0.018691 , 0.0666396 , -0.034979 )
+colvars:   ( -0.0224517 , 0.0839118 , -0.0584022 )
+colvars:   ( -0.0245354 , 0.0927874 , -0.0684358 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 14.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: colvarmodule::end_of_step(), step = 14.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "main".
+colvars:   End of step for colvar "fitting".
+colvars: ----------------------------------------------------------------------
+colvars: Step 14, atoms_new_colvar_forces = { ( -7.17030729248560e-02 ,  3.03434412847935e-01 , -3.96209881834245e-01 ), (  1.25539674912846e-02 ,  3.10971748466752e-02 , -2.37484688240301e-01 ), ( -4.16487740410050e-02 ,  9.21772717626605e-02 ,  8.70592462212863e-02 ), ( -9.68465681352754e-02 ,  2.47846407485462e-01 ,  6.65584771335486e-02 ), ( -1.90448258776952e-02 ,  9.94144511414791e-02 , -1.70179970081159e-01 ), (  7.08234560023367e-02 , -1.84050882202746e-01 , -3.94462726906446e-02 ), (  1.06008164335397e-02 , -9.99558236220789e-02 ,  2.53124929639883e-01 ), ( -4.08911448281357e-02 ,  6.02339263019856e-02 ,  1.91754774692143e-01 ), (  6.59863081703112e-02 , -1.88672016902237e-01 ,  3.08421610939229e-02 ), (  1.15088456013817e-01 , -3.90372791027753e-01 ,  2.71149704495937e-01 ), (  2.45856886529822e-02 , -9.93029314643077e-02 ,  9.53970980947032e-02 ), (  2.66150021200131e-02 , -9.71398604141635e-02 ,  5.93436150137355e-02 ), (  1.24217001709229e-02 , -5.58279443000605e-02 ,  7.21817026324729e-02 ), (  1.25617262932672e-02 , -5.36376273244229e-02 ,  6.10392612117306e-02 ), (  5.59176317587432e-03 , -3.52437222501083e-02 ,  7.53718830903424e-02 ), ( -8.61469376918818e-03 ,  9.13573878138332e-03 ,  7.53769537257818e-02 ), ( -2.08036764354214e-03 , -3.01168138675438e-03 ,  4.03281283495174e-02 ), ( -5.77204210497506e-03 ,  9.52933492292573e-03 ,  3.60526155123662e-02 ), (  2.73196767940916e-03 , -1.31749730390552e-02 ,  1.96764929056506e-02 ), (  9.06243454595903e-03 , -2.20795588291178e-02 , -2.64224504586307e-02 ), (  8.72881036570473e-03 , -2.37719186216426e-02 , -1.48269814368021e-02 ), (  6.60837365683509e-03 , -1.35173489297917e-02 , -3.02208077794285e-02 ), (  1.50722263329384e-02 , -4.65880566497031e-02 , -2.10846056423043e-03 ), (  2.77132714691932e-02 , -8.82492552943065e-02 ,  7.09658509678953e-03 ), (  1.43298786671376e-02 , -4.68110431832540e-02 ,  8.67062510312127e-03 ), (  1.42765588857720e-02 , -4.39272648779111e-02 , -2.85112288428024e-03 ), (  9.35178577309465e-03 , -3.70910423075215e-02 ,  3.33976601877557e-02 ), ( -7.91476888628810e-04 , -1.54934024438347e-02 ,  7.61808486456305e-02 ), ( -3.76611455213548e-03 ,  4.02928451363874e-03 ,  3.28027615403106e-02 ), ( -5.83737261763688e-03 ,  1.10943335602030e-02 ,  3.02819747857202e-02 ), ( -7.30985707112403e-03 ,  1.77764718021673e-02 ,  2.14531452840506e-02 ), ( -1.63437274011271e-02 ,  5.18698487860540e-02 , -3.44483737933499e-03 ), ( -9.80172955653648e-03 ,  3.56965236015377e-02 , -2.15242878391028e-02 ), ( -1.38491829664301e-02 ,  4.99274418679334e-02 , -2.82526227196997e-02 ), ( -2.02539614964378e-03 ,  1.48679519023049e-02 , -3.62148591869112e-02 ), (  1.05608512952179e-02 , -1.57629483249763e-02 , -7.30555800588351e-02 ), (  4.34725410231149e-03 , -7.78490150777871e-04 , -5.42851718364163e-02 ), (  3.31346888814621e-03 ,  6.07435944700226e-03 , -6.96491258062289e-02 ), (  7.12817424489928e-03 , -1.48360902169562e-02 , -3.15145377778368e-02 ), (  1.31428212464034e-02 , -4.13817917713363e-02 ,  1.37346881309776e-03 ), (  5.19064722109667e-04 ,  1.70212341462858e-03 , -1.40933202424561e-02 ), (  4.46170100063452e-04 ,  3.31812885537241e-03 , -1.99800460475654e-02 ), ( -6.53542118172565e-03 ,  2.04714903649538e-02 , -2.33128257942889e-04 ), ( -2.06146479410913e-02 ,  5.76006473823990e-02 ,  2.88299600818957e-02 ), ( -1.90288349421176e-02 ,  6.31867488549733e-02 , -1.58633007683796e-02 ), ( -2.27455548385216e-02 ,  7.51207571365791e-02 , -1.72331583835215e-02 ), ( -1.69545518180850e-02 ,  7.24431631875390e-02 , -8.25902995953081e-02 ), ( -2.00709479746416e-02 ,  8.66102831783137e-02 , -1.01381424086626e-01 ), ( -8.65927776259550e-03 ,  4.65932132315996e-02 , -8.28629606271324e-02 ), ( -1.86910394658317e-02 ,  6.66395860461118e-02 , -3.49789572629907e-02 ), ( -2.45353740469984e-02 ,  9.27873903110001e-02 , -6.84358195053828e-02 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 14, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 14, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: getnumatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: Executing script function "cv_getnumatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: getnumactiveatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: Executing script function "cv_getnumactiveatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: getnumactiveatomgroups
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: Executing script function "cv_getnumactiveatomgroups"
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 15
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 15, atoms_ids[size = 51] = { 3, 13, 23, 33, 43, 53, 63, 73, 83, 98, 0, 5, 9, 10, 11, 15, 19, 20, 21, 25, 29, 30, 31, 35, 39, 40, 41, 45, 49, 50, 51, 55, 59, 60, 61, 65, 69, 70, 71, 75, 79, 80, 81, 85, 89, 90, 91, 92, 93, 96, 100 }
+colvars: Step 15, atoms_refcount[size = 51] = { 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2 }
+colvars: Step 15, atoms_masses[size = 51] = { 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011 }
+colvars: Step 15, atoms_charges[size = 51] = { -0.1, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, -0.62, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, -0.27 }
+colvars: Step 15, atoms_positions[size = 51] = { (  6.99183154385133e+00 , -5.44358407275899e-01 , -6.08476599276329e-01 ), (  6.17357895837486e+00 , -1.33734006382249e-01 ,  3.18581550860587e+00 ), (  5.22911193926279e+00 ,  3.58815752903411e+00 ,  2.90782650579299e+00 ), (  2.65469358211235e+00 ,  3.04167836103619e+00 , -1.09016024960709e-01 ), (  1.18066903580826e+00 ,  9.45633720039159e-02 ,  1.69197619136043e+00 ), (  8.57403213759460e-01 ,  1.95922914070898e+00 ,  5.02986943009881e+00 ), ( -1.50359103735193e+00 ,  4.54794059322705e+00 ,  3.49601502631612e+00 ), ( -3.74790047958566e+00 ,  1.84170874811414e+00 ,  2.01268749950401e+00 ), ( -3.74037993756623e+00 ,  3.73480401968944e-02 ,  5.45181495688655e+00 ), ( -4.83239914292510e+00 ,  3.19077902790410e+00 ,  7.22246575850802e+00 ), (  8.32635127361166e+00 ,  4.35764790714774e-02 , -7.60016835324669e-01 ), (  7.05520442317257e+00 , -2.03960278492555e+00 , -9.57376117184421e-01 ), (  6.18189775809451e+00 , -3.32614315339561e-01 ,  7.01295030192732e-01 ), (  4.98989980581151e+00 , -1.80517456442876e-01 ,  7.11350124858682e-01 ), (  6.88047170064052e+00 , -2.66086412954660e-01 ,  1.87160732594854e+00 ), (  7.08712204382820e+00 , -3.50765374436027e-01 ,  4.28404816268163e+00 ), (  5.27856572545349e+00 ,  1.10777196018606e+00 ,  3.32706930408318e+00 ), (  4.12781897396638e+00 ,  1.03644463364765e+00 ,  3.65518164368494e+00 ), (  5.85851860231635e+00 ,  2.24563577313053e+00 ,  2.99731369772199e+00 ), (  6.32899434808593e+00 ,  4.51529975473887e+00 ,  2.41036930647296e+00 ), (  3.90499306271619e+00 ,  3.73243338127268e+00 ,  2.03731973177092e+00 ), (  2.81537517253318e+00 ,  4.14375005695599e+00 ,  2.51100787848660e+00 ), (  3.90387299938054e+00 ,  3.24162450037440e+00 ,  7.37047797774404e-01 ), (  3.03297416461474e+00 ,  2.72139515579073e+00 , -1.53995362825764e+00 ), (  1.57924198261769e+00 ,  2.19639600593675e+00 ,  4.97142746576540e-01 ), (  4.13328935689060e-01 ,  2.53275396870261e+00 ,  5.25546331992242e-01 ), (  2.00609575590436e+00 ,  1.01077201344322e+00 ,  1.07883222207232e+00 ), (  2.02851196991083e+00 , -1.12741504982865e+00 ,  2.00570822345668e+00 ), (  5.53855305847925e-01 ,  6.08313137958777e-01 ,  2.92847949220044e+00 ), ( -6.33055755981356e-01 ,  3.50478236385176e-01 ,  3.16759396183161e+00 ), (  1.32655887871883e+00 ,  1.34472105957234e+00 ,  3.82039491740261e+00 ), (  2.03937187759238e+00 ,  2.64137454646899e+00 ,  5.64912840301240e+00 ), ( -3.43030173361580e-01 ,  2.91656694364547e+00 ,  4.97056334403495e+00 ), ( -1.15293900897184e+00 ,  3.05530454759201e+00 ,  5.90031156072606e+00 ), ( -4.83923377588040e-01 ,  3.59063202931153e+00 ,  3.84755793023603e+00 ), ( -7.13415321805456e-01 ,  5.40458857719122e+00 ,  2.44965009217448e+00 ), ( -2.77238450147497e+00 ,  3.87395374886038e+00 ,  2.91322248133724e+00 ), ( -3.82487201597931e+00 ,  4.47957488512988e+00 ,  2.82278791909791e+00 ), ( -2.60774318615234e+00 ,  2.65978057028373e+00 ,  2.43735720568213e+00 ), ( -3.40919906111614e+00 ,  8.75913690721619e-01 ,  9.09729350034710e-01 ), ( -4.31581737347933e+00 ,  1.06540428755406e+00 ,  3.23922314940398e+00 ), ( -5.51912528036329e+00 ,  8.54484913137518e-01 ,  3.32978236722534e+00 ), ( -3.39778456102664e+00 ,  6.75666337977415e-01 ,  4.16738585358625e+00 ), ( -2.38290213212964e+00 , -3.18712087726498e-01 ,  6.17288759969147e+00 ), ( -4.47030125848173e+00 ,  1.00239125344919e+00 ,  6.44221024485433e+00 ), ( -5.34051941543057e+00 ,  6.06582726361717e-01 ,  7.20789024840508e+00 ), ( -6.24111254824546e+00 ,  3.57991647287209e+00 ,  6.71564086599947e+00 ), ( -6.93696224601118e+00 ,  4.29761968503124e+00 ,  7.45219714608187e+00 ), ( -6.75046447637097e+00 ,  3.19978708919086e+00 ,  5.52063391740069e+00 ), ( -4.12715435016055e+00 ,  2.27169564273842e+00 ,  6.45007850949607e+00 ), ( -4.10409412111135e+00 ,  4.58688253264141e+00 ,  7.29506315485613e+00 ) }
+colvars: Step 15, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 15, atom_groups_ids[size = 0] = 
+colvars: Step 15, atom_groups_refcount[size = 0] = 
+colvars: Step 15, atom_groups_masses[size = 0] = 
+colvars: Step 15, atom_groups_charges[size = 0] = 
+colvars: Step 15, atom_groups_coms[size = 0] = 
+colvars: Step 15, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 15, volmaps_ids[size = 0] = 
+colvars: Step 15, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 15
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   [1/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = main, cvc = 0
+colvars:   [2/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = fitting, cvc = 0
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar "main", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar "fitting", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:     Colvar component no. 1 within colvar "main" has value (  6.99183154385133e+00 , -5.44358407275899e-01 , -6.08476599276329e-01 ,  6.17357895837486e+00 , -1.33734006382249e-01 ,  3.18581550860587e+00 ,  5.22911193926279e+00 ,  3.58815752903411e+00 ,  2.90782650579299e+00 ,  2.65469358211235e+00 ,  3.04167836103619e+00 , -1.09016024960709e-01 ,  1.18066903580826e+00 ,  9.45633720039159e-02 ,  1.69197619136043e+00 ,  8.57403213759460e-01 ,  1.95922914070898e+00 ,  5.02986943009881e+00 , -1.50359103735193e+00 ,  4.54794059322705e+00 ,  3.49601502631612e+00 , -3.74790047958566e+00 ,  1.84170874811414e+00 ,  2.01268749950401e+00 , -3.74037993756623e+00 ,  3.73480401968944e-02 ,  5.45181495688655e+00 , -4.83239914292510e+00 ,  3.19077902790410e+00 ,  7.22246575850802e+00 ).
+colvars:   Calculating gradients of colvar "main".
+colvars:     Done calculating gradients of colvar "main".
+colvars:   Done calculating colvar "main".
+colvars:     Colvar component no. 1 within colvar "one" has value (  9.99735732840256e-01 ,  1.57202526155577e-02 ,  1.18858573400358e-02 , -1.18348863683821e-02 ).
+colvars:   Calculating gradients of colvar "one".
+colvars:     Calculating fit gradients.
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Colvar component no. 1 within colvar "fitting" has value (  8.32635127361166e+00 ,  4.35764790714774e-02 , -7.60016835324669e-01 ,  6.99183154385133e+00 , -5.44358407275899e-01 , -6.08476599276329e-01 ,  7.05520442317257e+00 , -2.03960278492555e+00 , -9.57376117184421e-01 ,  6.18189775809451e+00 , -3.32614315339561e-01 ,  7.01295030192732e-01 ,  4.98989980581151e+00 , -1.80517456442876e-01 ,  7.11350124858682e-01 ,  6.88047170064052e+00 , -2.66086412954660e-01 ,  1.87160732594854e+00 ,  6.17357895837486e+00 , -1.33734006382249e-01 ,  3.18581550860587e+00 ,  7.08712204382820e+00 , -3.50765374436027e-01 ,  4.28404816268163e+00 ,  5.27856572545349e+00 ,  1.10777196018606e+00 ,  3.32706930408318e+00 ,  4.12781897396638e+00 ,  1.03644463364765e+00 ,  3.65518164368494e+00 ,  5.85851860231635e+00 ,  2.24563577313053e+00 ,  2.99731369772199e+00 ,  5.22911193926279e+00 ,  3.58815752903411e+00 ,  2.90782650579299e+00 ,  6.32899434808593e+00 ,  4.51529975473887e+00 ,  2.41036930647296e+00 ,  3.90499306271619e+00 ,  3.73243338127268e+00 ,  2.03731973177092e+00 ,  2.81537517253318e+00 ,  4.14375005695599e+00 ,  2.51100787848660e+00 ,  3.90387299938054e+00 ,  3.24162450037440e+00 ,  7.37047797774404e-01 ,  2.65469358211235e+00 ,  3.04167836103619e+00 , -1.09016024960709e-01 ,  3.03297416461474e+00 ,  2.72139515579073e+00 , -1.53995362825764e+00 ,  1.57924198261769e+00 ,  2.19639600593675e+00 ,  4.97142746576540e-01 ,  4.13328935689060e-01 ,  2.53275396870261e+00 ,  5.25546331992242e-01 ,  2.00609575590436e+00 ,  1.01077201344322e+00 ,  1.07883222207232e+00 ,  1.18066903580826e+00 ,  9.45633720039159e-02 ,  1.69197619136043e+00 ,  2.02851196991083e+00 , -1.12741504982865e+00 ,  2.00570822345668e+00 ,  5.53855305847925e-01 ,  6.08313137958777e-01 ,  2.92847949220044e+00 , -6.33055755981356e-01 ,  3.50478236385176e-01 ,  3.16759396183161e+00 ,  1.32655887871883e+00 ,  1.34472105957234e+00 ,  3.82039491740261e+00 ,  8.57403213759460e-01 ,  1.95922914070898e+00 ,  5.02986943009881e+00 ,  2.03937187759238e+00 ,  2.64137454646899e+00 ,  5.64912840301240e+00 , -3.43030173361580e-01 ,  2.91656694364547e+00 ,  4.97056334403495e+00 , -1.15293900897184e+00 ,  3.05530454759201e+00 ,  5.90031156072606e+00 , -4.83923377588040e-01 ,  3.59063202931153e+00 ,  3.84755793023603e+00 , -1.50359103735193e+00 ,  4.54794059322705e+00 ,  3.49601502631612e+00 , -7.13415321805456e-01 ,  5.40458857719122e+00 ,  2.44965009217448e+00 , -2.77238450147497e+00 ,  3.87395374886038e+00 ,  2.91322248133724e+00 , -3.82487201597931e+00 ,  4.47957488512988e+00 ,  2.82278791909791e+00 , -2.60774318615234e+00 ,  2.65978057028373e+00 ,  2.43735720568213e+00 , -3.74790047958566e+00 ,  1.84170874811414e+00 ,  2.01268749950401e+00 , -3.40919906111614e+00 ,  8.75913690721619e-01 ,  9.09729350034710e-01 , -4.31581737347933e+00 ,  1.06540428755406e+00 ,  3.23922314940398e+00 , -5.51912528036329e+00 ,  8.54484913137518e-01 ,  3.32978236722534e+00 , -3.39778456102664e+00 ,  6.75666337977415e-01 ,  4.16738585358625e+00 , -3.74037993756623e+00 ,  3.73480401968944e-02 ,  5.45181495688655e+00 , -2.38290213212964e+00 , -3.18712087726498e-01 ,  6.17288759969147e+00 , -4.47030125848173e+00 ,  1.00239125344919e+00 ,  6.44221024485433e+00 , -5.34051941543057e+00 ,  6.06582726361717e-01 ,  7.20789024840508e+00 , -6.24111254824546e+00 ,  3.57991647287209e+00 ,  6.71564086599947e+00 , -6.93696224601118e+00 ,  4.29761968503124e+00 ,  7.45219714608187e+00 , -6.75046447637097e+00 ,  3.19978708919086e+00 ,  5.52063391740069e+00 , -4.12715435016055e+00 ,  2.27169564273842e+00 ,  6.45007850949607e+00 , -4.83239914292510e+00 ,  3.19077902790410e+00 ,  7.22246575850802e+00 , -4.10409412111135e+00 ,  4.58688253264141e+00 ,  7.29506315485613e+00 ).
+colvars:   Calculating gradients of colvar "fitting".
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating gradients of colvar "fitting".
+colvars:     ( 0 , 0 , 0 )
+colvars:   Done calculating colvar "fitting".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value (  9.99735732840256e-01 ,  1.57202526155577e-02 ,  1.18858573400358e-02 , -1.18348863683821e-02 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "main"'s properties.
+colvars:   Colvar "main" has value (  6.99183154385133e+00 , -5.44358407275899e-01 , -6.08476599276329e-01 ,  6.17357895837486e+00 , -1.33734006382249e-01 ,  3.18581550860587e+00 ,  5.22911193926279e+00 ,  3.58815752903411e+00 ,  2.90782650579299e+00 ,  2.65469358211235e+00 ,  3.04167836103619e+00 , -1.09016024960709e-01 ,  1.18066903580826e+00 ,  9.45633720039159e-02 ,  1.69197619136043e+00 ,  8.57403213759460e-01 ,  1.95922914070898e+00 ,  5.02986943009881e+00 , -1.50359103735193e+00 ,  4.54794059322705e+00 ,  3.49601502631612e+00 , -3.74790047958566e+00 ,  1.84170874811414e+00 ,  2.01268749950401e+00 , -3.74037993756623e+00 ,  3.73480401968944e-02 ,  5.45181495688655e+00 , -4.83239914292510e+00 ,  3.19077902790410e+00 ,  7.22246575850802e+00 ).
+colvars:   Done calculating colvar "main"'s properties.
+colvars:   Calculating colvar "fitting"'s properties.
+colvars:   Colvar "fitting" has value (  8.32635127361166e+00 ,  4.35764790714774e-02 , -7.60016835324669e-01 ,  6.99183154385133e+00 , -5.44358407275899e-01 , -6.08476599276329e-01 ,  7.05520442317257e+00 , -2.03960278492555e+00 , -9.57376117184421e-01 ,  6.18189775809451e+00 , -3.32614315339561e-01 ,  7.01295030192732e-01 ,  4.98989980581151e+00 , -1.80517456442876e-01 ,  7.11350124858682e-01 ,  6.88047170064052e+00 , -2.66086412954660e-01 ,  1.87160732594854e+00 ,  6.17357895837486e+00 , -1.33734006382249e-01 ,  3.18581550860587e+00 ,  7.08712204382820e+00 , -3.50765374436027e-01 ,  4.28404816268163e+00 ,  5.27856572545349e+00 ,  1.10777196018606e+00 ,  3.32706930408318e+00 ,  4.12781897396638e+00 ,  1.03644463364765e+00 ,  3.65518164368494e+00 ,  5.85851860231635e+00 ,  2.24563577313053e+00 ,  2.99731369772199e+00 ,  5.22911193926279e+00 ,  3.58815752903411e+00 ,  2.90782650579299e+00 ,  6.32899434808593e+00 ,  4.51529975473887e+00 ,  2.41036930647296e+00 ,  3.90499306271619e+00 ,  3.73243338127268e+00 ,  2.03731973177092e+00 ,  2.81537517253318e+00 ,  4.14375005695599e+00 ,  2.51100787848660e+00 ,  3.90387299938054e+00 ,  3.24162450037440e+00 ,  7.37047797774404e-01 ,  2.65469358211235e+00 ,  3.04167836103619e+00 , -1.09016024960709e-01 ,  3.03297416461474e+00 ,  2.72139515579073e+00 , -1.53995362825764e+00 ,  1.57924198261769e+00 ,  2.19639600593675e+00 ,  4.97142746576540e-01 ,  4.13328935689060e-01 ,  2.53275396870261e+00 ,  5.25546331992242e-01 ,  2.00609575590436e+00 ,  1.01077201344322e+00 ,  1.07883222207232e+00 ,  1.18066903580826e+00 ,  9.45633720039159e-02 ,  1.69197619136043e+00 ,  2.02851196991083e+00 , -1.12741504982865e+00 ,  2.00570822345668e+00 ,  5.53855305847925e-01 ,  6.08313137958777e-01 ,  2.92847949220044e+00 , -6.33055755981356e-01 ,  3.50478236385176e-01 ,  3.16759396183161e+00 ,  1.32655887871883e+00 ,  1.34472105957234e+00 ,  3.82039491740261e+00 ,  8.57403213759460e-01 ,  1.95922914070898e+00 ,  5.02986943009881e+00 ,  2.03937187759238e+00 ,  2.64137454646899e+00 ,  5.64912840301240e+00 , -3.43030173361580e-01 ,  2.91656694364547e+00 ,  4.97056334403495e+00 , -1.15293900897184e+00 ,  3.05530454759201e+00 ,  5.90031156072606e+00 , -4.83923377588040e-01 ,  3.59063202931153e+00 ,  3.84755793023603e+00 , -1.50359103735193e+00 ,  4.54794059322705e+00 ,  3.49601502631612e+00 , -7.13415321805456e-01 ,  5.40458857719122e+00 ,  2.44965009217448e+00 , -2.77238450147497e+00 ,  3.87395374886038e+00 ,  2.91322248133724e+00 , -3.82487201597931e+00 ,  4.47957488512988e+00 ,  2.82278791909791e+00 , -2.60774318615234e+00 ,  2.65978057028373e+00 ,  2.43735720568213e+00 , -3.74790047958566e+00 ,  1.84170874811414e+00 ,  2.01268749950401e+00 , -3.40919906111614e+00 ,  8.75913690721619e-01 ,  9.09729350034710e-01 , -4.31581737347933e+00 ,  1.06540428755406e+00 ,  3.23922314940398e+00 , -5.51912528036329e+00 ,  8.54484913137518e-01 ,  3.32978236722534e+00 , -3.39778456102664e+00 ,  6.75666337977415e-01 ,  4.16738585358625e+00 , -3.74037993756623e+00 ,  3.73480401968944e-02 ,  5.45181495688655e+00 , -2.38290213212964e+00 , -3.18712087726498e-01 ,  6.17288759969147e+00 , -4.47030125848173e+00 ,  1.00239125344919e+00 ,  6.44221024485433e+00 , -5.34051941543057e+00 ,  6.06582726361717e-01 ,  7.20789024840508e+00 , -6.24111254824546e+00 ,  3.57991647287209e+00 ,  6.71564086599947e+00 , -6.93696224601118e+00 ,  4.29761968503124e+00 ,  7.45219714608187e+00 , -6.75046447637097e+00 ,  3.19978708919086e+00 ,  5.52063391740069e+00 , -4.12715435016055e+00 ,  2.27169564273842e+00 ,  6.45007850949607e+00 , -4.83239914292510e+00 ,  3.19077902790410e+00 ,  7.22246575850802e+00 , -4.10409412111135e+00 ,  4.58688253264141e+00 ,  7.29506315485613e+00 ).
+colvars:   Done calculating colvar "fitting"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( -0.261534 , 17.1486 , 17.2715 , 18.0316 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( -0.261534 , 17.1486 , 17.2715 , 18.0316 ) to colvar "one".
+colvars: Adding total bias energy: 11.4698
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "main".
+colvars:   Done updating colvar "main".
+colvars:   Updating colvar "fitting".
+colvars:   Done updating colvar "fitting".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( -0.261534 , 17.1486 , 17.2715 , 18.0316 )
+colvars:   Applying force on main group :
+colvars:   ( -0.0917185 , 0.385418 , -0.479698 )
+colvars:   ( 0.0151213 , 0.0391283 , -0.306909 )
+colvars:   ( -0.0457664 , 0.103097 , 0.0960677 )
+colvars:   ( -0.116706 , 0.309075 , 0.0713877 )
+colvars:   ( -0.0222271 , 0.12065 , -0.218688 )
+colvars:   ( 0.0842181 , -0.225181 , -0.0434558 )
+colvars:   ( 0.00825998 , -0.106681 , 0.313778 )
+colvars:   ( -0.04957 , 0.0823715 , 0.214185 )
+colvars:   ( 0.080786 , -0.233207 , 0.0229914 )
+colvars:   ( 0.137602 , -0.474671 , 0.33034 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.0246185 , -0.0993166 , 0.0955104 )
+colvars:   ( 0.0200236 , -0.0819437 , 0.0826516 )
+colvars:   ( 0.0266307 , -0.097149 , 0.059419 )
+colvars:   ( 0.0124386 , -0.0558039 , 0.0722593 )
+colvars:   ( 0.0125783 , -0.0536278 , 0.0611074 )
+colvars:   ( 0.0056037 , -0.0351898 , 0.0754451 )
+colvars:   ( -0.00251373 , -0.00837552 , 0.0692755 )
+colvars:   ( -0.00861264 , 0.00924155 , 0.0754358 )
+colvars:   ( -0.00208174 , -0.00295058 , 0.04036 )
+colvars:   ( -0.00577342 , 0.00958992 , 0.0360785 )
+colvars:   ( 0.00272352 , -0.0131251 , 0.0196904 )
+colvars:   ( 0.00406539 , -0.0106899 , -0.00860157 )
+colvars:   ( 0.00903869 , -0.0220503 , -0.0264511 )
+colvars:   ( 0.00871695 , -0.0237654 , -0.0148399 )
+colvars:   ( 0.00659273 , -0.0135161 , -0.03025 )
+colvars:   ( 0.0150689 , -0.046601 , -0.00210215 )
+colvars:   ( 0.0197719 , -0.0606329 , -0.00494554 )
+colvars:   ( 0.027723 , -0.0883101 , 0.00712566 )
+colvars:   ( 0.0143378 , -0.0468452 , 0.00869135 )
+colvars:   ( 0.0142839 , -0.0439749 , -0.0028404 )
+colvars:   ( 0.00936512 , -0.0371029 , 0.0334388 )
+colvars:   ( 0.0032047 , -0.0212613 , 0.0479969 )
+colvars:   ( -0.000767051 , -0.0154701 , 0.0762571 )
+colvars:   ( -0.00375532 , 0.00404322 , 0.0328335 )
+colvars:   ( -0.00582469 , 0.0111017 , 0.0303102 )
+colvars:   ( -0.00730811 , 0.0178096 , 0.0214673 )
+colvars:   ( -0.0133365 , 0.0407016 , 0.00417367 )
+colvars:   ( -0.0163591 , 0.0519382 , -0.00346638 )
+colvars:   ( -0.00981306 , 0.0357183 , -0.0215547 )
+colvars:   ( -0.0138619 , 0.0499503 , -0.028292 )
+colvars:   ( -0.00203902 , 0.0148667 , -0.0362537 )
+colvars:   ( 0.00229829 , 0.00690086 , -0.0601081 )
+colvars:   ( 0.0105406 , -0.0158093 , -0.0731207 )
+colvars:   ( 0.00433763 , -0.00082566 , -0.054333 )
+colvars:   ( 0.00330091 , 0.00601769 , -0.0697121 )
+colvars:   ( 0.00712876 , -0.0148899 , -0.0315361 )
+colvars:   ( 0.00862556 , -0.021686 , -0.0224956 )
+colvars:   ( 0.013162 , -0.0414605 , 0.00139311 )
+colvars:   ( 0.000529527 , 0.00164865 , -0.0140994 )
+colvars:   ( 0.000458419 , 0.00325111 , -0.0199902 )
+colvars:   ( -0.00652566 , 0.0204486 , -0.000232521 )
+colvars:   ( -0.01474 , 0.0442489 , 0.00775389 )
+colvars:   ( -0.0206026 , 0.0576286 , 0.028847 )
+colvars:   ( -0.0190277 , 0.0631887 , -0.0158885 )
+colvars:   ( -0.0227433 , 0.0751224 , -0.0172613 )
+colvars:   ( -0.0169757 , 0.0724254 , -0.0826818 )
+colvars:   ( -0.0200989 , 0.086594 , -0.101494 )
+colvars:   ( -0.00867565 , 0.046548 , -0.0829468 )
+colvars:   ( -0.0186996 , 0.0666468 , -0.035025 )
+colvars:   ( -0.0224698 , 0.083924 , -0.0584754 )
+colvars:   ( -0.0245625 , 0.0928186 , -0.0685235 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 15.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: colvarmodule::end_of_step(), step = 15.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "main".
+colvars:   End of step for colvar "fitting".
+colvars: ----------------------------------------------------------------------
+colvars: Step 15, atoms_new_colvar_forces = { ( -7.16949290049834e-02 ,  3.03474386830269e-01 , -3.97046304863662e-01 ), (  1.26075871768279e-02 ,  3.07527449828284e-02 , -2.37633102868567e-01 ), ( -4.17009663573045e-02 ,  9.24074981387010e-02 ,  8.74661003276692e-02 ), ( -9.69339385370995e-02 ,  2.48441896040349e-01 ,  6.64422051068895e-02 ), ( -1.90223480977663e-02 ,  9.93884227003577e-02 , -1.70691018987116e-01 ), (  7.08816450632660e-02 , -1.84478966273026e-01 , -3.92821711082244e-02 ), (  1.05582685074796e-02 , -9.97800400249164e-02 ,  2.53669949381410e-01 ), ( -4.09444626684395e-02 ,  6.06855197421951e-02 ,  1.91689409105388e-01 ), (  6.60460181362832e-02 , -1.88958089484125e-01 ,  3.07452614062881e-02 ), (  1.15132613755772e-01 , -3.90747225325214e-01 ,  2.71865086326974e-01 ), (  2.46184640764127e-02 , -9.93165721706982e-02 ,  9.55103597383862e-02 ), (  2.66307072466724e-02 , -9.71489574950985e-02 ,  5.94190206706605e-02 ), (  1.24385783576097e-02 , -5.58039125261095e-02 ,  7.22592691180316e-02 ), (  1.25783473850690e-02 , -5.36278041390523e-02 ,  6.11074116288130e-02 ), (  5.60369514890443e-03 , -3.51898383705384e-02 ,  7.54451200188047e-02 ), ( -8.61263899903098e-03 ,  9.24154583271544e-03 ,  7.54358198108119e-02 ), ( -2.08174033617832e-03 , -2.95057966487033e-03 ,  4.03599892786103e-02 ), ( -5.77342095425320e-03 ,  9.58991721603904e-03 ,  3.60784709629169e-02 ), (  2.72351577197190e-03 , -1.31251301023362e-02 ,  1.96904464620740e-02 ), (  9.03869059047243e-03 , -2.20503408746778e-02 , -2.64510800630671e-02 ), (  8.71694929791340e-03 , -2.37653627920194e-02 , -1.48399149504546e-02 ), (  6.59273362777682e-03 , -1.35160743118100e-02 , -3.02500320355194e-02 ), (  1.50688725450407e-02 , -4.66010358784319e-02 , -2.10215211531110e-03 ), (  2.77230111502822e-02 , -8.83101398980123e-02 ,  7.12565967045663e-03 ), (  1.43377869775359e-02 , -4.68451858579056e-02 ,  8.69135479693351e-03 ), (  1.42839316102877e-02 , -4.39749472823456e-02 , -2.84039866961499e-03 ), (  9.36512460506414e-03 , -3.71029112834419e-02 ,  3.34387634313426e-02 ), ( -7.67051236185160e-04 , -1.54700848230630e-02 ,  7.62570819365013e-02 ), ( -3.75532166399210e-03 ,  4.04321632367066e-03 ,  3.28334978472288e-02 ), ( -5.82469119645842e-03 ,  1.11016688047768e-02 ,  3.03102195604810e-02 ), ( -7.30810612237383e-03 ,  1.78095870567290e-02 ,  2.14673383326389e-02 ), ( -1.63591489797325e-02 ,  5.19381615875536e-02 , -3.46637651232032e-03 ), ( -9.81305659264498e-03 ,  3.57183112578092e-02 , -2.15546526463102e-02 ), ( -1.38618534791799e-02 ,  4.99502805211779e-02 , -2.82919814203272e-02 ), ( -2.03901561513156e-03 ,  1.48667419014925e-02 , -3.62537044187399e-02 ), (  1.05405919753518e-02 , -1.58092773650867e-02 , -7.31206596138427e-02 ), (  4.33763159321967e-03 , -8.25659687975371e-04 , -5.43329959677468e-02 ), (  3.30091166802390e-03 ,  6.01768930062788e-03 , -6.97120700059172e-02 ), (  7.12876070240522e-03 , -1.48899474877114e-02 , -3.15361024336851e-02 ), (  1.31619639603794e-02 , -4.14604738001422e-02 ,  1.39310822023036e-03 ), (  5.29527032387889e-04 ,  1.64865096373702e-03 , -1.40994166020852e-02 ), (  4.58418665716035e-04 ,  3.25111466051152e-03 , -1.99902166450619e-02 ), ( -6.52565516598718e-03 ,  2.04486038718644e-02 , -2.32521360264095e-04 ), ( -2.06025650233246e-02 ,  5.76286370246274e-02 ,  2.88470449160681e-02 ), ( -1.90277436193707e-02 ,  6.31886535767905e-02 , -1.58884792059689e-02 ), ( -2.27433417372783e-02 ,  7.51223872874197e-02 , -1.72613295599796e-02 ), ( -1.69756928755969e-02 ,  7.24254347727082e-02 , -8.26817853858621e-02 ), ( -2.00989076652020e-02 ,  8.65940068037253e-02 , -1.01494282967316e-01 ), ( -8.67565012061669e-03 ,  4.65480494214555e-02 , -8.29467996197520e-02 ), ( -1.86995694597294e-02 ,  6.66467836543689e-02 , -3.50249837064717e-02 ), ( -2.45625311202662e-02 ,  9.28186466441078e-02 , -6.85234543224205e-02 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 15, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 15, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: getnumatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: Executing script function "cv_getnumatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: getnumactiveatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: Executing script function "cv_getnumactiveatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: getnumactiveatomgroups
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: Executing script function "cv_getnumactiveatomgroups"
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 16
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 16, atoms_ids[size = 51] = { 3, 13, 23, 33, 43, 53, 63, 73, 83, 98, 0, 5, 9, 10, 11, 15, 19, 20, 21, 25, 29, 30, 31, 35, 39, 40, 41, 45, 49, 50, 51, 55, 59, 60, 61, 65, 69, 70, 71, 75, 79, 80, 81, 85, 89, 90, 91, 92, 93, 96, 100 }
+colvars: Step 16, atoms_refcount[size = 51] = { 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2 }
+colvars: Step 16, atoms_masses[size = 51] = { 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011 }
+colvars: Step 16, atoms_charges[size = 51] = { -0.1, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, -0.62, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, -0.27 }
+colvars: Step 16, atoms_positions[size = 51] = { (  6.98741152203883e+00 , -5.45833879447372e-01 , -6.02029979426592e-01 ), (  6.17148639000042e+00 , -1.39142746020155e-01 ,  3.19121571527346e+00 ), (  5.23298906247265e+00 ,  3.58616735010571e+00 ,  2.91144354317934e+00 ), (  2.65262683065697e+00 ,  3.03093510230568e+00 , -1.08873067632021e-01 ), (  1.17878373774636e+00 ,  1.02002748422149e-01 ,  1.69234806189309e+00 ), (  8.54908805848377e-01 ,  1.96401376998257e+00 ,  5.02800542768529e+00 ), ( -1.50752708699716e+00 ,  4.54699755046542e+00 ,  3.48581418810543e+00 ), ( -3.75388232151684e+00 ,  1.83064412611471e+00 ,  2.00832727071707e+00 ), ( -3.73185754983894e+00 ,  3.59121509335084e-02 ,  5.44610695064150e+00 ), ( -4.82528442276646e+00 ,  3.19094975560253e+00 ,  7.22603873033022e+00 ), (  8.32209400940918e+00 ,  4.31725522729266e-02 , -7.58104828563602e-01 ), (  7.05535394609302e+00 , -2.04192620412505e+00 , -9.52464649974561e-01 ), (  6.17561350314181e+00 , -3.41722621815623e-01 ,  7.05459739059189e-01 ), (  4.98822718269962e+00 , -1.76508070915148e-01 ,  7.15011045909160e-01 ), (  6.87569802063465e+00 , -2.65813949706184e-01 ,  1.87821401596050e+00 ), (  7.08169297943734e+00 , -3.52623633643266e-01 ,  4.28704150333513e+00 ), (  5.28084131279023e+00 ,  1.10567513914669e+00 ,  3.33039748220851e+00 ), (  4.13032082504737e+00 ,  1.03361222932880e+00 ,  3.65969506056016e+00 ), (  5.85402845567876e+00 ,  2.24545795979266e+00 ,  2.99643108511176e+00 ), (  6.32723298986784e+00 ,  4.51070123329190e+00 ,  2.40187458082017e+00 ), (  3.90138154569027e+00 ,  3.72835089186044e+00 ,  2.03917229358074e+00 ), (  2.80846398921116e+00 ,  4.14758882143530e+00 ,  2.50650876295307e+00 ), (  3.91298844453545e+00 ,  3.24191347230775e+00 ,  7.34956310876872e-01 ), (  3.03479075777373e+00 ,  2.71968523126834e+00 , -1.53224067036013e+00 ), (  1.58431933835869e+00 ,  2.19662404627226e+00 ,  4.84663033011919e-01 ), (  4.05360654207426e-01 ,  2.54281184654100e+00 ,  5.22850387885939e-01 ), (  2.01418222269637e+00 ,  1.01854292646923e+00 ,  1.07939207284197e+00 ), (  2.03096394954476e+00 , -1.12196220288857e+00 ,  2.00549956258534e+00 ), (  5.55540127155334e-01 ,  6.08230045696014e-01 ,  2.92860616802909e+00 ), ( -6.26608613313456e-01 ,  3.49911773798373e-01 ,  3.16620675590186e+00 ), (  1.32574469678829e+00 ,  1.34535349196886e+00 ,  3.81278293561571e+00 ), (  2.04583973173547e+00 ,  2.65009259290902e+00 ,  5.65495448529935e+00 ), ( -3.40620249792508e-01 ,  2.91642846838716e+00 ,  4.96920032530497e+00 ), ( -1.14997197174513e+00 ,  3.05722636775602e+00 ,  5.89825979919628e+00 ), ( -4.89817965387989e-01 ,  3.57769207472447e+00 ,  3.84834437342657e+00 ), ( -7.09405549671007e-01 ,  5.40657519380610e+00 ,  2.45327301607447e+00 ), ( -2.77184817538420e+00 ,  3.87426603648019e+00 ,  2.91072210268933e+00 ), ( -3.82282861561061e+00 ,  4.48583915434735e+00 ,  2.82082657632572e+00 ), ( -2.61007533976154e+00 ,  2.66581130977978e+00 ,  2.43065666196677e+00 ), ( -3.40582052109809e+00 ,  8.80123144237023e-01 ,  9.02164653183659e-01 ), ( -4.32047384372355e+00 ,  1.06622976437023e+00 ,  3.23375599776574e+00 ), ( -5.51443419479539e+00 ,  8.47496994767350e-01 ,  3.32952578476988e+00 ), ( -3.39034568868058e+00 ,  6.78706690315382e-01 ,  4.17662301781137e+00 ), ( -2.38388494433046e+00 , -3.15826223986610e-01 ,  6.17394163944166e+00 ), ( -4.46828024629853e+00 ,  1.00246358211908e+00 ,  6.44341520689779e+00 ), ( -5.34434591956838e+00 ,  6.05231165538184e-01 ,  7.21083675273719e+00 ), ( -6.23608399311769e+00 ,  3.58439441165737e+00 ,  6.71878398660110e+00 ), ( -6.94187963738071e+00 ,  4.29830685918498e+00 ,  7.45755343459951e+00 ), ( -6.75115377378520e+00 ,  3.19700882140964e+00 ,  5.51847976538154e+00 ), ( -4.12885813149755e+00 ,  2.26519822423989e+00 ,  6.44197001454573e+00 ), ( -4.10434314544566e+00 ,  4.58829124181495e+00 ,  7.29375655534760e+00 ) }
+colvars: Step 16, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 16, atom_groups_ids[size = 0] = 
+colvars: Step 16, atom_groups_refcount[size = 0] = 
+colvars: Step 16, atom_groups_masses[size = 0] = 
+colvars: Step 16, atom_groups_charges[size = 0] = 
+colvars: Step 16, atom_groups_coms[size = 0] = 
+colvars: Step 16, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 16, volmaps_ids[size = 0] = 
+colvars: Step 16, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 16
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   [1/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = main, cvc = 0
+colvars:   [2/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = fitting, cvc = 0
+colvars:   Calculating colvar "fitting", components 0 through 1.
+colvars:   Calculating colvar "main", components 0 through 1.
+colvars:     Colvar component no. 1 within colvar "one" has value (  9.99744979701586e-01 ,  1.52939094147334e-02 ,  1.18031399824045e-02 , -1.16943483291964e-02 ).
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar components.
+colvars:   Calculating gradients of colvar "one".
+colvars:     Calculating fit gradients.
+colvars:     Colvar component no. 1 within colvar "main" has value (  6.98741152203883e+00 , -5.45833879447372e-01 , -6.02029979426592e-01 ,  6.17148639000042e+00 , -1.39142746020155e-01 ,  3.19121571527346e+00 ,  5.23298906247265e+00 ,  3.58616735010571e+00 ,  2.91144354317934e+00 ,  2.65262683065697e+00 ,  3.03093510230568e+00 , -1.08873067632021e-01 ,  1.17878373774636e+00 ,  1.02002748422149e-01 ,  1.69234806189309e+00 ,  8.54908805848377e-01 ,  1.96401376998257e+00 ,  5.02800542768529e+00 , -1.50752708699716e+00 ,  4.54699755046542e+00 ,  3.48581418810543e+00 , -3.75388232151684e+00 ,  1.83064412611471e+00 ,  2.00832727071707e+00 , -3.73185754983894e+00 ,  3.59121509335084e-02 ,  5.44610695064150e+00 , -4.82528442276646e+00 ,  3.19094975560253e+00 ,  7.22603873033022e+00 ).
+colvars:   Calculating gradients of colvar "main".
+colvars:     Done calculating gradients of colvar "main".
+colvars:   Done calculating colvar "main".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Colvar component no. 1 within colvar "fitting" has value (  8.32209400940918e+00 ,  4.31725522729266e-02 , -7.58104828563602e-01 ,  6.98741152203883e+00 , -5.45833879447372e-01 , -6.02029979426592e-01 ,  7.05535394609302e+00 , -2.04192620412505e+00 , -9.52464649974561e-01 ,  6.17561350314181e+00 , -3.41722621815623e-01 ,  7.05459739059189e-01 ,  4.98822718269962e+00 , -1.76508070915148e-01 ,  7.15011045909160e-01 ,  6.87569802063465e+00 , -2.65813949706184e-01 ,  1.87821401596050e+00 ,  6.17148639000042e+00 , -1.39142746020155e-01 ,  3.19121571527346e+00 ,  7.08169297943734e+00 , -3.52623633643266e-01 ,  4.28704150333513e+00 ,  5.28084131279023e+00 ,  1.10567513914669e+00 ,  3.33039748220851e+00 ,  4.13032082504737e+00 ,  1.03361222932880e+00 ,  3.65969506056016e+00 ,  5.85402845567876e+00 ,  2.24545795979266e+00 ,  2.99643108511176e+00 ,  5.23298906247265e+00 ,  3.58616735010571e+00 ,  2.91144354317934e+00 ,  6.32723298986784e+00 ,  4.51070123329190e+00 ,  2.40187458082017e+00 ,  3.90138154569027e+00 ,  3.72835089186044e+00 ,  2.03917229358074e+00 ,  2.80846398921116e+00 ,  4.14758882143530e+00 ,  2.50650876295307e+00 ,  3.91298844453545e+00 ,  3.24191347230775e+00 ,  7.34956310876872e-01 ,  2.65262683065697e+00 ,  3.03093510230568e+00 , -1.08873067632021e-01 ,  3.03479075777373e+00 ,  2.71968523126834e+00 , -1.53224067036013e+00 ,  1.58431933835869e+00 ,  2.19662404627226e+00 ,  4.84663033011919e-01 ,  4.05360654207426e-01 ,  2.54281184654100e+00 ,  5.22850387885939e-01 ,  2.01418222269637e+00 ,  1.01854292646923e+00 ,  1.07939207284197e+00 ,  1.17878373774636e+00 ,  1.02002748422149e-01 ,  1.69234806189309e+00 ,  2.03096394954476e+00 , -1.12196220288857e+00 ,  2.00549956258534e+00 ,  5.55540127155334e-01 ,  6.08230045696014e-01 ,  2.92860616802909e+00 , -6.26608613313456e-01 ,  3.49911773798373e-01 ,  3.16620675590186e+00 ,  1.32574469678829e+00 ,  1.34535349196886e+00 ,  3.81278293561571e+00 ,  8.54908805848377e-01 ,  1.96401376998257e+00 ,  5.02800542768529e+00 ,  2.04583973173547e+00 ,  2.65009259290902e+00 ,  5.65495448529935e+00 , -3.40620249792508e-01 ,  2.91642846838716e+00 ,  4.96920032530497e+00 , -1.14997197174513e+00 ,  3.05722636775602e+00 ,  5.89825979919628e+00 , -4.89817965387989e-01 ,  3.57769207472447e+00 ,  3.84834437342657e+00 , -1.50752708699716e+00 ,  4.54699755046542e+00 ,  3.48581418810543e+00 , -7.09405549671007e-01 ,  5.40657519380610e+00 ,  2.45327301607447e+00 , -2.77184817538420e+00 ,  3.87426603648019e+00 ,  2.91072210268933e+00 , -3.82282861561061e+00 ,  4.48583915434735e+00 ,  2.82082657632572e+00 , -2.61007533976154e+00 ,  2.66581130977978e+00 ,  2.43065666196677e+00 , -3.75388232151684e+00 ,  1.83064412611471e+00 ,  2.00832727071707e+00 , -3.40582052109809e+00 ,  8.80123144237023e-01 ,  9.02164653183659e-01 , -4.32047384372355e+00 ,  1.06622976437023e+00 ,  3.23375599776574e+00 , -5.51443419479539e+00 ,  8.47496994767350e-01 ,  3.32952578476988e+00 , -3.39034568868058e+00 ,  6.78706690315382e-01 ,  4.17662301781137e+00 , -3.73185754983894e+00 ,  3.59121509335084e-02 ,  5.44610695064150e+00 , -2.38388494433046e+00 , -3.15826223986610e-01 ,  6.17394163944166e+00 , -4.46828024629853e+00 ,  1.00246358211908e+00 ,  6.44341520689779e+00 , -5.34434591956838e+00 ,  6.05231165538184e-01 ,  7.21083675273719e+00 , -6.23608399311769e+00 ,  3.58439441165737e+00 ,  6.71878398660110e+00 , -6.94187963738071e+00 ,  4.29830685918498e+00 ,  7.45755343459951e+00 , -6.75115377378520e+00 ,  3.19700882140964e+00 ,  5.51847976538154e+00 , -4.12885813149755e+00 ,  2.26519822423989e+00 ,  6.44197001454573e+00 , -4.82528442276646e+00 ,  3.19094975560253e+00 ,  7.22603873033022e+00 , -4.10434314544566e+00 ,  4.58829124181495e+00 ,  7.29375655534760e+00 ).
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:   Calculating gradients of colvar "fitting".
+colvars:     Done calculating gradients of colvar "fitting".
+colvars:   Done calculating colvar "fitting".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value (  9.99744979701586e-01 ,  1.52939094147334e-02 ,  1.18031399824045e-02 , -1.16943483291964e-02 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "main"'s properties.
+colvars:   Colvar "main" has value (  6.98741152203883e+00 , -5.45833879447372e-01 , -6.02029979426592e-01 ,  6.17148639000042e+00 , -1.39142746020155e-01 ,  3.19121571527346e+00 ,  5.23298906247265e+00 ,  3.58616735010571e+00 ,  2.91144354317934e+00 ,  2.65262683065697e+00 ,  3.03093510230568e+00 , -1.08873067632021e-01 ,  1.17878373774636e+00 ,  1.02002748422149e-01 ,  1.69234806189309e+00 ,  8.54908805848377e-01 ,  1.96401376998257e+00 ,  5.02800542768529e+00 , -1.50752708699716e+00 ,  4.54699755046542e+00 ,  3.48581418810543e+00 , -3.75388232151684e+00 ,  1.83064412611471e+00 ,  2.00832727071707e+00 , -3.73185754983894e+00 ,  3.59121509335084e-02 ,  5.44610695064150e+00 , -4.82528442276646e+00 ,  3.19094975560253e+00 ,  7.22603873033022e+00 ).
+colvars:   Done calculating colvar "main"'s properties.
+colvars:   Calculating colvar "fitting"'s properties.
+colvars:   Colvar "fitting" has value (  8.32209400940918e+00 ,  4.31725522729266e-02 , -7.58104828563602e-01 ,  6.98741152203883e+00 , -5.45833879447372e-01 , -6.02029979426592e-01 ,  7.05535394609302e+00 , -2.04192620412505e+00 , -9.52464649974561e-01 ,  6.17561350314181e+00 , -3.41722621815623e-01 ,  7.05459739059189e-01 ,  4.98822718269962e+00 , -1.76508070915148e-01 ,  7.15011045909160e-01 ,  6.87569802063465e+00 , -2.65813949706184e-01 ,  1.87821401596050e+00 ,  6.17148639000042e+00 , -1.39142746020155e-01 ,  3.19121571527346e+00 ,  7.08169297943734e+00 , -3.52623633643266e-01 ,  4.28704150333513e+00 ,  5.28084131279023e+00 ,  1.10567513914669e+00 ,  3.33039748220851e+00 ,  4.13032082504737e+00 ,  1.03361222932880e+00 ,  3.65969506056016e+00 ,  5.85402845567876e+00 ,  2.24545795979266e+00 ,  2.99643108511176e+00 ,  5.23298906247265e+00 ,  3.58616735010571e+00 ,  2.91144354317934e+00 ,  6.32723298986784e+00 ,  4.51070123329190e+00 ,  2.40187458082017e+00 ,  3.90138154569027e+00 ,  3.72835089186044e+00 ,  2.03917229358074e+00 ,  2.80846398921116e+00 ,  4.14758882143530e+00 ,  2.50650876295307e+00 ,  3.91298844453545e+00 ,  3.24191347230775e+00 ,  7.34956310876872e-01 ,  2.65262683065697e+00 ,  3.03093510230568e+00 , -1.08873067632021e-01 ,  3.03479075777373e+00 ,  2.71968523126834e+00 , -1.53224067036013e+00 ,  1.58431933835869e+00 ,  2.19662404627226e+00 ,  4.84663033011919e-01 ,  4.05360654207426e-01 ,  2.54281184654100e+00 ,  5.22850387885939e-01 ,  2.01418222269637e+00 ,  1.01854292646923e+00 ,  1.07939207284197e+00 ,  1.17878373774636e+00 ,  1.02002748422149e-01 ,  1.69234806189309e+00 ,  2.03096394954476e+00 , -1.12196220288857e+00 ,  2.00549956258534e+00 ,  5.55540127155334e-01 ,  6.08230045696014e-01 ,  2.92860616802909e+00 , -6.26608613313456e-01 ,  3.49911773798373e-01 ,  3.16620675590186e+00 ,  1.32574469678829e+00 ,  1.34535349196886e+00 ,  3.81278293561571e+00 ,  8.54908805848377e-01 ,  1.96401376998257e+00 ,  5.02800542768529e+00 ,  2.04583973173547e+00 ,  2.65009259290902e+00 ,  5.65495448529935e+00 , -3.40620249792508e-01 ,  2.91642846838716e+00 ,  4.96920032530497e+00 , -1.14997197174513e+00 ,  3.05722636775602e+00 ,  5.89825979919628e+00 , -4.89817965387989e-01 ,  3.57769207472447e+00 ,  3.84834437342657e+00 , -1.50752708699716e+00 ,  4.54699755046542e+00 ,  3.48581418810543e+00 , -7.09405549671007e-01 ,  5.40657519380610e+00 ,  2.45327301607447e+00 , -2.77184817538420e+00 ,  3.87426603648019e+00 ,  2.91072210268933e+00 , -3.82282861561061e+00 ,  4.48583915434735e+00 ,  2.82082657632572e+00 , -2.61007533976154e+00 ,  2.66581130977978e+00 ,  2.43065666196677e+00 , -3.75388232151684e+00 ,  1.83064412611471e+00 ,  2.00832727071707e+00 , -3.40582052109809e+00 ,  8.80123144237023e-01 ,  9.02164653183659e-01 , -4.32047384372355e+00 ,  1.06622976437023e+00 ,  3.23375599776574e+00 , -5.51443419479539e+00 ,  8.47496994767350e-01 ,  3.32952578476988e+00 , -3.39034568868058e+00 ,  6.78706690315382e-01 ,  4.17662301781137e+00 , -3.73185754983894e+00 ,  3.59121509335084e-02 ,  5.44610695064150e+00 , -2.38388494433046e+00 , -3.15826223986610e-01 ,  6.17394163944166e+00 , -4.46828024629853e+00 ,  1.00246358211908e+00 ,  6.44341520689779e+00 , -5.34434591956838e+00 ,  6.05231165538184e-01 ,  7.21083675273719e+00 , -6.23608399311769e+00 ,  3.58439441165737e+00 ,  6.71878398660110e+00 , -6.94187963738071e+00 ,  4.29830685918498e+00 ,  7.45755343459951e+00 , -6.75115377378520e+00 ,  3.19700882140964e+00 ,  5.51847976538154e+00 , -4.12885813149755e+00 ,  2.26519822423989e+00 ,  6.44197001454573e+00 , -4.82528442276646e+00 ,  3.19094975560253e+00 ,  7.22603873033022e+00 , -4.10434314544566e+00 ,  4.58829124181495e+00 ,  7.29375655534760e+00 ).
+colvars:   Done calculating colvar "fitting"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( -0.255634 , 17.1633 , 17.2751 , 18.028 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( -0.255634 , 17.1633 , 17.2751 , 18.028 ) to colvar "one".
+colvars: Adding total bias energy: 11.476
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "main".
+colvars:   Done updating colvar "main".
+colvars:   Updating colvar "fitting".
+colvars:   Done updating colvar "fitting".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( -0.255634 , 17.1633 , 17.2751 , 18.028 )
+colvars:   Applying force on main group :
+colvars:   ( -0.0917017 , 0.385461 , -0.480587 )
+colvars:   ( 0.0151674 , 0.0387729 , -0.307122 )
+colvars:   ( -0.0458095 , 0.10332 , 0.0964144 )
+colvars:   ( -0.116777 , 0.309671 , 0.0712431 )
+colvars:   ( -0.0222062 , 0.120611 , -0.219201 )
+colvars:   ( 0.0842676 , -0.225617 , -0.0432817 )
+colvars:   ( 0.00822 , -0.106488 , 0.314333 )
+colvars:   ( -0.0496209 , 0.0828217 , 0.214148 )
+colvars:   ( 0.0808304 , -0.233509 , 0.0229457 )
+colvars:   ( 0.13763 , -0.475045 , 0.331108 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.0246453 , -0.0993365 , 0.0956225 )
+colvars:   ( 0.0200417 , -0.0819413 , 0.0827426 )
+colvars:   ( 0.0266421 , -0.0971657 , 0.0594898 )
+colvars:   ( 0.0124523 , -0.0557846 , 0.0723336 )
+colvars:   ( 0.0125919 , -0.0536221 , 0.0611735 )
+colvars:   ( 0.0056135 , -0.0351401 , 0.0755137 )
+colvars:   ( -0.00250772 , -0.0083048 , 0.0693309 )
+colvars:   ( -0.0086105 , 0.00934488 , 0.0754881 )
+colvars:   ( -0.00208306 , -0.00289191 , 0.0403868 )
+colvars:   ( -0.00577439 , 0.00964928 , 0.0361004 )
+colvars:   ( 0.00271549 , -0.0130789 , 0.0196979 )
+colvars:   ( 0.00405025 , -0.0106575 , -0.00862144 )
+colvars:   ( 0.00901655 , -0.0220262 , -0.0264885 )
+colvars:   ( 0.00870552 , -0.0237623 , -0.0148577 )
+colvars:   ( 0.00657817 , -0.0135174 , -0.0302836 )
+colvars:   ( 0.0150645 , -0.0466183 , -0.00209959 )
+colvars:   ( 0.019772 , -0.0606781 , -0.00493758 )
+colvars:   ( 0.0277293 , -0.0883766 , 0.00715349 )
+colvars:   ( 0.0143436 , -0.046882 , 0.00871211 )
+colvars:   ( 0.0142893 , -0.0440246 , -0.00282851 )
+colvars:   ( 0.00937614 , -0.0371168 , 0.0334802 )
+colvars:   ( 0.00322079 , -0.0212621 , 0.0480507 )
+colvars:   ( -0.000745361 , -0.015447 , 0.0763351 )
+colvars:   ( -0.00374542 , 0.00405797 , 0.0328657 )
+colvars:   ( -0.00581288 , 0.0111109 , 0.0303414 )
+colvars:   ( -0.007306 , 0.0178434 , 0.021481 )
+colvars:   ( -0.0133414 , 0.0407494 , 0.00416382 )
+colvars:   ( -0.0163716 , 0.0520079 , -0.0034915 )
+colvars:   ( -0.00982229 , 0.0357418 , -0.0215858 )
+colvars:   ( -0.0138719 , 0.0499761 , -0.0283312 )
+colvars:   ( -0.00205093 , 0.0148659 , -0.0362939 )
+colvars:   ( 0.00228272 , 0.00687419 , -0.060167 )
+colvars:   ( 0.0105218 , -0.0158573 , -0.0731877 )
+colvars:   ( 0.00432888 , -0.000872138 , -0.0543793 )
+colvars:   ( 0.0032897 , 0.00596244 , -0.0697728 )
+colvars:   ( 0.00712886 , -0.0149434 , -0.0315549 )
+colvars:   ( 0.00863295 , -0.0217557 , -0.0224992 )
+colvars:   ( 0.0131781 , -0.0415389 , 0.00141874 )
+colvars:   ( 0.000539048 , 0.00159799 , -0.0140994 )
+colvars:   ( 0.000469602 , 0.00318767 , -0.0199927 )
+colvars:   ( -0.00651622 , 0.0204292 , -0.00022652 )
+colvars:   ( -0.0147291 , 0.0442508 , 0.00776244 )
+colvars:   ( -0.02059 , 0.0576622 , 0.0288695 )
+colvars:   ( -0.0190249 , 0.0631966 , -0.0159081 )
+colvars:   ( -0.0227392 , 0.0751313 , -0.0172827 )
+colvars:   ( -0.0169928 , 0.0724135 , -0.0827699 )
+colvars:   ( -0.0201218 , 0.0865842 , -0.101604 )
+colvars:   ( -0.00868915 , 0.0465075 , -0.0830265 )
+colvars:   ( -0.0187054 , 0.0666594 , -0.0350675 )
+colvars:   ( -0.0224837 , 0.0839423 , -0.0585457 )
+colvars:   ( -0.0245845 , 0.0928555 , -0.0686107 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 16.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: colvarmodule::end_of_step(), step = 16.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "main".
+colvars:   End of step for colvar "fitting".
+colvars: ----------------------------------------------------------------------
+colvars: Step 16, atoms_new_colvar_forces = { ( -7.16599920626333e-02 ,  3.03520189493113e-01 , -3.97844554110196e-01 ), (  1.26596866495085e-02 ,  3.04680490772271e-02 , -2.37791019205751e-01 ), ( -4.17592178733622e-02 ,  9.26629575009944e-02 ,  8.77929809589356e-02 ), ( -9.70053794347984e-02 ,  2.48992623070873e-01 ,  6.63054983454752e-02 ), ( -1.89853945294203e-02 ,  9.93485496391635e-02 , -1.71150647534301e-01 ), (  7.09261775017845e-02 , -1.84867108646044e-01 , -3.91178688867081e-02 ), (  1.05027258080738e-02 , -9.96136798939432e-02 ,  2.54166018544938e-01 ), ( -4.09879563722719e-02 ,  6.10659904102842e-02 ,  1.91648579072607e-01 ), (  6.61012658667264e-02 , -1.89258161381491e-01 ,  3.07081105841716e-02 ), (  1.15146596997166e-01 , -3.91102227968993e-01 ,  2.72562397837632e-01 ), (  2.46453030855937e-02 , -9.93365220421225e-02 ,  9.56225083588144e-02 ), (  2.66421414788933e-02 , -9.71657300342827e-02 ,  5.94897841061073e-02 ), (  1.24522694746926e-02 , -5.57846102591163e-02 ,  7.23335698331391e-02 ), (  1.25918663087693e-02 , -5.36220502851586e-02 ,  6.11734810795629e-02 ), (  5.61350142569206e-03 , -3.51401203977188e-02 ,  7.55136988866750e-02 ), ( -8.61049745184722e-03 ,  9.34488100012719e-03 ,  7.54880974356862e-02 ), ( -2.08306110857868e-03 , -2.89191085757777e-03 ,  4.03868197279044e-02 ), ( -5.77438653909533e-03 ,  9.64928220907088e-03 ,  3.61004204614304e-02 ), (  2.71548615893904e-03 , -1.30789072162389e-02 ,  1.96979142124408e-02 ), (  9.01654505317240e-03 , -2.20261826877445e-02 , -2.64884795675305e-02 ), (  8.70551878740283e-03 , -2.37622854338400e-02 , -1.48577425980512e-02 ), (  6.57817314530784e-03 , -1.35174371713845e-02 , -3.02836212361381e-02 ), (  1.50644910475842e-02 , -4.66183167563982e-02 , -2.09959283310228e-03 ), (  2.77292875578808e-02 , -8.83766259112437e-02 ,  7.15349274759623e-03 ), (  1.43436005142690e-02 , -4.68820099433303e-02 ,  8.71210519613895e-03 ), (  1.42893406669391e-02 , -4.40246300593357e-02 , -2.82851322219024e-03 ), (  9.37614206359767e-03 , -3.71168203279471e-02 ,  3.34801668491546e-02 ), ( -7.45360757258783e-04 , -1.54469884200433e-02 ,  7.63350951705038e-02 ), ( -3.74542386156819e-03 ,  4.05796942472545e-03 ,  3.28656966491896e-02 ), ( -5.81287991845206e-03 ,  1.11108772852015e-02 ,  3.03413992192289e-02 ), ( -7.30600279987893e-03 ,  1.78434469740859e-02 ,  2.14809824211243e-02 ), ( -1.63716194505806e-02 ,  5.20078778820190e-02 , -3.49150141876509e-03 ), ( -9.82228967181316e-03 ,  3.57418436312302e-02 , -2.15857699885616e-02 ), ( -1.38718942693465e-02 ,  4.99760774537983e-02 , -2.83312021543967e-02 ), ( -2.05092887520622e-03 ,  1.48658588304507e-02 , -3.62938698788685e-02 ), (  1.05217736834276e-02 , -1.58572613080413e-02 , -7.31877103025308e-02 ), (  4.32888255023710e-03 , -8.72137630605546e-04 , -5.43793223663522e-02 ), (  3.28969909537636e-03 ,  5.96243711290140e-03 , -6.97728044235884e-02 ), (  7.12885665987956e-03 , -1.49433842714813e-02 , -3.15548733162422e-02 ), (  1.31781063569408e-02 , -4.15389021041050e-02 ,  1.41874342019563e-03 ), (  5.39047621159515e-04 ,  1.59798991413939e-03 , -1.40993565514254e-02 ), (  4.69602162734545e-04 ,  3.18766520365181e-03 , -1.99927400393244e-02 ), ( -6.51622058373524e-03 ,  2.04292485461563e-02 , -2.26519647382133e-04 ), ( -2.05899546307361e-02 ,  5.76622094085089e-02 ,  2.88694586745090e-02 ), ( -1.90249363443350e-02 ,  6.31966262801517e-02 , -1.59081022548893e-02 ), ( -2.27391746568829e-02 ,  7.51313288340186e-02 , -1.72826679888529e-02 ), ( -1.69927675860640e-02 ,  7.24134595931749e-02 , -8.27698731950902e-02 ), ( -2.01217530075865e-02 ,  8.65842216823478e-02 , -1.01603973274608e-01 ), ( -8.68915196928372e-03 ,  4.65074767613662e-02 , -8.30265180199556e-02 ), ( -1.87053800613670e-02 ,  6.66594018957553e-02 , -3.50674513075242e-02 ), ( -2.45844639056470e-02 ,  9.28554718936520e-02 , -6.86107244708341e-02 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 16, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 16, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: getnumatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: Executing script function "cv_getnumatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: getnumactiveatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: Executing script function "cv_getnumactiveatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: getnumactiveatomgroups
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: Executing script function "cv_getnumactiveatomgroups"
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 17
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 17, atoms_ids[size = 51] = { 3, 13, 23, 33, 43, 53, 63, 73, 83, 98, 0, 5, 9, 10, 11, 15, 19, 20, 21, 25, 29, 30, 31, 35, 39, 40, 41, 45, 49, 50, 51, 55, 59, 60, 61, 65, 69, 70, 71, 75, 79, 80, 81, 85, 89, 90, 91, 92, 93, 96, 100 }
+colvars: Step 17, atoms_refcount[size = 51] = { 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2 }
+colvars: Step 17, atoms_masses[size = 51] = { 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011 }
+colvars: Step 17, atoms_charges[size = 51] = { -0.1, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, -0.62, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, -0.27 }
+colvars: Step 17, atoms_positions[size = 51] = { (  6.98161373431958e+00 , -5.46930447914904e-01 , -5.95004790465557e-01 ), (  6.16858574027749e+00 , -1.45173936390902e-01 ,  3.19413443347359e+00 ), (  5.23619141464350e+00 ,  3.58413771183494e+00 ,  2.91462044195537e+00 ), (  2.65195362896672e+00 ,  3.02187350952943e+00 , -1.08341772824846e-01 ), (  1.17630755791138e+00 ,  1.07899791709735e-01 ,  1.69305670761448e+00 ), (  8.51987930043542e-01 ,  1.96841119501618e+00 ,  5.02670292741534e+00 ), ( -1.51116882016278e+00 ,  4.54585747453814e+00 ,  3.47526581238745e+00 ), ( -3.75951649017049e+00 ,  1.82097294856739e+00 ,  2.00486410156684e+00 ), ( -3.72338871222330e+00 ,  3.62579539864896e-02 ,  5.44133506196972e+00 ), ( -4.81914875580783e+00 ,  3.19261004279224e+00 ,  7.23018145226995e+00 ), (  8.31842640890124e+00 ,  4.27666563991377e-02 , -7.55814165289470e-01 ), (  7.05496473779038e+00 , -2.04419265515020e+00 , -9.47798924092956e-01 ), (  6.17165466731570e+00 , -3.50661228272422e-01 ,  7.10147761082447e-01 ), (  4.98563105360030e+00 , -1.72375088847105e-01 ,  7.18392575573988e-01 ), (  6.87031875639091e+00 , -2.65755508115362e-01 ,  1.88517838842659e+00 ), (  7.07759256602283e+00 , -3.53873038906572e-01 ,  4.29096223182200e+00 ), (  5.28414969071837e+00 ,  1.10309488348566e+00 ,  3.33363115440586e+00 ), (  4.13204874507385e+00 ,  1.03087987802521e+00 ,  3.66451906155028e+00 ), (  5.84941495190331e+00 ,  2.24613913620191e+00 ,  2.99513585924582e+00 ), (  6.32570445219753e+00 ,  4.50709396482175e+00 ,  2.39282349326215e+00 ), (  3.89697554112079e+00 ,  3.72362972100010e+00 ,  2.04072087393042e+00 ), (  2.80264953840457e+00 ,  4.15125725402617e+00 ,  2.50182320814122e+00 ), (  3.92120535314590e+00 ,  3.24192473108118e+00 ,  7.33275138710238e-01 ), (  3.03760346030567e+00 ,  2.71709372170948e+00 , -1.52575473615491e+00 ), (  1.58933626987086e+00 ,  2.19505672846082e+00 ,  4.73037859038400e-01 ), (  3.97435079025353e-01 ,  2.55282941625953e+00 ,  5.20023192026839e-01 ), (  2.02248215076224e+00 ,  1.02878118609567e+00 ,  1.07862299238941e+00 ), (  2.03355528944045e+00 , -1.11677096479422e+00 ,  2.00584780317634e+00 ), (  5.57095803785503e-01 ,  6.08564289550157e-01 ,  2.93041033253442e+00 ), ( -6.20108375355126e-01 ,  3.49594334029527e-01 ,  3.16490186018110e+00 ), (  1.32424116087050e+00 ,  1.34559724726418e+00 ,  3.80406867682204e+00 ), (  2.05356881044579e+00 ,  2.65930414003065e+00 ,  5.66125416784870e+00 ), ( -3.38682478026601e-01 ,  2.91622090530135e+00 ,  4.96825819395479e+00 ), ( -1.14679353516258e+00 ,  3.05894421428331e+00 ,  5.89593549427650e+00 ), ( -4.95456247157830e-01 ,  3.56542447261429e+00 ,  3.84883442061416e+00 ), ( -7.05918947191323e-01 ,  5.40854235899091e+00 ,  2.45650820567437e+00 ), ( -2.77009272878594e+00 ,  3.87594044478412e+00 ,  2.90788516185326e+00 ), ( -3.82111847761655e+00 ,  4.49206379501208e+00 ,  2.81908711983506e+00 ), ( -2.61290545334059e+00 ,  2.67038135355322e+00 ,  2.42373366718188e+00 ), ( -3.40203620539403e+00 ,  8.83304370040022e-01 ,  8.95022442095609e-01 ), ( -4.32391034156290e+00 ,  1.06735870803655e+00 ,  3.22805398229467e+00 ), ( -5.51003958205363e+00 ,  8.40441207147368e-01 ,  3.32954846397289e+00 ), ( -3.38355198439083e+00 ,  6.81708889563793e-01 ,  4.18564906167931e+00 ), ( -2.38520263482903e+00 , -3.14375701461253e-01 ,  6.17435317935263e+00 ), ( -4.46615882900850e+00 ,  1.00111836711645e+00 ,  6.44390942057885e+00 ), ( -5.34814587140257e+00 ,  6.03750779228814e-01 ,  7.21361020375718e+00 ), ( -6.23297091659691e+00 ,  3.58934024001857e+00 ,  6.72245008981203e+00 ), ( -6.94659889839222e+00 ,  4.29880323258107e+00 ,  7.46276963493827e+00 ), ( -6.75069434733693e+00 ,  3.19386110455520e+00 ,  5.51604433829556e+00 ), ( -4.12971091235709e+00 ,  2.25920129969455e+00 ,  6.43372631881558e+00 ), ( -4.10357371665396e+00 ,  4.58768136737181e+00 ,  7.29177501268788e+00 ) }
+colvars: Step 17, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 17, atom_groups_ids[size = 0] = 
+colvars: Step 17, atom_groups_refcount[size = 0] = 
+colvars: Step 17, atom_groups_masses[size = 0] = 
+colvars: Step 17, atom_groups_charges[size = 0] = 
+colvars: Step 17, atom_groups_coms[size = 0] = 
+colvars: Step 17, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 17, volmaps_ids[size = 0] = 
+colvars: Step 17, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 17
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   [3/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = fitting, cvc = 0
+colvars:   [2/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = main, cvc = 0
+colvars:   Calculating colvar "fitting", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar "main", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:     Colvar component no. 1 within colvar "main" has value (  6.98161373431958e+00 , -5.46930447914904e-01 , -5.95004790465557e-01 ,  6.16858574027749e+00 , -1.45173936390902e-01 ,  3.19413443347359e+00 ,  5.23619141464350e+00 ,  3.58413771183494e+00 ,  2.91462044195537e+00 ,  2.65195362896672e+00 ,  3.02187350952943e+00 , -1.08341772824846e-01 ,  1.17630755791138e+00 ,  1.07899791709735e-01 ,  1.69305670761448e+00 ,  8.51987930043542e-01 ,  1.96841119501618e+00 ,  5.02670292741534e+00 , -1.51116882016278e+00 ,  4.54585747453814e+00 ,  3.47526581238745e+00 , -3.75951649017049e+00 ,  1.82097294856739e+00 ,  2.00486410156684e+00 , -3.72338871222330e+00 ,  3.62579539864896e-02 ,  5.44133506196972e+00 , -4.81914875580783e+00 ,  3.19261004279224e+00 ,  7.23018145226995e+00 ).
+colvars:   Calculating gradients of colvar "main".
+colvars:     Colvar component no. 1 within colvar "one" has value (  9.99752003051336e-01 ,  1.49026874155466e-02 ,  1.17705275652892e-02 , -1.16317231514313e-02 ).
+colvars:     Done calculating gradients of colvar "main".
+colvars:   Calculating gradients of colvar "one".
+colvars:     Calculating fit gradients.
+colvars:   Done calculating colvar "main".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Colvar component no. 1 within colvar "fitting" has value (  8.31842640890124e+00 ,  4.27666563991377e-02 , -7.55814165289470e-01 ,  6.98161373431958e+00 , -5.46930447914904e-01 , -5.95004790465557e-01 ,  7.05496473779038e+00 , -2.04419265515020e+00 , -9.47798924092956e-01 ,  6.17165466731570e+00 , -3.50661228272422e-01 ,  7.10147761082447e-01 ,  4.98563105360030e+00 , -1.72375088847105e-01 ,  7.18392575573988e-01 ,  6.87031875639091e+00 , -2.65755508115362e-01 ,  1.88517838842659e+00 ,  6.16858574027749e+00 , -1.45173936390902e-01 ,  3.19413443347359e+00 ,  7.07759256602283e+00 , -3.53873038906572e-01 ,  4.29096223182200e+00 ,  5.28414969071837e+00 ,  1.10309488348566e+00 ,  3.33363115440586e+00 ,  4.13204874507385e+00 ,  1.03087987802521e+00 ,  3.66451906155028e+00 ,  5.84941495190331e+00 ,  2.24613913620191e+00 ,  2.99513585924582e+00 ,  5.23619141464350e+00 ,  3.58413771183494e+00 ,  2.91462044195537e+00 ,  6.32570445219753e+00 ,  4.50709396482175e+00 ,  2.39282349326215e+00 ,  3.89697554112079e+00 ,  3.72362972100010e+00 ,  2.04072087393042e+00 ,  2.80264953840457e+00 ,  4.15125725402617e+00 ,  2.50182320814122e+00 ,  3.92120535314590e+00 ,  3.24192473108118e+00 ,  7.33275138710238e-01 ,  2.65195362896672e+00 ,  3.02187350952943e+00 , -1.08341772824846e-01 ,  3.03760346030567e+00 ,  2.71709372170948e+00 , -1.52575473615491e+00 ,  1.58933626987086e+00 ,  2.19505672846082e+00 ,  4.73037859038400e-01 ,  3.97435079025353e-01 ,  2.55282941625953e+00 ,  5.20023192026839e-01 ,  2.02248215076224e+00 ,  1.02878118609567e+00 ,  1.07862299238941e+00 ,  1.17630755791138e+00 ,  1.07899791709735e-01 ,  1.69305670761448e+00 ,  2.03355528944045e+00 , -1.11677096479422e+00 ,  2.00584780317634e+00 ,  5.57095803785503e-01 ,  6.08564289550157e-01 ,  2.93041033253442e+00 , -6.20108375355126e-01 ,  3.49594334029527e-01 ,  3.16490186018110e+00 ,  1.32424116087050e+00 ,  1.34559724726418e+00 ,  3.80406867682204e+00 ,  8.51987930043542e-01 ,  1.96841119501618e+00 ,  5.02670292741534e+00 ,  2.05356881044579e+00 ,  2.65930414003065e+00 ,  5.66125416784870e+00 , -3.38682478026601e-01 ,  2.91622090530135e+00 ,  4.96825819395479e+00 , -1.14679353516258e+00 ,  3.05894421428331e+00 ,  5.89593549427650e+00 , -4.95456247157830e-01 ,  3.56542447261429e+00 ,  3.84883442061416e+00 , -1.51116882016278e+00 ,  4.54585747453814e+00 ,  3.47526581238745e+00 , -7.05918947191323e-01 ,  5.40854235899091e+00 ,  2.45650820567437e+00 , -2.77009272878594e+00 ,  3.87594044478412e+00 ,  2.90788516185326e+00 , -3.82111847761655e+00 ,  4.49206379501208e+00 ,  2.81908711983506e+00 , -2.61290545334059e+00 ,  2.67038135355322e+00 ,  2.42373366718188e+00 , -3.75951649017049e+00 ,  1.82097294856739e+00 ,  2.00486410156684e+00 , -3.40203620539403e+00 ,  8.83304370040022e-01 ,  8.95022442095609e-01 , -4.32391034156290e+00 ,  1.06735870803655e+00 ,  3.22805398229467e+00 , -5.51003958205363e+00 ,  8.40441207147368e-01 ,  3.32954846397289e+00 , -3.38355198439083e+00 ,  6.81708889563793e-01 ,  4.18564906167931e+00 , -3.72338871222330e+00 ,  3.62579539864896e-02 ,  5.44133506196972e+00 , -2.38520263482903e+00 , -3.14375701461253e-01 ,  6.17435317935263e+00 , -4.46615882900850e+00 ,  1.00111836711645e+00 ,  6.44390942057885e+00 , -5.34814587140257e+00 ,  6.03750779228814e-01 ,  7.21361020375718e+00 , -6.23297091659691e+00 ,  3.58934024001857e+00 ,  6.72245008981203e+00 , -6.94659889839222e+00 ,  4.29880323258107e+00 ,  7.46276963493827e+00 , -6.75069434733693e+00 ,  3.19386110455520e+00 ,  5.51604433829556e+00 , -4.12971091235709e+00 ,  2.25920129969455e+00 ,  6.43372631881558e+00 , -4.81914875580783e+00 ,  3.19261004279224e+00 ,  7.23018145226995e+00 , -4.10357371665396e+00 ,  4.58768136737181e+00 ,  7.29177501268788e+00 ).
+colvars:   Calculating gradients of colvar "fitting".
+colvars:     Done calculating gradients of colvar "fitting".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:   Done calculating colvar "fitting".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value (  9.99752003051336e-01 ,  1.49026874155466e-02 ,  1.17705275652892e-02 , -1.16317231514313e-02 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "main"'s properties.
+colvars:   Colvar "main" has value (  6.98161373431958e+00 , -5.46930447914904e-01 , -5.95004790465557e-01 ,  6.16858574027749e+00 , -1.45173936390902e-01 ,  3.19413443347359e+00 ,  5.23619141464350e+00 ,  3.58413771183494e+00 ,  2.91462044195537e+00 ,  2.65195362896672e+00 ,  3.02187350952943e+00 , -1.08341772824846e-01 ,  1.17630755791138e+00 ,  1.07899791709735e-01 ,  1.69305670761448e+00 ,  8.51987930043542e-01 ,  1.96841119501618e+00 ,  5.02670292741534e+00 , -1.51116882016278e+00 ,  4.54585747453814e+00 ,  3.47526581238745e+00 , -3.75951649017049e+00 ,  1.82097294856739e+00 ,  2.00486410156684e+00 , -3.72338871222330e+00 ,  3.62579539864896e-02 ,  5.44133506196972e+00 , -4.81914875580783e+00 ,  3.19261004279224e+00 ,  7.23018145226995e+00 ).
+colvars:   Done calculating colvar "main"'s properties.
+colvars:   Calculating colvar "fitting"'s properties.
+colvars:   Colvar "fitting" has value (  8.31842640890124e+00 ,  4.27666563991377e-02 , -7.55814165289470e-01 ,  6.98161373431958e+00 , -5.46930447914904e-01 , -5.95004790465557e-01 ,  7.05496473779038e+00 , -2.04419265515020e+00 , -9.47798924092956e-01 ,  6.17165466731570e+00 , -3.50661228272422e-01 ,  7.10147761082447e-01 ,  4.98563105360030e+00 , -1.72375088847105e-01 ,  7.18392575573988e-01 ,  6.87031875639091e+00 , -2.65755508115362e-01 ,  1.88517838842659e+00 ,  6.16858574027749e+00 , -1.45173936390902e-01 ,  3.19413443347359e+00 ,  7.07759256602283e+00 , -3.53873038906572e-01 ,  4.29096223182200e+00 ,  5.28414969071837e+00 ,  1.10309488348566e+00 ,  3.33363115440586e+00 ,  4.13204874507385e+00 ,  1.03087987802521e+00 ,  3.66451906155028e+00 ,  5.84941495190331e+00 ,  2.24613913620191e+00 ,  2.99513585924582e+00 ,  5.23619141464350e+00 ,  3.58413771183494e+00 ,  2.91462044195537e+00 ,  6.32570445219753e+00 ,  4.50709396482175e+00 ,  2.39282349326215e+00 ,  3.89697554112079e+00 ,  3.72362972100010e+00 ,  2.04072087393042e+00 ,  2.80264953840457e+00 ,  4.15125725402617e+00 ,  2.50182320814122e+00 ,  3.92120535314590e+00 ,  3.24192473108118e+00 ,  7.33275138710238e-01 ,  2.65195362896672e+00 ,  3.02187350952943e+00 , -1.08341772824846e-01 ,  3.03760346030567e+00 ,  2.71709372170948e+00 , -1.52575473615491e+00 ,  1.58933626987086e+00 ,  2.19505672846082e+00 ,  4.73037859038400e-01 ,  3.97435079025353e-01 ,  2.55282941625953e+00 ,  5.20023192026839e-01 ,  2.02248215076224e+00 ,  1.02878118609567e+00 ,  1.07862299238941e+00 ,  1.17630755791138e+00 ,  1.07899791709735e-01 ,  1.69305670761448e+00 ,  2.03355528944045e+00 , -1.11677096479422e+00 ,  2.00584780317634e+00 ,  5.57095803785503e-01 ,  6.08564289550157e-01 ,  2.93041033253442e+00 , -6.20108375355126e-01 ,  3.49594334029527e-01 ,  3.16490186018110e+00 ,  1.32424116087050e+00 ,  1.34559724726418e+00 ,  3.80406867682204e+00 ,  8.51987930043542e-01 ,  1.96841119501618e+00 ,  5.02670292741534e+00 ,  2.05356881044579e+00 ,  2.65930414003065e+00 ,  5.66125416784870e+00 , -3.38682478026601e-01 ,  2.91622090530135e+00 ,  4.96825819395479e+00 , -1.14679353516258e+00 ,  3.05894421428331e+00 ,  5.89593549427650e+00 , -4.95456247157830e-01 ,  3.56542447261429e+00 ,  3.84883442061416e+00 , -1.51116882016278e+00 ,  4.54585747453814e+00 ,  3.47526581238745e+00 , -7.05918947191323e-01 ,  5.40854235899091e+00 ,  2.45650820567437e+00 , -2.77009272878594e+00 ,  3.87594044478412e+00 ,  2.90788516185326e+00 , -3.82111847761655e+00 ,  4.49206379501208e+00 ,  2.81908711983506e+00 , -2.61290545334059e+00 ,  2.67038135355322e+00 ,  2.42373366718188e+00 , -3.75951649017049e+00 ,  1.82097294856739e+00 ,  2.00486410156684e+00 , -3.40203620539403e+00 ,  8.83304370040022e-01 ,  8.95022442095609e-01 , -4.32391034156290e+00 ,  1.06735870803655e+00 ,  3.22805398229467e+00 , -5.51003958205363e+00 ,  8.40441207147368e-01 ,  3.32954846397289e+00 , -3.38355198439083e+00 ,  6.81708889563793e-01 ,  4.18564906167931e+00 , -3.72338871222330e+00 ,  3.62579539864896e-02 ,  5.44133506196972e+00 , -2.38520263482903e+00 , -3.14375701461253e-01 ,  6.17435317935263e+00 , -4.46615882900850e+00 ,  1.00111836711645e+00 ,  6.44390942057885e+00 , -5.34814587140257e+00 ,  6.03750779228814e-01 ,  7.21361020375718e+00 , -6.23297091659691e+00 ,  3.58934024001857e+00 ,  6.72245008981203e+00 , -6.94659889839222e+00 ,  4.29880323258107e+00 ,  7.46276963493827e+00 , -6.75069434733693e+00 ,  3.19386110455520e+00 ,  5.51604433829556e+00 , -4.12971091235709e+00 ,  2.25920129969455e+00 ,  6.43372631881558e+00 , -4.81914875580783e+00 ,  3.19261004279224e+00 ,  7.23018145226995e+00 , -4.10357371665396e+00 ,  4.58768136737181e+00 ,  7.29177501268788e+00 ).
+colvars:   Done calculating colvar "fitting"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( -0.24972 , 17.1768 , 17.2771 , 18.0268 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( -0.24972 , 17.1768 , 17.2771 , 18.0268 ) to colvar "one".
+colvars: Adding total bias energy: 11.4822
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "main".
+colvars:   Done updating colvar "main".
+colvars:   Updating colvar "fitting".
+colvars:   Done updating colvar "fitting".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( -0.24972 , 17.1768 , 17.2771 , 18.0268 )
+colvars:   Applying force on main group :
+colvars:   ( -0.0916539 , 0.385511 , -0.481418 )
+colvars:   ( 0.0152108 , 0.0384861 , -0.307337 )
+colvars:   ( -0.0458583 , 0.103569 , 0.0966761 )
+colvars:   ( -0.116828 , 0.310212 , 0.0710794 )
+colvars:   ( -0.0221691 , 0.120557 , -0.219653 )
+colvars:   ( 0.0842992 , -0.226004 , -0.043108 )
+colvars:   ( 0.00816662 , -0.106306 , 0.314827 )
+colvars:   ( -0.0496581 , 0.0831902 , 0.214132 )
+colvars:   ( 0.0808682 , -0.233823 , 0.0229594 )
+colvars:   ( 0.137622 , -0.475392 , 0.331842 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.0246652 , -0.0993622 , 0.095732 )
+colvars:   ( 0.0200547 , -0.081945 , 0.0828289 )
+colvars:   ( 0.0266487 , -0.09719 , 0.0595549 )
+colvars:   ( 0.0124623 , -0.0557702 , 0.0724034 )
+colvars:   ( 0.0126018 , -0.0536203 , 0.0612364 )
+colvars:   ( 0.00562084 , -0.0350953 , 0.0755763 )
+colvars:   ( -0.00250275 , -0.00823786 , 0.0693803 )
+colvars:   ( -0.00860827 , 0.00944407 , 0.0755324 )
+colvars:   ( -0.00208429 , -0.00283671 , 0.0404079 )
+colvars:   ( -0.00577487 , 0.00970643 , 0.0361178 )
+colvars:   ( 0.00270805 , -0.0130373 , 0.0196985 )
+colvars:   ( 0.00403671 , -0.0106296 , -0.00864803 )
+colvars:   ( 0.00899649 , -0.0220081 , -0.0265342 )
+colvars:   ( 0.00869473 , -0.0237631 , -0.0148802 )
+colvars:   ( 0.00656501 , -0.0135218 , -0.0303211 )
+colvars:   ( 0.015059 , -0.0466399 , -0.00210071 )
+colvars:   ( 0.01977 , -0.060727 , -0.00493129 )
+colvars:   ( 0.0277317 , -0.0884477 , 0.00718007 )
+colvars:   ( 0.014347 , -0.0469209 , 0.00873279 )
+colvars:   ( 0.0142925 , -0.0440755 , -0.00281534 )
+colvars:   ( 0.00938445 , -0.0371324 , 0.0335213 )
+colvars:   ( 0.00323406 , -0.0212632 , 0.0481056 )
+colvars:   ( -0.000726988 , -0.0154241 , 0.0764136 )
+colvars:   ( -0.00373665 , 0.00407353 , 0.0328988 )
+colvars:   ( -0.0058022 , 0.0111221 , 0.030375 )
+colvars:   ( -0.00730354 , 0.0178776 , 0.0214937 )
+colvars:   ( -0.0133442 , 0.0407982 , 0.00415264 )
+colvars:   ( -0.0163807 , 0.0520777 , -0.00352026 )
+colvars:   ( -0.00982908 , 0.0357666 , -0.0216173 )
+colvars:   ( -0.0138789 , 0.0500043 , -0.0283699 )
+colvars:   ( -0.00206079 , 0.0148651 , -0.0363347 )
+colvars:   ( 0.00226939 , 0.00684774 , -0.0602258 )
+colvars:   ( 0.0105048 , -0.0159066 , -0.0732554 )
+colvars:   ( 0.00432121 , -0.000917336 , -0.0544232 )
+colvars:   ( 0.00328012 , 0.00590931 , -0.0698301 )
+colvars:   ( 0.0071284 , -0.0149955 , -0.0315702 )
+colvars:   ( 0.00863861 , -0.0218232 , -0.0224973 )
+colvars:   ( 0.0131907 , -0.0416155 , 0.00145046 )
+colvars:   ( 0.000547381 , 0.00155123 , -0.0140928 )
+colvars:   ( 0.000479435 , 0.00312913 , -0.0199872 )
+colvars:   ( -0.0065073 , 0.020414 , -0.0002151 )
+colvars:   ( -0.0147181 , 0.0442583 , 0.00777702 )
+colvars:   ( -0.0205769 , 0.0577013 , 0.0288967 )
+colvars:   ( -0.0190203 , 0.0632108 , -0.0159219 )
+colvars:   ( -0.0227329 , 0.0751478 , -0.0172969 )
+colvars:   ( -0.0170051 , 0.0724073 , -0.0828532 )
+colvars:   ( -0.0201387 , 0.0865809 , -0.101709 )
+colvars:   ( -0.00869932 , 0.046472 , -0.0831007 )
+colvars:   ( -0.0187081 , 0.0666773 , -0.0351058 )
+colvars:   ( -0.0224929 , 0.0839663 , -0.0586123 )
+colvars:   ( -0.0246003 , 0.0928971 , -0.0686965 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 17.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: colvarmodule::end_of_step(), step = 17.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "main".
+colvars:   End of step for colvar "fitting".
+colvars: ----------------------------------------------------------------------
+colvars: Step 17, atoms_new_colvar_forces = { ( -7.15991844821387e-02 ,  3.03566046493554e-01 , -3.98589394335568e-01 ), (  1.27080880761104e-02 ,  3.02482168390730e-02 , -2.37956547495990e-01 ), ( -4.18215965128955e-02 ,  9.29391300559080e-02 ,  8.80280661517742e-02 ), ( -9.70578106655439e-02 ,  2.49485275638335e-01 ,  6.61481548320793e-02 ), ( -1.89349892460272e-02 ,  9.92934578601701e-02 , -1.71547671981010e-01 ), (  7.09549756938869e-02 , -1.85205681928521e-01 , -3.89553397840212e-02 ), (  1.04360069804477e-02 , -9.94579562621154e-02 ,  2.54601524564221e-01 ), ( -4.10194911993123e-02 ,  6.13670159681508e-02 ,  1.91634456228622e-01 ), (  6.61500758622970e-02 , -1.89564992241884e-01 ,  3.07364530191407e-02 ), (  1.15129312716163e-01 , -3.91425701068371e-01 ,  2.73230025879347e-01 ), (  2.46652291494805e-02 , -9.93621704587276e-02 ,  9.57319835750408e-02 ), (  2.66487201515362e-02 , -9.71899657435524e-02 ,  5.95549496710853e-02 ), (  1.24622672888664e-02 , -5.57702453559136e-02 ,  7.24033746190143e-02 ), (  1.26017842784006e-02 , -5.36203395040831e-02 ,  6.12364446426536e-02 ), (  5.62084309259652e-03 , -3.50953115725840e-02 ,  7.55762909057078e-02 ), ( -8.60826813568425e-03 ,  9.44406645854299e-03 ,  7.55323767690547e-02 ), ( -2.08429098101708e-03 , -2.83671367062416e-03 ,  4.04078631431500e-02 ), ( -5.77487048564609e-03 ,  9.70643059913453e-03 ,  3.61177754946845e-02 ), (  2.70805118577230e-03 , -1.30373194634879e-02 ,  1.96985074289443e-02 ), (  8.99648984984501e-03 , -2.20080768587484e-02 , -2.65342276660742e-02 ), (  8.69473273520900e-03 , -2.37630816502961e-02 , -1.48802114220181e-02 ), (  6.56501421850287e-03 , -1.35217932541125e-02 , -3.03210592179037e-02 ), (  1.50590452715200e-02 , -4.66398655552029e-02 , -2.10071241619051e-03 ), (  2.77316589065011e-02 , -8.84477423995500e-02 ,  7.18007358178622e-03 ), (  1.43470225305447e-02 , -4.69209172028335e-02 ,  8.73278967907639e-03 ), (  1.42925048375785e-02 , -4.40754955097007e-02 , -2.81534258881912e-03 ), (  9.38444695561449e-03 , -3.71324088332392e-02 ,  3.35213337177348e-02 ), ( -7.26987884782428e-04 , -1.54240642662770e-02 ,  7.64135749901224e-02 ), ( -3.73665213056788e-03 ,  4.07353264834062e-03 ,  3.28987833829794e-02 ), ( -5.80219750707640e-03 ,  1.11221101587789e-02 ,  3.03749870854370e-02 ), ( -7.30353687369275e-03 ,  1.78775846305822e-02 ,  2.14936665260160e-02 ), ( -1.63806520613838e-02 ,  5.20777052185658e-02 , -3.52025758798729e-03 ), ( -9.82908388362489e-03 ,  3.57666323257724e-02 , -2.16173158817409e-02 ), ( -1.38788964719874e-02 ,  5.00043362505760e-02 , -2.83698539092529e-02 ), ( -2.06079367882705e-03 ,  1.48650968594908e-02 , -3.63347462413643e-02 ), (  1.05048058308129e-02 , -1.59065676245395e-02 , -7.32554311863814e-02 ), (  4.32121096086671e-03 , -9.17335633906933e-04 , -5.44231732871726e-02 ), (  3.28011518369857e-03 ,  5.90930783998450e-03 , -6.98300821185564e-02 ), (  7.12840086648953e-03 , -1.49955402368339e-02 , -3.15702448585199e-02 ), (  1.31906996331723e-02 , -4.16155160943026e-02 ,  1.45046337050662e-03 ), (  5.47380948155791e-04 ,  1.55122543651116e-03 , -1.40928369624718e-02 ), (  4.79435149741411e-04 ,  3.12912676270521e-03 , -1.99871975294202e-02 ), ( -6.50729574857995e-03 ,  2.04140395217321e-02 , -2.15099640596014e-04 ), ( -2.05769479255007e-02 ,  5.77012793802570e-02 ,  2.88966554445180e-02 ), ( -1.90202892635905e-02 ,  6.32108127600351e-02 , -1.59219288397588e-02 ), ( -2.27329271959792e-02 ,  7.51477831841043e-02 , -1.72969138581540e-02 ), ( -1.70051329242468e-02 ,  7.24073007431202e-02 , -8.28531707934525e-02 ), ( -2.01386533689387e-02 ,  8.65808706267130e-02 , -1.01708791742204e-01 ), ( -8.69931533541390e-03 ,  4.64720375584738e-02 , -8.31006752311498e-02 ), ( -1.87081206453085e-02 ,  6.66773226446364e-02 , -3.51058027924910e-02 ), ( -2.46003337460445e-02 ,  9.28970579261591e-02 , -6.86965453344270e-02 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 17, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 17, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: getnumatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: Executing script function "cv_getnumatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: getnumactiveatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: Executing script function "cv_getnumactiveatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: getnumactiveatomgroups
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: Executing script function "cv_getnumactiveatomgroups"
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 18
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 18, atoms_ids[size = 51] = { 3, 13, 23, 33, 43, 53, 63, 73, 83, 98, 0, 5, 9, 10, 11, 15, 19, 20, 21, 25, 29, 30, 31, 35, 39, 40, 41, 45, 49, 50, 51, 55, 59, 60, 61, 65, 69, 70, 71, 75, 79, 80, 81, 85, 89, 90, 91, 92, 93, 96, 100 }
+colvars: Step 18, atoms_refcount[size = 51] = { 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2 }
+colvars: Step 18, atoms_masses[size = 51] = { 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011 }
+colvars: Step 18, atoms_charges[size = 51] = { -0.1, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, -0.62, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, -0.27 }
+colvars: Step 18, atoms_positions[size = 51] = { (  6.97449734947607e+00 , -5.47808134007371e-01 , -5.87497076291308e-01 ), (  6.16478400768929e+00 , -1.51735840278890e-01 ,  3.19465498451155e+00 ), (  5.23834916979140e+00 ,  3.58214113341282e+00 ,  2.91717290465518e+00 ), (  2.65302261952828e+00 ,  3.01471878706075e+00 , -1.07413989120535e-01 ), (  1.17354153936579e+00 ,  1.12210486533412e-01 ,  1.69411502449577e+00 ), (  8.48911046259015e-01 ,  1.97235189136395e+00 ,  5.02588970652357e+00 ), ( -1.51426979697403e+00 ,  4.54428518509684e+00 ,  3.46473670533679e+00 ), ( -3.76466103489309e+00 ,  1.81310678920097e+00 ,  2.00235378599809e+00 ), ( -3.71520050105914e+00 ,  3.82616194620365e-02 ,  5.43787192954506e+00 ), ( -4.81409148715139e+00 ,  3.19577513268307e+00 ,  7.23475835678264e+00 ), (  8.31535822708584e+00 ,  4.23899561569954e-02 , -7.53198369093050e-01 ), (  7.05398429189009e+00 , -2.04635560099962e+00 , -9.43326011657834e-01 ), (  6.17000529439014e+00 , -3.59239249647058e-01 ,  7.15436283254258e-01 ), (  4.98211987427564e+00 , -1.68170371318526e-01 ,  7.21491276921323e-01 ), (  6.86440440050774e+00 , -2.65966163452302e-01 ,  1.89253384277864e+00 ), (  7.07487854317113e+00 , -3.54475329872067e-01 ,  4.29570124560701e+00 ), (  5.28820412886918e+00 ,  1.10007880079344e+00 ,  3.33677229097238e+00 ), (  4.13306495168684e+00 ,  1.02824738403551e+00 ,  3.66964990115015e+00 ), (  5.84483383956595e+00 ,  2.24739850348299e+00 ,  2.99353276041589e+00 ), (  6.32443072536376e+00 ,  4.50434557107580e+00 ,  2.38332939436494e+00 ), (  3.89202267489871e+00 ,  3.71836356806518e+00 ,  2.04191633243679e+00 ), (  2.79796936148934e+00 ,  4.15469351337485e+00 ,  2.49695450789214e+00 ), (  3.92824431965090e+00 ,  3.24153579662803e+00 ,  7.31941044240104e-01 ), (  3.04140057121614e+00 ,  2.71363435554484e+00 , -1.52074762964215e+00 ), (  1.59354319294042e+00 ,  2.19195942595647e+00 ,  4.62536292452320e-01 ), (  3.90039579386762e-01 ,  2.56262010816780e+00 ,  5.17005798292244e-01 ), (  2.03084199078053e+00 ,  1.04118440229783e+00 ,  1.07655490015984e+00 ), (  2.03632259588894e+00 , -1.11191250387906e+00 ,  2.00677787334977e+00 ), (  5.58633446427328e-01 ,  6.09322528559613e-01 ,  2.93362153845632e+00 ), ( -6.13725016099643e-01 ,  3.49488708595183e-01 ,  3.16374316425058e+00 ), (  1.32211716477699e+00 ,  1.34562375115966e+00 ,  3.79461370712043e+00 ), (  2.06219607051153e+00 ,  2.66884415060109e+00 ,  5.66789708239521e+00 ), ( -3.37327095880418e-01 ,  2.91590512321671e+00 ,  4.96778395762448e+00 ), ( -1.14342272086556e+00 ,  3.06046897875778e+00 ,  5.89339489296298e+00 ), ( -5.00896111169956e-01 ,  3.55412105077497e+00 ,  3.84880583680172e+00 ), ( -7.03087979035711e-01 ,  5.41046392100789e+00 ,  2.45934266065583e+00 ), ( -2.76736041350539e+00 ,  3.87907185310421e+00 ,  2.90456290699963e+00 ), ( -3.81968411527737e+00 ,  4.49820503748094e+00 ,  2.81757769434002e+00 ), ( -2.61635862042227e+00 ,  2.67322342085141e+00 ,  2.41663570658713e+00 ), ( -3.39796660949251e+00 ,  8.85432670571214e-01 ,  8.88275178171236e-01 ), ( -4.32562972228946e+00 ,  1.06855072699218e+00 ,  3.22259320067218e+00 ), ( -5.50612867151365e+00 ,  8.33319770544087e-01 ,  3.32982548696592e+00 ), ( -3.37760795896898e+00 ,  6.84808536882627e-01 ,  4.19385619164959e+00 ), ( -2.38669067542350e+00 , -3.14191400105746e-01 ,  6.17411576908559e+00 ), ( -4.46409638252639e+00 ,  9.98162053848095e-01 ,  6.44369645585639e+00 ), ( -5.35177276573183e+00 ,  6.02205161912385e-01 ,  7.21610996903272e+00 ), ( -6.23203089944233e+00 ,  3.59469976291079e+00 ,  6.72654487926828e+00 ), ( -6.95101700425259e+00 ,  4.29905851021590e+00 ,  7.46776563036093e+00 ), ( -6.74884065894173e+00 ,  3.19041425990672e+00 ,  5.51356451889491e+00 ), ( -4.12975000385446e+00 ,  2.25398964321332e+00 ,  6.42564815211718e+00 ), ( -4.10161213506057e+00 ,  4.58521207379435e+00 ,  7.28932245334770e+00 ) }
+colvars: Step 18, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 18, atom_groups_ids[size = 0] = 
+colvars: Step 18, atom_groups_refcount[size = 0] = 
+colvars: Step 18, atom_groups_masses[size = 0] = 
+colvars: Step 18, atom_groups_charges[size = 0] = 
+colvars: Step 18, atom_groups_coms[size = 0] = 
+colvars: Step 18, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 18, volmaps_ids[size = 0] = 
+colvars: Step 18, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 18
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   [1/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = main, cvc = 0
+colvars:   Calculating colvar components.
+colvars:   [2/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = fitting, cvc = 0
+colvars:   Calculating colvar "fitting", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar "main", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:     Colvar component no. 1 within colvar "one" has value (  9.99756683838998e-01 ,  1.45554555894403e-02 ,  1.17900504611689e-02 , -1.16493150853541e-02 ).
+colvars:   Calculating gradients of colvar "one".
+colvars:     Calculating fit gradients.
+colvars:     Colvar component no. 1 within colvar "main" has value (  6.97449734947607e+00 , -5.47808134007371e-01 , -5.87497076291308e-01 ,  6.16478400768929e+00 , -1.51735840278890e-01 ,  3.19465498451155e+00 ,  5.23834916979140e+00 ,  3.58214113341282e+00 ,  2.91717290465518e+00 ,  2.65302261952828e+00 ,  3.01471878706075e+00 , -1.07413989120535e-01 ,  1.17354153936579e+00 ,  1.12210486533412e-01 ,  1.69411502449577e+00 ,  8.48911046259015e-01 ,  1.97235189136395e+00 ,  5.02588970652357e+00 , -1.51426979697403e+00 ,  4.54428518509684e+00 ,  3.46473670533679e+00 , -3.76466103489309e+00 ,  1.81310678920097e+00 ,  2.00235378599809e+00 , -3.71520050105914e+00 ,  3.82616194620365e-02 ,  5.43787192954506e+00 , -4.81409148715139e+00 ,  3.19577513268307e+00 ,  7.23475835678264e+00 ).
+colvars:   Calculating gradients of colvar "main".
+colvars:     Done calculating gradients of colvar "main".
+colvars:   Done calculating colvar "main".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Colvar component no. 1 within colvar "fitting" has value (  8.31535822708584e+00 ,  4.23899561569954e-02 , -7.53198369093050e-01 ,  6.97449734947607e+00 , -5.47808134007371e-01 , -5.87497076291308e-01 ,  7.05398429189009e+00 , -2.04635560099962e+00 , -9.43326011657834e-01 ,  6.17000529439014e+00 , -3.59239249647058e-01 ,  7.15436283254258e-01 ,  4.98211987427564e+00 , -1.68170371318526e-01 ,  7.21491276921323e-01 ,  6.86440440050774e+00 , -2.65966163452302e-01 ,  1.89253384277864e+00 ,  6.16478400768929e+00 , -1.51735840278890e-01 ,  3.19465498451155e+00 ,  7.07487854317113e+00 , -3.54475329872067e-01 ,  4.29570124560701e+00 ,  5.28820412886918e+00 ,  1.10007880079344e+00 ,  3.33677229097238e+00 ,  4.13306495168684e+00 ,  1.02824738403551e+00 ,  3.66964990115015e+00 ,  5.84483383956595e+00 ,  2.24739850348299e+00 ,  2.99353276041589e+00 ,  5.23834916979140e+00 ,  3.58214113341282e+00 ,  2.91717290465518e+00 ,  6.32443072536376e+00 ,  4.50434557107580e+00 ,  2.38332939436494e+00 ,  3.89202267489871e+00 ,  3.71836356806518e+00 ,  2.04191633243679e+00 ,  2.79796936148934e+00 ,  4.15469351337485e+00 ,  2.49695450789214e+00 ,  3.92824431965090e+00 ,  3.24153579662803e+00 ,  7.31941044240104e-01 ,  2.65302261952828e+00 ,  3.01471878706075e+00 , -1.07413989120535e-01 ,  3.04140057121614e+00 ,  2.71363435554484e+00 , -1.52074762964215e+00 ,  1.59354319294042e+00 ,  2.19195942595647e+00 ,  4.62536292452320e-01 ,  3.90039579386762e-01 ,  2.56262010816780e+00 ,  5.17005798292244e-01 ,  2.03084199078053e+00 ,  1.04118440229783e+00 ,  1.07655490015984e+00 ,  1.17354153936579e+00 ,  1.12210486533412e-01 ,  1.69411502449577e+00 ,  2.03632259588894e+00 , -1.11191250387906e+00 ,  2.00677787334977e+00 ,  5.58633446427328e-01 ,  6.09322528559613e-01 ,  2.93362153845632e+00 , -6.13725016099643e-01 ,  3.49488708595183e-01 ,  3.16374316425058e+00 ,  1.32211716477699e+00 ,  1.34562375115966e+00 ,  3.79461370712043e+00 ,  8.48911046259015e-01 ,  1.97235189136395e+00 ,  5.02588970652357e+00 ,  2.06219607051153e+00 ,  2.66884415060109e+00 ,  5.66789708239521e+00 , -3.37327095880418e-01 ,  2.91590512321671e+00 ,  4.96778395762448e+00 , -1.14342272086556e+00 ,  3.06046897875778e+00 ,  5.89339489296298e+00 , -5.00896111169956e-01 ,  3.55412105077497e+00 ,  3.84880583680172e+00 , -1.51426979697403e+00 ,  4.54428518509684e+00 ,  3.46473670533679e+00 , -7.03087979035711e-01 ,  5.41046392100789e+00 ,  2.45934266065583e+00 , -2.76736041350539e+00 ,  3.87907185310421e+00 ,  2.90456290699963e+00 , -3.81968411527737e+00 ,  4.49820503748094e+00 ,  2.81757769434002e+00 , -2.61635862042227e+00 ,  2.67322342085141e+00 ,  2.41663570658713e+00 , -3.76466103489309e+00 ,  1.81310678920097e+00 ,  2.00235378599809e+00 , -3.39796660949251e+00 ,  8.85432670571214e-01 ,  8.88275178171236e-01 , -4.32562972228946e+00 ,  1.06855072699218e+00 ,  3.22259320067218e+00 , -5.50612867151365e+00 ,  8.33319770544087e-01 ,  3.32982548696592e+00 , -3.37760795896898e+00 ,  6.84808536882627e-01 ,  4.19385619164959e+00 , -3.71520050105914e+00 ,  3.82616194620365e-02 ,  5.43787192954506e+00 , -2.38669067542350e+00 , -3.14191400105746e-01 ,  6.17411576908559e+00 , -4.46409638252639e+00 ,  9.98162053848095e-01 ,  6.44369645585639e+00 , -5.35177276573183e+00 ,  6.02205161912385e-01 ,  7.21610996903272e+00 , -6.23203089944233e+00 ,  3.59469976291079e+00 ,  6.72654487926828e+00 , -6.95101700425259e+00 ,  4.29905851021590e+00 ,  7.46776563036093e+00 , -6.74884065894173e+00 ,  3.19041425990672e+00 ,  5.51356451889491e+00 , -4.12975000385446e+00 ,  2.25398964321332e+00 ,  6.42564815211718e+00 , -4.81409148715139e+00 ,  3.19577513268307e+00 ,  7.23475835678264e+00 , -4.10161213506057e+00 ,  4.58521207379435e+00 ,  7.28932245334770e+00 ).
+colvars:   Calculating gradients of colvar "fitting".
+colvars:     Done calculating gradients of colvar "fitting".
+colvars:   Done calculating colvar "fitting".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value (  9.99756683838998e-01 ,  1.45554555894403e-02 ,  1.17900504611689e-02 , -1.16493150853541e-02 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "main"'s properties.
+colvars:   Colvar "main" has value (  6.97449734947607e+00 , -5.47808134007371e-01 , -5.87497076291308e-01 ,  6.16478400768929e+00 , -1.51735840278890e-01 ,  3.19465498451155e+00 ,  5.23834916979140e+00 ,  3.58214113341282e+00 ,  2.91717290465518e+00 ,  2.65302261952828e+00 ,  3.01471878706075e+00 , -1.07413989120535e-01 ,  1.17354153936579e+00 ,  1.12210486533412e-01 ,  1.69411502449577e+00 ,  8.48911046259015e-01 ,  1.97235189136395e+00 ,  5.02588970652357e+00 , -1.51426979697403e+00 ,  4.54428518509684e+00 ,  3.46473670533679e+00 , -3.76466103489309e+00 ,  1.81310678920097e+00 ,  2.00235378599809e+00 , -3.71520050105914e+00 ,  3.82616194620365e-02 ,  5.43787192954506e+00 , -4.81409148715139e+00 ,  3.19577513268307e+00 ,  7.23475835678264e+00 ).
+colvars:   Done calculating colvar "main"'s properties.
+colvars:   Calculating colvar "fitting"'s properties.
+colvars:   Colvar "fitting" has value (  8.31535822708584e+00 ,  4.23899561569954e-02 , -7.53198369093050e-01 ,  6.97449734947607e+00 , -5.47808134007371e-01 , -5.87497076291308e-01 ,  7.05398429189009e+00 , -2.04635560099962e+00 , -9.43326011657834e-01 ,  6.17000529439014e+00 , -3.59239249647058e-01 ,  7.15436283254258e-01 ,  4.98211987427564e+00 , -1.68170371318526e-01 ,  7.21491276921323e-01 ,  6.86440440050774e+00 , -2.65966163452302e-01 ,  1.89253384277864e+00 ,  6.16478400768929e+00 , -1.51735840278890e-01 ,  3.19465498451155e+00 ,  7.07487854317113e+00 , -3.54475329872067e-01 ,  4.29570124560701e+00 ,  5.28820412886918e+00 ,  1.10007880079344e+00 ,  3.33677229097238e+00 ,  4.13306495168684e+00 ,  1.02824738403551e+00 ,  3.66964990115015e+00 ,  5.84483383956595e+00 ,  2.24739850348299e+00 ,  2.99353276041589e+00 ,  5.23834916979140e+00 ,  3.58214113341282e+00 ,  2.91717290465518e+00 ,  6.32443072536376e+00 ,  4.50434557107580e+00 ,  2.38332939436494e+00 ,  3.89202267489871e+00 ,  3.71836356806518e+00 ,  2.04191633243679e+00 ,  2.79796936148934e+00 ,  4.15469351337485e+00 ,  2.49695450789214e+00 ,  3.92824431965090e+00 ,  3.24153579662803e+00 ,  7.31941044240104e-01 ,  2.65302261952828e+00 ,  3.01471878706075e+00 , -1.07413989120535e-01 ,  3.04140057121614e+00 ,  2.71363435554484e+00 , -1.52074762964215e+00 ,  1.59354319294042e+00 ,  2.19195942595647e+00 ,  4.62536292452320e-01 ,  3.90039579386762e-01 ,  2.56262010816780e+00 ,  5.17005798292244e-01 ,  2.03084199078053e+00 ,  1.04118440229783e+00 ,  1.07655490015984e+00 ,  1.17354153936579e+00 ,  1.12210486533412e-01 ,  1.69411502449577e+00 ,  2.03632259588894e+00 , -1.11191250387906e+00 ,  2.00677787334977e+00 ,  5.58633446427328e-01 ,  6.09322528559613e-01 ,  2.93362153845632e+00 , -6.13725016099643e-01 ,  3.49488708595183e-01 ,  3.16374316425058e+00 ,  1.32211716477699e+00 ,  1.34562375115966e+00 ,  3.79461370712043e+00 ,  8.48911046259015e-01 ,  1.97235189136395e+00 ,  5.02588970652357e+00 ,  2.06219607051153e+00 ,  2.66884415060109e+00 ,  5.66789708239521e+00 , -3.37327095880418e-01 ,  2.91590512321671e+00 ,  4.96778395762448e+00 , -1.14342272086556e+00 ,  3.06046897875778e+00 ,  5.89339489296298e+00 , -5.00896111169956e-01 ,  3.55412105077497e+00 ,  3.84880583680172e+00 , -1.51426979697403e+00 ,  4.54428518509684e+00 ,  3.46473670533679e+00 , -7.03087979035711e-01 ,  5.41046392100789e+00 ,  2.45934266065583e+00 , -2.76736041350539e+00 ,  3.87907185310421e+00 ,  2.90456290699963e+00 , -3.81968411527737e+00 ,  4.49820503748094e+00 ,  2.81757769434002e+00 , -2.61635862042227e+00 ,  2.67322342085141e+00 ,  2.41663570658713e+00 , -3.76466103489309e+00 ,  1.81310678920097e+00 ,  2.00235378599809e+00 , -3.39796660949251e+00 ,  8.85432670571214e-01 ,  8.88275178171236e-01 , -4.32562972228946e+00 ,  1.06855072699218e+00 ,  3.22259320067218e+00 , -5.50612867151365e+00 ,  8.33319770544087e-01 ,  3.32982548696592e+00 , -3.37760795896898e+00 ,  6.84808536882627e-01 ,  4.19385619164959e+00 , -3.71520050105914e+00 ,  3.82616194620365e-02 ,  5.43787192954506e+00 , -2.38669067542350e+00 , -3.14191400105746e-01 ,  6.17411576908559e+00 , -4.46409638252639e+00 ,  9.98162053848095e-01 ,  6.44369645585639e+00 , -5.35177276573183e+00 ,  6.02205161912385e-01 ,  7.21610996903272e+00 , -6.23203089944233e+00 ,  3.59469976291079e+00 ,  6.72654487926828e+00 , -6.95101700425259e+00 ,  4.29905851021590e+00 ,  7.46776563036093e+00 , -6.74884065894173e+00 ,  3.19041425990672e+00 ,  5.51356451889491e+00 , -4.12975000385446e+00 ,  2.25398964321332e+00 ,  6.42564815211718e+00 , -4.81409148715139e+00 ,  3.19577513268307e+00 ,  7.23475835678264e+00 , -4.10161213506057e+00 ,  4.58521207379435e+00 ,  7.28932245334770e+00 ).
+colvars:   Done calculating colvar "fitting"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( -0.243937 , 17.1889 , 17.2775 , 18.0283 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( -0.243937 , 17.1889 , 17.2775 , 18.0283 ) to colvar "one".
+colvars: Adding total bias energy: 11.4881
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "main".
+colvars:   Done updating colvar "main".
+colvars:   Updating colvar "fitting".
+colvars:   Done updating colvar "fitting".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( -0.243937 , 17.1889 , 17.2775 , 18.0283 )
+colvars:   Applying force on main group :
+colvars:   ( -0.0915762 , 0.385562 , -0.482176 )
+colvars:   ( 0.0152502 , 0.0382727 , -0.30755 )
+colvars:   ( -0.0459114 , 0.103837 , 0.0968436 )
+colvars:   ( -0.116855 , 0.310687 , 0.0708977 )
+colvars:   ( -0.0221167 , 0.120487 , -0.220033 )
+colvars:   ( 0.0843119 , -0.226333 , -0.042937 )
+colvars:   ( 0.00810137 , -0.106136 , 0.31525 )
+colvars:   ( -0.0496803 , 0.0834693 , 0.214138 )
+colvars:   ( 0.0808983 , -0.234142 , 0.0230362 )
+colvars:   ( 0.137578 , -0.475702 , 0.33253 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.0246774 , -0.0993925 , 0.095837 )
+colvars:   ( 0.0200619 , -0.0819545 , 0.0829092 )
+colvars:   ( 0.0266501 , -0.097221 , 0.0596138 )
+colvars:   ( 0.0124681 , -0.0557608 , 0.0724675 )
+colvars:   ( 0.0126077 , -0.0536224 , 0.0612953 )
+colvars:   ( 0.00562539 , -0.0350561 , 0.0756317 )
+colvars:   ( -0.00249902 , -0.00817592 , 0.0694225 )
+colvars:   ( -0.00860607 , 0.00953712 , 0.0755675 )
+colvars:   ( -0.00208543 , -0.00278615 , 0.0404226 )
+colvars:   ( -0.00577488 , 0.00976017 , 0.03613 )
+colvars:   ( 0.00270139 , -0.0130014 , 0.0196923 )
+colvars:   ( 0.00402512 , -0.0106071 , -0.00868066 )
+colvars:   ( 0.00897909 , -0.0219969 , -0.0265871 )
+colvars:   ( 0.00868487 , -0.023768 , -0.0149066 )
+colvars:   ( 0.00655364 , -0.0135294 , -0.0303614 )
+colvars:   ( 0.0150526 , -0.0466654 , -0.00210513 )
+colvars:   ( 0.0197658 , -0.0607786 , -0.00492634 )
+colvars:   ( 0.0277299 , -0.088522 , 0.00720549 )
+colvars:   ( 0.0143479 , -0.046961 , 0.00875331 )
+colvars:   ( 0.0142933 , -0.0441264 , -0.00280083 )
+colvars:   ( 0.00938972 , -0.0371491 , 0.0335616 )
+colvars:   ( 0.00324408 , -0.021264 , 0.0481603 )
+colvars:   ( -0.000712546 , -0.0154013 , 0.0764908 )
+colvars:   ( -0.00372928 , 0.00408981 , 0.032932 )
+colvars:   ( -0.00579296 , 0.0111354 , 0.0304101 )
+colvars:   ( -0.00730077 , 0.0179114 , 0.0215049 )
+colvars:   ( -0.0133449 , 0.040847 , 0.00414004 )
+colvars:   ( -0.0163859 , 0.052146 , -0.00355241 )
+colvars:   ( -0.00983317 , 0.035792 , -0.0216488 )
+colvars:   ( -0.0138826 , 0.0500343 , -0.0284074 )
+colvars:   ( -0.00206827 , 0.0148642 , -0.0363755 )
+colvars:   ( 0.00225872 , 0.00682171 , -0.060283 )
+colvars:   ( 0.0104902 , -0.0159566 , -0.0733221 )
+colvars:   ( 0.00431488 , -0.000960525 , -0.0544635 )
+colvars:   ( 0.0032725 , 0.00585914 , -0.0698826 )
+colvars:   ( 0.00712741 , -0.0150454 , -0.0315817 )
+colvars:   ( 0.00864236 , -0.0218868 , -0.0224897 )
+colvars:   ( 0.0131993 , -0.0416884 , 0.00148789 )
+colvars:   ( 0.000554304 , 0.00150954 , -0.01408 )
+colvars:   ( 0.00048766 , 0.00307696 , -0.0199737 )
+colvars:   ( -0.0064991 , 0.0204035 , -0.000198666 )
+colvars:   ( -0.0147073 , 0.0442715 , 0.00779696 )
+colvars:   ( -0.0205639 , 0.0577454 , 0.0289276 )
+colvars:   ( -0.0190138 , 0.063231 , -0.0159301 )
+colvars:   ( -0.0227246 , 0.0751716 , -0.0173043 )
+colvars:   ( -0.0170123 , 0.0724067 , -0.0829303 )
+colvars:   ( -0.0201489 , 0.0865836 , -0.101807 )
+colvars:   ( -0.00870571 , 0.0464422 , -0.0831679 )
+colvars:   ( -0.0187076 , 0.0667001 , -0.0351397 )
+colvars:   ( -0.022497 , 0.0839954 , -0.0586742 )
+colvars:   ( -0.0246095 , 0.0929421 , -0.0687797 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 18.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: colvarmodule::end_of_step(), step = 18.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "main".
+colvars:   End of step for colvar "fitting".
+colvars: ----------------------------------------------------------------------
+colvars: Step 18, atoms_new_colvar_forces = { ( -7.15143246749638e-02 ,  3.03607143562019e-01 , -3.99266458606129e-01 ), (  1.27511738446594e-02 ,  3.00967629854831e-02 , -2.38127471469929e-01 ), ( -4.18863071949037e-02 ,  9.32301455194097e-02 ,  8.81628918987510e-02 ), ( -9.70895404804677e-02 ,  2.49908041041692e-01 ,  6.59713718888419e-02 ), ( -1.88725880515165e-02 ,  9.92228346931219e-02 , -1.71872787066905e-01 ), (  7.09670536741436e-02 , -1.85486495457679e-01 , -3.87969474637418e-02 ), (  1.03600953886065e-02 , -9.93144409185911e-02 ,  2.54966692370490e-01 ), ( -4.10379422641935e-02 ,  6.15825267191375e-02 ,  1.91648394424666e-01 ), (  6.61910179362998e-02 , -1.89870815465685e-01 ,  3.08332055522194e-02 ), (  1.15081183601858e-01 , -3.91707048313628e-01 ,  2.73856265793050e-01 ), (  2.46774375424239e-02 , -9.93924532683559e-02 ,  9.58370334057540e-02 ), (  2.66500535243150e-02 , -9.72209778665420e-02 ,  5.96137627610270e-02 ), (  1.24681376732403e-02 , -5.57608422003375e-02 ,  7.24674929744034e-02 ), (  1.26076824836146e-02 , -5.36224387337503e-02 ,  6.12952593688761e-02 ), (  5.62539094638127e-03 , -3.50561345523897e-02 ,  7.56316999753237e-02 ), ( -8.60606560277205e-03 ,  9.53712138345241e-03 ,  7.55675193204442e-02 ), ( -2.08543446117501e-03 , -2.78615340021712e-03 ,  4.04226285887230e-02 ), ( -5.77487538308468e-03 ,  9.76017420918321e-03 ,  3.61300350716817e-02 ), (  2.70138528408105e-03 , -1.30014125518309e-02 ,  1.96922867703026e-02 ), (  8.97908516827587e-03 , -2.19969142018477e-02 , -2.65871231424575e-02 ), (  8.68487447282497e-03 , -2.37680120333839e-02 , -1.49066296522007e-02 ), (  6.55363705774326e-03 , -1.35293937357806e-02 , -3.03613858553427e-02 ), (  1.50526198911460e-02 , -4.66653732768597e-02 , -2.10512603376900e-03 ), (  2.77299143813737e-02 , -8.85219509446862e-02 ,  7.20549150444689e-03 ), (  1.43478752729337e-02 , -4.69610108498508e-02 ,  8.75330557484605e-03 ), (  1.42932681641806e-02 , -4.41264084608804e-02 , -2.80083205314169e-03 ), (  9.38971606170556e-03 , -3.71491334276232e-02 ,  3.35616067674381e-02 ), ( -7.12546262469610e-04 , -1.54013014397138e-02 ,  7.64908271177000e-02 ), ( -3.72927860592954e-03 ,  4.08981429157061e-03 ,  3.29319617386191e-02 ), ( -5.79295740178263e-03 ,  1.11354132169146e-02 ,  3.04101252621499e-02 ), ( -7.30076957302218e-03 ,  1.79113599273376e-02 ,  2.15049483746605e-02 ), ( -1.63859058028266e-02 ,  5.21459645145339e-02 , -3.55241297422586e-03 ), ( -9.83317150417714e-03 ,  3.57919846305960e-02 , -2.16488481834581e-02 ), ( -1.38825585085550e-02 ,  5.00342849475707e-02 , -2.84074398206996e-02 ), ( -2.06827442900072e-03 ,  1.48642117794079e-02 , -3.63755080607341e-02 ), (  1.04902107573028e-02 , -1.59566230977413e-02 , -7.33221264395743e-02 ), (  4.31488123513660e-03 , -9.60525185674127e-04 , -5.44635132252315e-02 ), (  3.27250278479951e-03 ,  5.85914181832614e-03 , -6.98826067047734e-02 ), (  7.12741052770944e-03 , -1.50453533016600e-02 , -3.15817248280361e-02 ), (  1.31993193745071e-02 , -4.16884063363824e-02 ,  1.48789399052296e-03 ), (  5.54304324758442e-04 ,  1.50953505055299e-03 , -1.40799929296691e-02 ), (  4.87659795907501e-04 ,  3.07695750800322e-03 , -1.99737071226952e-02 ), ( -6.49910304176036e-03 ,  2.04035182113293e-02 , -1.98666442130922e-04 ), ( -2.05638510973712e-02 ,  5.77453732012774e-02 ,  2.89275614275457e-02 ), ( -1.90138229562706e-02 ,  6.32310314419597e-02 , -1.59301210133700e-02 ), ( -2.27246458259210e-02 ,  7.51715617639337e-02 , -1.73043097713145e-02 ), ( -1.70122524685426e-02 ,  7.24067493443881e-02 , -8.29303072212396e-02 ), ( -2.01489048049457e-02 ,  8.65835663076626e-02 , -1.01806981860336e-01 ), ( -8.70570647921074e-03 ,  4.64421864114534e-02 , -8.31679002836407e-02 ), ( -1.87075793223643e-02 ,  6.67000943942084e-02 , -3.51396666630672e-02 ), ( -2.46094849727014e-02 ,  9.29421201465667e-02 , -6.87796670346709e-02 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 18, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 18, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: getnumatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: Executing script function "cv_getnumatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: getnumactiveatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: Executing script function "cv_getnumactiveatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: getnumactiveatomgroups
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: Executing script function "cv_getnumactiveatomgroups"
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 19
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 19, atoms_ids[size = 51] = { 3, 13, 23, 33, 43, 53, 63, 73, 83, 98, 0, 5, 9, 10, 11, 15, 19, 20, 21, 25, 29, 30, 31, 35, 39, 40, 41, 45, 49, 50, 51, 55, 59, 60, 61, 65, 69, 70, 71, 75, 79, 80, 81, 85, 89, 90, 91, 92, 93, 96, 100 }
+colvars: Step 19, atoms_refcount[size = 51] = { 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2 }
+colvars: Step 19, atoms_masses[size = 51] = { 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011 }
+colvars: Step 19, atoms_charges[size = 51] = { -0.1, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, -0.62, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, -0.27 }
+colvars: Step 19, atoms_positions[size = 51] = { (  6.96620781261039e+00 , -5.48631780155980e-01 , -5.79656213349537e-01 ), (  6.16000426480305e+00 , -1.58734349202500e-01 ,  3.19300345166991e+00 ), (  5.23914294061406e+00 ,  3.58022879077665e+00 ,  2.91894885823784e+00 ), (  2.65606862017344e+00 ,  3.00962592911220e+00 , -1.06082863161120e-01 ), (  1.17081805657548e+00 ,  1.15025822194893e-01 ,  1.69546470434007e+00 ), (  8.45957893909033e-01 ,  1.97576759299258e+00 ,  5.02548047778812e+00 ), ( -1.51657819769730e+00 ,  4.54208760943432e+00 ,  3.45459476634434e+00 ), ( -3.76923998160398e+00 ,  1.80732330485264e+00 ,  2.00079618505186e+00 ), ( -3.70748943344948e+00 ,  4.16903006825175e-02 ,  5.43600413888779e+00 ), ( -4.81016350287603e+00 ,  3.20040418268042e+00 ,  7.23958220754022e+00 ), (  8.31286924612146e+00 ,  4.20709002657016e-02 , -7.50310973601562e-01 ), (  7.05237741202441e+00 , -2.04837739898547e+00 , -9.38976786506497e-01 ), (  6.17040992269014e+00 , -3.67234567539433e-01 ,  7.21370746960566e-01 ), (  4.97780567708284e+00 , -1.63963227224770e-01 ,  7.24310519513121e-01 ), (  6.85806181218367e+00 , -2.66500438549505e-01 ,  1.90027164378462e+00 ), (  7.07356178480316e+00 , -3.54432133671661e-01 ,  4.30112700679283e+00 ), (  5.29264658067149e+00 ,  1.09670404349914e+00 ,  3.33981231252106e+00 ), (  4.13347874889194e+00 ,  1.02571260918724e+00 ,  3.67507497094714e+00 ), (  5.84042955734697e+00 ,  2.24894766555370e+00 ,  2.99172505249207e+00 ), (  6.32338816326332e+00 ,  4.50228050795295e+00 ,  2.37351131661641e+00 ), (  3.88679853006935e+00 ,  3.71264405079361e+00 ,  2.04271834521290e+00 ), (  2.79442513540384e+00 ,  4.15784784342757e+00 ,  2.49191664592584e+00 ), (  3.93387323007324e+00 ,  3.24064027559825e+00 ,  7.30894843872545e-01 ), (  3.04612003658755e+00 ,  2.70936239615274e+00 , -1.51737057436414e+00 ), (  1.59628821127277e+00 ,  2.18775314428965e+00 ,  4.53343844198391e-01 ), (  3.83628305926527e-01 ,  2.57198487118335e+00 ,  5.13744483714906e-01 ), (  2.03910977928000e+00 ,  1.05526433579986e+00 ,  1.07333375386716e+00 ), (  2.03930517641700e+00 , -1.10746568756944e+00 ,  2.00829225995639e+00 ), (  5.60235993768988e-01 ,  6.10452440481700e-01 ,  2.93788971767506e+00 ), ( -6.07628084827977e-01 ,  3.49561605795979e-01 ,  3.16280472594167e+00 ), (  1.31945770427387e+00 ,  1.34563923457020e+00 ,  3.78484211239001e+00 ), (  2.07129981280793e+00 ,  2.67852596629928e+00 ,  5.67473104185375e+00 ), ( -3.36625555807058e-01 ,  2.91544898921130e+00 ,  4.96777002454663e+00 ), ( -1.13989999148141e+00 ,  3.06181539111291e+00 ,  5.89071675225471e+00 ), ( -5.06186165567059e-01 ,  3.54402209387388e+00 ,  3.84806051603871e+00 ), ( -7.01032040432242e-01 ,  5.41231754661095e+00 ,  2.46178494948919e+00 ), ( -2.76394446429398e+00 ,  3.88365202901328e+00 ,  2.90058940268421e+00 ), ( -3.81845347014550e+00 ,  4.50422633455713e+00 ,  2.81630608663991e+00 ), ( -2.62051278777713e+00 ,  2.67420271816074e+00 ,  2.40944226964525e+00 ), ( -3.39374392284059e+00 ,  8.86529838998036e-01 ,  8.81856576539482e-01 ), ( -4.32528758548522e+00 ,  1.06957343542032e+00 ,  3.21782288623358e+00 ), ( -5.50281645260406e+00 ,  8.26143315255739e-01 ,  3.33032614574722e+00 ), ( -3.37268213490958e+00 ,  6.88125155379590e-01 ,  4.20071001070670e+00 ), ( -2.38818462389785e+00 , -3.15034590810124e-01 ,  6.17323190730087e+00 ), ( -4.46225640677927e+00 ,  9.93530104985184e-01 ,  6.44282281367477e+00 ), ( -5.35508910847790e+00 ,  6.00637599513754e-01 ,  7.21823607746516e+00 ), ( -6.23336906224988e+00 ,  3.60035451730022e+00 ,  6.73091843216218e+00 ), ( -6.95508828206415e+00 ,  4.29906197536089e+00 ,  7.47249705861818e+00 ), ( -6.74543195379567e+00 ,  3.18676413708356e+00 ,  5.51129105455307e+00 ), ( -4.12904196619339e+00 ,  2.24977866391455e+00 ,  6.41801921283164e+00 ), ( -4.09835397324189e+00 ,  4.58118059213459e+00 ,  7.28660838870272e+00 ) }
+colvars: Step 19, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 19, atom_groups_ids[size = 0] = 
+colvars: Step 19, atom_groups_refcount[size = 0] = 
+colvars: Step 19, atom_groups_masses[size = 0] = 
+colvars: Step 19, atom_groups_charges[size = 0] = 
+colvars: Step 19, atom_groups_coms[size = 0] = 
+colvars: Step 19, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 19, volmaps_ids[size = 0] = 
+colvars: Step 19, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 19
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   [2/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = main, cvc = 0
+colvars:   [1/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = fitting, cvc = 0
+colvars:   Calculating colvar "fitting", components 0 through 1.
+colvars:   Calculating colvar "main", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar components.
+colvars:     Colvar component no. 1 within colvar "one" has value (  9.99758962093459e-01 ,  1.42609660687068e-02 ,  1.18609117143873e-02 , -1.17456942706996e-02 ).
+colvars:   Calculating gradients of colvar "one".
+colvars:     Calculating fit gradients.
+colvars:     Colvar component no. 1 within colvar "main" has value (  6.96620781261039e+00 , -5.48631780155980e-01 , -5.79656213349537e-01 ,  6.16000426480305e+00 , -1.58734349202500e-01 ,  3.19300345166991e+00 ,  5.23914294061406e+00 ,  3.58022879077665e+00 ,  2.91894885823784e+00 ,  2.65606862017344e+00 ,  3.00962592911220e+00 , -1.06082863161120e-01 ,  1.17081805657548e+00 ,  1.15025822194893e-01 ,  1.69546470434007e+00 ,  8.45957893909033e-01 ,  1.97576759299258e+00 ,  5.02548047778812e+00 , -1.51657819769730e+00 ,  4.54208760943432e+00 ,  3.45459476634434e+00 , -3.76923998160398e+00 ,  1.80732330485264e+00 ,  2.00079618505186e+00 , -3.70748943344948e+00 ,  4.16903006825175e-02 ,  5.43600413888779e+00 , -4.81016350287603e+00 ,  3.20040418268042e+00 ,  7.23958220754022e+00 ).
+colvars:   Calculating gradients of colvar "main".
+colvars:     Done calculating gradients of colvar "main".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:   Done calculating colvar "main".
+colvars:     ( 0 , 0 , 0 )
+colvars:     Colvar component no. 1 within colvar "fitting" has value (  8.31286924612146e+00 ,  4.20709002657016e-02 , -7.50310973601562e-01 ,  6.96620781261039e+00 , -5.48631780155980e-01 , -5.79656213349537e-01 ,  7.05237741202441e+00 , -2.04837739898547e+00 , -9.38976786506497e-01 ,  6.17040992269014e+00 , -3.67234567539433e-01 ,  7.21370746960566e-01 ,  4.97780567708284e+00 , -1.63963227224770e-01 ,  7.24310519513121e-01 ,  6.85806181218367e+00 , -2.66500438549505e-01 ,  1.90027164378462e+00 ,  6.16000426480305e+00 , -1.58734349202500e-01 ,  3.19300345166991e+00 ,  7.07356178480316e+00 , -3.54432133671661e-01 ,  4.30112700679283e+00 ,  5.29264658067149e+00 ,  1.09670404349914e+00 ,  3.33981231252106e+00 ,  4.13347874889194e+00 ,  1.02571260918724e+00 ,  3.67507497094714e+00 ,  5.84042955734697e+00 ,  2.24894766555370e+00 ,  2.99172505249207e+00 ,  5.23914294061406e+00 ,  3.58022879077665e+00 ,  2.91894885823784e+00 ,  6.32338816326332e+00 ,  4.50228050795295e+00 ,  2.37351131661641e+00 ,  3.88679853006935e+00 ,  3.71264405079361e+00 ,  2.04271834521290e+00 ,  2.79442513540384e+00 ,  4.15784784342757e+00 ,  2.49191664592584e+00 ,  3.93387323007324e+00 ,  3.24064027559825e+00 ,  7.30894843872545e-01 ,  2.65606862017344e+00 ,  3.00962592911220e+00 , -1.06082863161120e-01 ,  3.04612003658755e+00 ,  2.70936239615274e+00 , -1.51737057436414e+00 ,  1.59628821127277e+00 ,  2.18775314428965e+00 ,  4.53343844198391e-01 ,  3.83628305926527e-01 ,  2.57198487118335e+00 ,  5.13744483714906e-01 ,  2.03910977928000e+00 ,  1.05526433579986e+00 ,  1.07333375386716e+00 ,  1.17081805657548e+00 ,  1.15025822194893e-01 ,  1.69546470434007e+00 ,  2.03930517641700e+00 , -1.10746568756944e+00 ,  2.00829225995639e+00 ,  5.60235993768988e-01 ,  6.10452440481700e-01 ,  2.93788971767506e+00 , -6.07628084827977e-01 ,  3.49561605795979e-01 ,  3.16280472594167e+00 ,  1.31945770427387e+00 ,  1.34563923457020e+00 ,  3.78484211239001e+00 ,  8.45957893909033e-01 ,  1.97576759299258e+00 ,  5.02548047778812e+00 ,  2.07129981280793e+00 ,  2.67852596629928e+00 ,  5.67473104185375e+00 , -3.36625555807058e-01 ,  2.91544898921130e+00 ,  4.96777002454663e+00 , -1.13989999148141e+00 ,  3.06181539111291e+00 ,  5.89071675225471e+00 , -5.06186165567059e-01 ,  3.54402209387388e+00 ,  3.84806051603871e+00 , -1.51657819769730e+00 ,  4.54208760943432e+00 ,  3.45459476634434e+00 , -7.01032040432242e-01 ,  5.41231754661095e+00 ,  2.46178494948919e+00 , -2.76394446429398e+00 ,  3.88365202901328e+00 ,  2.90058940268421e+00 , -3.81845347014550e+00 ,  4.50422633455713e+00 ,  2.81630608663991e+00 , -2.62051278777713e+00 ,  2.67420271816074e+00 ,  2.40944226964525e+00 , -3.76923998160398e+00 ,  1.80732330485264e+00 ,  2.00079618505186e+00 , -3.39374392284059e+00 ,  8.86529838998036e-01 ,  8.81856576539482e-01 , -4.32528758548522e+00 ,  1.06957343542032e+00 ,  3.21782288623358e+00 , -5.50281645260406e+00 ,  8.26143315255739e-01 ,  3.33032614574722e+00 , -3.37268213490958e+00 ,  6.88125155379590e-01 ,  4.20071001070670e+00 , -3.70748943344948e+00 ,  4.16903006825175e-02 ,  5.43600413888779e+00 , -2.38818462389785e+00 , -3.15034590810124e-01 ,  6.17323190730087e+00 , -4.46225640677927e+00 ,  9.93530104985184e-01 ,  6.44282281367477e+00 , -5.35508910847790e+00 ,  6.00637599513754e-01 ,  7.21823607746516e+00 , -6.23336906224988e+00 ,  3.60035451730022e+00 ,  6.73091843216218e+00 , -6.95508828206415e+00 ,  4.29906197536089e+00 ,  7.47249705861818e+00 , -6.74543195379567e+00 ,  3.18676413708356e+00 ,  5.51129105455307e+00 , -4.12904196619339e+00 ,  2.24977866391455e+00 ,  6.41801921283164e+00 , -4.81016350287603e+00 ,  3.20040418268042e+00 ,  7.23958220754022e+00 , -4.09835397324189e+00 ,  4.58118059213459e+00 ,  7.28660838870272e+00 ).
+colvars:   Calculating gradients of colvar "fitting".
+colvars:     Done calculating gradients of colvar "fitting".
+colvars:   Done calculating colvar "fitting".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value (  9.99758962093459e-01 ,  1.42609660687068e-02 ,  1.18609117143873e-02 , -1.17456942706996e-02 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "main"'s properties.
+colvars:   Colvar "main" has value (  6.96620781261039e+00 , -5.48631780155980e-01 , -5.79656213349537e-01 ,  6.16000426480305e+00 , -1.58734349202500e-01 ,  3.19300345166991e+00 ,  5.23914294061406e+00 ,  3.58022879077665e+00 ,  2.91894885823784e+00 ,  2.65606862017344e+00 ,  3.00962592911220e+00 , -1.06082863161120e-01 ,  1.17081805657548e+00 ,  1.15025822194893e-01 ,  1.69546470434007e+00 ,  8.45957893909033e-01 ,  1.97576759299258e+00 ,  5.02548047778812e+00 , -1.51657819769730e+00 ,  4.54208760943432e+00 ,  3.45459476634434e+00 , -3.76923998160398e+00 ,  1.80732330485264e+00 ,  2.00079618505186e+00 , -3.70748943344948e+00 ,  4.16903006825175e-02 ,  5.43600413888779e+00 , -4.81016350287603e+00 ,  3.20040418268042e+00 ,  7.23958220754022e+00 ).
+colvars:   Done calculating colvar "main"'s properties.
+colvars:   Calculating colvar "fitting"'s properties.
+colvars:   Colvar "fitting" has value (  8.31286924612146e+00 ,  4.20709002657016e-02 , -7.50310973601562e-01 ,  6.96620781261039e+00 , -5.48631780155980e-01 , -5.79656213349537e-01 ,  7.05237741202441e+00 , -2.04837739898547e+00 , -9.38976786506497e-01 ,  6.17040992269014e+00 , -3.67234567539433e-01 ,  7.21370746960566e-01 ,  4.97780567708284e+00 , -1.63963227224770e-01 ,  7.24310519513121e-01 ,  6.85806181218367e+00 , -2.66500438549505e-01 ,  1.90027164378462e+00 ,  6.16000426480305e+00 , -1.58734349202500e-01 ,  3.19300345166991e+00 ,  7.07356178480316e+00 , -3.54432133671661e-01 ,  4.30112700679283e+00 ,  5.29264658067149e+00 ,  1.09670404349914e+00 ,  3.33981231252106e+00 ,  4.13347874889194e+00 ,  1.02571260918724e+00 ,  3.67507497094714e+00 ,  5.84042955734697e+00 ,  2.24894766555370e+00 ,  2.99172505249207e+00 ,  5.23914294061406e+00 ,  3.58022879077665e+00 ,  2.91894885823784e+00 ,  6.32338816326332e+00 ,  4.50228050795295e+00 ,  2.37351131661641e+00 ,  3.88679853006935e+00 ,  3.71264405079361e+00 ,  2.04271834521290e+00 ,  2.79442513540384e+00 ,  4.15784784342757e+00 ,  2.49191664592584e+00 ,  3.93387323007324e+00 ,  3.24064027559825e+00 ,  7.30894843872545e-01 ,  2.65606862017344e+00 ,  3.00962592911220e+00 , -1.06082863161120e-01 ,  3.04612003658755e+00 ,  2.70936239615274e+00 , -1.51737057436414e+00 ,  1.59628821127277e+00 ,  2.18775314428965e+00 ,  4.53343844198391e-01 ,  3.83628305926527e-01 ,  2.57198487118335e+00 ,  5.13744483714906e-01 ,  2.03910977928000e+00 ,  1.05526433579986e+00 ,  1.07333375386716e+00 ,  1.17081805657548e+00 ,  1.15025822194893e-01 ,  1.69546470434007e+00 ,  2.03930517641700e+00 , -1.10746568756944e+00 ,  2.00829225995639e+00 ,  5.60235993768988e-01 ,  6.10452440481700e-01 ,  2.93788971767506e+00 , -6.07628084827977e-01 ,  3.49561605795979e-01 ,  3.16280472594167e+00 ,  1.31945770427387e+00 ,  1.34563923457020e+00 ,  3.78484211239001e+00 ,  8.45957893909033e-01 ,  1.97576759299258e+00 ,  5.02548047778812e+00 ,  2.07129981280793e+00 ,  2.67852596629928e+00 ,  5.67473104185375e+00 , -3.36625555807058e-01 ,  2.91544898921130e+00 ,  4.96777002454663e+00 , -1.13989999148141e+00 ,  3.06181539111291e+00 ,  5.89071675225471e+00 , -5.06186165567059e-01 ,  3.54402209387388e+00 ,  3.84806051603871e+00 , -1.51657819769730e+00 ,  4.54208760943432e+00 ,  3.45459476634434e+00 , -7.01032040432242e-01 ,  5.41231754661095e+00 ,  2.46178494948919e+00 , -2.76394446429398e+00 ,  3.88365202901328e+00 ,  2.90058940268421e+00 , -3.81845347014550e+00 ,  4.50422633455713e+00 ,  2.81630608663991e+00 , -2.62051278777713e+00 ,  2.67420271816074e+00 ,  2.40944226964525e+00 , -3.76923998160398e+00 ,  1.80732330485264e+00 ,  2.00079618505186e+00 , -3.39374392284059e+00 ,  8.86529838998036e-01 ,  8.81856576539482e-01 , -4.32528758548522e+00 ,  1.06957343542032e+00 ,  3.21782288623358e+00 , -5.50281645260406e+00 ,  8.26143315255739e-01 ,  3.33032614574722e+00 , -3.37268213490958e+00 ,  6.88125155379590e-01 ,  4.20071001070670e+00 , -3.70748943344948e+00 ,  4.16903006825175e-02 ,  5.43600413888779e+00 , -2.38818462389785e+00 , -3.15034590810124e-01 ,  6.17323190730087e+00 , -4.46225640677927e+00 ,  9.93530104985184e-01 ,  6.44282281367477e+00 , -5.35508910847790e+00 ,  6.00637599513754e-01 ,  7.21823607746516e+00 , -6.23336906224988e+00 ,  3.60035451730022e+00 ,  6.73091843216218e+00 , -6.95508828206415e+00 ,  4.29906197536089e+00 ,  7.47249705861818e+00 , -6.74543195379567e+00 ,  3.18676413708356e+00 ,  5.51129105455307e+00 , -4.12904196619339e+00 ,  2.24977866391455e+00 ,  6.41801921283164e+00 , -4.81016350287603e+00 ,  3.20040418268042e+00 ,  7.23958220754022e+00 , -4.09835397324189e+00 ,  4.58118059213459e+00 ,  7.28660838870272e+00 ).
+colvars:   Done calculating colvar "fitting"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( -0.238446 , 17.1992 , 17.2761 , 18.0322 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( -0.238446 , 17.1992 , 17.2761 , 18.0322 ) to colvar "one".
+colvars: Adding total bias energy: 11.4937
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "main".
+colvars:   Done updating colvar "main".
+colvars:   Updating colvar "fitting".
+colvars:   Done updating colvar "fitting".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( -0.238446 , 17.1992 , 17.2761 , 18.0322 )
+colvars:   Applying force on main group :
+colvars:   ( -0.0914707 , 0.385609 , -0.482845 )
+colvars:   ( 0.015285 , 0.0381361 , -0.307758 )
+colvars:   ( -0.0459678 , 0.10412 , 0.0969107 )
+colvars:   ( -0.11686 , 0.311083 , 0.0706998 )
+colvars:   ( -0.0220502 , 0.120402 , -0.220332 )
+colvars:   ( 0.0843059 , -0.226597 , -0.0427713 )
+colvars:   ( 0.0080256 , -0.105981 , 0.315591 )
+colvars:   ( -0.0496875 , 0.0836534 , 0.214167 )
+colvars:   ( 0.0809202 , -0.234458 , 0.0231773 )
+colvars:   ( 0.1375 , -0.475966 , 0.33316 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.0246813 , -0.0994258 , 0.0959358 )
+colvars:   ( 0.0200629 , -0.0819689 , 0.0829822 )
+colvars:   ( 0.026646 , -0.0972576 , 0.0596657 )
+colvars:   ( 0.0124695 , -0.0557562 , 0.0725248 )
+colvars:   ( 0.0126092 , -0.0536279 , 0.0613489 )
+colvars:   ( 0.00562681 , -0.0350233 , 0.0756789 )
+colvars:   ( -0.00249684 , -0.00812038 , 0.0694567 )
+colvars:   ( -0.00860415 , 0.00962177 , 0.0755927 )
+colvars:   ( -0.00208655 , -0.00274152 , 0.0404309 )
+colvars:   ( -0.00577449 , 0.00980914 , 0.0361369 )
+colvars:   ( 0.00269566 , -0.0129723 , 0.0196798 )
+colvars:   ( 0.00401591 , -0.010591 , -0.00871806 )
+colvars:   ( 0.00896498 , -0.0219935 , -0.0266451 )
+colvars:   ( 0.00867631 , -0.0237772 , -0.0149358 )
+colvars:   ( 0.0065445 , -0.0135404 , -0.0304032 )
+colvars:   ( 0.0150454 , -0.0466942 , -0.0021121 )
+colvars:   ( 0.0197596 , -0.0608316 , -0.00492218 )
+colvars:   ( 0.0277241 , -0.0885971 , 0.00722998 )
+colvars:   ( 0.0143461 , -0.0470011 , 0.00877355 )
+colvars:   ( 0.0142916 , -0.0441759 , -0.00278498 )
+colvars:   ( 0.0093917 , -0.0371663 , 0.0336002 )
+colvars:   ( 0.00325039 , -0.0212642 , 0.0482137 )
+colvars:   ( -0.000702702 , -0.0153787 , 0.0765648 )
+colvars:   ( -0.00372363 , 0.00410665 , 0.0329642 )
+colvars:   ( -0.00578554 , 0.0111507 , 0.0304456 )
+colvars:   ( -0.00729785 , 0.017944 , 0.0215143 )
+colvars:   ( -0.0133433 , 0.0408943 , 0.00412601 )
+colvars:   ( -0.0163872 , 0.0522106 , -0.00358746 )
+colvars:   ( -0.00983437 , 0.035817 , -0.0216798 )
+colvars:   ( -0.0138827 , 0.0500649 , -0.0284434 )
+colvars:   ( -0.00207303 , 0.0148629 , -0.0364151 )
+colvars:   ( 0.00225124 , 0.00679636 , -0.0603372 )
+colvars:   ( 0.0104787 , -0.0160066 , -0.0733857 )
+colvars:   ( 0.00431024 , -0.00100084 , -0.0544993 )
+colvars:   ( 0.00326729 , 0.0058129 , -0.069929 )
+colvars:   ( 0.007126 , -0.0150916 , -0.0315889 )
+colvars:   ( 0.00864414 , -0.0219447 , -0.0224765 )
+colvars:   ( 0.0132037 , -0.0417553 , 0.00153019 )
+colvars:   ( 0.000559622 , 0.00147419 , -0.0140614 )
+colvars:   ( 0.000494052 , 0.00303273 , -0.019953 )
+colvars:   ( -0.00649192 , 0.0203982 , -0.000178086 )
+colvars:   ( -0.0146969 , 0.0442903 , 0.00782102 )
+colvars:   ( -0.0205512 , 0.0577936 , 0.0289605 )
+colvars:   ( -0.0190057 , 0.0632568 , -0.0159333 )
+colvars:   ( -0.0227146 , 0.0752021 , -0.0173057 )
+colvars:   ( -0.0170137 , 0.0724113 , -0.083 )
+colvars:   ( -0.0201519 , 0.0865916 , -0.101897 )
+colvars:   ( -0.00870791 , 0.0464183 , -0.0832269 )
+colvars:   ( -0.0187037 , 0.0667269 , -0.0351689 )
+colvars:   ( -0.0224956 , 0.0840283 , -0.0587307 )
+colvars:   ( -0.0246115 , 0.0929889 , -0.0688587 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 19.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: colvarmodule::end_of_step(), step = 19.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "main".
+colvars:   End of step for colvar "fitting".
+colvars: ----------------------------------------------------------------------
+colvars: Step 19, atoms_new_colvar_forces = { ( -7.14077590702326e-02 ,  3.03639970618158e-01 , -3.99862623514067e-01 ), (  1.27881311797386e-02 ,  3.00156744122846e-02 , -2.38301254790407e-01 ), ( -4.19519028873146e-02 ,  9.35290707918833e-02 ,  8.81926041657877e-02 ), ( -9.71004375206781e-02 ,  2.50250971830372e-01 ,  6.57776690911294e-02 ), ( -1.87998622166412e-02 ,  9.91374485926363e-02 , -1.72118839430279e-01 ), (  7.09626200046807e-02 , -1.85703030420808e-01 , -3.86453310144054e-02 ), (  1.02768410340876e-02 , -9.91850800704239e-02 ,  2.55253853212102e-01 ), ( -4.10433812807934e-02 ,  6.17087230475970e-02 ,  1.91690812071477e-01 ), (  6.62233150611981e-02 , -1.90167721803567e-01 ,  3.09983544618496e-02 ), (  1.15003966443554e-01 , -3.91937648056864e-01 ,  2.74429662774009e-01 ), (  2.46812974419315e-02 , -9.94258146412512e-02 ,  9.59357593321758e-02 ), (  2.66459609072608e-02 , -9.72575765949007e-02 ,  5.96657296750887e-02 ), (  1.24695131914519e-02 , -5.57562195730971e-02 ,  7.25248107254090e-02 ), (  1.26092198409545e-02 , -5.36278872660035e-02 ,  6.13488949830409e-02 ), (  5.62681147971932e-03 , -3.50232748733177e-02 ,  7.56788968781099e-02 ), ( -8.60415005884939e-03 ,  9.62176625969063e-03 ,  7.55926821951814e-02 ), ( -2.08655279010192e-03 , -2.74151909885105e-03 ,  4.04309135482712e-02 ), ( -5.77449105629113e-03 ,  9.80913615447252e-03 ,  3.61368984787320e-02 ), (  2.69566274999494e-03 , -1.29722622520676e-02 ,  1.96797958058926e-02 ), (  8.96497685882790e-03 , -2.19934906690525e-02 , -2.66451373083052e-02 ), (  8.67631064794138e-03 , -2.37772038243613e-02 , -1.49358354286275e-02 ), (  6.54449571419080e-03 , -1.35403908603913e-02 , -3.04031721925374e-02 ), (  1.50454384630021e-02 , -4.66942483082076e-02 , -2.11209871448278e-03 ), (  2.77241036133913e-02 , -8.85971246913935e-02 ,  7.22997775690740e-03 ), (  1.43461138727377e-02 , -4.70010830247043e-02 ,  8.77355335079920e-03 ), (  1.42916168907113e-02 , -4.41759052969429e-02 , -2.78498300656853e-03 ), (  9.39169571445058e-03 , -3.71662534556159e-02 ,  3.36002219154809e-02 ), ( -7.02702203154160e-04 , -1.53787093342839e-02 ,  7.65647743355094e-02 ), ( -3.72362969097916e-03 ,  4.10664783797948e-03 ,  3.29642053334803e-02 ), ( -5.78554254176953e-03 ,  1.11507318324770e-02 ,  3.04456069939036e-02 ), ( -7.29784765745150e-03 ,  1.79439584046955e-02 ,  2.15143492971677e-02 ), ( -1.63872029943874e-02 ,  5.22105740129330e-02 , -3.58746379327102e-03 ), ( -9.83436728933798e-03 ,  3.58169908716224e-02 , -2.16798178840036e-02 ), ( -1.38826941479590e-02 ,  5.00648597055764e-02 , -2.84434181671928e-02 ), ( -2.07303470268060e-03 ,  1.48629103736301e-02 , -3.64151138487412e-02 ), (  1.04786554117137e-02 , -1.60066238108003e-02 , -7.33856896007904e-02 ), (  4.31023778396208e-03 , -1.00084497686633e-03 , -5.44992546381539e-02 ), (  3.26728614384987e-03 ,  5.81290388986927e-03 , -6.99290438725339e-02 ), (  7.12599788830756e-03 , -1.50915587910003e-02 , -3.15889400834817e-02 ), (  1.32036800757807e-02 , -4.17552991830072e-02 ,  1.53018914256153e-03 ), (  5.59622310848572e-04 ,  1.47419140054326e-03 , -1.40614251650752e-02 ), (  4.94051785359337e-04 ,  3.03273025975037e-03 , -1.99529580396408e-02 ), ( -6.49191624788353e-03 ,  2.03981522284860e-02 , -1.78085695653598e-04 ), ( -2.05511764922100e-02 ,  5.77936243785590e-02 ,  2.89605276578091e-02 ), ( -1.90057197022633e-02 ,  6.32567607724533e-02 , -1.59332941394232e-02 ), ( -2.27145709982415e-02 ,  7.52020714968191e-02 , -1.73056614158674e-02 ), ( -1.70136933099124e-02 ,  7.24112968951755e-02 , -8.29999768120055e-02 ), ( -2.01519254267428e-02 ,  8.65915569665776e-02 , -1.01896782591472e-01 ), ( -8.70791333279080e-03 ,  4.64182692798261e-02 , -8.32269283153985e-02 ), ( -1.87036946668894e-02 ,  6.67269139196539e-02 , -3.51688999413350e-02 ), ( -2.46114542240917e-02 ,  9.29888646440581e-02 , -6.88587137781561e-02 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 19, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 19, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: getnumatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: Executing script function "cv_getnumatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: getnumactiveatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: Executing script function "cv_getnumactiveatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: getnumactiveatomgroups
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: Executing script function "cv_getnumactiveatomgroups"
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 20
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 20, atoms_ids[size = 51] = { 3, 13, 23, 33, 43, 53, 63, 73, 83, 98, 0, 5, 9, 10, 11, 15, 19, 20, 21, 25, 29, 30, 31, 35, 39, 40, 41, 45, 49, 50, 51, 55, 59, 60, 61, 65, 69, 70, 71, 75, 79, 80, 81, 85, 89, 90, 91, 92, 93, 96, 100 }
+colvars: Step 20, atoms_refcount[size = 51] = { 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2 }
+colvars: Step 20, atoms_masses[size = 51] = { 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011 }
+colvars: Step 20, atoms_charges[size = 51] = { -0.1, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, -0.62, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, -0.27 }
+colvars: Step 20, atoms_positions[size = 51] = { (  6.95697285352072e+00 , -5.49562296849458e-01 , -5.71672875700706e-01 ), (  6.15419391836547e+00 , -1.66072332719724e-01 ,  3.18953674170869e+00 ), (  5.23832428615246e+00 ,  3.57842258438988e+00 ,  2.91983903820893e+00 ), (  2.66118610902653e+00 ,  3.00667285732861e+00 , -1.04345678058027e-01 ), (  1.16848579041049e+00 ,  1.16556747429878e-01 ,  1.69697630204218e+00 ), (  8.43402881850553e-01 ,  1.97859839718229e+00 ,  5.02538632116996e+00 ), ( -1.51785948621973e+00 ,  4.53912860111727e+00 ,  3.44518171907994e+00 ), ( -3.77324373504424e+00 ,  1.80375076631133e+00 ,  2.00013505051883e+00 ), ( -3.70041478321665e+00 ,  4.62269643354005e-02 ,  5.43590659796911e+00 ), ( -4.80736760169664e+00 ,  3.20639437683912e+00 ,  7.24443119647944e+00 ), (  8.31090675932249e+00 ,  4.18321055369488e-02 , -7.47201521849219e-01 ), (  7.05013140894045e+00 , -2.05023512296687e+00 , -9.34669806296762e-01 ), (  6.17240254680718e+00 , -3.74400069980217e-01 ,  7.27960689700406e-01 ), (  4.97289012195966e+00 , -1.59840133025210e-01 ,  7.26861478006921e-01 ), (  6.85143016424651e+00 , -2.67411058958381e-01 ,  1.90833777927846e+00 ), (  7.07360741467198e+00 , -3.53787041278778e-01 ,  4.30709519134346e+00 ), (  5.29707732701665e+00 ,  1.09306757774027e+00 ,  3.34272989433020e+00 ), (  4.13343237319073e+00 ,  1.02327246245068e+00 ,  3.68077579810689e+00 ), (  5.83633060084645e+00 ,  2.25051412758168e+00 ,  2.98980695537450e+00 ), (  6.32251543245755e+00 ,  4.50069432109923e+00 ,  2.36348825823247e+00 ), (  3.88157997271048e+00 ,  3.70656124620231e+00 ,  2.04309444408829e+00 ), (  2.79198948709314e+00 ,  4.16068180386918e+00 ,  2.48673203609126e+00 ), (  3.93792476668629e+00 ,  3.23915517733109e+00 ,  7.30091374411066e-01 ), (  3.05165044818937e+00 ,  2.70436148716590e+00 , -1.51567333037120e+00 ), (  1.59708748713844e+00 ,  2.18297286920705e+00 ,  4.45556770549766e-01 ), (  3.78584378858993e-01 ,  2.58072646353568e+00 ,  5.10195570905079e-01 ), (  2.04711677577995e+00 ,  1.07038136373826e+00 ,  1.06920675470600e+00 ), (  2.04253290473041e+00 , -1.10351049600709e+00 ,  2.01036748468488e+00 ), (  5.61949018704076e-01 ,  6.11851875225114e-01 ,  2.94281324266892e+00 ), ( -6.01976769592518e-01 ,  3.49784599309613e-01 ,  3.16216490779620e+00 ), (  1.31635901812368e+00 ,  1.34586876738189e+00 ,  3.77521128509793e+00 ), (  2.08041934928527e+00 ,  2.68815955986576e+00 ,  5.68159299594615e+00 ), ( -3.36606764835887e-01 ,  2.91482986504629e+00 ,  4.96814896674175e+00 ), ( -1.13628659076044e+00 ,  3.06300104606802e+00 ,  5.88800075787313e+00 ), ( -5.11355512191276e-01 ,  3.53530055398401e+00 ,  3.84643710881153e+00 ), ( -6.99851975148663e-01 ,  5.41409435697686e+00 ,  2.46386423232082e+00 ), ( -2.76016180386143e+00 ,  3.88956073346774e+00 ,  2.89579336342103e+00 ), ( -3.81734971241040e+00 ,  4.51010369961674e+00 ,  2.81527737487722e+00 ), ( -2.62539242196120e+00 ,  2.67332612766542e+00 ,  2.40226199530184e+00 ), ( -3.38950144161652e+00 ,  8.86669637663103e-01 ,  8.75671332682718e-01 ), ( -4.32272439198799e+00 ,  1.07021727915687e+00 ,  3.21413036434023e+00 ), ( -5.50013423740763e+00 ,  8.18932135050308e-01 ,  3.33101661006383e+00 ), ( -3.36888605586921e+00 ,  6.91744787444546e-01 ,  4.20579009905972e+00 ), ( -2.38952897780255e+00 , -3.16614240925530e-01 ,  6.17171197332790e+00 ), ( -4.46079702134748e+00 ,  9.87298067706133e-01 ,  6.44137425707663e+00 ), ( -5.35797456018837e+00 ,  5.99067686148005e-01 ,  7.21989553211130e+00 ), ( -6.23692826148947e+00 ,  3.60612735076136e+00 ,  6.73537968722392e+00 ), ( -6.95882586593268e+00 ,  4.29884122192187e+00 ,  7.47695539865336e+00 ), ( -6.74039937188414e+00 ,  3.18302572187854e+00 ,  5.50946750515387e+00 ), ( -4.12767231895083e+00 ,  2.24670346730028e+00 ,  6.41109099300551e+00 ), ( -4.09378774140924e+00 ,  4.57600136508791e+00 ,  7.28382984993688e+00 ) }
+colvars: Step 20, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 20, atom_groups_ids[size = 0] = 
+colvars: Step 20, atom_groups_refcount[size = 0] = 
+colvars: Step 20, atom_groups_masses[size = 0] = 
+colvars: Step 20, atom_groups_charges[size = 0] = 
+colvars: Step 20, atom_groups_coms[size = 0] = 
+colvars: Step 20, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 20, volmaps_ids[size = 0] = 
+colvars: Step 20, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 20
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   [2/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = fitting, cvc = 0
+colvars:   [1/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = main, cvc = 0
+colvars:   Calculating colvar "fitting", components 0 through 1.
+colvars:   Calculating colvar "main", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:     Colvar component no. 1 within colvar "one" has value (  9.99758842025952e-01 ,  1.40273695003402e-02 ,  1.19794087379276e-02 , -1.19157233149254e-02 ).
+colvars:   Calculating colvar components.
+colvars:   Calculating gradients of colvar "one".
+colvars:     Calculating fit gradients.
+colvars:     Colvar component no. 1 within colvar "main" has value (  6.95697285352072e+00 , -5.49562296849458e-01 , -5.71672875700706e-01 ,  6.15419391836547e+00 , -1.66072332719724e-01 ,  3.18953674170869e+00 ,  5.23832428615246e+00 ,  3.57842258438988e+00 ,  2.91983903820893e+00 ,  2.66118610902653e+00 ,  3.00667285732861e+00 , -1.04345678058027e-01 ,  1.16848579041049e+00 ,  1.16556747429878e-01 ,  1.69697630204218e+00 ,  8.43402881850553e-01 ,  1.97859839718229e+00 ,  5.02538632116996e+00 , -1.51785948621973e+00 ,  4.53912860111727e+00 ,  3.44518171907994e+00 , -3.77324373504424e+00 ,  1.80375076631133e+00 ,  2.00013505051883e+00 , -3.70041478321665e+00 ,  4.62269643354005e-02 ,  5.43590659796911e+00 , -4.80736760169664e+00 ,  3.20639437683912e+00 ,  7.24443119647944e+00 ).
+colvars:   Calculating gradients of colvar "main".
+colvars:     Done calculating gradients of colvar "main".
+colvars:   Done calculating colvar "main".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Colvar component no. 1 within colvar "fitting" has value (  8.31090675932249e+00 ,  4.18321055369488e-02 , -7.47201521849219e-01 ,  6.95697285352072e+00 , -5.49562296849458e-01 , -5.71672875700706e-01 ,  7.05013140894045e+00 , -2.05023512296687e+00 , -9.34669806296762e-01 ,  6.17240254680718e+00 , -3.74400069980217e-01 ,  7.27960689700406e-01 ,  4.97289012195966e+00 , -1.59840133025210e-01 ,  7.26861478006921e-01 ,  6.85143016424651e+00 , -2.67411058958381e-01 ,  1.90833777927846e+00 ,  6.15419391836547e+00 , -1.66072332719724e-01 ,  3.18953674170869e+00 ,  7.07360741467198e+00 , -3.53787041278778e-01 ,  4.30709519134346e+00 ,  5.29707732701665e+00 ,  1.09306757774027e+00 ,  3.34272989433020e+00 ,  4.13343237319073e+00 ,  1.02327246245068e+00 ,  3.68077579810689e+00 ,  5.83633060084645e+00 ,  2.25051412758168e+00 ,  2.98980695537450e+00 ,  5.23832428615246e+00 ,  3.57842258438988e+00 ,  2.91983903820893e+00 ,  6.32251543245755e+00 ,  4.50069432109923e+00 ,  2.36348825823247e+00 ,  3.88157997271048e+00 ,  3.70656124620231e+00 ,  2.04309444408829e+00 ,  2.79198948709314e+00 ,  4.16068180386918e+00 ,  2.48673203609126e+00 ,  3.93792476668629e+00 ,  3.23915517733109e+00 ,  7.30091374411066e-01 ,  2.66118610902653e+00 ,  3.00667285732861e+00 , -1.04345678058027e-01 ,  3.05165044818937e+00 ,  2.70436148716590e+00 , -1.51567333037120e+00 ,  1.59708748713844e+00 ,  2.18297286920705e+00 ,  4.45556770549766e-01 ,  3.78584378858993e-01 ,  2.58072646353568e+00 ,  5.10195570905079e-01 ,  2.04711677577995e+00 ,  1.07038136373826e+00 ,  1.06920675470600e+00 ,  1.16848579041049e+00 ,  1.16556747429878e-01 ,  1.69697630204218e+00 ,  2.04253290473041e+00 , -1.10351049600709e+00 ,  2.01036748468488e+00 ,  5.61949018704076e-01 ,  6.11851875225114e-01 ,  2.94281324266892e+00 , -6.01976769592518e-01 ,  3.49784599309613e-01 ,  3.16216490779620e+00 ,  1.31635901812368e+00 ,  1.34586876738189e+00 ,  3.77521128509793e+00 ,  8.43402881850553e-01 ,  1.97859839718229e+00 ,  5.02538632116996e+00 ,  2.08041934928527e+00 ,  2.68815955986576e+00 ,  5.68159299594615e+00 , -3.36606764835887e-01 ,  2.91482986504629e+00 ,  4.96814896674175e+00 , -1.13628659076044e+00 ,  3.06300104606802e+00 ,  5.88800075787313e+00 , -5.11355512191276e-01 ,  3.53530055398401e+00 ,  3.84643710881153e+00 , -1.51785948621973e+00 ,  4.53912860111727e+00 ,  3.44518171907994e+00 , -6.99851975148663e-01 ,  5.41409435697686e+00 ,  2.46386423232082e+00 , -2.76016180386143e+00 ,  3.88956073346774e+00 ,  2.89579336342103e+00 , -3.81734971241040e+00 ,  4.51010369961674e+00 ,  2.81527737487722e+00 , -2.62539242196120e+00 ,  2.67332612766542e+00 ,  2.40226199530184e+00 , -3.77324373504424e+00 ,  1.80375076631133e+00 ,  2.00013505051883e+00 , -3.38950144161652e+00 ,  8.86669637663103e-01 ,  8.75671332682718e-01 , -4.32272439198799e+00 ,  1.07021727915687e+00 ,  3.21413036434023e+00 , -5.50013423740763e+00 ,  8.18932135050308e-01 ,  3.33101661006383e+00 , -3.36888605586921e+00 ,  6.91744787444546e-01 ,  4.20579009905972e+00 , -3.70041478321665e+00 ,  4.62269643354005e-02 ,  5.43590659796911e+00 , -2.38952897780255e+00 , -3.16614240925530e-01 ,  6.17171197332790e+00 , -4.46079702134748e+00 ,  9.87298067706133e-01 ,  6.44137425707663e+00 , -5.35797456018837e+00 ,  5.99067686148005e-01 ,  7.21989553211130e+00 , -6.23692826148947e+00 ,  3.60612735076136e+00 ,  6.73537968722392e+00 , -6.95882586593268e+00 ,  4.29884122192187e+00 ,  7.47695539865336e+00 , -6.74039937188414e+00 ,  3.18302572187854e+00 ,  5.50946750515387e+00 , -4.12767231895083e+00 ,  2.24670346730028e+00 ,  6.41109099300551e+00 , -4.80736760169664e+00 ,  3.20639437683912e+00 ,  7.24443119647944e+00 , -4.09378774140924e+00 ,  4.57600136508791e+00 ,  7.28382984993688e+00 ).
+colvars:   Calculating gradients of colvar "fitting".
+colvars:     Done calculating gradients of colvar "fitting".
+colvars:   Done calculating colvar "fitting".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value (  9.99758842025952e-01 ,  1.40273695003402e-02 ,  1.19794087379276e-02 , -1.19157233149254e-02 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "main"'s properties.
+colvars:   Colvar "main" has value (  6.95697285352072e+00 , -5.49562296849458e-01 , -5.71672875700706e-01 ,  6.15419391836547e+00 , -1.66072332719724e-01 ,  3.18953674170869e+00 ,  5.23832428615246e+00 ,  3.57842258438988e+00 ,  2.91983903820893e+00 ,  2.66118610902653e+00 ,  3.00667285732861e+00 , -1.04345678058027e-01 ,  1.16848579041049e+00 ,  1.16556747429878e-01 ,  1.69697630204218e+00 ,  8.43402881850553e-01 ,  1.97859839718229e+00 ,  5.02538632116996e+00 , -1.51785948621973e+00 ,  4.53912860111727e+00 ,  3.44518171907994e+00 , -3.77324373504424e+00 ,  1.80375076631133e+00 ,  2.00013505051883e+00 , -3.70041478321665e+00 ,  4.62269643354005e-02 ,  5.43590659796911e+00 , -4.80736760169664e+00 ,  3.20639437683912e+00 ,  7.24443119647944e+00 ).
+colvars:   Done calculating colvar "main"'s properties.
+colvars:   Calculating colvar "fitting"'s properties.
+colvars:   Colvar "fitting" has value (  8.31090675932249e+00 ,  4.18321055369488e-02 , -7.47201521849219e-01 ,  6.95697285352072e+00 , -5.49562296849458e-01 , -5.71672875700706e-01 ,  7.05013140894045e+00 , -2.05023512296687e+00 , -9.34669806296762e-01 ,  6.17240254680718e+00 , -3.74400069980217e-01 ,  7.27960689700406e-01 ,  4.97289012195966e+00 , -1.59840133025210e-01 ,  7.26861478006921e-01 ,  6.85143016424651e+00 , -2.67411058958381e-01 ,  1.90833777927846e+00 ,  6.15419391836547e+00 , -1.66072332719724e-01 ,  3.18953674170869e+00 ,  7.07360741467198e+00 , -3.53787041278778e-01 ,  4.30709519134346e+00 ,  5.29707732701665e+00 ,  1.09306757774027e+00 ,  3.34272989433020e+00 ,  4.13343237319073e+00 ,  1.02327246245068e+00 ,  3.68077579810689e+00 ,  5.83633060084645e+00 ,  2.25051412758168e+00 ,  2.98980695537450e+00 ,  5.23832428615246e+00 ,  3.57842258438988e+00 ,  2.91983903820893e+00 ,  6.32251543245755e+00 ,  4.50069432109923e+00 ,  2.36348825823247e+00 ,  3.88157997271048e+00 ,  3.70656124620231e+00 ,  2.04309444408829e+00 ,  2.79198948709314e+00 ,  4.16068180386918e+00 ,  2.48673203609126e+00 ,  3.93792476668629e+00 ,  3.23915517733109e+00 ,  7.30091374411066e-01 ,  2.66118610902653e+00 ,  3.00667285732861e+00 , -1.04345678058027e-01 ,  3.05165044818937e+00 ,  2.70436148716590e+00 , -1.51567333037120e+00 ,  1.59708748713844e+00 ,  2.18297286920705e+00 ,  4.45556770549766e-01 ,  3.78584378858993e-01 ,  2.58072646353568e+00 ,  5.10195570905079e-01 ,  2.04711677577995e+00 ,  1.07038136373826e+00 ,  1.06920675470600e+00 ,  1.16848579041049e+00 ,  1.16556747429878e-01 ,  1.69697630204218e+00 ,  2.04253290473041e+00 , -1.10351049600709e+00 ,  2.01036748468488e+00 ,  5.61949018704076e-01 ,  6.11851875225114e-01 ,  2.94281324266892e+00 , -6.01976769592518e-01 ,  3.49784599309613e-01 ,  3.16216490779620e+00 ,  1.31635901812368e+00 ,  1.34586876738189e+00 ,  3.77521128509793e+00 ,  8.43402881850553e-01 ,  1.97859839718229e+00 ,  5.02538632116996e+00 ,  2.08041934928527e+00 ,  2.68815955986576e+00 ,  5.68159299594615e+00 , -3.36606764835887e-01 ,  2.91482986504629e+00 ,  4.96814896674175e+00 , -1.13628659076044e+00 ,  3.06300104606802e+00 ,  5.88800075787313e+00 , -5.11355512191276e-01 ,  3.53530055398401e+00 ,  3.84643710881153e+00 , -1.51785948621973e+00 ,  4.53912860111727e+00 ,  3.44518171907994e+00 , -6.99851975148663e-01 ,  5.41409435697686e+00 ,  2.46386423232082e+00 , -2.76016180386143e+00 ,  3.88956073346774e+00 ,  2.89579336342103e+00 , -3.81734971241040e+00 ,  4.51010369961674e+00 ,  2.81527737487722e+00 , -2.62539242196120e+00 ,  2.67332612766542e+00 ,  2.40226199530184e+00 , -3.77324373504424e+00 ,  1.80375076631133e+00 ,  2.00013505051883e+00 , -3.38950144161652e+00 ,  8.86669637663103e-01 ,  8.75671332682718e-01 , -4.32272439198799e+00 ,  1.07021727915687e+00 ,  3.21413036434023e+00 , -5.50013423740763e+00 ,  8.18932135050308e-01 ,  3.33101661006383e+00 , -3.36888605586921e+00 ,  6.91744787444546e-01 ,  4.20579009905972e+00 , -3.70041478321665e+00 ,  4.62269643354005e-02 ,  5.43590659796911e+00 , -2.38952897780255e+00 , -3.16614240925530e-01 ,  6.17171197332790e+00 , -4.46079702134748e+00 ,  9.87298067706133e-01 ,  6.44137425707663e+00 , -5.35797456018837e+00 ,  5.99067686148005e-01 ,  7.21989553211130e+00 , -6.23692826148947e+00 ,  3.60612735076136e+00 ,  6.73537968722392e+00 , -6.95882586593268e+00 ,  4.29884122192187e+00 ,  7.47695539865336e+00 , -6.74039937188414e+00 ,  3.18302572187854e+00 ,  5.50946750515387e+00 , -4.12767231895083e+00 ,  2.24670346730028e+00 ,  6.41109099300551e+00 , -4.80736760169664e+00 ,  3.20639437683912e+00 ,  7.24443119647944e+00 , -4.09378774140924e+00 ,  4.57600136508791e+00 ,  7.28382984993688e+00 ).
+colvars:   Done calculating colvar "fitting"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( -0.233415 , 17.2076 , 17.2731 , 18.0383 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( -0.233415 , 17.2076 , 17.2731 , 18.0383 ) to colvar "one".
+colvars: Adding total bias energy: 11.4987
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "main".
+colvars:   Done updating colvar "main".
+colvars:   Updating colvar "fitting".
+colvars:   Done updating colvar "fitting".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( -0.233415 , 17.2076 , 17.2731 , 18.0383 )
+colvars:   Applying force on main group :
+colvars:   ( -0.0913396 , 0.385649 , -0.483413 )
+colvars:   ( 0.0153156 , 0.0380779 , -0.307957 )
+colvars:   ( -0.0460269 , 0.10441 , 0.0968747 )
+colvars:   ( -0.116844 , 0.311391 , 0.0704888 )
+colvars:   ( -0.0219711 , 0.120302 , -0.220545 )
+colvars:   ( 0.0842827 , -0.226789 , -0.0426138 )
+colvars:   ( 0.0079403 , -0.105844 , 0.315844 )
+colvars:   ( -0.0496811 , 0.0837394 , 0.214219 )
+colvars:   ( 0.0809344 , -0.234762 , 0.0233814 )
+colvars:   ( 0.137389 , -0.476175 , 0.333721 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.0246764 , -0.0994603 , 0.0960262 )
+colvars:   ( 0.0200575 , -0.081987 , 0.0830467 )
+colvars:   ( 0.0266365 , -0.0972981 , 0.0597107 )
+colvars:   ( 0.0124661 , -0.055756 , 0.0725744 )
+colvars:   ( 0.0126062 , -0.053636 , 0.0613964 )
+colvars:   ( 0.00562478 , -0.0349973 , 0.0757171 )
+colvars:   ( -0.00249657 , -0.00807268 , 0.0694821 )
+colvars:   ( -0.00860292 , 0.00969555 , 0.0756074 )
+colvars:   ( -0.00208776 , -0.00270415 , 0.0404328 )
+colvars:   ( -0.0057739 , 0.00985182 , 0.0361383 )
+colvars:   ( 0.00269105 , -0.0129509 , 0.019662 )
+colvars:   ( 0.00400949 , -0.0105822 , -0.0087584 )
+colvars:   ( 0.00895487 , -0.0219985 , -0.0267055 )
+colvars:   ( 0.00866948 , -0.0237906 , -0.0149662 )
+colvars:   ( 0.0065381 , -0.0135548 , -0.0304446 )
+colvars:   ( 0.0150379 , -0.0467256 , -0.00212057 )
+colvars:   ( 0.0197518 , -0.0608843 , -0.00491806 )
+colvars:   ( 0.0277145 , -0.0886706 , 0.00725391 )
+colvars:   ( 0.0143418 , -0.0470397 , 0.00879345 )
+colvars:   ( 0.0142877 , -0.0442223 , -0.00276785 )
+colvars:   ( 0.00939022 , -0.0371829 , 0.0336364 )
+colvars:   ( 0.00325256 , -0.0212633 , 0.0482639 )
+colvars:   ( -0.000698145 , -0.0153563 , 0.0766331 )
+colvars:   ( -0.00372007 , 0.0041238 , 0.0329943 )
+colvars:   ( -0.00578039 , 0.0111679 , 0.0304799 )
+colvars:   ( -0.007295 , 0.0179744 , 0.0215214 )
+colvars:   ( -0.0133397 , 0.0409385 , 0.00411059 )
+colvars:   ( -0.0163845 , 0.0522691 , -0.00362466 )
+colvars:   ( -0.00983258 , 0.0358406 , -0.0217096 )
+colvars:   ( -0.0138792 , 0.0500947 , -0.0284772 )
+colvars:   ( -0.00207475 , 0.0148609 , -0.0364524 )
+colvars:   ( 0.00224746 , 0.00677197 , -0.0603866 )
+colvars:   ( 0.0104709 , -0.0160556 , -0.0734437 )
+colvars:   ( 0.00430769 , -0.00103735 , -0.0545293 )
+colvars:   ( 0.00326495 , 0.00577162 , -0.0699681 )
+colvars:   ( 0.00712437 , -0.0151328 , -0.0315917 )
+colvars:   ( 0.00864399 , -0.021995 , -0.0224582 )
+colvars:   ( 0.0132037 , -0.0418137 , 0.00157607 )
+colvars:   ( 0.000563179 , 0.00144649 , -0.0140382 )
+colvars:   ( 0.000498434 , 0.00299805 , -0.0199262 )
+colvars:   ( -0.00648605 , 0.0203983 , -0.000154656 )
+colvars:   ( -0.0146875 , 0.0443143 , 0.00784744 )
+colvars:   ( -0.0205396 , 0.0578448 , 0.0289934 )
+colvars:   ( -0.0189963 , 0.0632872 , -0.0159325 )
+colvars:   ( -0.0227031 , 0.0752383 , -0.0173023 )
+colvars:   ( -0.0170092 , 0.0724201 , -0.083061 )
+colvars:   ( -0.0201473 , 0.0866037 , -0.101977 )
+colvars:   ( -0.00870557 , 0.0464005 , -0.0832767 )
+colvars:   ( -0.0186966 , 0.0667567 , -0.0351936 )
+colvars:   ( -0.0224888 , 0.0840635 , -0.0587812 )
+colvars:   ( -0.024606 , 0.0930351 , -0.0689323 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 20.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
+colvars: Saving collective variables state to "test.tmp.colvars.state".
+colvars: Using colvarproxy_namd::output_stream()
+colvars:   Writing formatted state for bias "harmonic1"
+colvars: colvarmodule::end_of_step(), step = 20.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "main".
+colvars:   End of step for colvar "fitting".
+colvars: ----------------------------------------------------------------------
+colvars: Step 20, atoms_new_colvar_forces = { ( -7.12820780726454e-02 ,  3.03662428488388e-01 , -4.00366647072688e-01 ), (  1.28190711800977e-02 ,  3.00052379356399e-02 , -2.38475019553667e-01 ), ( -4.20173971519038e-02 ,  9.38282975458011e-02 ,  8.81163420469985e-02 ), ( -9.70919363500017e-02 ,  2.50506548950009e-01 ,  6.55707114253731e-02 ), ( -1.87185357319919e-02 ,  9.90390714998469e-02 , -1.72281253781500e-01 ), (  7.09430607985375e-02 , -1.85850810099678e-01 , -3.85032013909570e-02 ), (  1.01877677081773e-02 , -9.90720282641528e-02 ,  2.55457847603390e-01 ), ( -4.10371148092370e-02 ,  6.17443364827238e-02 ,  1.91760996033175e-01 ), (  6.62468727487265e-02 , -1.90448081926945e-01 ,  3.12288455216890e-02 ), (  1.14900536644499e-01 , -3.92111266050618e-01 ,  2.74939602306107e-01 ), (  2.46763909120624e-02 , -9.94602576807517e-02 ,  9.60262310496414e-02 ), (  2.66364888203580e-02 , -9.72981050690524e-02 ,  5.97106697489683e-02 ), (  1.24661136135099e-02 , -5.57559811144078e-02 ,  7.25743621949596e-02 ), (  1.26061529934573e-02 , -5.36360033548245e-02 ,  6.13963990989623e-02 ), (  5.62478200332647e-03 , -3.49973301865402e-02 ,  7.57170861826678e-02 ), ( -8.60292310050453e-03 ,  9.69554753037324e-03 ,  7.56073713177290e-02 ), ( -2.08776469672694e-03 , -2.70415172113731e-03 ,  4.04328246755312e-02 ), ( -5.77389521453809e-03 ,  9.85182430390029e-03 ,  3.61382862311481e-02 ), (  2.69104804092523e-03 , -1.29509138532637e-02 ,  1.96620498003800e-02 ), (  8.95486758503647e-03 , -2.19984645975749e-02 , -2.67054922301013e-02 ), (  8.66947656368633e-03 , -2.37906412361185e-02 , -1.49662397602341e-02 ), (  6.53809880541543e-03 , -1.35548306775218e-02 , -3.04445795977130e-02 ), (  1.50378586620113e-02 , -4.67256381185873e-02 , -2.12056523516849e-03 ), (  2.77145468047782e-02 , -8.86706404142584e-02 ,  7.25391326879236e-03 ), (  1.43418350478352e-02 , -4.70396672264757e-02 ,  8.79345033286907e-03 ), (  1.42876873246940e-02 , -4.42222614839394e-02 , -2.76784692702148e-03 ), (  9.39021759703577e-03 , -3.71828583991163e-02 ,  3.36363523912981e-02 ), ( -6.98144545634549e-04 , -1.53563057764578e-02 ,  7.66330583610253e-02 ), ( -3.72007257600071e-03 ,  4.12380338393483e-03 ,  3.29943046613802e-02 ), ( -5.78038960540629e-03 ,  1.11679149109106e-02 ,  3.04799282045032e-02 ), ( -7.29500058088395e-03 ,  1.79744323096259e-02 ,  2.15213756089124e-02 ), ( -1.63845466080518e-02 ,  5.22691466040444e-02 , -3.62466193947451e-03 ), ( -9.83258166658177e-03 ,  3.58405621721076e-02 , -2.17096014344480e-02 ), ( -1.38792471902123e-02 ,  5.00947470152904e-02 , -2.84772388308240e-02 ), ( -2.07475381329402e-03 ,  1.48608587226011e-02 , -3.64523576292855e-02 ), (  1.04709256505724e-02 , -1.60555817098572e-02 , -7.34437005969538e-02 ), (  4.30769248288625e-03 , -1.03735135095860e-03 , -5.45293145217132e-02 ), (  3.26495468493792e-03 ,  5.77162454807398e-03 , -6.99680928834496e-02 ), (  7.12436996401246e-03 , -1.51327555336419e-02 , -3.15916578475220e-02 ), (  1.32036569636365e-02 , -4.18136663470711e-02 ,  1.57606808925122e-03 ), (  5.63178713376306e-04 ,  1.44649438052730e-03 , -1.40381831264554e-02 ), (  4.98434308056249e-04 ,  2.99804808326463e-03 , -1.99261927958005e-02 ), ( -6.48604874882730e-03 ,  2.03983070643250e-02 , -1.54655641113389e-04 ), ( -2.05396268108373e-02 ,  5.78448103620468e-02 ,  2.89933897342496e-02 ), ( -1.89963215030731e-02 ,  6.32871520354796e-02 , -1.59325097026948e-02 ), ( -2.27031336797099e-02 ,  7.52383288188215e-02 , -1.73023258192027e-02 ), ( -1.70091515312721e-02 ,  7.24201382807392e-02 , -8.30610242241338e-02 ), ( -2.01472890750390e-02 ,  8.66037371840124e-02 , -1.01976538096566e-01 ), ( -8.70556581654820e-03 ,  4.64004872660571e-02 , -8.32766801657128e-02 ), ( -1.86965654101119e-02 ,  6.67566509278478e-02 , -3.51936150293328e-02 ), ( -2.46060023326147e-02 ,  9.30350553865569e-02 , -6.89322700552692e-02 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 20, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 20, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Saving collective variables state to "test.colvars.state".
+colvars: Using colvarproxy_namd::output_stream()
+colvars:   Writing formatted state for bias "harmonic1"
diff --git a/namd/tests/library/000_orientation-fitgroup_harmonic-ori-fixed-fit-forces/AutoDiff/test.colvars.state.stripped b/namd/tests/library/000_orientation-fitgroup_harmonic-ori-fixed-fit-forces/AutoDiff/test.colvars.state.stripped
new file mode 100644
index 000000000..f60bc06ed
--- /dev/null
+++ b/namd/tests/library/000_orientation-fitgroup_harmonic-ori-fixed-fit-forces/AutoDiff/test.colvars.state.stripped
@@ -0,0 +1,27 @@
+configuration {
+  step           20
+  dt 1.000000e+00
+}
+
+colvar {
+  name one
+  x (      0.99975884202595 ,      0.01402736950034 ,     0.011979408737928 ,    -0.011915723314925 )
+}
+
+colvar {
+  name main
+  x (       6.9569728535207 ,     -0.54956229684946 ,     -0.57167287570071 ,       6.1541939183655 ,     -0.16607233271972 ,       3.1895367417087 ,       5.2383242861525 ,       3.5784225843899 ,       2.9198390382089 ,       2.6611861090265 ,       3.0066728573286 ,     -0.10434567805803 ,       1.1684857904105 ,      0.11655674742988 ,       1.6969763020422 ,      0.84340288185055 ,       1.9785983971823 ,         5.02538632117 ,      -1.5178594862197 ,       4.5391286011173 ,       3.4451817190799 ,      -3.7732437350442 ,       1.8037507663113 ,       2.0001350505188 ,      -3.7004147832166 ,     0.046226964335401 ,       5.4359065979691 ,      -4.8073676016966 ,       3.2063943768391 ,       7.2444311964794 )
+}
+
+colvar {
+  name fitting
+  x (       8.3109067593225 ,     0.041832105536949 ,     -0.74720152184922 ,       6.9569728535207 ,     -0.54956229684946 ,     -0.57167287570071 ,       7.0501314089404 ,      -2.0502351229669 ,     -0.93466980629676 ,       6.1724025468072 ,     -0.37440006998022 ,      0.72796068970041 ,       4.9728901219597 ,     -0.15984013302521 ,      0.72686147800692 ,       6.8514301642465 ,     -0.26741105895838 ,       1.9083377792785 ,       6.1541939183655 ,     -0.16607233271972 ,       3.1895367417087 ,        7.073607414672 ,     -0.35378704127878 ,       4.3070951913435 ,       5.2970773270167 ,       1.0930675777403 ,       3.3427298943302 ,       4.1334323731907 ,       1.0232724624507 ,       3.6807757981069 ,       5.8363306008465 ,       2.2505141275817 ,       2.9898069553745 ,       5.2383242861525 ,       3.5784225843899 ,       2.9198390382089 ,       6.3225154324575 ,       4.5006943210992 ,       2.3634882582325 ,       3.8815799727105 ,       3.7065612462023 ,       2.0430944440883 ,       2.7919894870931 ,       4.1606818038692 ,       2.4867320360913 ,       3.9379247666863 ,       3.2391551773311 ,      0.73009137441107 ,       2.6611861090265 ,       3.0066728573286 ,     -0.10434567805803 ,       3.0516504481894 ,       2.7043614871659 ,      -1.5156733303712 ,       1.5970874871384 ,       2.1829728692071 ,      0.44555677054977 ,      0.37858437885899 ,       2.5807264635357 ,      0.51019557090508 ,         2.04711677578 ,       1.0703813637383 ,        1.069206754706 ,       1.1684857904105 ,      0.11655674742988 ,       1.6969763020422 ,       2.0425329047304 ,      -1.1035104960071 ,       2.0103674846849 ,      0.56194901870408 ,      0.61185187522511 ,       2.9428132426689 ,     -0.60197676959252 ,      0.34978459930961 ,       3.1621649077962 ,       1.3163590181237 ,       1.3458687673819 ,       3.7752112850979 ,      0.84340288185055 ,       1.9785983971823 ,         5.02538632117 ,       2.0804193492853 ,       2.6881595598658 ,       5.6815929959461 ,     -0.33660676483589 ,       2.9148298650463 ,       4.9681489667417 ,      -1.1362865907604 ,        3.063001046068 ,       5.8880007578731 ,     -0.51135551219128 ,        3.535300553984 ,       3.8464371088115 ,      -1.5178594862197 ,       4.5391286011173 ,       3.4451817190799 ,     -0.69985197514866 ,       5.4140943569769 ,       2.4638642323208 ,      -2.7601618038614 ,       3.8895607334677 ,        2.895793363421 ,      -3.8173497124104 ,       4.5101036996167 ,       2.8152773748772 ,      -2.6253924219612 ,       2.6733261276654 ,       2.4022619953018 ,      -3.7732437350442 ,       1.8037507663113 ,       2.0001350505188 ,      -3.3895014416165 ,       0.8866696376631 ,      0.87567133268272 ,       -4.322724391988 ,       1.0702172791569 ,       3.2141303643402 ,      -5.5001342374076 ,      0.81893213505031 ,       3.3310166100638 ,      -3.3688860558692 ,      0.69174478744455 ,       4.2057900990597 ,      -3.7004147832166 ,     0.046226964335401 ,       5.4359065979691 ,      -2.3895289778026 ,     -0.31661424092553 ,       6.1717119733279 ,      -4.4607970213475 ,      0.98729806770613 ,       6.4413742570766 ,      -5.3579745601884 ,        0.599067686148 ,       7.2198955321113 ,      -6.2369282614895 ,       3.6061273507614 ,       6.7353796872239 ,      -6.9588258659327 ,       4.2988412219219 ,       7.4769553986534 ,      -6.7403993718841 ,       3.1830257218785 ,       5.5094675051539 ,      -4.1276723189508 ,       2.2467034673003 ,       6.4110909930055 ,      -4.8073676016966 ,       3.2063943768391 ,       7.2444311964794 ,      -4.0937877414092 ,       4.5760013650879 ,       7.2838298499369 )
+}
+
+restraint {
+  configuration {
+    step 20
+    name harmonic1
+  }
+}
+
diff --git a/namd/tests/library/000_orientation-fitgroup_harmonic-ori-fixed-fit-forces/AutoDiff/test.colvars.traj b/namd/tests/library/000_orientation-fitgroup_harmonic-ori-fixed-fit-forces/AutoDiff/test.colvars.traj
new file mode 100644
index 000000000..bbd980fe3
--- /dev/null
+++ b/namd/tests/library/000_orientation-fitgroup_harmonic-ori-fixed-fit-forces/AutoDiff/test.colvars.traj
@@ -0,0 +1,22 @@
+# step         one                                                                                               fa_one                                                                                             main                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                               fitting                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                   
+           0   (  9.99574098859265e-01 ,  2.06195455610082e-02 ,  1.42967532305180e-02 , -1.49016132553111e-02 ) ( -3.25898609205420e-01 ,  1.69798809632672e+01 ,  1.71828081280911e+01 ,  1.81199165160869e+01 )  (  7.00603893758568e+00 , -4.77027509506929e-01 , -6.85943612353956e-01 ,  6.18497319580413e+00 , -1.33026455636757e-01 ,  3.03899989543227e+00 ,  5.23499049803933e+00 ,  3.60400329104367e+00 ,  2.87702476943395e+00 ,  2.65497580340953e+00 ,  3.21405894953658e+00 , -5.49930612718508e-02 ,  1.11002766304188e+00 ,  2.00120148972546e-02 ,  1.68902446146746e+00 ,  7.95996417270253e-01 ,  1.86998840091244e+00 ,  5.09001061383688e+00 , -1.44499986122152e+00 ,  4.62799966287603e+00 ,  3.52899942080582e+00 , -3.74298744047542e+00 ,  1.86798794555014e+00 ,  2.08600523594121e+00 , -3.74097343983803e+00 ,  9.90409488016784e-02 ,  5.46300171939720e+00 , -4.90700712078004e+00 ,  3.24699297811969e+00 ,  7.21803418633749e+00 )  (  8.42800577274180e+00 ,  4.20078975080390e-02 , -7.44030813065838e-01 ,  7.00603893758568e+00 , -4.77027509506929e-01 , -6.85943612353956e-01 ,  7.03995610666207e+00 , -2.00300543189696e+00 , -1.04193958373184e+00 ,  6.23200000000000e+00 , -2.52000000000000e-01 ,  6.17000000000000e-01 ,  5.03400000000000e+00 , -2.07000000000000e-01 ,  6.33000000000000e-01 ,  6.91001275925403e+00 , -2.66002475871675e-01 ,  1.77300130998501e+00 ,  6.18497319580413e+00 , -1.33026455636757e-01 ,  3.03899989543227e+00 ,  7.20098993928912e+00 , -3.16951366942949e-01 ,  4.30201369345002e+00 ,  5.30000000000000e+00 ,  1.14700000000000e+00 ,  3.25300000000000e+00 ,  4.09600000000000e+00 ,  1.08200000000000e+00 ,  3.60000000000000e+00 ,  5.87400947185545e+00 ,  2.34899962073679e+00 ,  2.93599795781351e+00 ,  5.23499049803933e+00 ,  3.60400329104367e+00 ,  2.87702476943395e+00 ,  6.31703080792449e+00 ,  4.65098893716123e+00 ,  2.47704670452048e+00 ,  3.91100000000000e+00 ,  3.67600000000000e+00 ,  2.03500000000000e+00 ,  2.93600000000000e+00 ,  4.12100000000000e+00 ,  2.58400000000000e+00 ,  3.81797897004672e+00 ,  3.24301039349424e+00 ,  7.83013174091403e-01 ,  2.65497580340953e+00 ,  3.21405894953658e+00 , -5.49930612718508e-02 ,  3.04500477204551e+00 ,  2.74098548721449e+00 , -1.55998622716211e+00 ,  1.65600000000000e+00 ,  2.18100000000000e+00 ,  5.54000000000000e-01 ,  4.23000000000000e-01 ,  2.41200000000000e+00 ,  5.81000000000000e-01 ,  2.00097515551602e+00 ,  9.82010067699391e-01 ,  1.06700297700788e+00 ,  1.11002766304188e+00 ,  2.00120148972546e-02 ,  1.68902446146746e+00 ,  2.01697997628800e+00 , -1.21900133911666e+00 ,  2.02197084030096e+00 ,  4.90000000000000e-01 ,  5.65000000000000e-01 ,  3.01300000000000e+00 , -6.93000000000000e-01 ,  4.01000000000000e-01 ,  3.20700000000000e+00 ,  1.25802926297224e+00 ,  1.29900303953480e+00 ,  3.82599576849078e+00 ,  7.95996417270253e-01 ,  1.86998840091244e+00 ,  5.09001061383688e+00 ,  2.07499799500588e+00 ,  2.57305516052311e+00 ,  5.62095663795779e+00 , -3.45000000000000e-01 ,  2.92000000000000e+00 ,  4.99000000000000e+00 , -1.18700000000000e+00 ,  3.00900000000000e+00 ,  5.89400000000000e+00 , -3.76990681241235e-01 ,  3.70699751602622e+00 ,  3.88398801212656e+00 , -1.44499986122152e+00 ,  4.62799966287603e+00 ,  3.52899942080582e+00 , -7.80011451255797e-01 ,  5.37397741217150e+00 ,  2.40196060783149e+00 , -2.70000000000000e+00 ,  3.89900000000000e+00 ,  2.95400000000000e+00 , -3.84700000000000e+00 ,  4.39200000000000e+00 ,  2.88300000000000e+00 , -2.54397387917553e+00 ,  2.62898608950176e+00 ,  2.51399134457887e+00 , -3.74298744047542e+00 ,  1.86798794555014e+00 ,  2.08600523594121e+00 , -3.40099075517477e+00 ,  7.84978066500381e-01 ,  1.02698122542909e+00 , -4.35600000000000e+00 ,  1.13000000000000e+00 ,  3.21400000000000e+00 , -5.52800000000000e+00 ,  9.60000000000000e-01 ,  3.35400000000000e+00 , -3.49404539245506e+00 ,  6.32987892129414e-01 ,  4.18601013009093e+00 , -3.74097343983803e+00 ,  9.90409488016784e-02 ,  5.46300171939720e+00 , -2.46600201936297e+00 , -4.49044526334245e-01 ,  6.11800127257463e+00 , -4.45300000000000e+00 ,  1.02900000000000e+00 ,  6.42300000000000e+00 , -5.33000000000000e+00 ,  5.83000000000000e-01 ,  7.17200000000000e+00 , -6.28800000000000e+00 ,  3.55300000000000e+00 ,  6.68800000000000e+00 , -6.94100000000000e+00 ,  4.32300000000000e+00 ,  7.42000000000000e+00 , -6.77997933677039e+00 ,  3.20500922354056e+00 ,  5.49202066742435e+00 , -4.07700722498099e+00 ,  2.28599541101650e+00 ,  6.46500631785635e+00 , -4.90700712078004e+00 ,  3.24699297811969e+00 ,  7.21803418633749e+00 , -4.04901756201105e+00 ,  4.48202805957957e+00 ,  7.26299741869277e+00 ) 
+           1   (  9.99574076610406e-01 ,  2.05778482923715e-02 ,  1.42220726691057e-02 , -1.50316392022050e-02 ) ( -3.21564188520062e-01 ,  1.69819486822241e+01 ,  1.71859144849276e+01 ,  1.81247073526383e+01 )  (  7.00362726026759e+00 , -4.79948043077682e-01 , -6.79266563863866e-01 ,  6.18205698414471e+00 , -1.31168448775211e-01 ,  3.03987184776319e+00 ,  5.23330761990903e+00 ,  3.60157684972257e+00 ,  2.87823778366063e+00 ,  2.65735869663073e+00 ,  3.20810536092089e+00 , -6.18621047542894e-02 ,  1.11563723650084e+00 ,  1.72500211377211e-02 ,  1.68771242079374e+00 ,  8.02059211840067e-01 ,  1.87550019161783e+00 ,  5.08797136205726e+00 , -1.45082032550996e+00 ,  4.62175338509398e+00 ,  3.53071824705358e+00 , -3.73779980905316e+00 ,  1.87724852449342e+00 ,  2.08367755150697e+00 , -3.74839036888653e+00 ,  1.02520373592432e-01 ,  5.46548882618505e+00 , -4.91096021771450e+00 ,  3.24745346555996e+00 ,  7.21736102186941e+00 )  (  8.42027508747908e+00 ,  4.22069524484729e-02 , -7.45599564775393e-01 ,  7.00362726026759e+00 , -4.79948043077682e-01 , -6.79266563863866e-01 ,  7.03906842315129e+00 , -2.00683318530416e+00 , -1.03762574157557e+00 ,  6.23774818242220e+00 , -2.51240804935942e-01 ,  6.26743630924782e-01 ,  5.02843811157766e+00 , -2.08038526718274e-01 ,  6.39302084935193e-01 ,  6.90858888049629e+00 , -2.67413160210852e-01 ,  1.77891673502364e+00 ,  6.18205698414471e+00 , -1.31168448775211e-01 ,  3.03987184776319e+00 ,  7.19806687572291e+00 , -3.16977465868230e-01 ,  4.30310082014670e+00 ,  5.30269892357687e+00 ,  1.14008112991251e+00 ,  3.26017661095153e+00 ,  4.09161617109911e+00 ,  1.07931010163127e+00 ,  3.60439258538271e+00 ,  5.87383580089830e+00 ,  2.34422943606168e+00 ,  2.94316256987946e+00 ,  5.23330761990903e+00 ,  3.60157684972257e+00 ,  2.87823778366063e+00 ,  6.32195885725394e+00 ,  4.64361720415354e+00 ,  2.47418272460023e+00 ,  3.90567205367299e+00 ,  3.68544773806702e+00 ,  2.03016852186817e+00 ,  2.93268281136820e+00 ,  4.11879068492859e+00 ,  2.57740176303482e+00 ,  3.81729481803385e+00 ,  3.24362956757695e+00 ,  7.83851504333612e-01 ,  2.65735869663073e+00 ,  3.20810536092089e+00 , -6.18621047542894e-02 ,  3.04747903331039e+00 ,  2.73696896534939e+00 , -1.57073080007172e+00 ,  1.65396333263660e+00 ,  2.17247726397858e+00 ,  5.62165548513518e-01 ,  4.23521388528606e-01 ,  2.41894430151896e+00 ,  5.75950625971697e-01 ,  1.99311608582322e+00 ,  9.90199051696574e-01 ,  1.06367201984294e+00 ,  1.11563723650084e+00 ,  1.72500211377211e-02 ,  1.68771242079374e+00 ,  2.01680338046171e+00 , -1.21223568884505e+00 ,  2.02283283252712e+00 ,  4.93808034160097e-01 ,  5.72993835971817e-01 ,  3.01393345288970e+00 , -6.88662587998284e-01 ,  3.95918192665841e-01 ,  3.20169068362452e+00 ,  1.26635477965548e+00 ,  1.30187324469163e+00 ,  3.82424695383716e+00 ,  8.02059211840067e-01 ,  1.87550019161783e+00 ,  5.08797136205726e+00 ,  2.07404053461264e+00 ,  2.57688712080968e+00 ,  5.62064859626823e+00 , -3.48558593657292e-01 ,  2.92052275044325e+00 ,  4.98852936958222e+00 , -1.18494438730352e+00 ,  3.01232192646286e+00 ,  5.89678837558287e+00 , -3.82031156858473e-01 ,  3.70595325652449e+00 ,  3.87941525332713e+00 , -1.45082032550996e+00 ,  4.62175338509398e+00 ,  3.53071824705358e+00 , -7.75724578277943e-01 ,  5.37503362331272e+00 ,  2.40305527265532e+00 , -2.70209499872166e+00 ,  3.89870972838548e+00 ,  2.94981515235484e+00 , -3.85031539488578e+00 ,  4.39752396086661e+00 ,  2.87664446547849e+00 , -2.54961340194866e+00 ,  2.62499747935017e+00 ,  2.51165499898903e+00 , -3.73779980905316e+00 ,  1.87724852449342e+00 ,  2.08367755150697e+00 , -3.40254592892452e+00 ,  7.87406560318845e-01 ,  1.02115353786208e+00 , -4.34988426197066e+00 ,  1.12609529023666e+00 ,  3.21267021376405e+00 , -5.52818410245595e+00 ,  9.52475756759381e-01 ,  3.35258900168917e+00 , -3.48967682710215e+00 ,  6.30399451503332e-01 ,  4.18272475841816e+00 , -3.74839036888653e+00 ,  1.02520373592432e-01 ,  5.46548882618505e+00 , -2.45559456164414e+00 , -4.43400967147330e-01 ,  6.12152159674384e+00 , -4.45576920560752e+00 ,  1.02426657962806e+00 ,  6.42056745600434e+00 , -5.32861886629457e+00 ,  5.86034952743163e-01 ,  7.17434322479267e+00 , -6.29032700928911e+00 ,  3.54932513442409e+00 ,  6.69034378166972e+00 , -6.93486068920707e+00 ,  4.31932430953635e+00 ,  7.41926845519418e+00 , -6.77302490714592e+00 ,  3.20631151044426e+00 ,  5.49498208896643e+00 , -4.07615456438687e+00 ,  2.28779240614049e+00 ,  6.46797298710144e+00 , -4.91096021771450e+00 ,  3.24745346555996e+00 ,  7.21736102186941e+00 , -4.05359381249230e+00 ,  4.48288263090664e+00 ,  7.26230030181591e+00 ) 
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+          20   (  9.99758842025952e-01 ,  1.40273695003402e-02 ,  1.19794087379276e-02 , -1.19157233149254e-02 ) ( -2.33415112386265e-01 ,  1.72075525576161e+01 ,  1.72731350135756e+01 ,  1.80383359267298e+01 )  (  6.95697285352072e+00 , -5.49562296849458e-01 , -5.71672875700706e-01 ,  6.15419391836547e+00 , -1.66072332719724e-01 ,  3.18953674170869e+00 ,  5.23832428615246e+00 ,  3.57842258438988e+00 ,  2.91983903820893e+00 ,  2.66118610902653e+00 ,  3.00667285732861e+00 , -1.04345678058027e-01 ,  1.16848579041049e+00 ,  1.16556747429878e-01 ,  1.69697630204218e+00 ,  8.43402881850553e-01 ,  1.97859839718229e+00 ,  5.02538632116996e+00 , -1.51785948621973e+00 ,  4.53912860111727e+00 ,  3.44518171907994e+00 , -3.77324373504424e+00 ,  1.80375076631133e+00 ,  2.00013505051883e+00 , -3.70041478321665e+00 ,  4.62269643354005e-02 ,  5.43590659796911e+00 , -4.80736760169664e+00 ,  3.20639437683912e+00 ,  7.24443119647944e+00 )  (  8.31090675932249e+00 ,  4.18321055369488e-02 , -7.47201521849219e-01 ,  6.95697285352072e+00 , -5.49562296849458e-01 , -5.71672875700706e-01 ,  7.05013140894045e+00 , -2.05023512296687e+00 , -9.34669806296762e-01 ,  6.17240254680718e+00 , -3.74400069980217e-01 ,  7.27960689700406e-01 ,  4.97289012195966e+00 , -1.59840133025210e-01 ,  7.26861478006921e-01 ,  6.85143016424651e+00 , -2.67411058958381e-01 ,  1.90833777927846e+00 ,  6.15419391836547e+00 , -1.66072332719724e-01 ,  3.18953674170869e+00 ,  7.07360741467198e+00 , -3.53787041278778e-01 ,  4.30709519134346e+00 ,  5.29707732701665e+00 ,  1.09306757774027e+00 ,  3.34272989433020e+00 ,  4.13343237319073e+00 ,  1.02327246245068e+00 ,  3.68077579810689e+00 ,  5.83633060084645e+00 ,  2.25051412758168e+00 ,  2.98980695537450e+00 ,  5.23832428615246e+00 ,  3.57842258438988e+00 ,  2.91983903820893e+00 ,  6.32251543245755e+00 ,  4.50069432109923e+00 ,  2.36348825823247e+00 ,  3.88157997271048e+00 ,  3.70656124620231e+00 ,  2.04309444408829e+00 ,  2.79198948709314e+00 ,  4.16068180386918e+00 ,  2.48673203609126e+00 ,  3.93792476668629e+00 ,  3.23915517733109e+00 ,  7.30091374411066e-01 ,  2.66118610902653e+00 ,  3.00667285732861e+00 , -1.04345678058027e-01 ,  3.05165044818937e+00 ,  2.70436148716590e+00 , -1.51567333037120e+00 ,  1.59708748713844e+00 ,  2.18297286920705e+00 ,  4.45556770549766e-01 ,  3.78584378858993e-01 ,  2.58072646353568e+00 ,  5.10195570905079e-01 ,  2.04711677577995e+00 ,  1.07038136373826e+00 ,  1.06920675470600e+00 ,  1.16848579041049e+00 ,  1.16556747429878e-01 ,  1.69697630204218e+00 ,  2.04253290473041e+00 , -1.10351049600709e+00 ,  2.01036748468488e+00 ,  5.61949018704076e-01 ,  6.11851875225114e-01 ,  2.94281324266892e+00 , -6.01976769592518e-01 ,  3.49784599309613e-01 ,  3.16216490779620e+00 ,  1.31635901812368e+00 ,  1.34586876738189e+00 ,  3.77521128509793e+00 ,  8.43402881850553e-01 ,  1.97859839718229e+00 ,  5.02538632116996e+00 ,  2.08041934928527e+00 ,  2.68815955986576e+00 ,  5.68159299594615e+00 , -3.36606764835887e-01 ,  2.91482986504629e+00 ,  4.96814896674175e+00 , -1.13628659076044e+00 ,  3.06300104606802e+00 ,  5.88800075787313e+00 , -5.11355512191276e-01 ,  3.53530055398401e+00 ,  3.84643710881153e+00 , -1.51785948621973e+00 ,  4.53912860111727e+00 ,  3.44518171907994e+00 , -6.99851975148663e-01 ,  5.41409435697686e+00 ,  2.46386423232082e+00 , -2.76016180386143e+00 ,  3.88956073346774e+00 ,  2.89579336342103e+00 , -3.81734971241040e+00 ,  4.51010369961674e+00 ,  2.81527737487722e+00 , -2.62539242196120e+00 ,  2.67332612766542e+00 ,  2.40226199530184e+00 , -3.77324373504424e+00 ,  1.80375076631133e+00 ,  2.00013505051883e+00 , -3.38950144161652e+00 ,  8.86669637663103e-01 ,  8.75671332682718e-01 , -4.32272439198799e+00 ,  1.07021727915687e+00 ,  3.21413036434023e+00 , -5.50013423740763e+00 ,  8.18932135050308e-01 ,  3.33101661006383e+00 , -3.36888605586921e+00 ,  6.91744787444546e-01 ,  4.20579009905972e+00 , -3.70041478321665e+00 ,  4.62269643354005e-02 ,  5.43590659796911e+00 , -2.38952897780255e+00 , -3.16614240925530e-01 ,  6.17171197332790e+00 , -4.46079702134748e+00 ,  9.87298067706133e-01 ,  6.44137425707663e+00 , -5.35797456018837e+00 ,  5.99067686148005e-01 ,  7.21989553211130e+00 , -6.23692826148947e+00 ,  3.60612735076136e+00 ,  6.73537968722392e+00 , -6.95882586593268e+00 ,  4.29884122192187e+00 ,  7.47695539865336e+00 , -6.74039937188414e+00 ,  3.18302572187854e+00 ,  5.50946750515387e+00 , -4.12767231895083e+00 ,  2.24670346730028e+00 ,  6.41109099300551e+00 , -4.80736760169664e+00 ,  3.20639437683912e+00 ,  7.24443119647944e+00 , -4.09378774140924e+00 ,  4.57600136508791e+00 ,  7.28382984993688e+00 ) 
diff --git a/namd/tests/library/000_orientation-fitgroup_harmonic-ori-fixed-fit-forces/AutoDiff/test.restart.colvars.out b/namd/tests/library/000_orientation-fitgroup_harmonic-ori-fixed-fit-forces/AutoDiff/test.restart.colvars.out
new file mode 100644
index 000000000..3a0585f3a
--- /dev/null
+++ b/namd/tests/library/000_orientation-fitgroup_harmonic-ori-fixed-fit-forces/AutoDiff/test.restart.colvars.out
@@ -0,0 +1,7157 @@
+colvars: ----------------------------------------------------------------------
+colvars: Please cite Fiorin et al, Mol Phys 2013:
+colvars:   https://doi.org/10.1080/00268976.2013.813594
+colvars: as well as all other papers listed below for individual features used.
+colvars: This version was built with the C++11 standard or higher.
+colvars: Summary of compile-time features available in this build:
+colvars:   - SMP parallelism: enabled (num. threads = 4)
+colvars:   - Lepton custom functions: available
+colvars:   - Tcl interpreter: available
+colvars: Called colvarcript::init_commands()
+colvars: Defined command "cv_addenergy", with help string:
+colvars: Add an energy to the MD engine (no effect in VMD)
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: E : float - Amount of energy to add
+colvars: Defined command "cv_bias", with help string:
+colvars: Prefix for bias-specific commands
+colvars: Defined command "cv_colvar", with help string:
+colvars: Prefix for colvar-specific commands
+colvars: Defined command "cv_config", with help string:
+colvars: Read configuration from the given string
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: conf : string - Configuration string
+colvars: Defined command "cv_configfile", with help string:
+colvars: Read configuration from a file
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: conf_file : string - Path to configuration file
+colvars: Defined command "cv_delete", with help string:
+colvars: Delete this Colvars module instance (VMD only)
+colvars: Defined command "cv_featurereport", with help string:
+colvars: Return a summary of Colvars features used so far and their citations
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: report : string - Feature report and citations
+colvars: 
+colvars: Defined command "cv_frame", with help string:
+colvars: Get or set current frame number (VMD only)
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: frame : integer - Frame number (optional)
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: frame : integer - Frame number
+colvars: 
+colvars: Defined command "cv_getatomappliedforces", with help string:
+colvars: Get the list of forces applied by Colvars to atoms
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: forces : array of arrays of floats - Atomic forces
+colvars: 
+colvars: Defined command "cv_getatomappliedforcesmax", with help string:
+colvars: Get the maximum norm of forces applied by Colvars to atoms
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: force : float - Maximum atomic force
+colvars: 
+colvars: Defined command "cv_getatomappliedforcesmaxid", with help string:
+colvars: Get the atom ID with the largest applied force
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: id : int - ID of the atom with the maximum atomic force
+colvars: 
+colvars: Defined command "cv_getatomappliedforcesrms", with help string:
+colvars: Get the root-mean-square norm of forces applied by Colvars to atoms
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: force : float - RMS atomic force
+colvars: 
+colvars: Defined command "cv_resetatomappliedforces", with help string:
+colvars: Reset forces applied by Colvars to atoms
+colvars: Defined command "cv_getatomids", with help string:
+colvars: Get the list of indices of atoms used in Colvars
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: indices : array of ints - Atom indices
+colvars: 
+colvars: Defined command "cv_getatomcharges", with help string:
+colvars: Get the list of charges of atoms used in Colvars
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: charges : array of floats - Atomic charges
+colvars: 
+colvars: Defined command "cv_getatommasses", with help string:
+colvars: Get the list of masses of atoms used in Colvars
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: masses : array of floats - Atomic masses
+colvars: 
+colvars: Defined command "cv_getatompositions", with help string:
+colvars: Get the list of cached positions of atoms used in Colvars
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: positions : array of arrays of floats - Atomic positions
+colvars: 
+colvars: Defined command "cv_getatomtotalforces", with help string:
+colvars: Get the list of cached total forces of atoms used in Colvars
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: forces : array of arrays of floats - Atomic total foces
+colvars: 
+colvars: Defined command "cv_getconfig", with help string:
+colvars: Get the module's configuration string read so far
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: conf : string - Current configuration string
+colvars: 
+colvars: Defined command "cv_getenergy", with help string:
+colvars: Get the current Colvars energy
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: E : float - Amount of energy (internal units)
+colvars: 
+colvars: Defined command "cv_getnumactiveatomgroups", with help string:
+colvars: Get the number of atom groups that currently have positive ref counts
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: count : integer - Total number of atom groups
+colvars: 
+colvars: Defined command "cv_getnumactiveatoms", with help string:
+colvars: Get the number of atoms that currently have positive ref counts
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: count : integer - Total number of atoms
+colvars: 
+colvars: Defined command "cv_getnumatoms", with help string:
+colvars: Get the number of requested atoms, including those not in use now
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: count : integer - Total number of atoms
+colvars: 
+colvars: Defined command "cv_getstepabsolute", with help string:
+colvars: Get the current step number of the simulation (including restarts)
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: step : int - Absolute step number
+colvars: 
+colvars: Defined command "cv_getsteprelative", with help string:
+colvars: Get the current step number from the start of this job
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: step : int - Relative step number
+colvars: 
+colvars: Defined command "cv_help", with help string:
+colvars: Get the help string of the Colvars scripting interface
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: command : string - Get the help string of this specific command (optional)
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: help : string - Help string
+colvars: 
+colvars: Defined command "cv_languageversion", with help string:
+colvars: Get the C++ language version number
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: version : string - C++ language version
+colvars: 
+colvars: Defined command "cv_list", with help string:
+colvars: Return a list of all variables or biases
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: param : string - "colvars" or "biases"; default is "colvars" (optional)
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: list : sequence of strings - List of elements
+colvars: 
+colvars: Defined command "cv_listcommands", with help string:
+colvars: Get the list of script functions, prefixed with "cv_", "colvar_" or "bias_"
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: list : sequence of strings - List of commands
+colvars: 
+colvars: Defined command "cv_listindexfiles", with help string:
+colvars: Get a list of the index files loaded in this session
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: list : sequence of strings - List of index file names
+colvars: 
+colvars: Defined command "cv_listinputfiles", with help string:
+colvars: Get a list of all input/configuration files loaded in this session
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: list : sequence of strings - List of file names
+colvars: 
+colvars: Defined command "cv_load", with help string:
+colvars: Load data from a state file into all matching colvars and biases
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: prefix : string - Path to existing state file or input prefix
+colvars: Defined command "cv_loadfromstring", with help string:
+colvars: Load state data from a string into all matching colvars and biases
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: buffer : string - String buffer containing the state information
+colvars: Defined command "cv_molid", with help string:
+colvars: Get or set the molecule ID on which Colvars is defined (VMD only)
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: molid : integer - New molecule ID; -1 means undefined (optional)
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: molid : integer - Current molecule ID
+colvars: 
+colvars: Defined command "cv_printframe", with help string:
+colvars: Return the values that would be written to colvars.traj
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: values : string - The values
+colvars: 
+colvars: Defined command "cv_printframelabels", with help string:
+colvars: Return the labels that would be written to colvars.traj
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: Labels : string - The labels
+colvars: 
+colvars: Defined command "cv_reset", with help string:
+colvars: Delete all internal configuration
+colvars: Defined command "cv_resetindexgroups", with help string:
+colvars: Clear the index groups loaded so far, allowing to replace them
+colvars: Defined command "cv_save", with help string:
+colvars: Change the prefix of all output files and save them
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: prefix : string - Output prefix with trailing ".colvars.state" gets removed)
+colvars: Defined command "cv_savetostring", with help string:
+colvars: Write the Colvars state to a string and return it
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: state : string - The saved state
+colvars: 
+colvars: Defined command "cv_targettemperature", with help string:
+colvars: Get/set target temperature, overriding internally what the MD engine reports
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: T : float - New target temperature in K (internal use) (optional)
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: T : float - Current target temperature in K
+colvars: 
+colvars: Defined command "cv_timestep", with help string:
+colvars: Get/set integration timestep, overriding internally what the MD engine reports
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: dt : float - New integration timestep in MD engine units (optional)
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: dt : float - Current integration timestep in MD engine units
+colvars: 
+colvars: Defined command "cv_units", with help string:
+colvars: Get or set the current Colvars unit system
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: units : string - The new unit system (optional)
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: units : string - The current unit system
+colvars: 
+colvars: Defined command "cv_update", with help string:
+colvars: Recalculate colvars and biases
+colvars: Defined command "cv_version", with help string:
+colvars: Get the Colvars Module version string
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: version : string - Colvars version
+colvars: 
+colvars: Defined command "colvar_addforce", with help string:
+colvars: Apply the given force onto this colvar (no effects outside run)
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: force : float or array - Applied force; must match colvar dimensionality
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: force : float or array - Applied force; matches colvar dimensionality
+colvars: 
+colvars: Defined command "colvar_communicateforces", with help string:
+colvars: Communicate bias forces from this colvar to atoms
+colvars: Defined command "colvar_cvcflags", with help string:
+colvars: Enable or disable individual components by setting their active flags
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: flags : integer array - Zero/nonzero value disables/enables the CVC
+colvars: Defined command "colvar_delete", with help string:
+colvars: Delete this colvar, along with all biases that depend on it
+colvars: Defined command "colvar_get", with help string:
+colvars: Get the value of the given feature for this colvar
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: feature : string - Name of the feature
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: state : 1/0 - State of the given feature
+colvars: 
+colvars: Defined command "colvar_getappliedforce", with help string:
+colvars: Return the total of the forces applied to this colvar
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: force : float - Applied force; matches the colvar dimensionality
+colvars: 
+colvars: Defined command "colvar_resetbiasforce", with help string:
+colvars: Return the total of the forces applied to this colvar
+colvars: Defined command "colvar_getatomgroups", with help string:
+colvars: Return the atom indices used by this colvar as a list of lists
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: groups : array of arrays of ints - Atom indices
+colvars: 
+colvars: Defined command "colvar_getatomids", with help string:
+colvars: Return the list of atom indices used by this colvar
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: indices : array of ints - Atom indices
+colvars: 
+colvars: Defined command "colvar_getconfig", with help string:
+colvars: Return the configuration string of this colvar
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: conf : string - Current configuration string
+colvars: 
+colvars: Defined command "colvar_getgradients", with help string:
+colvars: Return the atomic gradients of this colvar
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: gradients : array of arrays of floats - Atomic gradients
+colvars: 
+colvars: Defined command "colvar_gettotalforce", with help string:
+colvars: Return the sum of internal and external forces to this colvar
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: force : float - Total force; matches the colvar dimensionality
+colvars: 
+colvars: Defined command "colvar_getvolmapids", with help string:
+colvars: Return the list of volumetric map indices used by this colvar
+colvars: Defined command "colvar_help", with help string:
+colvars: Get a help summary or the help string of one colvar subcommand
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: command : string - Get the help string of this specific command (optional)
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: help : string - Help string
+colvars: 
+colvars: Defined command "colvar_modifycvcs", with help string:
+colvars: Modify configuration of individual components by passing string arguments
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: confs : sequence of strings - New configurations; empty strings are skipped
+colvars: Defined command "colvar_run_ave", with help string:
+colvars: Get the current running average of the value of this colvar
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: value : float or array - Averaged value; matches the colvar dimensionality
+colvars: 
+colvars: Defined command "colvar_set", with help string:
+colvars: Set the given feature of this colvar to a new value
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: feature : string - Name of the feature
+colvars: value : string - String representation of the new feature value
+colvars: Defined command "colvar_state", with help string:
+colvars: Print a string representation of the feature state of this colvar
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: state : string - The feature state
+colvars: 
+colvars: Defined command "colvar_type", with help string:
+colvars: Get the type description of this colvar
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: type : string - Type description
+colvars: 
+colvars: Defined command "colvar_update", with help string:
+colvars: Recompute this colvar and return its up-to-date value
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: value : float or array - Current value; matches the colvar dimensionality
+colvars: 
+colvars: Defined command "colvar_value", with help string:
+colvars: Get the current value of this colvar
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: value : float or array - Current value; matches the colvar dimensionality
+colvars: 
+colvars: Defined command "colvar_width", with help string:
+colvars: Get the width of this colvar
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: width : float - Value of the width
+colvars: 
+colvars: Defined command "bias_bin", with help string:
+colvars: Get the current grid bin index (flattened if more than 1d)
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: bin : integer - Bin index
+colvars: 
+colvars: Defined command "bias_bincount", with help string:
+colvars: Get the number of samples at the given grid bin (1D ABF only for now)
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: index : integer - Grid index; defaults to current bin (optional)
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: samples : integer - Number of samples
+colvars: 
+colvars: Defined command "bias_local_sample_count", with help string:
+colvars: Get the number of samples around the current binsamples : integer - Number of samples
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: radius : integer - Sum over radius bins around current bin (optional)
+colvars: Defined command "bias_binnum", with help string:
+colvars: Get the total number of grid points of this bias (1D ABF only for now)
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: Bins : integer - Number of grid points
+colvars: 
+colvars: Defined command "bias_delete", with help string:
+colvars: Delete this bias
+colvars: Defined command "bias_energy", with help string:
+colvars: Get the current energy of this bias
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: E : float - Energy value
+colvars: 
+colvars: Defined command "bias_get", with help string:
+colvars: Get the value of the given feature for this bias
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: feature : string - Name of the feature
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: state : 1/0 - State of the given feature
+colvars: 
+colvars: Defined command "bias_getconfig", with help string:
+colvars: Return the configuration string of this bias
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: conf : string - Current configuration string
+colvars: 
+colvars: Defined command "bias_help", with help string:
+colvars: Get a help summary or the help string of one bias subcommand
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: command : string - Get the help string of this specific command (optional)
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: help : string - Help string
+colvars: 
+colvars: Defined command "bias_load", with help string:
+colvars: Load data into this bias
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: prefix : string - Read from a file with this name or prefix
+colvars: Defined command "bias_loadfromstring", with help string:
+colvars: Load state data into this bias from a string
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: buffer : string - String buffer containing the state information
+colvars: Defined command "bias_save", with help string:
+colvars: Save data from this bias into a file with the given prefix
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: prefix : string - Prefix for the state file of this bias
+colvars: Defined command "bias_savetostring", with help string:
+colvars: Save data from this bias into a string and return it
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: state : string - The bias state
+colvars: 
+colvars: Defined command "bias_set", with help string:
+colvars: Set the given feature of this bias to a new value
+colvars: 
+colvars: Parameters
+colvars: ----------
+colvars: 
+colvars: feature : string - Name of the feature
+colvars: value : string - String representation of the new feature value
+colvars: Defined command "bias_share", with help string:
+colvars: Share bias information with other replicas (multiple-walker scheme)
+colvars: Defined command "bias_state", with help string:
+colvars: Print a string representation of the feature state of this bias
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: state : string - String representation of the bias features
+colvars: 
+colvars: Defined command "bias_type", with help string:
+colvars: Print the type of this bias object
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: type : string - Type of this bias object (e.g. metadynamics)
+colvars: 
+colvars: Defined command "bias_update", with help string:
+colvars: Recompute this bias and return its up-to-date energy
+colvars: 
+colvars: Returns
+colvars: -------
+colvars: 
+colvars: E : float - Energy value
+colvars: 
+colvars: Redefining the Tcl "cv" command to the new script interface.
+colvars: The restart output state file will be "test.restart.tmp.colvars.state".
+colvars: The final output state file will be "test.restart.colvars.state".
+colvars: Called script run with 3 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "configfile"
+colvars: configfile
+colvars: Using simple-cast script::obj_to_str(): result = "test.in"
+colvars: test.in
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "configfile"
+colvars: Executing script function "cv_configfile"
+colvars: Using simple-cast script::obj_to_str(): result = "test.in"
+colvars: ----------------------------------------------------------------------
+colvars: Reading new configuration from file "test.in":
+colvars: Looking for the keyword "logLevel" and its value.
+colvars: Keyword "logLevel" not found.
+colvars: Looking for the keyword "units" and its value.
+colvars: Keyword "units" not found.
+colvars: # units = "" [default]
+colvars: Looking for the keyword "indexFile" and its value.
+colvars: Keyword value = "index.ndx".
+colvars: # indexFile = "index.ndx"
+colvars: The following index groups are currently defined:
+colvars:   Protein (104 atoms)
+colvars:   Protein_noH (51 atoms)
+colvars:   Protein_Backbone (40 atoms)
+colvars:   Protein_C-alpha (10 atoms)
+colvars:   RMSD_atoms (10 atoms)
+colvars:   Protein_C-alpha_1_2 (2 atoms)
+colvars:   Protein_C-alpha_9_10 (2 atoms)
+colvars:   Protein_C-alpha_1 (1 atoms)
+colvars:   group1 (4 atoms)
+colvars:   Protein_C-alpha_2 (1 atoms)
+colvars:   group2 (4 atoms)
+colvars:   Protein_C-alpha_3 (1 atoms)
+colvars:   group3 (4 atoms)
+colvars:   Protein_C-alpha_4 (1 atoms)
+colvars:   group4 (4 atoms)
+colvars:   Protein_C-alpha_5 (1 atoms)
+colvars:   group5 (4 atoms)
+colvars:   Protein_C-alpha_6 (1 atoms)
+colvars:   group6 (4 atoms)
+colvars:   Protein_C-alpha_7 (1 atoms)
+colvars:   group7 (4 atoms)
+colvars:   Protein_C-alpha_8 (1 atoms)
+colvars:   group8 (4 atoms)
+colvars:   Protein_C-alpha_9 (1 atoms)
+colvars:   group9 (4 atoms)
+colvars:   Protein_C-alpha_10 (1 atoms)
+colvars:   group10 (4 atoms)
+colvars:   heavy_atoms (51 atoms)
+colvars: Looking for the keyword "indexFile" and its value.
+colvars: Keyword "indexFile" not found.
+colvars: Looking for the keyword "smp" and its value.
+colvars: Keyword "smp" not found.
+colvars: # smp = on [default]
+colvars: Looking for the keyword "analysis" and its value.
+colvars: Keyword "analysis" not found.
+colvars: Looking for the keyword "debugGradientsStepSize" and its value.
+colvars: Keyword "debugGradientsStepSize" not found.
+colvars: Looking for the keyword "monitorEigenvalueCrossing" and its value.
+colvars: Keyword "monitorEigenvalueCrossing" not found.
+colvars: Looking for the keyword "eigenvalueCrossingThreshold" and its value.
+colvars: Keyword "eigenvalueCrossingThreshold" not found.
+colvars: Looking for the keyword "colvarsTrajFrequency" and its value.
+colvars: Keyword value = "1".
+colvars: Looking for the keyword "colvarsTrajFrequency" and its value.
+colvars: Keyword "colvarsTrajFrequency" not found.
+colvars: # colvarsTrajFrequency = 1
+colvars: Looking for the keyword "colvarsRestartFrequency" and its value.
+colvars: Keyword value = "10".
+colvars: Looking for the keyword "colvarsRestartFrequency" and its value.
+colvars: Keyword "colvarsRestartFrequency" not found.
+colvars: # colvarsRestartFrequency = 10
+colvars: Looking for the keyword "scriptedColvarForces" and its value.
+colvars: Keyword "scriptedColvarForces" not found.
+colvars: # scriptedColvarForces = off [default]
+colvars: Looking for the keyword "scriptingAfterBiases" and its value.
+colvars: Keyword "scriptingAfterBiases" not found.
+colvars: # scriptingAfterBiases = off [default]
+colvars: Looking for the keyword "sourceTclFile" and its value.
+colvars: Keyword "sourceTclFile" not found.
+colvars: # sourceTclFile = "" [default]
+colvars: Initializing the collective variables.
+colvars: Looking for the keyword "colvar" and its value.
+colvars: Keyword value = "
+colvars:     name one
+colvars:     outputAppliedForce on
+colvars:     width 0.5
+colvars:     orientation {
+colvars:         atoms {
+colvars:             indexGroup RMSD_atoms
+colvars:             centerToReference yes
+colvars:             rotateToReference yes
+colvars:             fittingGroup {
+colvars:                 indexGroup heavy_atoms
+colvars:             }
+colvars:             refPositionsFile heavy_atoms_refpos.xyz
+colvars:         }
+colvars:         refPositionsFile rmsd_atoms_refpos.xyz
+colvars:     }
+colvars: ".
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new collective variable.
+colvars:   Looking for the keyword "name" and its value.
+colvars:   Keyword value = "one".
+colvars:   Looking for the keyword "name" and its value.
+colvars:   Keyword "name" not found.
+colvars:   # name = "one"
+colvars:   Looking for the keyword "alchFLambda" and its value.
+colvars:   Keyword "alchFLambda" not found.
+colvars:   Looking for the keyword "alchLambda" and its value.
+colvars:   Keyword "alchLambda" not found.
+colvars:   Looking for the keyword "alpha" and its value.
+colvars:   Keyword "alpha" not found.
+colvars:   Looking for the keyword "angle" and its value.
+colvars:   Keyword "angle" not found.
+colvars:   Looking for the keyword "aspath" and its value.
+colvars:   Keyword "aspath" not found.
+colvars:   Looking for the keyword "aspathCV" and its value.
+colvars:   Keyword "aspathCV" not found.
+colvars:   Looking for the keyword "azpath" and its value.
+colvars:   Keyword "azpath" not found.
+colvars:   Looking for the keyword "azpathCV" and its value.
+colvars:   Keyword "azpathCV" not found.
+colvars:   Looking for the keyword "cartesian" and its value.
+colvars:   Keyword "cartesian" not found.
+colvars:   Looking for the keyword "coordNum" and its value.
+colvars:   Keyword "coordNum" not found.
+colvars:   Looking for the keyword "customColvar" and its value.
+colvars:   Keyword "customColvar" not found.
+colvars:   Looking for the keyword "dihedral" and its value.
+colvars:   Keyword "dihedral" not found.
+colvars:   Looking for the keyword "dihedralPC" and its value.
+colvars:   Keyword "dihedralPC" not found.
+colvars:   Looking for the keyword "dipoleAngle" and its value.
+colvars:   Keyword "dipoleAngle" not found.
+colvars:   Looking for the keyword "dipoleMagnitude" and its value.
+colvars:   Keyword "dipoleMagnitude" not found.
+colvars:   Looking for the keyword "distance" and its value.
+colvars:   Keyword "distance" not found.
+colvars:   Looking for the keyword "distanceDir" and its value.
+colvars:   Keyword "distanceDir" not found.
+colvars:   Looking for the keyword "distanceInv" and its value.
+colvars:   Keyword "distanceInv" not found.
+colvars:   Looking for the keyword "distancePairs" and its value.
+colvars:   Keyword "distancePairs" not found.
+colvars:   Looking for the keyword "distanceVec" and its value.
+colvars:   Keyword "distanceVec" not found.
+colvars:   Looking for the keyword "distanceXY" and its value.
+colvars:   Keyword "distanceXY" not found.
+colvars:   Looking for the keyword "distanceZ" and its value.
+colvars:   Keyword "distanceZ" not found.
+colvars:   Looking for the keyword "eigenvector" and its value.
+colvars:   Keyword "eigenvector" not found.
+colvars:   Looking for the keyword "eulerPhi" and its value.
+colvars:   Keyword "eulerPhi" not found.
+colvars:   Looking for the keyword "eulerPsi" and its value.
+colvars:   Keyword "eulerPsi" not found.
+colvars:   Looking for the keyword "eulerTheta" and its value.
+colvars:   Keyword "eulerTheta" not found.
+colvars:   Looking for the keyword "groupCoord" and its value.
+colvars:   Keyword "groupCoord" not found.
+colvars:   Looking for the keyword "gspath" and its value.
+colvars:   Keyword "gspath" not found.
+colvars:   Looking for the keyword "gspathCV" and its value.
+colvars:   Keyword "gspathCV" not found.
+colvars:   Looking for the keyword "gyration" and its value.
+colvars:   Keyword "gyration" not found.
+colvars:   Looking for the keyword "gzpath" and its value.
+colvars:   Keyword "gzpath" not found.
+colvars:   Looking for the keyword "gzpathCV" and its value.
+colvars:   Keyword "gzpathCV" not found.
+colvars:   Looking for the keyword "hBond" and its value.
+colvars:   Keyword "hBond" not found.
+colvars:   Looking for the keyword "inertia" and its value.
+colvars:   Keyword "inertia" not found.
+colvars:   Looking for the keyword "inertiaZ" and its value.
+colvars:   Keyword "inertiaZ" not found.
+colvars:   Looking for the keyword "linearCombination" and its value.
+colvars:   Keyword "linearCombination" not found.
+colvars:   Looking for the keyword "mapTotal" and its value.
+colvars:   Keyword "mapTotal" not found.
+colvars:   Looking for the keyword "neuralNetwork" and its value.
+colvars:   Keyword "neuralNetwork" not found.
+colvars:   Looking for the keyword "orientation" and its value.
+colvars:   Keyword value = "
+colvars:         atoms {
+colvars:             indexGroup RMSD_atoms
+colvars:             centerToReference yes
+colvars:             rotateToReference yes
+colvars:             fittingGroup {
+colvars:                 indexGroup heavy_atoms
+colvars:             }
+colvars:             refPositionsFile heavy_atoms_refpos.xyz
+colvars:         }
+colvars:         refPositionsFile rmsd_atoms_refpos.xyz
+colvars: ".
+colvars:   Initializing a new "orientation" component, with configuration:
+colvars: 
+colvars:         atoms {
+colvars:             indexGroup RMSD_atoms
+colvars:             centerToReference yes
+colvars:             rotateToReference yes
+colvars:             fittingGroup {
+colvars:                 indexGroup heavy_atoms
+colvars:             }
+colvars:             refPositionsFile heavy_atoms_refpos.xyz
+colvars:         }
+colvars:         refPositionsFile rmsd_atoms_refpos.xyz
+colvars:   DEPS: uninitialized colvar component enabling "active"
+colvars:   DEPS: feature "active" in uninitialized colvar component enabled, ref_count = 1.
+colvars:   DEPS: uninitialized colvar component enabling "explicit_gradient"
+colvars:   explicit_gradient requires exclude scalable_calculation
+colvars:   explicit_gradient requires exclude scalable_calculation_of_centers_of_mass
+colvars:   DEPS: feature "explicit_gradient" in uninitialized colvar component enabled, ref_count = 1.
+colvars:   DEPS: uninitialized colvar component enabling "use_minimum-image_with_PBCs"
+colvars:   DEPS: feature "use_minimum-image_with_PBCs" in uninitialized colvar component enabled, ref_count = 1.
+colvars:   DEPS: disabling feature "explicit_gradient" in unnamed cvc of type "orientation"
+colvars:     Initializing cvc base object.
+colvars:     Looking for the keyword "name" and its value.
+colvars:     Keyword "name" not found.
+colvars:     # name = "" [default]
+colvars:     Looking for the keyword "componentCoeff" and its value.
+colvars:     Keyword "componentCoeff" not found.
+colvars:     # componentCoeff = 1 [default]
+colvars:     Looking for the keyword "componentExp" and its value.
+colvars:     Keyword "componentExp" not found.
+colvars:     # componentExp = 1 [default]
+colvars:     Looking for the keyword "period" and its value.
+colvars:     Keyword "period" not found.
+colvars:     # period = 0 [default]
+colvars:     Looking for the keyword "wrapAround" and its value.
+colvars:     Keyword "wrapAround" not found.
+colvars:     # wrapAround = 0 [default]
+colvars:     Looking for the keyword "debugGradients" and its value.
+colvars:     Keyword "debugGradients" not found.
+colvars:     DEPS: disabling feature "debug_gradient" in unnamed cvc of type "orientation"
+colvars:     Looking for the keyword "forceNoPBC" and its value.
+colvars:     Keyword "forceNoPBC" not found.
+colvars:     # forceNoPBC = off [default]
+colvars:     DEPS: unnamed cvc of type "orientation" enabling "use_minimum-image_with_PBCs"
+colvars:     Looking for the keyword "scalable" and its value.
+colvars:     Keyword "scalable" not found.
+colvars:     # scalable = on [default]
+colvars:     Done initializing cvc base object.
+colvars:     Looking for the keyword "atoms" and its value.
+colvars:     Keyword value = "
+colvars:             indexGroup RMSD_atoms
+colvars:             centerToReference yes
+colvars:             rotateToReference yes
+colvars:             fittingGroup {
+colvars:                 indexGroup heavy_atoms
+colvars:             }
+colvars:             refPositionsFile heavy_atoms_refpos.xyz
+colvars: ".
+colvars:       Initializing atom group "atoms".
+colvars:       Looking for the keyword "name" and its value.
+colvars:       Keyword "name" not found.
+colvars:       # name = "" [default]
+colvars:       Looking for the keyword "centerToOrigin" and its value.
+colvars:       Keyword "centerToOrigin" not found.
+colvars:       # centerToOrigin = off [default]
+colvars:       DEPS: disabling feature "center_to_origin" in atom group atoms
+colvars:       Looking for the keyword "centerReference" and its value.
+colvars:       Keyword "centerReference" not found.
+colvars:       DEPS: disabling feature "center_to_reference" in atom group atoms
+colvars:       Looking for the keyword "centerToReference" and its value.
+colvars:       Keyword value = "yes".
+colvars:       Looking for the keyword "centerToReference" and its value.
+colvars:       Keyword "centerToReference" not found.
+colvars:       # centerToReference = on
+colvars:       DEPS: atom group atoms enabling "center_to_reference"
+colvars:       DEPS: feature "center_to_reference" in atom group atoms enabled, ref_count = 1.
+colvars:       Looking for the keyword "rotateReference" and its value.
+colvars:       Keyword "rotateReference" not found.
+colvars:       DEPS: disabling feature "rotate_to_origin" in atom group atoms
+colvars:       Looking for the keyword "rotateToReference" and its value.
+colvars:       Keyword value = "yes".
+colvars:       Looking for the keyword "rotateToReference" and its value.
+colvars:       Keyword "rotateToReference" not found.
+colvars:       # rotateToReference = on
+colvars:       DEPS: atom group atoms enabling "rotate_to_origin"
+colvars:       DEPS: feature "rotate_to_origin" in atom group atoms enabled, ref_count = 1.
+colvars:       Looking for the keyword "atomsOfGroup" and its value.
+colvars:       Keyword "atomsOfGroup" not found.
+colvars:       # atomsOfGroup = "" [default]
+colvars:       Looking for the keyword "atomNumbers" and its value.
+colvars:       Keyword "atomNumbers" not found.
+colvars:       Looking for the keyword "indexGroup" and its value.
+colvars:       Keyword value = "RMSD_atoms".
+colvars:       Looking for the keyword "indexGroup" and its value.
+colvars:       Keyword "indexGroup" not found.
+colvars:       # indexGroup = "RMSD_atoms"
+colvars:       Adding atom 4 for collective variables calculation.
+colvars:       Adding atom 14 for collective variables calculation.
+colvars:       Adding atom 24 for collective variables calculation.
+colvars:       Adding atom 34 for collective variables calculation.
+colvars:       Adding atom 44 for collective variables calculation.
+colvars:       Adding atom 54 for collective variables calculation.
+colvars:       Adding atom 64 for collective variables calculation.
+colvars:       Adding atom 74 for collective variables calculation.
+colvars:       Adding atom 84 for collective variables calculation.
+colvars:       Adding atom 99 for collective variables calculation.
+colvars:       Looking for the keyword "atomNumbersRange" and its value.
+colvars:       Keyword "atomNumbersRange" not found.
+colvars:       Looking for the keyword "psfSegID" and its value.
+colvars:       Keyword "psfSegID" not found.
+colvars:       # psfSegID =  [default]
+colvars:       Looking for the keyword "atomNameResidueRange" and its value.
+colvars:       Keyword "atomNameResidueRange" not found.
+colvars:       Looking for the keyword "atomsFile" and its value.
+colvars:       Keyword "atomsFile" not found.
+colvars:       # atomsFile = "" [default]
+colvars:       Looking for the keyword "dummyAtom" and its value.
+colvars:       Keyword "dummyAtom" not found.
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       Looking for the keyword "enableForces" and its value.
+colvars:       Keyword "enableForces" not found.
+colvars:       Looking for the keyword "refPositionsGroup" and its value.
+colvars:       Keyword "refPositionsGroup" not found.
+colvars:       Looking for the keyword "fittingGroup" and its value.
+colvars:       Keyword value = "
+colvars:                 indexGroup heavy_atoms
+colvars: ".
+colvars:       Within atom group "atoms":
+colvars:       Initializing atom group "fittingGroup".
+colvars:       Looking for the keyword "name" and its value.
+colvars:       Keyword "name" not found.
+colvars:       # name = "" [default]
+colvars:       Looking for the keyword "centerToOrigin" and its value.
+colvars:       Keyword "centerToOrigin" not found.
+colvars:       # centerToOrigin = off [default]
+colvars:       DEPS: disabling feature "center_to_origin" in atom group fittingGroup
+colvars:       Looking for the keyword "centerReference" and its value.
+colvars:       Keyword "centerReference" not found.
+colvars:       DEPS: disabling feature "center_to_reference" in atom group fittingGroup
+colvars:       Looking for the keyword "centerToReference" and its value.
+colvars:       Keyword "centerToReference" not found.
+colvars:       # centerToReference = off [default]
+colvars:       DEPS: disabling feature "center_to_reference" in atom group fittingGroup
+colvars:       Looking for the keyword "rotateReference" and its value.
+colvars:       Keyword "rotateReference" not found.
+colvars:       DEPS: disabling feature "rotate_to_origin" in atom group fittingGroup
+colvars:       Looking for the keyword "rotateToReference" and its value.
+colvars:       Keyword "rotateToReference" not found.
+colvars:       # rotateToReference = off [default]
+colvars:       DEPS: disabling feature "rotate_to_origin" in atom group fittingGroup
+colvars:       Looking for the keyword "atomsOfGroup" and its value.
+colvars:       Keyword "atomsOfGroup" not found.
+colvars:       # atomsOfGroup = "" [default]
+colvars:       Looking for the keyword "atomNumbers" and its value.
+colvars:       Keyword "atomNumbers" not found.
+colvars:       Looking for the keyword "indexGroup" and its value.
+colvars:       Keyword value = "heavy_atoms".
+colvars:       Looking for the keyword "indexGroup" and its value.
+colvars:       Keyword "indexGroup" not found.
+colvars:       # indexGroup = "heavy_atoms"
+colvars:       Adding atom 1 for collective variables calculation.
+colvars:       Adding atom 6 for collective variables calculation.
+colvars:       Adding atom 10 for collective variables calculation.
+colvars:       Adding atom 11 for collective variables calculation.
+colvars:       Adding atom 12 for collective variables calculation.
+colvars:       Adding atom 16 for collective variables calculation.
+colvars:       Adding atom 20 for collective variables calculation.
+colvars:       Adding atom 21 for collective variables calculation.
+colvars:       Adding atom 22 for collective variables calculation.
+colvars:       Adding atom 26 for collective variables calculation.
+colvars:       Adding atom 30 for collective variables calculation.
+colvars:       Adding atom 31 for collective variables calculation.
+colvars:       Adding atom 32 for collective variables calculation.
+colvars:       Adding atom 36 for collective variables calculation.
+colvars:       Adding atom 40 for collective variables calculation.
+colvars:       Adding atom 41 for collective variables calculation.
+colvars:       Adding atom 42 for collective variables calculation.
+colvars:       Adding atom 46 for collective variables calculation.
+colvars:       Adding atom 50 for collective variables calculation.
+colvars:       Adding atom 51 for collective variables calculation.
+colvars:       Adding atom 52 for collective variables calculation.
+colvars:       Adding atom 56 for collective variables calculation.
+colvars:       Adding atom 60 for collective variables calculation.
+colvars:       Adding atom 61 for collective variables calculation.
+colvars:       Adding atom 62 for collective variables calculation.
+colvars:       Adding atom 66 for collective variables calculation.
+colvars:       Adding atom 70 for collective variables calculation.
+colvars:       Adding atom 71 for collective variables calculation.
+colvars:       Adding atom 72 for collective variables calculation.
+colvars:       Adding atom 76 for collective variables calculation.
+colvars:       Adding atom 80 for collective variables calculation.
+colvars:       Adding atom 81 for collective variables calculation.
+colvars:       Adding atom 82 for collective variables calculation.
+colvars:       Adding atom 86 for collective variables calculation.
+colvars:       Adding atom 90 for collective variables calculation.
+colvars:       Adding atom 91 for collective variables calculation.
+colvars:       Adding atom 92 for collective variables calculation.
+colvars:       Adding atom 93 for collective variables calculation.
+colvars:       Adding atom 94 for collective variables calculation.
+colvars:       Adding atom 97 for collective variables calculation.
+colvars:       Adding atom 101 for collective variables calculation.
+colvars:       Looking for the keyword "atomNumbersRange" and its value.
+colvars:       Keyword "atomNumbersRange" not found.
+colvars:       Looking for the keyword "psfSegID" and its value.
+colvars:       Keyword "psfSegID" not found.
+colvars:       # psfSegID =  [default]
+colvars:       Looking for the keyword "atomNameResidueRange" and its value.
+colvars:       Keyword "atomNameResidueRange" not found.
+colvars:       Looking for the keyword "atomsFile" and its value.
+colvars:       Keyword "atomsFile" not found.
+colvars:       # atomsFile = "" [default]
+colvars:       Looking for the keyword "dummyAtom" and its value.
+colvars:       Keyword "dummyAtom" not found.
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       Looking for the keyword "enableForces" and its value.
+colvars:       Keyword "enableForces" not found.
+colvars:       Looking for the keyword "enableFitGradients" and its value.
+colvars:       Keyword "enableFitGradients" not found.
+colvars:       # enableFitGradients = on [default]
+colvars:       Looking for the keyword "printAtomIDs" and its value.
+colvars:       Keyword "printAtomIDs" not found.
+colvars:       # printAtomIDs = off [default]
+colvars:       Done initializing atom group "fittingGroup".
+colvars:       Atom group "fittingGroup" defined with 51 atoms requested: total mass = 674.397, total charge = -7.64.
+colvars:       Configuration string for "fittingGroup": "
+colvars: 
+colvars:                 indexGroup heavy_atoms
+colvars: ".
+colvars:       DEPS: atom group atoms enabling "fitting_group"
+colvars:       DEPS: feature "fitting_group" in atom group atoms enabled, ref_count = 1.
+colvars:       Looking for the keyword "refPositions" and its value.
+colvars:       Keyword "refPositions" not found.
+colvars:       # refPositions =  [default]
+colvars:       Looking for the keyword "refPositionsFile" and its value.
+colvars:       Keyword value = "heavy_atoms_refpos.xyz".
+colvars:       Looking for the keyword "refPositionsFile" and its value.
+colvars:       Keyword "refPositionsFile" not found.
+colvars:       # refPositionsFile = "heavy_atoms_refpos.xyz"
+colvars:       Looking for the keyword "refPositionsCol" and its value.
+colvars:       Keyword "refPositionsCol" not found.
+colvars:       # refPositionsCol = "" [default]
+colvars:       Warning: beginning from 2019-11-26 the XYZ file reader assumes Angstrom units.
+colvars:       Warning: atom group "atoms" will be aligned to a fixed orientation given by the reference positions provided.  If the internal structure of the group changes too much (i.e. its RMSD is comparable to its radius of gyration), the optimal rotation and its gradients may become discontinuous.  If that happens, use fittingGroup (or a different definition for it if already defined) to align the coordinates.
+colvars:       Looking for the keyword "enableFitGradients" and its value.
+colvars:       Keyword "enableFitGradients" not found.
+colvars:       # enableFitGradients = on [default]
+colvars:       DEPS: atom group atoms enabling "fit_gradients"
+colvars:       fit_gradients requires self explicit_atom_gradient
+colvars:       DEPS: atom group atoms enabling "explicit_atom_gradient"
+colvars:       DEPS: feature "explicit_atom_gradient" in atom group atoms enabled, ref_count = 1.
+colvars:       DEPS: feature "fit_gradients" in atom group atoms enabled, ref_count = 1.
+colvars:       Looking for the keyword "printAtomIDs" and its value.
+colvars:       Keyword "printAtomIDs" not found.
+colvars:       # printAtomIDs = off [default]
+colvars:       Done initializing atom group "atoms".
+colvars:       Atom group "atoms" defined with 10 atoms requested: total mass = 120.11, total charge = 0.53.
+colvars:       DEPS: unnamed cvc of type "orientation" enabling "explicit_atom_groups"
+colvars:       DEPS: feature "explicit_atom_groups" in unnamed cvc of type "orientation" enabled, ref_count = 1.
+colvars:       Configuration string for "atoms": "
+colvars: 
+colvars:             indexGroup RMSD_atoms
+colvars:             centerToReference yes
+colvars:             rotateToReference yes
+colvars:             fittingGroup {
+colvars:                 indexGroup heavy_atoms
+colvars:             }
+colvars:             refPositionsFile heavy_atoms_refpos.xyz
+colvars: ".
+colvars:     Looking for the keyword "refPositions" and its value.
+colvars:     Keyword "refPositions" not found.
+colvars:     # refPositions =  [default]
+colvars:     Looking for the keyword "refPositionsFile" and its value.
+colvars:     Keyword value = "rmsd_atoms_refpos.xyz".
+colvars:     Looking for the keyword "refPositionsFile" and its value.
+colvars:     Keyword "refPositionsFile" not found.
+colvars:     # refPositionsFile = "rmsd_atoms_refpos.xyz"
+colvars:     Looking for the keyword "refPositionsCol" and its value.
+colvars:     Keyword "refPositionsCol" not found.
+colvars:     # refPositionsCol = "" [default]
+colvars:     Centering the reference coordinates on the origin by subtracting the center of geometry at ( -0.9999 , -2 , -3 ); it is assumed that each atom is the closest periodic image to the center of geometry.
+colvars:     Looking for the keyword "closestToQuaternion" and its value.
+colvars:     Keyword "closestToQuaternion" not found.
+colvars:     # closestToQuaternion = ( 1 , 0 , 0 , 0 ) [default]
+colvars:     Configuration string for "orientation": "
+colvars: 
+colvars:         atoms {
+colvars:             indexGroup RMSD_atoms
+colvars:             centerToReference yes
+colvars:             rotateToReference yes
+colvars:             fittingGroup {
+colvars:                 indexGroup heavy_atoms
+colvars:             }
+colvars:             refPositionsFile heavy_atoms_refpos.xyz
+colvars:         }
+colvars:         refPositionsFile rmsd_atoms_refpos.xyz
+colvars: ".
+colvars:   Done initializing a "orientation" component, named "orientation0001".
+colvars:   Parsed 1 components at this time.
+colvars:   Looking for the keyword "orientation" and its value.
+colvars:   Keyword "orientation" not found.
+colvars:   Looking for the keyword "orientationAngle" and its value.
+colvars:   Keyword "orientationAngle" not found.
+colvars:   Looking for the keyword "orientationProj" and its value.
+colvars:   Keyword "orientationProj" not found.
+colvars:   Looking for the keyword "polarPhi" and its value.
+colvars:   Keyword "polarPhi" not found.
+colvars:   Looking for the keyword "polarTheta" and its value.
+colvars:   Keyword "polarTheta" not found.
+colvars:   Looking for the keyword "rmsd" and its value.
+colvars:   Keyword "rmsd" not found.
+colvars:   Looking for the keyword "selfCoordNum" and its value.
+colvars:   Keyword "selfCoordNum" not found.
+colvars:   Looking for the keyword "spinAngle" and its value.
+colvars:   Keyword "spinAngle" not found.
+colvars:   Looking for the keyword "tilt" and its value.
+colvars:   Keyword "tilt" not found.
+colvars:   All components initialized.
+colvars:   Looking for the keyword "customFunction" and its value.
+colvars:   Keyword "customFunction" not found.
+colvars:   Looking for the keyword "scriptedFunction" and its value.
+colvars:   Keyword "scriptedFunction" not found.
+colvars:   This collective variable is a 4-dimensional unit quaternion with 4 individual components.
+colvars:   DEPS: disabling feature "scalar" in colvar one
+colvars:   DEPS: colvar one enabling "linear"
+colvars:   DEPS: feature "linear" in colvar one enabled, ref_count = 1.
+colvars:   DEPS: colvar one enabling "homogeneous"
+colvars:   DEPS: feature "homogeneous" in colvar one enabled, ref_count = 1.
+colvars:   DEPS: colvar one enabling "single_component"
+colvars:   DEPS: feature "single_component" in colvar one enabled, ref_count = 1.
+colvars:   Looking for the keyword "timeStepFactor" and its value.
+colvars:   Keyword "timeStepFactor" not found.
+colvars:   # timeStepFactor = 1 [default]
+colvars:   Looking for the keyword "width" and its value.
+colvars:   Keyword value = "0.5".
+colvars:   Looking for the keyword "width" and its value.
+colvars:   Keyword "width" not found.
+colvars:   # width = 0.5
+colvars:   Looking for the keyword "hardLowerBoundary" and its value.
+colvars:   Keyword "hardLowerBoundary" not found.
+colvars:   # hardLowerBoundary = off [default]
+colvars:   DEPS: disabling feature "hard_lower_boundary" in colvar one
+colvars:   Looking for the keyword "hardUpperBoundary" and its value.
+colvars:   Keyword "hardUpperBoundary" not found.
+colvars:   # hardUpperBoundary = off [default]
+colvars:   DEPS: disabling feature "hard_upper_boundary" in colvar one
+colvars:   Looking for the keyword "expandBoundaries" and its value.
+colvars:   Keyword "expandBoundaries" not found.
+colvars:   # expandBoundaries = off [default]
+colvars:   Looking for the keyword "extendedLagrangian" and its value.
+colvars:   Keyword "extendedLagrangian" not found.
+colvars:   # extendedLagrangian = off [default]
+colvars:   DEPS: disabling feature "extended_Lagrangian" in colvar one
+colvars:   Looking for the keyword "outputValue" and its value.
+colvars:   Keyword "outputValue" not found.
+colvars:   # outputValue = on [default]
+colvars:   DEPS: colvar one enabling "output_value"
+colvars:   DEPS: feature "output_value" in colvar one enabled, ref_count = 1.
+colvars:   Looking for the keyword "outputVelocity" and its value.
+colvars:   Keyword "outputVelocity" not found.
+colvars:   # outputVelocity = off [default]
+colvars:   Looking for the keyword "outputSystemForce" and its value.
+colvars:   Keyword "outputSystemForce" not found.
+colvars:   Looking for the keyword "outputTotalForce" and its value.
+colvars:   Keyword "outputTotalForce" not found.
+colvars:   # outputTotalForce = off [default]
+colvars:   DEPS: disabling feature "output_total_force" in colvar one
+colvars:   Looking for the keyword "outputAppliedForce" and its value.
+colvars:   Keyword value = "on".
+colvars:   Looking for the keyword "outputAppliedForce" and its value.
+colvars:   Keyword "outputAppliedForce" not found.
+colvars:   # outputAppliedForce = on
+colvars:   DEPS: colvar one enabling "output_applied_force"
+colvars:   DEPS: feature "output_applied_force" in colvar one enabled, ref_count = 1.
+colvars:   Looking for the keyword "subtractAppliedForce" and its value.
+colvars:   Keyword "subtractAppliedForce" not found.
+colvars:   # subtractAppliedForce = off [default]
+colvars:   DEPS: disabling feature "subtract_applied_force_from_total_force" in colvar one
+colvars:   DEPS: colvar one enabling "active"
+colvars:   active requires alt scalar
+colvars:   DEPS: colvar one testing "scalar"
+colvars:   active requires alt linear
+colvars:   DEPS: colvar one testing "linear"
+colvars:   DEPS: colvar one enabling "linear"
+colvars:   DEPS: bumping ref_count to 1
+colvars:   DEPS: feature "active" in colvar one enabled, ref_count = 1.
+colvars:   Looking for the keyword "runAve" and its value.
+colvars:   Keyword "runAve" not found.
+colvars:   # runAve = off [default]
+colvars:   Looking for the keyword "corrFunc" and its value.
+colvars:   Keyword "corrFunc" not found.
+colvars:   # corrFunc = off [default]
+colvars:   Done initializing collective variable "one".
+colvars:   Configuration string for "colvar": "
+colvars: 
+colvars:     name one
+colvars:     outputAppliedForce on
+colvars:     width 0.5
+colvars:     orientation {
+colvars:         atoms {
+colvars:             indexGroup RMSD_atoms
+colvars:             centerToReference yes
+colvars:             rotateToReference yes
+colvars:             fittingGroup {
+colvars:                 indexGroup heavy_atoms
+colvars:             }
+colvars:             refPositionsFile heavy_atoms_refpos.xyz
+colvars:         }
+colvars:         refPositionsFile rmsd_atoms_refpos.xyz
+colvars:     }
+colvars: ".
+colvars: Looking for the keyword "colvar" and its value.
+colvars: Keyword value = "
+colvars:     name main
+colvars:     cartesian {
+colvars:         atoms {
+colvars:             indexGroup RMSD_atoms
+colvars:         }
+colvars:     }
+colvars: ".
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new collective variable.
+colvars:   Looking for the keyword "name" and its value.
+colvars:   Keyword value = "main".
+colvars:   Looking for the keyword "name" and its value.
+colvars:   Keyword "name" not found.
+colvars:   # name = "main"
+colvars:   Looking for the keyword "alchFLambda" and its value.
+colvars:   Keyword "alchFLambda" not found.
+colvars:   Looking for the keyword "alchLambda" and its value.
+colvars:   Keyword "alchLambda" not found.
+colvars:   Looking for the keyword "alpha" and its value.
+colvars:   Keyword "alpha" not found.
+colvars:   Looking for the keyword "angle" and its value.
+colvars:   Keyword "angle" not found.
+colvars:   Looking for the keyword "aspath" and its value.
+colvars:   Keyword "aspath" not found.
+colvars:   Looking for the keyword "aspathCV" and its value.
+colvars:   Keyword "aspathCV" not found.
+colvars:   Looking for the keyword "azpath" and its value.
+colvars:   Keyword "azpath" not found.
+colvars:   Looking for the keyword "azpathCV" and its value.
+colvars:   Keyword "azpathCV" not found.
+colvars:   Looking for the keyword "cartesian" and its value.
+colvars:   Keyword value = "
+colvars:         atoms {
+colvars:             indexGroup RMSD_atoms
+colvars:         }
+colvars: ".
+colvars:   Initializing a new "cartesian" component, with configuration:
+colvars: 
+colvars:         atoms {
+colvars:             indexGroup RMSD_atoms
+colvars:         }
+colvars:   DEPS: uninitialized colvar component enabling "active"
+colvars:   DEPS: feature "active" in uninitialized colvar component enabled, ref_count = 1.
+colvars:   DEPS: uninitialized colvar component enabling "explicit_gradient"
+colvars:   explicit_gradient requires exclude scalable_calculation
+colvars:   explicit_gradient requires exclude scalable_calculation_of_centers_of_mass
+colvars:   DEPS: feature "explicit_gradient" in uninitialized colvar component enabled, ref_count = 1.
+colvars:   DEPS: uninitialized colvar component enabling "use_minimum-image_with_PBCs"
+colvars:   DEPS: feature "use_minimum-image_with_PBCs" in uninitialized colvar component enabled, ref_count = 1.
+colvars:   DEPS: disabling feature "explicit_gradient" in unnamed cvc of type "cartesian"
+colvars:     Initializing cvc base object.
+colvars:     Looking for the keyword "name" and its value.
+colvars:     Keyword "name" not found.
+colvars:     # name = "" [default]
+colvars:     Looking for the keyword "componentCoeff" and its value.
+colvars:     Keyword "componentCoeff" not found.
+colvars:     # componentCoeff = 1 [default]
+colvars:     Looking for the keyword "componentExp" and its value.
+colvars:     Keyword "componentExp" not found.
+colvars:     # componentExp = 1 [default]
+colvars:     Looking for the keyword "period" and its value.
+colvars:     Keyword "period" not found.
+colvars:     # period = 0 [default]
+colvars:     Looking for the keyword "wrapAround" and its value.
+colvars:     Keyword "wrapAround" not found.
+colvars:     # wrapAround = 0 [default]
+colvars:     Looking for the keyword "debugGradients" and its value.
+colvars:     Keyword "debugGradients" not found.
+colvars:     DEPS: disabling feature "debug_gradient" in unnamed cvc of type "cartesian"
+colvars:     Looking for the keyword "forceNoPBC" and its value.
+colvars:     Keyword "forceNoPBC" not found.
+colvars:     # forceNoPBC = off [default]
+colvars:     DEPS: unnamed cvc of type "cartesian" enabling "use_minimum-image_with_PBCs"
+colvars:     Looking for the keyword "scalable" and its value.
+colvars:     Keyword "scalable" not found.
+colvars:     # scalable = on [default]
+colvars:     Done initializing cvc base object.
+colvars:     Looking for the keyword "atoms" and its value.
+colvars:     Keyword value = "
+colvars:             indexGroup RMSD_atoms
+colvars: ".
+colvars:       Initializing atom group "atoms".
+colvars:       Looking for the keyword "name" and its value.
+colvars:       Keyword "name" not found.
+colvars:       # name = "" [default]
+colvars:       Looking for the keyword "centerToOrigin" and its value.
+colvars:       Keyword "centerToOrigin" not found.
+colvars:       # centerToOrigin = off [default]
+colvars:       DEPS: disabling feature "center_to_origin" in atom group atoms
+colvars:       Looking for the keyword "centerReference" and its value.
+colvars:       Keyword "centerReference" not found.
+colvars:       DEPS: disabling feature "center_to_reference" in atom group atoms
+colvars:       Looking for the keyword "centerToReference" and its value.
+colvars:       Keyword "centerToReference" not found.
+colvars:       # centerToReference = off [default]
+colvars:       DEPS: disabling feature "center_to_reference" in atom group atoms
+colvars:       Looking for the keyword "rotateReference" and its value.
+colvars:       Keyword "rotateReference" not found.
+colvars:       DEPS: disabling feature "rotate_to_origin" in atom group atoms
+colvars:       Looking for the keyword "rotateToReference" and its value.
+colvars:       Keyword "rotateToReference" not found.
+colvars:       # rotateToReference = off [default]
+colvars:       DEPS: disabling feature "rotate_to_origin" in atom group atoms
+colvars:       Looking for the keyword "atomsOfGroup" and its value.
+colvars:       Keyword "atomsOfGroup" not found.
+colvars:       # atomsOfGroup = "" [default]
+colvars:       Looking for the keyword "atomNumbers" and its value.
+colvars:       Keyword "atomNumbers" not found.
+colvars:       Looking for the keyword "indexGroup" and its value.
+colvars:       Keyword value = "RMSD_atoms".
+colvars:       Looking for the keyword "indexGroup" and its value.
+colvars:       Keyword "indexGroup" not found.
+colvars:       # indexGroup = "RMSD_atoms"
+colvars:       Looking for the keyword "atomNumbersRange" and its value.
+colvars:       Keyword "atomNumbersRange" not found.
+colvars:       Looking for the keyword "psfSegID" and its value.
+colvars:       Keyword "psfSegID" not found.
+colvars:       # psfSegID =  [default]
+colvars:       Looking for the keyword "atomNameResidueRange" and its value.
+colvars:       Keyword "atomNameResidueRange" not found.
+colvars:       Looking for the keyword "atomsFile" and its value.
+colvars:       Keyword "atomsFile" not found.
+colvars:       # atomsFile = "" [default]
+colvars:       Looking for the keyword "dummyAtom" and its value.
+colvars:       Keyword "dummyAtom" not found.
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       Looking for the keyword "enableForces" and its value.
+colvars:       Keyword "enableForces" not found.
+colvars:       Looking for the keyword "enableFitGradients" and its value.
+colvars:       Keyword "enableFitGradients" not found.
+colvars:       # enableFitGradients = on [default]
+colvars:       Looking for the keyword "printAtomIDs" and its value.
+colvars:       Keyword "printAtomIDs" not found.
+colvars:       # printAtomIDs = off [default]
+colvars:       Done initializing atom group "atoms".
+colvars:       Atom group "atoms" defined with 10 atoms requested: total mass = 120.11, total charge = 0.53.
+colvars:       DEPS: unnamed cvc of type "cartesian" enabling "explicit_atom_groups"
+colvars:       DEPS: feature "explicit_atom_groups" in unnamed cvc of type "cartesian" enabled, ref_count = 1.
+colvars:       Configuration string for "atoms": "
+colvars: 
+colvars:             indexGroup RMSD_atoms
+colvars: ".
+colvars:     Looking for the keyword "useX" and its value.
+colvars:     Keyword "useX" not found.
+colvars:     # useX = on [default]
+colvars:     Looking for the keyword "useY" and its value.
+colvars:     Keyword "useY" not found.
+colvars:     # useY = on [default]
+colvars:     Looking for the keyword "useZ" and its value.
+colvars:     Keyword "useZ" not found.
+colvars:     # useZ = on [default]
+colvars:     Configuration string for "cartesian": "
+colvars: 
+colvars:         atoms {
+colvars:             indexGroup RMSD_atoms
+colvars:         }
+colvars: ".
+colvars:   Done initializing a "cartesian" component, named "cartesian0001".
+colvars:   Parsed 1 components at this time.
+colvars:   Looking for the keyword "cartesian" and its value.
+colvars:   Keyword "cartesian" not found.
+colvars:   Looking for the keyword "coordNum" and its value.
+colvars:   Keyword "coordNum" not found.
+colvars:   Looking for the keyword "customColvar" and its value.
+colvars:   Keyword "customColvar" not found.
+colvars:   Looking for the keyword "dihedral" and its value.
+colvars:   Keyword "dihedral" not found.
+colvars:   Looking for the keyword "dihedralPC" and its value.
+colvars:   Keyword "dihedralPC" not found.
+colvars:   Looking for the keyword "dipoleAngle" and its value.
+colvars:   Keyword "dipoleAngle" not found.
+colvars:   Looking for the keyword "dipoleMagnitude" and its value.
+colvars:   Keyword "dipoleMagnitude" not found.
+colvars:   Looking for the keyword "distance" and its value.
+colvars:   Keyword "distance" not found.
+colvars:   Looking for the keyword "distanceDir" and its value.
+colvars:   Keyword "distanceDir" not found.
+colvars:   Looking for the keyword "distanceInv" and its value.
+colvars:   Keyword "distanceInv" not found.
+colvars:   Looking for the keyword "distancePairs" and its value.
+colvars:   Keyword "distancePairs" not found.
+colvars:   Looking for the keyword "distanceVec" and its value.
+colvars:   Keyword "distanceVec" not found.
+colvars:   Looking for the keyword "distanceXY" and its value.
+colvars:   Keyword "distanceXY" not found.
+colvars:   Looking for the keyword "distanceZ" and its value.
+colvars:   Keyword "distanceZ" not found.
+colvars:   Looking for the keyword "eigenvector" and its value.
+colvars:   Keyword "eigenvector" not found.
+colvars:   Looking for the keyword "eulerPhi" and its value.
+colvars:   Keyword "eulerPhi" not found.
+colvars:   Looking for the keyword "eulerPsi" and its value.
+colvars:   Keyword "eulerPsi" not found.
+colvars:   Looking for the keyword "eulerTheta" and its value.
+colvars:   Keyword "eulerTheta" not found.
+colvars:   Looking for the keyword "groupCoord" and its value.
+colvars:   Keyword "groupCoord" not found.
+colvars:   Looking for the keyword "gspath" and its value.
+colvars:   Keyword "gspath" not found.
+colvars:   Looking for the keyword "gspathCV" and its value.
+colvars:   Keyword "gspathCV" not found.
+colvars:   Looking for the keyword "gyration" and its value.
+colvars:   Keyword "gyration" not found.
+colvars:   Looking for the keyword "gzpath" and its value.
+colvars:   Keyword "gzpath" not found.
+colvars:   Looking for the keyword "gzpathCV" and its value.
+colvars:   Keyword "gzpathCV" not found.
+colvars:   Looking for the keyword "hBond" and its value.
+colvars:   Keyword "hBond" not found.
+colvars:   Looking for the keyword "inertia" and its value.
+colvars:   Keyword "inertia" not found.
+colvars:   Looking for the keyword "inertiaZ" and its value.
+colvars:   Keyword "inertiaZ" not found.
+colvars:   Looking for the keyword "linearCombination" and its value.
+colvars:   Keyword "linearCombination" not found.
+colvars:   Looking for the keyword "mapTotal" and its value.
+colvars:   Keyword "mapTotal" not found.
+colvars:   Looking for the keyword "neuralNetwork" and its value.
+colvars:   Keyword "neuralNetwork" not found.
+colvars:   Looking for the keyword "orientation" and its value.
+colvars:   Keyword "orientation" not found.
+colvars:   Looking for the keyword "orientationAngle" and its value.
+colvars:   Keyword "orientationAngle" not found.
+colvars:   Looking for the keyword "orientationProj" and its value.
+colvars:   Keyword "orientationProj" not found.
+colvars:   Looking for the keyword "polarPhi" and its value.
+colvars:   Keyword "polarPhi" not found.
+colvars:   Looking for the keyword "polarTheta" and its value.
+colvars:   Keyword "polarTheta" not found.
+colvars:   Looking for the keyword "rmsd" and its value.
+colvars:   Keyword "rmsd" not found.
+colvars:   Looking for the keyword "selfCoordNum" and its value.
+colvars:   Keyword "selfCoordNum" not found.
+colvars:   Looking for the keyword "spinAngle" and its value.
+colvars:   Keyword "spinAngle" not found.
+colvars:   Looking for the keyword "tilt" and its value.
+colvars:   Keyword "tilt" not found.
+colvars:   All components initialized.
+colvars:   Looking for the keyword "customFunction" and its value.
+colvars:   Keyword "customFunction" not found.
+colvars:   Looking for the keyword "scriptedFunction" and its value.
+colvars:   Keyword "scriptedFunction" not found.
+colvars:   This collective variable is a n-dimensional vector with 30 individual components.
+colvars:   DEPS: disabling feature "scalar" in colvar main
+colvars:   DEPS: colvar main enabling "linear"
+colvars:   DEPS: feature "linear" in colvar main enabled, ref_count = 1.
+colvars:   DEPS: colvar main enabling "homogeneous"
+colvars:   DEPS: feature "homogeneous" in colvar main enabled, ref_count = 1.
+colvars:   DEPS: colvar main enabling "single_component"
+colvars:   DEPS: feature "single_component" in colvar main enabled, ref_count = 1.
+colvars:   Looking for the keyword "timeStepFactor" and its value.
+colvars:   Keyword "timeStepFactor" not found.
+colvars:   # timeStepFactor = 1 [default]
+colvars:   Looking for the keyword "width" and its value.
+colvars:   Keyword "width" not found.
+colvars:   # width = 1 [default]
+colvars:   Looking for the keyword "hardLowerBoundary" and its value.
+colvars:   Keyword "hardLowerBoundary" not found.
+colvars:   # hardLowerBoundary = off [default]
+colvars:   DEPS: disabling feature "hard_lower_boundary" in colvar main
+colvars:   Looking for the keyword "hardUpperBoundary" and its value.
+colvars:   Keyword "hardUpperBoundary" not found.
+colvars:   # hardUpperBoundary = off [default]
+colvars:   DEPS: disabling feature "hard_upper_boundary" in colvar main
+colvars:   Looking for the keyword "expandBoundaries" and its value.
+colvars:   Keyword "expandBoundaries" not found.
+colvars:   # expandBoundaries = off [default]
+colvars:   Looking for the keyword "extendedLagrangian" and its value.
+colvars:   Keyword "extendedLagrangian" not found.
+colvars:   # extendedLagrangian = off [default]
+colvars:   DEPS: disabling feature "extended_Lagrangian" in colvar main
+colvars:   Looking for the keyword "outputValue" and its value.
+colvars:   Keyword "outputValue" not found.
+colvars:   # outputValue = on [default]
+colvars:   DEPS: colvar main enabling "output_value"
+colvars:   DEPS: feature "output_value" in colvar main enabled, ref_count = 1.
+colvars:   Looking for the keyword "outputVelocity" and its value.
+colvars:   Keyword "outputVelocity" not found.
+colvars:   # outputVelocity = off [default]
+colvars:   Looking for the keyword "outputSystemForce" and its value.
+colvars:   Keyword "outputSystemForce" not found.
+colvars:   Looking for the keyword "outputTotalForce" and its value.
+colvars:   Keyword "outputTotalForce" not found.
+colvars:   # outputTotalForce = off [default]
+colvars:   DEPS: disabling feature "output_total_force" in colvar main
+colvars:   Looking for the keyword "outputAppliedForce" and its value.
+colvars:   Keyword "outputAppliedForce" not found.
+colvars:   # outputAppliedForce = off [default]
+colvars:   DEPS: disabling feature "output_applied_force" in colvar main
+colvars:   Looking for the keyword "subtractAppliedForce" and its value.
+colvars:   Keyword "subtractAppliedForce" not found.
+colvars:   # subtractAppliedForce = off [default]
+colvars:   DEPS: disabling feature "subtract_applied_force_from_total_force" in colvar main
+colvars:   DEPS: colvar main enabling "active"
+colvars:   active requires alt scalar
+colvars:   DEPS: colvar main testing "scalar"
+colvars:   active requires alt linear
+colvars:   DEPS: colvar main testing "linear"
+colvars:   DEPS: colvar main enabling "linear"
+colvars:   DEPS: bumping ref_count to 1
+colvars:   DEPS: feature "active" in colvar main enabled, ref_count = 1.
+colvars:   Looking for the keyword "runAve" and its value.
+colvars:   Keyword "runAve" not found.
+colvars:   # runAve = off [default]
+colvars:   Looking for the keyword "corrFunc" and its value.
+colvars:   Keyword "corrFunc" not found.
+colvars:   # corrFunc = off [default]
+colvars:   Done initializing collective variable "main".
+colvars:   Configuration string for "colvar": "
+colvars: 
+colvars:     name main
+colvars:     cartesian {
+colvars:         atoms {
+colvars:             indexGroup RMSD_atoms
+colvars:         }
+colvars:     }
+colvars: ".
+colvars: Looking for the keyword "colvar" and its value.
+colvars: Keyword value = "
+colvars:     name fitting
+colvars:     cartesian {
+colvars:         atoms {
+colvars:             indexGroup heavy_atoms
+colvars:         }
+colvars:     }
+colvars: ".
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new collective variable.
+colvars:   Looking for the keyword "name" and its value.
+colvars:   Keyword value = "fitting".
+colvars:   Looking for the keyword "name" and its value.
+colvars:   Keyword "name" not found.
+colvars:   # name = "fitting"
+colvars:   Looking for the keyword "alchFLambda" and its value.
+colvars:   Keyword "alchFLambda" not found.
+colvars:   Looking for the keyword "alchLambda" and its value.
+colvars:   Keyword "alchLambda" not found.
+colvars:   Looking for the keyword "alpha" and its value.
+colvars:   Keyword "alpha" not found.
+colvars:   Looking for the keyword "angle" and its value.
+colvars:   Keyword "angle" not found.
+colvars:   Looking for the keyword "aspath" and its value.
+colvars:   Keyword "aspath" not found.
+colvars:   Looking for the keyword "aspathCV" and its value.
+colvars:   Keyword "aspathCV" not found.
+colvars:   Looking for the keyword "azpath" and its value.
+colvars:   Keyword "azpath" not found.
+colvars:   Looking for the keyword "azpathCV" and its value.
+colvars:   Keyword "azpathCV" not found.
+colvars:   Looking for the keyword "cartesian" and its value.
+colvars:   Keyword value = "
+colvars:         atoms {
+colvars:             indexGroup heavy_atoms
+colvars:         }
+colvars: ".
+colvars:   Initializing a new "cartesian" component, with configuration:
+colvars: 
+colvars:         atoms {
+colvars:             indexGroup heavy_atoms
+colvars:         }
+colvars:   DEPS: uninitialized colvar component enabling "active"
+colvars:   DEPS: feature "active" in uninitialized colvar component enabled, ref_count = 1.
+colvars:   DEPS: uninitialized colvar component enabling "explicit_gradient"
+colvars:   explicit_gradient requires exclude scalable_calculation
+colvars:   explicit_gradient requires exclude scalable_calculation_of_centers_of_mass
+colvars:   DEPS: feature "explicit_gradient" in uninitialized colvar component enabled, ref_count = 1.
+colvars:   DEPS: uninitialized colvar component enabling "use_minimum-image_with_PBCs"
+colvars:   DEPS: feature "use_minimum-image_with_PBCs" in uninitialized colvar component enabled, ref_count = 1.
+colvars:   DEPS: disabling feature "explicit_gradient" in unnamed cvc of type "cartesian"
+colvars:     Initializing cvc base object.
+colvars:     Looking for the keyword "name" and its value.
+colvars:     Keyword "name" not found.
+colvars:     # name = "" [default]
+colvars:     Looking for the keyword "componentCoeff" and its value.
+colvars:     Keyword "componentCoeff" not found.
+colvars:     # componentCoeff = 1 [default]
+colvars:     Looking for the keyword "componentExp" and its value.
+colvars:     Keyword "componentExp" not found.
+colvars:     # componentExp = 1 [default]
+colvars:     Looking for the keyword "period" and its value.
+colvars:     Keyword "period" not found.
+colvars:     # period = 0 [default]
+colvars:     Looking for the keyword "wrapAround" and its value.
+colvars:     Keyword "wrapAround" not found.
+colvars:     # wrapAround = 0 [default]
+colvars:     Looking for the keyword "debugGradients" and its value.
+colvars:     Keyword "debugGradients" not found.
+colvars:     DEPS: disabling feature "debug_gradient" in unnamed cvc of type "cartesian"
+colvars:     Looking for the keyword "forceNoPBC" and its value.
+colvars:     Keyword "forceNoPBC" not found.
+colvars:     # forceNoPBC = off [default]
+colvars:     DEPS: unnamed cvc of type "cartesian" enabling "use_minimum-image_with_PBCs"
+colvars:     Looking for the keyword "scalable" and its value.
+colvars:     Keyword "scalable" not found.
+colvars:     # scalable = on [default]
+colvars:     Done initializing cvc base object.
+colvars:     Looking for the keyword "atoms" and its value.
+colvars:     Keyword value = "
+colvars:             indexGroup heavy_atoms
+colvars: ".
+colvars:       Initializing atom group "atoms".
+colvars:       Looking for the keyword "name" and its value.
+colvars:       Keyword "name" not found.
+colvars:       # name = "" [default]
+colvars:       Looking for the keyword "centerToOrigin" and its value.
+colvars:       Keyword "centerToOrigin" not found.
+colvars:       # centerToOrigin = off [default]
+colvars:       DEPS: disabling feature "center_to_origin" in atom group atoms
+colvars:       Looking for the keyword "centerReference" and its value.
+colvars:       Keyword "centerReference" not found.
+colvars:       DEPS: disabling feature "center_to_reference" in atom group atoms
+colvars:       Looking for the keyword "centerToReference" and its value.
+colvars:       Keyword "centerToReference" not found.
+colvars:       # centerToReference = off [default]
+colvars:       DEPS: disabling feature "center_to_reference" in atom group atoms
+colvars:       Looking for the keyword "rotateReference" and its value.
+colvars:       Keyword "rotateReference" not found.
+colvars:       DEPS: disabling feature "rotate_to_origin" in atom group atoms
+colvars:       Looking for the keyword "rotateToReference" and its value.
+colvars:       Keyword "rotateToReference" not found.
+colvars:       # rotateToReference = off [default]
+colvars:       DEPS: disabling feature "rotate_to_origin" in atom group atoms
+colvars:       Looking for the keyword "atomsOfGroup" and its value.
+colvars:       Keyword "atomsOfGroup" not found.
+colvars:       # atomsOfGroup = "" [default]
+colvars:       Looking for the keyword "atomNumbers" and its value.
+colvars:       Keyword "atomNumbers" not found.
+colvars:       Looking for the keyword "indexGroup" and its value.
+colvars:       Keyword value = "heavy_atoms".
+colvars:       Looking for the keyword "indexGroup" and its value.
+colvars:       Keyword "indexGroup" not found.
+colvars:       # indexGroup = "heavy_atoms"
+colvars:       Looking for the keyword "atomNumbersRange" and its value.
+colvars:       Keyword "atomNumbersRange" not found.
+colvars:       Looking for the keyword "psfSegID" and its value.
+colvars:       Keyword "psfSegID" not found.
+colvars:       # psfSegID =  [default]
+colvars:       Looking for the keyword "atomNameResidueRange" and its value.
+colvars:       Keyword "atomNameResidueRange" not found.
+colvars:       Looking for the keyword "atomsFile" and its value.
+colvars:       Keyword "atomsFile" not found.
+colvars:       # atomsFile = "" [default]
+colvars:       Looking for the keyword "dummyAtom" and its value.
+colvars:       Keyword "dummyAtom" not found.
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       Looking for the keyword "enableForces" and its value.
+colvars:       Keyword "enableForces" not found.
+colvars:       Looking for the keyword "enableFitGradients" and its value.
+colvars:       Keyword "enableFitGradients" not found.
+colvars:       # enableFitGradients = on [default]
+colvars:       Looking for the keyword "printAtomIDs" and its value.
+colvars:       Keyword "printAtomIDs" not found.
+colvars:       # printAtomIDs = off [default]
+colvars:       Done initializing atom group "atoms".
+colvars:       Atom group "atoms" defined with 51 atoms requested: total mass = 674.397, total charge = -7.64.
+colvars:       DEPS: unnamed cvc of type "cartesian" enabling "explicit_atom_groups"
+colvars:       DEPS: feature "explicit_atom_groups" in unnamed cvc of type "cartesian" enabled, ref_count = 1.
+colvars:       Configuration string for "atoms": "
+colvars: 
+colvars:             indexGroup heavy_atoms
+colvars: ".
+colvars:     Looking for the keyword "useX" and its value.
+colvars:     Keyword "useX" not found.
+colvars:     # useX = on [default]
+colvars:     Looking for the keyword "useY" and its value.
+colvars:     Keyword "useY" not found.
+colvars:     # useY = on [default]
+colvars:     Looking for the keyword "useZ" and its value.
+colvars:     Keyword "useZ" not found.
+colvars:     # useZ = on [default]
+colvars:     Configuration string for "cartesian": "
+colvars: 
+colvars:         atoms {
+colvars:             indexGroup heavy_atoms
+colvars:         }
+colvars: ".
+colvars:   Done initializing a "cartesian" component, named "cartesian0001".
+colvars:   Parsed 1 components at this time.
+colvars:   Looking for the keyword "cartesian" and its value.
+colvars:   Keyword "cartesian" not found.
+colvars:   Looking for the keyword "coordNum" and its value.
+colvars:   Keyword "coordNum" not found.
+colvars:   Looking for the keyword "customColvar" and its value.
+colvars:   Keyword "customColvar" not found.
+colvars:   Looking for the keyword "dihedral" and its value.
+colvars:   Keyword "dihedral" not found.
+colvars:   Looking for the keyword "dihedralPC" and its value.
+colvars:   Keyword "dihedralPC" not found.
+colvars:   Looking for the keyword "dipoleAngle" and its value.
+colvars:   Keyword "dipoleAngle" not found.
+colvars:   Looking for the keyword "dipoleMagnitude" and its value.
+colvars:   Keyword "dipoleMagnitude" not found.
+colvars:   Looking for the keyword "distance" and its value.
+colvars:   Keyword "distance" not found.
+colvars:   Looking for the keyword "distanceDir" and its value.
+colvars:   Keyword "distanceDir" not found.
+colvars:   Looking for the keyword "distanceInv" and its value.
+colvars:   Keyword "distanceInv" not found.
+colvars:   Looking for the keyword "distancePairs" and its value.
+colvars:   Keyword "distancePairs" not found.
+colvars:   Looking for the keyword "distanceVec" and its value.
+colvars:   Keyword "distanceVec" not found.
+colvars:   Looking for the keyword "distanceXY" and its value.
+colvars:   Keyword "distanceXY" not found.
+colvars:   Looking for the keyword "distanceZ" and its value.
+colvars:   Keyword "distanceZ" not found.
+colvars:   Looking for the keyword "eigenvector" and its value.
+colvars:   Keyword "eigenvector" not found.
+colvars:   Looking for the keyword "eulerPhi" and its value.
+colvars:   Keyword "eulerPhi" not found.
+colvars:   Looking for the keyword "eulerPsi" and its value.
+colvars:   Keyword "eulerPsi" not found.
+colvars:   Looking for the keyword "eulerTheta" and its value.
+colvars:   Keyword "eulerTheta" not found.
+colvars:   Looking for the keyword "groupCoord" and its value.
+colvars:   Keyword "groupCoord" not found.
+colvars:   Looking for the keyword "gspath" and its value.
+colvars:   Keyword "gspath" not found.
+colvars:   Looking for the keyword "gspathCV" and its value.
+colvars:   Keyword "gspathCV" not found.
+colvars:   Looking for the keyword "gyration" and its value.
+colvars:   Keyword "gyration" not found.
+colvars:   Looking for the keyword "gzpath" and its value.
+colvars:   Keyword "gzpath" not found.
+colvars:   Looking for the keyword "gzpathCV" and its value.
+colvars:   Keyword "gzpathCV" not found.
+colvars:   Looking for the keyword "hBond" and its value.
+colvars:   Keyword "hBond" not found.
+colvars:   Looking for the keyword "inertia" and its value.
+colvars:   Keyword "inertia" not found.
+colvars:   Looking for the keyword "inertiaZ" and its value.
+colvars:   Keyword "inertiaZ" not found.
+colvars:   Looking for the keyword "linearCombination" and its value.
+colvars:   Keyword "linearCombination" not found.
+colvars:   Looking for the keyword "mapTotal" and its value.
+colvars:   Keyword "mapTotal" not found.
+colvars:   Looking for the keyword "neuralNetwork" and its value.
+colvars:   Keyword "neuralNetwork" not found.
+colvars:   Looking for the keyword "orientation" and its value.
+colvars:   Keyword "orientation" not found.
+colvars:   Looking for the keyword "orientationAngle" and its value.
+colvars:   Keyword "orientationAngle" not found.
+colvars:   Looking for the keyword "orientationProj" and its value.
+colvars:   Keyword "orientationProj" not found.
+colvars:   Looking for the keyword "polarPhi" and its value.
+colvars:   Keyword "polarPhi" not found.
+colvars:   Looking for the keyword "polarTheta" and its value.
+colvars:   Keyword "polarTheta" not found.
+colvars:   Looking for the keyword "rmsd" and its value.
+colvars:   Keyword "rmsd" not found.
+colvars:   Looking for the keyword "selfCoordNum" and its value.
+colvars:   Keyword "selfCoordNum" not found.
+colvars:   Looking for the keyword "spinAngle" and its value.
+colvars:   Keyword "spinAngle" not found.
+colvars:   Looking for the keyword "tilt" and its value.
+colvars:   Keyword "tilt" not found.
+colvars:   All components initialized.
+colvars:   Looking for the keyword "customFunction" and its value.
+colvars:   Keyword "customFunction" not found.
+colvars:   Looking for the keyword "scriptedFunction" and its value.
+colvars:   Keyword "scriptedFunction" not found.
+colvars:   This collective variable is a n-dimensional vector with 153 individual components.
+colvars:   DEPS: disabling feature "scalar" in colvar fitting
+colvars:   DEPS: colvar fitting enabling "linear"
+colvars:   DEPS: feature "linear" in colvar fitting enabled, ref_count = 1.
+colvars:   DEPS: colvar fitting enabling "homogeneous"
+colvars:   DEPS: feature "homogeneous" in colvar fitting enabled, ref_count = 1.
+colvars:   DEPS: colvar fitting enabling "single_component"
+colvars:   DEPS: feature "single_component" in colvar fitting enabled, ref_count = 1.
+colvars:   Looking for the keyword "timeStepFactor" and its value.
+colvars:   Keyword "timeStepFactor" not found.
+colvars:   # timeStepFactor = 1 [default]
+colvars:   Looking for the keyword "width" and its value.
+colvars:   Keyword "width" not found.
+colvars:   # width = 1 [default]
+colvars:   Looking for the keyword "hardLowerBoundary" and its value.
+colvars:   Keyword "hardLowerBoundary" not found.
+colvars:   # hardLowerBoundary = off [default]
+colvars:   DEPS: disabling feature "hard_lower_boundary" in colvar fitting
+colvars:   Looking for the keyword "hardUpperBoundary" and its value.
+colvars:   Keyword "hardUpperBoundary" not found.
+colvars:   # hardUpperBoundary = off [default]
+colvars:   DEPS: disabling feature "hard_upper_boundary" in colvar fitting
+colvars:   Looking for the keyword "expandBoundaries" and its value.
+colvars:   Keyword "expandBoundaries" not found.
+colvars:   # expandBoundaries = off [default]
+colvars:   Looking for the keyword "extendedLagrangian" and its value.
+colvars:   Keyword "extendedLagrangian" not found.
+colvars:   # extendedLagrangian = off [default]
+colvars:   DEPS: disabling feature "extended_Lagrangian" in colvar fitting
+colvars:   Looking for the keyword "outputValue" and its value.
+colvars:   Keyword "outputValue" not found.
+colvars:   # outputValue = on [default]
+colvars:   DEPS: colvar fitting enabling "output_value"
+colvars:   DEPS: feature "output_value" in colvar fitting enabled, ref_count = 1.
+colvars:   Looking for the keyword "outputVelocity" and its value.
+colvars:   Keyword "outputVelocity" not found.
+colvars:   # outputVelocity = off [default]
+colvars:   Looking for the keyword "outputSystemForce" and its value.
+colvars:   Keyword "outputSystemForce" not found.
+colvars:   Looking for the keyword "outputTotalForce" and its value.
+colvars:   Keyword "outputTotalForce" not found.
+colvars:   # outputTotalForce = off [default]
+colvars:   DEPS: disabling feature "output_total_force" in colvar fitting
+colvars:   Looking for the keyword "outputAppliedForce" and its value.
+colvars:   Keyword "outputAppliedForce" not found.
+colvars:   # outputAppliedForce = off [default]
+colvars:   DEPS: disabling feature "output_applied_force" in colvar fitting
+colvars:   Looking for the keyword "subtractAppliedForce" and its value.
+colvars:   Keyword "subtractAppliedForce" not found.
+colvars:   # subtractAppliedForce = off [default]
+colvars:   DEPS: disabling feature "subtract_applied_force_from_total_force" in colvar fitting
+colvars:   DEPS: colvar fitting enabling "active"
+colvars:   active requires alt scalar
+colvars:   DEPS: colvar fitting testing "scalar"
+colvars:   active requires alt linear
+colvars:   DEPS: colvar fitting testing "linear"
+colvars:   DEPS: colvar fitting enabling "linear"
+colvars:   DEPS: bumping ref_count to 1
+colvars:   DEPS: feature "active" in colvar fitting enabled, ref_count = 1.
+colvars:   Looking for the keyword "runAve" and its value.
+colvars:   Keyword "runAve" not found.
+colvars:   # runAve = off [default]
+colvars:   Looking for the keyword "corrFunc" and its value.
+colvars:   Keyword "corrFunc" not found.
+colvars:   # corrFunc = off [default]
+colvars:   Done initializing collective variable "fitting".
+colvars:   Configuration string for "colvar": "
+colvars: 
+colvars:     name fitting
+colvars:     cartesian {
+colvars:         atoms {
+colvars:             indexGroup heavy_atoms
+colvars:         }
+colvars:     }
+colvars: ".
+colvars: Looking for the keyword "colvar" and its value.
+colvars: Keyword "colvar" not found.
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables initialized, 3 in total.
+colvars: Initializing the collective variables biases.
+colvars: Looking for the keyword "abf" and its value.
+colvars: Keyword "abf" not found.
+colvars: Looking for the keyword "abmd" and its value.
+colvars: Keyword "abmd" not found.
+colvars: Looking for the keyword "ALB" and its value.
+colvars: Keyword "ALB" not found.
+colvars: Looking for the keyword "harmonic" and its value.
+colvars: Keyword value = "
+colvars:     colvars        one
+colvars:     centers        (0.9, 0.5, 0.5, 0.5)
+colvars:     forceConstant  10.0
+colvars: ".
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new "harmonic" instance.
+colvars:   Looking for the keyword "name" and its value.
+colvars:   Keyword "name" not found.
+colvars:   # name = "harmonic1" [default]
+colvars:   Looking for the keyword "colvars" and its value.
+colvars:   Keyword value = "one".
+colvars:   Looking for the keyword "colvars" and its value.
+colvars:   Keyword "colvars" not found.
+colvars:   # colvars = { one }
+colvars:   Applying this bias to collective variable "one".
+colvars:   Looking for the keyword "stepZeroData" and its value.
+colvars:   Keyword "stepZeroData" not found.
+colvars:   # stepZeroData = off [default]
+colvars:   DEPS: disabling feature "step_zero_data" in bias harmonic1
+colvars:   Looking for the keyword "outputEnergy" and its value.
+colvars:   Keyword "outputEnergy" not found.
+colvars:   # outputEnergy = off [default]
+colvars:   Looking for the keyword "outputFreq" and its value.
+colvars:   Keyword "outputFreq" not found.
+colvars:   # outputFreq = 10 [default]
+colvars:   Looking for the keyword "bypassExtendedLagrangian" and its value.
+colvars:   Keyword "bypassExtendedLagrangian" not found.
+colvars:   DEPS: disabling feature "bypass_extended_Lagrangian_coordinates" in bias harmonic1
+colvars:   Looking for the keyword "timeStepFactor" and its value.
+colvars:   Keyword "timeStepFactor" not found.
+colvars:   # timeStepFactor = 1 [default]
+colvars:   Looking for the keyword "scaledBiasingForce" and its value.
+colvars:   Keyword "scaledBiasingForce" not found.
+colvars:   DEPS: disabling feature "scale_biasing_force" in bias harmonic1
+colvars:   DEPS: bias harmonic1 enabling "active"
+colvars:     DEPS: colvar one testing "active"
+colvars:     DEPS: re-enabling children's active
+colvars:     DEPS: colvar one enabling "active"
+colvars:     DEPS: bumping ref_count to 1
+colvars:   DEPS: feature "active" in bias harmonic1 enabled, ref_count = 1.
+colvars:   Features of "bias harmonic1" (refcount)
+colvars:   - ON active
+colvars:   -    awake
+colvars:   -    step_zero_data
+colvars:   -    apply_force
+colvars:   -    bypass_extended_Lagrangian_coordinates
+colvars:   -    obtain_total_force
+colvars:   -    output_accumulated_work
+colvars:   -    history_dependent
+colvars:   -    time_dependent
+colvars:   -    require_scalar_variables
+colvars:   -    calculate_a_PMF
+colvars:   -    calculate_TI_samples
+colvars:   -    write_TI_samples_
+colvars:   -    write_TI_PMF
+colvars:   -    scale_biasing_force
+colvars:   -    Bias on extended-Lagrangian variables
+colvars:     * child 1
+colvars:     Features of "colvar one" (refcount)
+colvars:     - ON active (1) 
+colvars:     -    awake
+colvars:     -    gradient
+colvars:     -    collect_gradient
+colvars:     -    collect_atom_ids
+colvars:     -    velocity_from_finite_differences
+colvars:     -    total_force
+colvars:     -    total_force_calculation
+colvars:     -    subtract_applied_force_from_total_force
+colvars:     -    Jacobian_derivative
+colvars:     -    hide_Jacobian_force
+colvars:     -    extended_Lagrangian
+colvars:     -    external
+colvars:     -    Langevin_dynamics
+colvars:     -    output_energy
+colvars:     - ON output_value
+colvars:     -    output_velocity
+colvars:     - ON output_applied_force
+colvars:     -    output_total_force
+colvars:     -    lower_boundary
+colvars:     -    upper_boundary
+colvars:     -    hard_lower_boundary
+colvars:     -    hard_upper_boundary
+colvars:     -    reflecting_lower_boundary
+colvars:     -    reflecting_upper_boundary
+colvars:     -    grid
+colvars:     -    running_average
+colvars:     -    correlation_function
+colvars:     -    scripted
+colvars:     -    custom_function
+colvars:     -    periodic
+colvars:     - ON single_component
+colvars:     -    scalar
+colvars:     - ON linear (1) 
+colvars:     - ON homogeneous
+colvars:     -    multiple_timestep
+colvars:       * child 1
+colvars:       Features of "cvc "orientation0001" of type "orientation"" (refcount)
+colvars:       - ON active
+colvars:       -    scalar
+colvars:       -    periodic
+colvars:       -    defined_width
+colvars:       -    defined_lower_boundary
+colvars:       -    defined_upper_boundary
+colvars:       - ON explicit_atom_groups
+colvars:       -    gradient
+colvars:       -    explicit_gradient
+colvars:       -    inverse_gradient
+colvars:       -    Jacobian_derivative
+colvars:       -    total_force_from_one_group
+colvars:       -    debug_gradient
+colvars:       - ON use_minimum-image_with_PBCs
+colvars:       -    function_of_centers_of_mass
+colvars:       -    scalable_calculation
+colvars:       -    scalable_calculation_of_centers_of_mass
+colvars:       -    collect_atom_ids
+colvars:         * child 1
+colvars:         Features of "atom group atoms" (refcount)
+colvars:         -    active
+colvars:         - ON center_to_reference
+colvars:         -    center_to_origin
+colvars:         - ON rotate_to_origin
+colvars:         - ON fitting_group
+colvars:         - ON explicit_atom_gradient (1) 
+colvars:         - ON fit_gradients
+colvars:         -    atomic_forces
+colvars:         -    scalable_group
+colvars:         -    scalable_group_center_of_mass
+colvars:         -    collect_atom_ids
+colvars:   DEPS: bias harmonic1 enabling "apply_force"
+colvars:     DEPS: colvar one enabling "gradient"
+colvars:       DEPS: cvc "orientation0001" of type "orientation" enabling "gradient"
+colvars:       DEPS: feature "gradient" in cvc "orientation0001" of type "orientation" enabled, ref_count = 1.
+colvars:     DEPS: feature "gradient" in colvar one enabled, ref_count = 1.
+colvars:   DEPS: feature "apply_force" in bias harmonic1 enabled, ref_count = 1.
+colvars:   Looking for the keyword "writeTISamples" and its value.
+colvars:   Keyword "writeTISamples" not found.
+colvars:   # writeTISamples = off [default]
+colvars:   DEPS: disabling feature "write_TI_samples_" in bias harmonic1
+colvars:   Looking for the keyword "writeTIPMF" and its value.
+colvars:   Keyword "writeTIPMF" not found.
+colvars:   # writeTIPMF = off [default]
+colvars:   DEPS: disabling feature "write_TI_PMF" in bias harmonic1
+colvars:   Initializing a new restraint bias.
+colvars:   Looking for the keyword "centers" and its value.
+colvars:   Keyword value = "(0.9, 0.5, 0.5, 0.5)".
+colvars:   Looking for the keyword "centers" and its value.
+colvars:   Keyword "centers" not found.
+colvars:   # centers = { ( 0.720577 , 0.40032 , 0.40032 , 0.40032 ) }
+colvars:   colvarbias_restraint: parsing initial centers, i = 0.
+colvars:   colvarbias_restraint: parsing target centers.
+colvars:   Looking for the keyword "targetCenters" and its value.
+colvars:   Keyword "targetCenters" not found.
+colvars:   # targetCenters = { ( 0.720577 , 0.40032 , 0.40032 , 0.40032 ) } [default]
+colvars:   Looking for the keyword "outputCenters" and its value.
+colvars:   Keyword "outputCenters" not found.
+colvars:   # outputCenters = off [default]
+colvars:   Looking for the keyword "forceConstant" and its value.
+colvars:   Keyword value = "10.0".
+colvars:   Looking for the keyword "forceConstant" and its value.
+colvars:   Keyword "forceConstant" not found.
+colvars:   # forceConstant = 10
+colvars:   Looking for the keyword "decoupling" and its value.
+colvars:   Keyword "decoupling" not found.
+colvars:   # decoupling = off [default]
+colvars:   Looking for the keyword "targetForceConstant" and its value.
+colvars:   Keyword "targetForceConstant" not found.
+colvars:   # targetForceConstant = -1 [default]
+colvars:   The force constant for colvar "one" will be rescaled to 40 according to the specified width (0.5).
+colvars:   Configuration string for "harmonic": "
+colvars: 
+colvars:     colvars        one
+colvars:     centers        (0.9, 0.5, 0.5, 0.5)
+colvars:     forceConstant  10.0
+colvars: ".
+colvars: Looking for the keyword "harmonic" and its value.
+colvars: Keyword "harmonic" not found.
+colvars: Looking for the keyword "harmonicWalls" and its value.
+colvars: Keyword "harmonicWalls" not found.
+colvars: Looking for the keyword "histogram" and its value.
+colvars: Keyword "histogram" not found.
+colvars: Looking for the keyword "histogramRestraint" and its value.
+colvars: Keyword "histogramRestraint" not found.
+colvars: Looking for the keyword "linear" and its value.
+colvars: Keyword "linear" not found.
+colvars: Looking for the keyword "metadynamics" and its value.
+colvars: Keyword "metadynamics" not found.
+colvars: Looking for the keyword "reweightaMD" and its value.
+colvars: Keyword "reweightaMD" not found.
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables biases initialized, 1 in total.
+colvars: Configuration string for "colvarmodule": "
+colvars: colvarsTrajFrequency 1
+colvars: colvarsRestartFrequency 10
+colvars: indexFile index.ndx
+colvars: colvar {
+colvars:     name one
+colvars:     outputAppliedForce on
+colvars:     width 0.5
+colvars:     orientation {
+colvars:         atoms {
+colvars:             indexGroup RMSD_atoms
+colvars:             centerToReference yes
+colvars:             rotateToReference yes
+colvars:             fittingGroup {
+colvars:                 indexGroup heavy_atoms
+colvars:             }
+colvars:             refPositionsFile heavy_atoms_refpos.xyz
+colvars:         }
+colvars:         refPositionsFile rmsd_atoms_refpos.xyz
+colvars:     }
+colvars: }
+colvars: colvar {
+colvars:     name main
+colvars:     cartesian {
+colvars:         atoms {
+colvars:             indexGroup RMSD_atoms
+colvars:         }
+colvars:     }
+colvars: }
+colvars: colvar {
+colvars:     name fitting
+colvars:     cartesian {
+colvars:         atoms {
+colvars:             indexGroup heavy_atoms
+colvars:         }
+colvars:     }
+colvars: }
+colvars: harmonic {
+colvars:     colvars        one
+colvars:     centers        (0.9, 0.5, 0.5, 0.5)
+colvars:     forceConstant  10.0
+colvars: }
+colvars: ".
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module (re)initialized.
+colvars: ----------------------------------------------------------------------
+colvars: Updating NAMD interface:
+colvars: updating atomic data (51 atoms).
+colvars: updating group data (0 scalable groups, 0 atoms in total).
+colvars: updating grid object data (0 grid objects in total).
+colvars: 
+colvars: SUMMARY OF COLVARS FEATURES USED SO FAR AND THEIR CITATIONS:
+colvars: 
+colvars: - Colvars module:
+colvars: - Colvars-NAMD interface:
+colvars: - Harmonic colvar bias implementation:
+colvars: - Moving frame of reference:
+colvars: - Optimal rotation via flexible fitting:
+colvars: - cartesian colvar component:
+colvars: - orientation colvar component:
+colvars:   Fiorin2013 https://doi.org/10.1080/00268976.2013.813594
+colvars: 
+colvars: - NAMD engine:
+colvars:   Phillips2020 https://doi.org/10.1063/5.0014475
+colvars: 
+colvars: updating target temperature (T = 0 K).
+colvars: Called script run with 3 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "load"
+colvars: load
+colvars: Using simple-cast script::obj_to_str(): result = "test.colvars.state"
+colvars: test.colvars.state
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "load"
+colvars: Executing script function "cv_load"
+colvars: Using simple-cast script::obj_to_str(): result = "test.colvars.state"
+colvars: ----------------------------------------------------------------------
+colvars: Loading state from text file "test.colvars.state".
+colvars: Looking for the keyword "step" and its value.
+colvars: Keyword value = "20".
+colvars: Looking for the keyword "step" and its value.
+colvars: Keyword "step" not found.
+colvars: Looking for the keyword "version" and its value.
+colvars: Keyword value = "2024-09-17".
+colvars: Looking for the keyword "version" and its value.
+colvars: Keyword "version" not found.
+colvars: Looking for the keyword "units" and its value.
+colvars: Keyword "units" not found.
+colvars:   Looking for the keyword "name" and its value.
+colvars:   Keyword value = "one".
+colvars:   Looking for the keyword "name" and its value.
+colvars:   Keyword "name" not found.
+colvars:   Looking for the keyword "x" and its value.
+colvars:   Keyword value = "(      0.99975884202595 ,      0.01402736950034 ,     0.011979408737928 ,    -0.011915723314925 )".
+colvars:   Looking for the keyword "x" and its value.
+colvars:   Keyword "x" not found.
+colvars:   Restarting collective variable "one" from value: ( 0.999759 , 0.0140274 , 0.0119794 , -0.0119157 )
+colvars:   Looking for the keyword "name" and its value.
+colvars:   Keyword value = "main".
+colvars:   Looking for the keyword "name" and its value.
+colvars:   Keyword "name" not found.
+colvars:   Ignoring state of colvar "main": this colvar is named "one".
+colvars:   Looking for the keyword "name" and its value.
+colvars:   Keyword value = "main".
+colvars:   Looking for the keyword "name" and its value.
+colvars:   Keyword "name" not found.
+colvars:   Looking for the keyword "x" and its value.
+colvars:   Keyword value = "(       6.9569728535207 ,     -0.54956229684946 ,     -0.57167287570071 ,       6.1541939183655 ,     -0.16607233271972 ,       3.1895367417087 ,       5.2383242861525 ,       3.5784225843899 ,       2.9198390382089 ,       2.6611861090265 ,       3.0066728573286 ,     -0.10434567805803 ,       1.1684857904105 ,      0.11655674742988 ,       1.6969763020422 ,      0.84340288185055 ,       1.9785983971823 ,         5.02538632117 ,      -1.5178594862197 ,       4.5391286011173 ,       3.4451817190799 ,      -3.7732437350442 ,       1.8037507663113 ,       2.0001350505188 ,      -3.7004147832166 ,     0.046226964335401 ,       5.4359065979691 ,      -4.8073676016966 ,       3.2063943768391 ,       7.2444311964794 )".
+colvars:   Looking for the keyword "x" and its value.
+colvars:   Keyword "x" not found.
+colvars:   Restarting collective variable "main" from value: ( 6.95697 , -0.549562 , -0.571673 , 6.15419 , -0.166072 , 3.18954 , 5.23832 , 3.57842 , 2.91984 , 2.66119 , 3.00667 , -0.104346 , 1.16849 , 0.116557 , 1.69698 , 0.843403 , 1.9786 , 5.02539 , -1.51786 , 4.53913 , 3.44518 , -3.77324 , 1.80375 , 2.00014 , -3.70041 , 0.046227 , 5.43591 , -4.80737 , 3.20639 , 7.24443 )
+colvars:   Looking for the keyword "name" and its value.
+colvars:   Keyword value = "fitting".
+colvars:   Looking for the keyword "name" and its value.
+colvars:   Keyword "name" not found.
+colvars:   Ignoring state of colvar "fitting": this colvar is named "one".
+colvars:   Looking for the keyword "name" and its value.
+colvars:   Keyword value = "fitting".
+colvars:   Looking for the keyword "name" and its value.
+colvars:   Keyword "name" not found.
+colvars:   Ignoring state of colvar "fitting": this colvar is named "main".
+colvars:   Looking for the keyword "name" and its value.
+colvars:   Keyword value = "fitting".
+colvars:   Looking for the keyword "name" and its value.
+colvars:   Keyword "name" not found.
+colvars:   Looking for the keyword "x" and its value.
+colvars:   Keyword value = "(       8.3109067593225 ,     0.041832105536949 ,     -0.74720152184922 ,       6.9569728535207 ,     -0.54956229684946 ,     -0.57167287570071 ,       7.0501314089404 ,      -2.0502351229669 ,     -0.93466980629676 ,       6.1724025468072 ,     -0.37440006998022 ,      0.72796068970041 ,       4.9728901219597 ,     -0.15984013302521 ,      0.72686147800692 ,       6.8514301642465 ,     -0.26741105895838 ,       1.9083377792785 ,       6.1541939183655 ,     -0.16607233271972 ,       3.1895367417087 ,        7.073607414672 ,     -0.35378704127878 ,       4.3070951913435 ,       5.2970773270167 ,       1.0930675777403 ,       3.3427298943302 ,       4.1334323731907 ,       1.0232724624507 ,       3.6807757981069 ,       5.8363306008465 ,       2.2505141275817 ,       2.9898069553745 ,       5.2383242861525 ,       3.5784225843899 ,       2.9198390382089 ,       6.3225154324575 ,       4.5006943210992 ,       2.3634882582325 ,       3.8815799727105 ,       3.7065612462023 ,       2.0430944440883 ,       2.7919894870931 ,       4.1606818038692 ,       2.4867320360913 ,       3.9379247666863 ,       3.2391551773311 ,      0.73009137441107 ,       2.6611861090265 ,       3.0066728573286 ,     -0.10434567805803 ,       3.0516504481894 ,       2.7043614871659 ,      -1.5156733303712 ,       1.5970874871384 ,       2.1829728692071 ,      0.44555677054977 ,      0.37858437885899 ,       2.5807264635357 ,      0.51019557090508 ,         2.04711677578 ,       1.0703813637383 ,        1.069206754706 ,       1.1684857904105 ,      0.11655674742988 ,       1.6969763020422 ,       2.0425329047304 ,      -1.1035104960071 ,       2.0103674846849 ,      0.56194901870408 ,      0.61185187522511 ,       2.9428132426689 ,     -0.60197676959252 ,      0.34978459930961 ,       3.1621649077962 ,       1.3163590181237 ,       1.3458687673819 ,       3.7752112850979 ,      0.84340288185055 ,       1.9785983971823 ,         5.02538632117 ,       2.0804193492853 ,       2.6881595598658 ,       5.6815929959461 ,     -0.33660676483589 ,       2.9148298650463 ,       4.9681489667417 ,      -1.1362865907604 ,        3.063001046068 ,       5.8880007578731 ,     -0.51135551219128 ,        3.535300553984 ,       3.8464371088115 ,      -1.5178594862197 ,       4.5391286011173 ,       3.4451817190799 ,     -0.69985197514866 ,       5.4140943569769 ,       2.4638642323208 ,      -2.7601618038614 ,       3.8895607334677 ,        2.895793363421 ,      -3.8173497124104 ,       4.5101036996167 ,       2.8152773748772 ,      -2.6253924219612 ,       2.6733261276654 ,       2.4022619953018 ,      -3.7732437350442 ,       1.8037507663113 ,       2.0001350505188 ,      -3.3895014416165 ,       0.8866696376631 ,      0.87567133268272 ,       -4.322724391988 ,       1.0702172791569 ,       3.2141303643402 ,      -5.5001342374076 ,      0.81893213505031 ,       3.3310166100638 ,      -3.3688860558692 ,      0.69174478744455 ,       4.2057900990597 ,      -3.7004147832166 ,     0.046226964335401 ,       5.4359065979691 ,      -2.3895289778026 ,     -0.31661424092553 ,       6.1717119733279 ,      -4.4607970213475 ,      0.98729806770613 ,       6.4413742570766 ,      -5.3579745601884 ,        0.599067686148 ,       7.2198955321113 ,      -6.2369282614895 ,       3.6061273507614 ,       6.7353796872239 ,      -6.9588258659327 ,       4.2988412219219 ,       7.4769553986534 ,      -6.7403993718841 ,       3.1830257218785 ,       5.5094675051539 ,      -4.1276723189508 ,       2.2467034673003 ,       6.4110909930055 ,      -4.8073676016966 ,       3.2063943768391 ,       7.2444311964794 ,      -4.0937877414092 ,       4.5760013650879 ,       7.2838298499369 )".
+colvars:   Looking for the keyword "x" and its value.
+colvars:   Keyword "x" not found.
+colvars:   Restarting collective variable "fitting" from value: ( 8.31091 , 0.0418321 , -0.747202 , 6.95697 , -0.549562 , -0.571673 , 7.05013 , -2.05024 , -0.93467 , 6.1724 , -0.3744 , 0.727961 , 4.97289 , -0.15984 , 0.726861 , 6.85143 , -0.267411 , 1.90834 , 6.15419 , -0.166072 , 3.18954 , 7.07361 , -0.353787 , 4.3071 , 5.29708 , 1.09307 , 3.34273 , 4.13343 , 1.02327 , 3.68078 , 5.83633 , 2.25051 , 2.98981 , 5.23832 , 3.57842 , 2.91984 , 6.32252 , 4.50069 , 2.36349 , 3.88158 , 3.70656 , 2.04309 , 2.79199 , 4.16068 , 2.48673 , 3.93792 , 3.23916 , 0.730091 , 2.66119 , 3.00667 , -0.104346 , 3.05165 , 2.70436 , -1.51567 , 1.59709 , 2.18297 , 0.445557 , 0.378584 , 2.58073 , 0.510196 , 2.04712 , 1.07038 , 1.06921 , 1.16849 , 0.116557 , 1.69698 , 2.04253 , -1.10351 , 2.01037 , 0.561949 , 0.611852 , 2.94281 , -0.601977 , 0.349785 , 3.16216 , 1.31636 , 1.34587 , 3.77521 , 0.843403 , 1.9786 , 5.02539 , 2.08042 , 2.68816 , 5.68159 , -0.336607 , 2.91483 , 4.96815 , -1.13629 , 3.063 , 5.888 , -0.511356 , 3.5353 , 3.84644 , -1.51786 , 4.53913 , 3.44518 , -0.699852 , 5.41409 , 2.46386 , -2.76016 , 3.88956 , 2.89579 , -3.81735 , 4.5101 , 2.81528 , -2.62539 , 2.67333 , 2.40226 , -3.77324 , 1.80375 , 2.00014 , -3.3895 , 0.88667 , 0.875671 , -4.32272 , 1.07022 , 3.21413 , -5.50013 , 0.818932 , 3.33102 , -3.36889 , 0.691745 , 4.20579 , -3.70041 , 0.046227 , 5.43591 , -2.38953 , -0.316614 , 6.17171 , -4.4608 , 0.987298 , 6.44137 , -5.35797 , 0.599068 , 7.2199 , -6.23693 , 3.60613 , 6.73538 , -6.95883 , 4.29884 , 7.47696 , -6.7404 , 3.18303 , 5.50947 , -4.12767 , 2.2467 , 6.41109 , -4.80737 , 3.20639 , 7.24443 , -4.09379 , 4.576 , 7.28383 )
+colvars:   Looking for the keyword "name" and its value.
+colvars:   Keyword value = "harmonic1".
+colvars:   Looking for the keyword "name" and its value.
+colvars:   Keyword "name" not found.
+colvars:   Looking for the keyword "step" and its value.
+colvars:   Keyword value = "20".
+colvars:   Looking for the keyword "step" and its value.
+colvars:   Keyword "step" not found.
+colvars:   Looking for the keyword "step" and its value.
+colvars:   Keyword value = "20".
+colvars:   Looking for the keyword "step" and its value.
+colvars:   Keyword "step" not found.
+colvars:   Looking for the keyword "step" and its value.
+colvars:   Keyword value = "20".
+colvars:   Looking for the keyword "step" and its value.
+colvars:   Keyword "step" not found.
+colvars:   Restarted harmonic bias "harmonic1" with step number 20.
+colvars: ----------------------------------------------------------------------
+colvars: Updating NAMD interface:
+colvars: updating atomic data (51 atoms).
+colvars: updating group data (0 scalable groups, 0 atoms in total).
+colvars: updating grid object data (0 grid objects in total).
+colvars: updating target temperature (T = 0 K).
+colvars: Current simulation parameters: initial step = 20, integration timestep = 1
+colvars: Updating atomic parameters (masses, charges, etc).
+colvars: Re-initialized atom group for variable "one":0/0. 10 atoms: total mass = 120.11, total charge = 0.53.
+colvars: Re-initialized atom group for variable "main":0/0. 10 atoms: total mass = 120.11, total charge = 0.53.
+colvars: Re-initialized atom group for variable "fitting":0/0. 51 atoms: total mass = 674.397, total charge = -7.64.
+colvars: The restart output state file will be "test.restart.tmp.colvars.state".
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 20
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 20, atoms_ids[size = 51] = { 3, 13, 23, 33, 43, 53, 63, 73, 83, 98, 0, 5, 9, 10, 11, 15, 19, 20, 21, 25, 29, 30, 31, 35, 39, 40, 41, 45, 49, 50, 51, 55, 59, 60, 61, 65, 69, 70, 71, 75, 79, 80, 81, 85, 89, 90, 91, 92, 93, 96, 100 }
+colvars: Step 20, atoms_refcount[size = 51] = { 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2 }
+colvars: Step 20, atoms_masses[size = 51] = { 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011 }
+colvars: Step 20, atoms_charges[size = 51] = { -0.1, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, -0.62, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, -0.27 }
+colvars: Step 20, atoms_positions[size = 51] = { (  6.95697285352072e+00 , -5.49562296849458e-01 , -5.71672875700706e-01 ), (  6.15419391836547e+00 , -1.66072332719724e-01 ,  3.18953674170869e+00 ), (  5.23832428615246e+00 ,  3.57842258438988e+00 ,  2.91983903820893e+00 ), (  2.66118610902653e+00 ,  3.00667285732861e+00 , -1.04345678058027e-01 ), (  1.16848579041049e+00 ,  1.16556747429878e-01 ,  1.69697630204218e+00 ), (  8.43402881850553e-01 ,  1.97859839718229e+00 ,  5.02538632116996e+00 ), ( -1.51785948621973e+00 ,  4.53912860111727e+00 ,  3.44518171907994e+00 ), ( -3.77324373504424e+00 ,  1.80375076631133e+00 ,  2.00013505051883e+00 ), ( -3.70041478321665e+00 ,  4.62269643354005e-02 ,  5.43590659796911e+00 ), ( -4.80736760169664e+00 ,  3.20639437683912e+00 ,  7.24443119647944e+00 ), (  8.31090675932249e+00 ,  4.18321055369488e-02 , -7.47201521849219e-01 ), (  7.05013140894045e+00 , -2.05023512296687e+00 , -9.34669806296762e-01 ), (  6.17240254680718e+00 , -3.74400069980217e-01 ,  7.27960689700406e-01 ), (  4.97289012195966e+00 , -1.59840133025210e-01 ,  7.26861478006921e-01 ), (  6.85143016424651e+00 , -2.67411058958381e-01 ,  1.90833777927846e+00 ), (  7.07360741467198e+00 , -3.53787041278778e-01 ,  4.30709519134346e+00 ), (  5.29707732701665e+00 ,  1.09306757774027e+00 ,  3.34272989433020e+00 ), (  4.13343237319073e+00 ,  1.02327246245068e+00 ,  3.68077579810689e+00 ), (  5.83633060084645e+00 ,  2.25051412758168e+00 ,  2.98980695537450e+00 ), (  6.32251543245755e+00 ,  4.50069432109923e+00 ,  2.36348825823247e+00 ), (  3.88157997271048e+00 ,  3.70656124620231e+00 ,  2.04309444408829e+00 ), (  2.79198948709314e+00 ,  4.16068180386918e+00 ,  2.48673203609126e+00 ), (  3.93792476668629e+00 ,  3.23915517733109e+00 ,  7.30091374411066e-01 ), (  3.05165044818937e+00 ,  2.70436148716590e+00 , -1.51567333037120e+00 ), (  1.59708748713844e+00 ,  2.18297286920705e+00 ,  4.45556770549766e-01 ), (  3.78584378858993e-01 ,  2.58072646353568e+00 ,  5.10195570905079e-01 ), (  2.04711677577995e+00 ,  1.07038136373826e+00 ,  1.06920675470600e+00 ), (  2.04253290473041e+00 , -1.10351049600709e+00 ,  2.01036748468488e+00 ), (  5.61949018704076e-01 ,  6.11851875225114e-01 ,  2.94281324266892e+00 ), ( -6.01976769592518e-01 ,  3.49784599309613e-01 ,  3.16216490779620e+00 ), (  1.31635901812368e+00 ,  1.34586876738189e+00 ,  3.77521128509793e+00 ), (  2.08041934928527e+00 ,  2.68815955986576e+00 ,  5.68159299594615e+00 ), ( -3.36606764835887e-01 ,  2.91482986504629e+00 ,  4.96814896674175e+00 ), ( -1.13628659076044e+00 ,  3.06300104606802e+00 ,  5.88800075787313e+00 ), ( -5.11355512191276e-01 ,  3.53530055398401e+00 ,  3.84643710881153e+00 ), ( -6.99851975148663e-01 ,  5.41409435697686e+00 ,  2.46386423232082e+00 ), ( -2.76016180386143e+00 ,  3.88956073346774e+00 ,  2.89579336342103e+00 ), ( -3.81734971241040e+00 ,  4.51010369961674e+00 ,  2.81527737487722e+00 ), ( -2.62539242196120e+00 ,  2.67332612766542e+00 ,  2.40226199530184e+00 ), ( -3.38950144161652e+00 ,  8.86669637663103e-01 ,  8.75671332682718e-01 ), ( -4.32272439198799e+00 ,  1.07021727915687e+00 ,  3.21413036434023e+00 ), ( -5.50013423740763e+00 ,  8.18932135050308e-01 ,  3.33101661006383e+00 ), ( -3.36888605586921e+00 ,  6.91744787444546e-01 ,  4.20579009905972e+00 ), ( -2.38952897780255e+00 , -3.16614240925530e-01 ,  6.17171197332790e+00 ), ( -4.46079702134748e+00 ,  9.87298067706133e-01 ,  6.44137425707663e+00 ), ( -5.35797456018837e+00 ,  5.99067686148005e-01 ,  7.21989553211130e+00 ), ( -6.23692826148947e+00 ,  3.60612735076136e+00 ,  6.73537968722392e+00 ), ( -6.95882586593268e+00 ,  4.29884122192187e+00 ,  7.47695539865336e+00 ), ( -6.74039937188414e+00 ,  3.18302572187854e+00 ,  5.50946750515387e+00 ), ( -4.12767231895083e+00 ,  2.24670346730028e+00 ,  6.41109099300551e+00 ), ( -4.09378774140924e+00 ,  4.57600136508791e+00 ,  7.28382984993688e+00 ) }
+colvars: Step 20, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 20, atom_groups_ids[size = 0] = 
+colvars: Step 20, atom_groups_refcount[size = 0] = 
+colvars: Step 20, atom_groups_masses[size = 0] = 
+colvars: Step 20, atom_groups_charges[size = 0] = 
+colvars: Step 20, atom_groups_coms[size = 0] = 
+colvars: Step 20, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 20, volmaps_ids[size = 0] = 
+colvars: Step 20, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 20
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   [3/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = main, cvc = 0
+colvars:   [2/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = fitting, cvc = 0
+colvars:   Calculating colvar "fitting", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:     Colvar component no. 1 within colvar "one" has value (  9.99758842025952e-01 ,  1.40273695003402e-02 ,  1.19794087379276e-02 , -1.19157233149254e-02 ).
+colvars:   Calculating gradients of colvar "one".
+colvars:     Calculating fit gradients.
+colvars:   Calculating colvar "main", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Colvar component no. 1 within colvar "main" has value (  6.95697285352072e+00 , -5.49562296849458e-01 , -5.71672875700706e-01 ,  6.15419391836547e+00 , -1.66072332719724e-01 ,  3.18953674170869e+00 ,  5.23832428615246e+00 ,  3.57842258438988e+00 ,  2.91983903820893e+00 ,  2.66118610902653e+00 ,  3.00667285732861e+00 , -1.04345678058027e-01 ,  1.16848579041049e+00 ,  1.16556747429878e-01 ,  1.69697630204218e+00 ,  8.43402881850553e-01 ,  1.97859839718229e+00 ,  5.02538632116996e+00 , -1.51785948621973e+00 ,  4.53912860111727e+00 ,  3.44518171907994e+00 , -3.77324373504424e+00 ,  1.80375076631133e+00 ,  2.00013505051883e+00 , -3.70041478321665e+00 ,  4.62269643354005e-02 ,  5.43590659796911e+00 , -4.80736760169664e+00 ,  3.20639437683912e+00 ,  7.24443119647944e+00 ).
+colvars:     ( 0 , 0 , 0 )
+colvars:   Calculating gradients of colvar "main".
+colvars:     Done calculating gradients of colvar "main".
+colvars:     Colvar component no. 1 within colvar "fitting" has value (  8.31090675932249e+00 ,  4.18321055369488e-02 , -7.47201521849219e-01 ,  6.95697285352072e+00 , -5.49562296849458e-01 , -5.71672875700706e-01 ,  7.05013140894045e+00 , -2.05023512296687e+00 , -9.34669806296762e-01 ,  6.17240254680718e+00 , -3.74400069980217e-01 ,  7.27960689700406e-01 ,  4.97289012195966e+00 , -1.59840133025210e-01 ,  7.26861478006921e-01 ,  6.85143016424651e+00 , -2.67411058958381e-01 ,  1.90833777927846e+00 ,  6.15419391836547e+00 , -1.66072332719724e-01 ,  3.18953674170869e+00 ,  7.07360741467198e+00 , -3.53787041278778e-01 ,  4.30709519134346e+00 ,  5.29707732701665e+00 ,  1.09306757774027e+00 ,  3.34272989433020e+00 ,  4.13343237319073e+00 ,  1.02327246245068e+00 ,  3.68077579810689e+00 ,  5.83633060084645e+00 ,  2.25051412758168e+00 ,  2.98980695537450e+00 ,  5.23832428615246e+00 ,  3.57842258438988e+00 ,  2.91983903820893e+00 ,  6.32251543245755e+00 ,  4.50069432109923e+00 ,  2.36348825823247e+00 ,  3.88157997271048e+00 ,  3.70656124620231e+00 ,  2.04309444408829e+00 ,  2.79198948709314e+00 ,  4.16068180386918e+00 ,  2.48673203609126e+00 ,  3.93792476668629e+00 ,  3.23915517733109e+00 ,  7.30091374411066e-01 ,  2.66118610902653e+00 ,  3.00667285732861e+00 , -1.04345678058027e-01 ,  3.05165044818937e+00 ,  2.70436148716590e+00 , -1.51567333037120e+00 ,  1.59708748713844e+00 ,  2.18297286920705e+00 ,  4.45556770549766e-01 ,  3.78584378858993e-01 ,  2.58072646353568e+00 ,  5.10195570905079e-01 ,  2.04711677577995e+00 ,  1.07038136373826e+00 ,  1.06920675470600e+00 ,  1.16848579041049e+00 ,  1.16556747429878e-01 ,  1.69697630204218e+00 ,  2.04253290473041e+00 , -1.10351049600709e+00 ,  2.01036748468488e+00 ,  5.61949018704076e-01 ,  6.11851875225114e-01 ,  2.94281324266892e+00 , -6.01976769592518e-01 ,  3.49784599309613e-01 ,  3.16216490779620e+00 ,  1.31635901812368e+00 ,  1.34586876738189e+00 ,  3.77521128509793e+00 ,  8.43402881850553e-01 ,  1.97859839718229e+00 ,  5.02538632116996e+00 ,  2.08041934928527e+00 ,  2.68815955986576e+00 ,  5.68159299594615e+00 , -3.36606764835887e-01 ,  2.91482986504629e+00 ,  4.96814896674175e+00 , -1.13628659076044e+00 ,  3.06300104606802e+00 ,  5.88800075787313e+00 , -5.11355512191276e-01 ,  3.53530055398401e+00 ,  3.84643710881153e+00 , -1.51785948621973e+00 ,  4.53912860111727e+00 ,  3.44518171907994e+00 , -6.99851975148663e-01 ,  5.41409435697686e+00 ,  2.46386423232082e+00 , -2.76016180386143e+00 ,  3.88956073346774e+00 ,  2.89579336342103e+00 , -3.81734971241040e+00 ,  4.51010369961674e+00 ,  2.81527737487722e+00 , -2.62539242196120e+00 ,  2.67332612766542e+00 ,  2.40226199530184e+00 , -3.77324373504424e+00 ,  1.80375076631133e+00 ,  2.00013505051883e+00 , -3.38950144161652e+00 ,  8.86669637663103e-01 ,  8.75671332682718e-01 , -4.32272439198799e+00 ,  1.07021727915687e+00 ,  3.21413036434023e+00 , -5.50013423740763e+00 ,  8.18932135050308e-01 ,  3.33101661006383e+00 , -3.36888605586921e+00 ,  6.91744787444546e-01 ,  4.20579009905972e+00 , -3.70041478321665e+00 ,  4.62269643354005e-02 ,  5.43590659796911e+00 , -2.38952897780255e+00 , -3.16614240925530e-01 ,  6.17171197332790e+00 , -4.46079702134748e+00 ,  9.87298067706133e-01 ,  6.44137425707663e+00 , -5.35797456018837e+00 ,  5.99067686148005e-01 ,  7.21989553211130e+00 , -6.23692826148947e+00 ,  3.60612735076136e+00 ,  6.73537968722392e+00 , -6.95882586593268e+00 ,  4.29884122192187e+00 ,  7.47695539865336e+00 , -6.74039937188414e+00 ,  3.18302572187854e+00 ,  5.50946750515387e+00 , -4.12767231895083e+00 ,  2.24670346730028e+00 ,  6.41109099300551e+00 , -4.80736760169664e+00 ,  3.20639437683912e+00 ,  7.24443119647944e+00 , -4.09378774140924e+00 ,  4.57600136508791e+00 ,  7.28382984993688e+00 ).
+colvars:   Calculating gradients of colvar "fitting".
+colvars:     Done calculating gradients of colvar "fitting".
+colvars:   Done calculating colvar "fitting".
+colvars:     ( 0 , 0 , 0 )
+colvars:   Done calculating colvar "main".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value (  9.99758842025952e-01 ,  1.40273695003402e-02 ,  1.19794087379276e-02 , -1.19157233149254e-02 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "main"'s properties.
+colvars:   Colvar "main" has value (  6.95697285352072e+00 , -5.49562296849458e-01 , -5.71672875700706e-01 ,  6.15419391836547e+00 , -1.66072332719724e-01 ,  3.18953674170869e+00 ,  5.23832428615246e+00 ,  3.57842258438988e+00 ,  2.91983903820893e+00 ,  2.66118610902653e+00 ,  3.00667285732861e+00 , -1.04345678058027e-01 ,  1.16848579041049e+00 ,  1.16556747429878e-01 ,  1.69697630204218e+00 ,  8.43402881850553e-01 ,  1.97859839718229e+00 ,  5.02538632116996e+00 , -1.51785948621973e+00 ,  4.53912860111727e+00 ,  3.44518171907994e+00 , -3.77324373504424e+00 ,  1.80375076631133e+00 ,  2.00013505051883e+00 , -3.70041478321665e+00 ,  4.62269643354005e-02 ,  5.43590659796911e+00 , -4.80736760169664e+00 ,  3.20639437683912e+00 ,  7.24443119647944e+00 ).
+colvars:   Done calculating colvar "main"'s properties.
+colvars:   Calculating colvar "fitting"'s properties.
+colvars:   Colvar "fitting" has value (  8.31090675932249e+00 ,  4.18321055369488e-02 , -7.47201521849219e-01 ,  6.95697285352072e+00 , -5.49562296849458e-01 , -5.71672875700706e-01 ,  7.05013140894045e+00 , -2.05023512296687e+00 , -9.34669806296762e-01 ,  6.17240254680718e+00 , -3.74400069980217e-01 ,  7.27960689700406e-01 ,  4.97289012195966e+00 , -1.59840133025210e-01 ,  7.26861478006921e-01 ,  6.85143016424651e+00 , -2.67411058958381e-01 ,  1.90833777927846e+00 ,  6.15419391836547e+00 , -1.66072332719724e-01 ,  3.18953674170869e+00 ,  7.07360741467198e+00 , -3.53787041278778e-01 ,  4.30709519134346e+00 ,  5.29707732701665e+00 ,  1.09306757774027e+00 ,  3.34272989433020e+00 ,  4.13343237319073e+00 ,  1.02327246245068e+00 ,  3.68077579810689e+00 ,  5.83633060084645e+00 ,  2.25051412758168e+00 ,  2.98980695537450e+00 ,  5.23832428615246e+00 ,  3.57842258438988e+00 ,  2.91983903820893e+00 ,  6.32251543245755e+00 ,  4.50069432109923e+00 ,  2.36348825823247e+00 ,  3.88157997271048e+00 ,  3.70656124620231e+00 ,  2.04309444408829e+00 ,  2.79198948709314e+00 ,  4.16068180386918e+00 ,  2.48673203609126e+00 ,  3.93792476668629e+00 ,  3.23915517733109e+00 ,  7.30091374411066e-01 ,  2.66118610902653e+00 ,  3.00667285732861e+00 , -1.04345678058027e-01 ,  3.05165044818937e+00 ,  2.70436148716590e+00 , -1.51567333037120e+00 ,  1.59708748713844e+00 ,  2.18297286920705e+00 ,  4.45556770549766e-01 ,  3.78584378858993e-01 ,  2.58072646353568e+00 ,  5.10195570905079e-01 ,  2.04711677577995e+00 ,  1.07038136373826e+00 ,  1.06920675470600e+00 ,  1.16848579041049e+00 ,  1.16556747429878e-01 ,  1.69697630204218e+00 ,  2.04253290473041e+00 , -1.10351049600709e+00 ,  2.01036748468488e+00 ,  5.61949018704076e-01 ,  6.11851875225114e-01 ,  2.94281324266892e+00 , -6.01976769592518e-01 ,  3.49784599309613e-01 ,  3.16216490779620e+00 ,  1.31635901812368e+00 ,  1.34586876738189e+00 ,  3.77521128509793e+00 ,  8.43402881850553e-01 ,  1.97859839718229e+00 ,  5.02538632116996e+00 ,  2.08041934928527e+00 ,  2.68815955986576e+00 ,  5.68159299594615e+00 , -3.36606764835887e-01 ,  2.91482986504629e+00 ,  4.96814896674175e+00 , -1.13628659076044e+00 ,  3.06300104606802e+00 ,  5.88800075787313e+00 , -5.11355512191276e-01 ,  3.53530055398401e+00 ,  3.84643710881153e+00 , -1.51785948621973e+00 ,  4.53912860111727e+00 ,  3.44518171907994e+00 , -6.99851975148663e-01 ,  5.41409435697686e+00 ,  2.46386423232082e+00 , -2.76016180386143e+00 ,  3.88956073346774e+00 ,  2.89579336342103e+00 , -3.81734971241040e+00 ,  4.51010369961674e+00 ,  2.81527737487722e+00 , -2.62539242196120e+00 ,  2.67332612766542e+00 ,  2.40226199530184e+00 , -3.77324373504424e+00 ,  1.80375076631133e+00 ,  2.00013505051883e+00 , -3.38950144161652e+00 ,  8.86669637663103e-01 ,  8.75671332682718e-01 , -4.32272439198799e+00 ,  1.07021727915687e+00 ,  3.21413036434023e+00 , -5.50013423740763e+00 ,  8.18932135050308e-01 ,  3.33101661006383e+00 , -3.36888605586921e+00 ,  6.91744787444546e-01 ,  4.20579009905972e+00 , -3.70041478321665e+00 ,  4.62269643354005e-02 ,  5.43590659796911e+00 , -2.38952897780255e+00 , -3.16614240925530e-01 ,  6.17171197332790e+00 , -4.46079702134748e+00 ,  9.87298067706133e-01 ,  6.44137425707663e+00 , -5.35797456018837e+00 ,  5.99067686148005e-01 ,  7.21989553211130e+00 , -6.23692826148947e+00 ,  3.60612735076136e+00 ,  6.73537968722392e+00 , -6.95882586593268e+00 ,  4.29884122192187e+00 ,  7.47695539865336e+00 , -6.74039937188414e+00 ,  3.18302572187854e+00 ,  5.50946750515387e+00 , -4.12767231895083e+00 ,  2.24670346730028e+00 ,  6.41109099300551e+00 , -4.80736760169664e+00 ,  3.20639437683912e+00 ,  7.24443119647944e+00 , -4.09378774140924e+00 ,  4.57600136508791e+00 ,  7.28382984993688e+00 ).
+colvars:   Done calculating colvar "fitting"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( -0.233415 , 17.2076 , 17.2731 , 18.0383 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( -0.233415 , 17.2076 , 17.2731 , 18.0383 ) to colvar "one".
+colvars: Adding total bias energy: 11.4987
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "main".
+colvars:   Done updating colvar "main".
+colvars:   Updating colvar "fitting".
+colvars:   Done updating colvar "fitting".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( -0.233415 , 17.2076 , 17.2731 , 18.0383 )
+colvars:   Applying force on main group :
+colvars:   ( -0.0913396 , 0.385649 , -0.483413 )
+colvars:   ( 0.0153156 , 0.0380779 , -0.307957 )
+colvars:   ( -0.0460269 , 0.10441 , 0.0968747 )
+colvars:   ( -0.116844 , 0.311391 , 0.0704888 )
+colvars:   ( -0.0219711 , 0.120302 , -0.220545 )
+colvars:   ( 0.0842827 , -0.226789 , -0.0426138 )
+colvars:   ( 0.0079403 , -0.105844 , 0.315844 )
+colvars:   ( -0.0496811 , 0.0837394 , 0.214219 )
+colvars:   ( 0.0809344 , -0.234762 , 0.0233814 )
+colvars:   ( 0.137389 , -0.476175 , 0.333721 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.0246764 , -0.0994603 , 0.0960262 )
+colvars:   ( 0.0200575 , -0.081987 , 0.0830467 )
+colvars:   ( 0.0266365 , -0.0972981 , 0.0597107 )
+colvars:   ( 0.0124661 , -0.055756 , 0.0725744 )
+colvars:   ( 0.0126062 , -0.053636 , 0.0613964 )
+colvars:   ( 0.00562478 , -0.0349973 , 0.0757171 )
+colvars:   ( -0.00249657 , -0.00807268 , 0.0694821 )
+colvars:   ( -0.00860292 , 0.00969555 , 0.0756074 )
+colvars:   ( -0.00208776 , -0.00270415 , 0.0404328 )
+colvars:   ( -0.0057739 , 0.00985182 , 0.0361383 )
+colvars:   ( 0.00269105 , -0.0129509 , 0.019662 )
+colvars:   ( 0.00400949 , -0.0105822 , -0.0087584 )
+colvars:   ( 0.00895487 , -0.0219985 , -0.0267055 )
+colvars:   ( 0.00866948 , -0.0237906 , -0.0149662 )
+colvars:   ( 0.0065381 , -0.0135548 , -0.0304446 )
+colvars:   ( 0.0150379 , -0.0467256 , -0.00212057 )
+colvars:   ( 0.0197518 , -0.0608843 , -0.00491806 )
+colvars:   ( 0.0277145 , -0.0886706 , 0.00725391 )
+colvars:   ( 0.0143418 , -0.0470397 , 0.00879345 )
+colvars:   ( 0.0142877 , -0.0442223 , -0.00276785 )
+colvars:   ( 0.00939022 , -0.0371829 , 0.0336364 )
+colvars:   ( 0.00325256 , -0.0212633 , 0.0482639 )
+colvars:   ( -0.000698145 , -0.0153563 , 0.0766331 )
+colvars:   ( -0.00372007 , 0.0041238 , 0.0329943 )
+colvars:   ( -0.00578039 , 0.0111679 , 0.0304799 )
+colvars:   ( -0.007295 , 0.0179744 , 0.0215214 )
+colvars:   ( -0.0133397 , 0.0409385 , 0.00411059 )
+colvars:   ( -0.0163845 , 0.0522691 , -0.00362466 )
+colvars:   ( -0.00983258 , 0.0358406 , -0.0217096 )
+colvars:   ( -0.0138792 , 0.0500947 , -0.0284772 )
+colvars:   ( -0.00207475 , 0.0148609 , -0.0364524 )
+colvars:   ( 0.00224746 , 0.00677197 , -0.0603866 )
+colvars:   ( 0.0104709 , -0.0160556 , -0.0734437 )
+colvars:   ( 0.00430769 , -0.00103735 , -0.0545293 )
+colvars:   ( 0.00326495 , 0.00577162 , -0.0699681 )
+colvars:   ( 0.00712437 , -0.0151328 , -0.0315917 )
+colvars:   ( 0.00864399 , -0.021995 , -0.0224582 )
+colvars:   ( 0.0132037 , -0.0418137 , 0.00157607 )
+colvars:   ( 0.000563179 , 0.00144649 , -0.0140382 )
+colvars:   ( 0.000498434 , 0.00299805 , -0.0199262 )
+colvars:   ( -0.00648605 , 0.0203983 , -0.000154656 )
+colvars:   ( -0.0146875 , 0.0443143 , 0.00784744 )
+colvars:   ( -0.0205396 , 0.0578448 , 0.0289934 )
+colvars:   ( -0.0189963 , 0.0632872 , -0.0159325 )
+colvars:   ( -0.0227031 , 0.0752383 , -0.0173023 )
+colvars:   ( -0.0170092 , 0.0724201 , -0.083061 )
+colvars:   ( -0.0201473 , 0.0866037 , -0.101977 )
+colvars:   ( -0.00870557 , 0.0464005 , -0.0832767 )
+colvars:   ( -0.0186966 , 0.0667567 , -0.0351936 )
+colvars:   ( -0.0224888 , 0.0840635 , -0.0587812 )
+colvars:   ( -0.024606 , 0.0930351 , -0.0689323 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 20.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.colvars.traj".
+colvars: colvarmodule::end_of_step(), step = 20.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "main".
+colvars:   End of step for colvar "fitting".
+colvars: ----------------------------------------------------------------------
+colvars: Step 20, atoms_new_colvar_forces = { ( -7.12820780726454e-02 ,  3.03662428488388e-01 , -4.00366647072688e-01 ), (  1.28190711800977e-02 ,  3.00052379356399e-02 , -2.38475019553667e-01 ), ( -4.20173971519038e-02 ,  9.38282975458011e-02 ,  8.81163420469985e-02 ), ( -9.70919363500017e-02 ,  2.50506548950009e-01 ,  6.55707114253731e-02 ), ( -1.87185357319919e-02 ,  9.90390714998469e-02 , -1.72281253781500e-01 ), (  7.09430607985375e-02 , -1.85850810099678e-01 , -3.85032013909570e-02 ), (  1.01877677081773e-02 , -9.90720282641528e-02 ,  2.55457847603390e-01 ), ( -4.10371148092370e-02 ,  6.17443364827238e-02 ,  1.91760996033175e-01 ), (  6.62468727487265e-02 , -1.90448081926945e-01 ,  3.12288455216890e-02 ), (  1.14900536644499e-01 , -3.92111266050618e-01 ,  2.74939602306107e-01 ), (  2.46763909120624e-02 , -9.94602576807517e-02 ,  9.60262310496414e-02 ), (  2.66364888203580e-02 , -9.72981050690524e-02 ,  5.97106697489683e-02 ), (  1.24661136135099e-02 , -5.57559811144078e-02 ,  7.25743621949596e-02 ), (  1.26061529934573e-02 , -5.36360033548245e-02 ,  6.13963990989623e-02 ), (  5.62478200332647e-03 , -3.49973301865402e-02 ,  7.57170861826678e-02 ), ( -8.60292310050453e-03 ,  9.69554753037324e-03 ,  7.56073713177290e-02 ), ( -2.08776469672694e-03 , -2.70415172113731e-03 ,  4.04328246755312e-02 ), ( -5.77389521453809e-03 ,  9.85182430390029e-03 ,  3.61382862311481e-02 ), (  2.69104804092523e-03 , -1.29509138532637e-02 ,  1.96620498003800e-02 ), (  8.95486758503647e-03 , -2.19984645975749e-02 , -2.67054922301013e-02 ), (  8.66947656368633e-03 , -2.37906412361185e-02 , -1.49662397602341e-02 ), (  6.53809880541543e-03 , -1.35548306775218e-02 , -3.04445795977130e-02 ), (  1.50378586620113e-02 , -4.67256381185873e-02 , -2.12056523516849e-03 ), (  2.77145468047782e-02 , -8.86706404142584e-02 ,  7.25391326879236e-03 ), (  1.43418350478352e-02 , -4.70396672264757e-02 ,  8.79345033286907e-03 ), (  1.42876873246940e-02 , -4.42222614839394e-02 , -2.76784692702148e-03 ), (  9.39021759703577e-03 , -3.71828583991163e-02 ,  3.36363523912981e-02 ), ( -6.98144545634549e-04 , -1.53563057764578e-02 ,  7.66330583610253e-02 ), ( -3.72007257600071e-03 ,  4.12380338393483e-03 ,  3.29943046613802e-02 ), ( -5.78038960540629e-03 ,  1.11679149109106e-02 ,  3.04799282045032e-02 ), ( -7.29500058088395e-03 ,  1.79744323096259e-02 ,  2.15213756089124e-02 ), ( -1.63845466080518e-02 ,  5.22691466040444e-02 , -3.62466193947451e-03 ), ( -9.83258166658177e-03 ,  3.58405621721076e-02 , -2.17096014344480e-02 ), ( -1.38792471902123e-02 ,  5.00947470152904e-02 , -2.84772388308240e-02 ), ( -2.07475381329402e-03 ,  1.48608587226011e-02 , -3.64523576292855e-02 ), (  1.04709256505724e-02 , -1.60555817098572e-02 , -7.34437005969538e-02 ), (  4.30769248288625e-03 , -1.03735135095860e-03 , -5.45293145217132e-02 ), (  3.26495468493792e-03 ,  5.77162454807398e-03 , -6.99680928834496e-02 ), (  7.12436996401246e-03 , -1.51327555336419e-02 , -3.15916578475220e-02 ), (  1.32036569636365e-02 , -4.18136663470711e-02 ,  1.57606808925122e-03 ), (  5.63178713376306e-04 ,  1.44649438052730e-03 , -1.40381831264554e-02 ), (  4.98434308056249e-04 ,  2.99804808326463e-03 , -1.99261927958005e-02 ), ( -6.48604874882730e-03 ,  2.03983070643250e-02 , -1.54655641113389e-04 ), ( -2.05396268108373e-02 ,  5.78448103620468e-02 ,  2.89933897342496e-02 ), ( -1.89963215030731e-02 ,  6.32871520354796e-02 , -1.59325097026948e-02 ), ( -2.27031336797099e-02 ,  7.52383288188215e-02 , -1.73023258192027e-02 ), ( -1.70091515312721e-02 ,  7.24201382807392e-02 , -8.30610242241338e-02 ), ( -2.01472890750390e-02 ,  8.66037371840124e-02 , -1.01976538096566e-01 ), ( -8.70556581654820e-03 ,  4.64004872660571e-02 , -8.32766801657128e-02 ), ( -1.86965654101119e-02 ,  6.67566509278478e-02 , -3.51936150293328e-02 ), ( -2.46060023326147e-02 ,  9.30350553865569e-02 , -6.89322700552692e-02 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 20, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 20, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: getnumatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: Executing script function "cv_getnumatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: getnumactiveatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: Executing script function "cv_getnumactiveatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: getnumactiveatomgroups
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: Executing script function "cv_getnumactiveatomgroups"
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 21
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 21, atoms_ids[size = 51] = { 3, 13, 23, 33, 43, 53, 63, 73, 83, 98, 0, 5, 9, 10, 11, 15, 19, 20, 21, 25, 29, 30, 31, 35, 39, 40, 41, 45, 49, 50, 51, 55, 59, 60, 61, 65, 69, 70, 71, 75, 79, 80, 81, 85, 89, 90, 91, 92, 93, 96, 100 }
+colvars: Step 21, atoms_refcount[size = 51] = { 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2 }
+colvars: Step 21, atoms_masses[size = 51] = { 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011 }
+colvars: Step 21, atoms_charges[size = 51] = { -0.1, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, -0.62, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, -0.27 }
+colvars: Step 21, atoms_positions[size = 51] = { (  6.94709314955551e+00 , -5.50750166517949e-01 , -5.63762127590062e-01 ), (  6.14733399319888e+00 , -1.73647393190300e-01 ,  3.18472248149620e+00 ), (  5.23573240036143e+00 ,  3.57671066110996e+00 ,  2.91978162765071e+00 ), (  2.66831540932201e+00 ,  3.00585853233039e+00 , -1.02206760299319e-01 ), (  1.16689542722101e+00 ,  1.17110302749973e-01 ,  1.69846114917935e+00 ), (  8.41500887378600e-01 ,  1.98080044589067e+00 ,  5.02552408339577e+00 ), ( -1.51791909165374e+00 ,  4.53533951716696e+00 ,  3.43678883241073e+00 ), ( -3.77672210246999e+00 ,  1.80236075334925e+00 ,  2.00026305691032e+00 ), ( -3.69409231538775e+00 ,  5.15006269291789e-02 ,  5.43762393708684e+00 ), ( -4.80566017170882e+00 ,  3.21357888112476e+00 ,  7.24906900030056e+00 ), (  8.30938567525840e+00 ,  4.16877375503137e-02 , -7.43912099686806e-01 ), (  7.04726107924897e+00 , -2.05192460490773e+00 , -9.30315846288022e-01 ), (  6.17535670611533e+00 , -3.80476568844216e-01 ,  7.35176725315256e-01 ), (  4.96764093565076e+00 , -1.55900883020060e-01 ,  7.29163897304371e-01 ), (  6.84467324603761e+00 , -2.68746534496584e-01 ,  1.91663424599716e+00 ), (  7.07493661684435e+00 , -3.52623525086354e-01 ,  4.31345679706143e+00 ), (  5.30108805722385e+00 ,  1.08927608754602e+00 ,  3.34548990060171e+00 ), (  4.13308459458055e+00 ,  1.02092392301853e+00 ,  3.68673120256419e+00 ), (  5.83264791576591e+00 ,  2.25186118515138e+00 ,  2.98785718537116e+00 ), (  6.32172566366245e+00 ,  4.49936864307714e+00 ,  2.35338010272974e+00 ), (  3.87662004161420e+00 ,  3.70020460270434e+00 ,  2.04301963938042e+00 ), (  2.79061356054732e+00 ,  4.16316684514033e+00 ,  2.48142915541731e+00 ), (  3.94031020925687e+00 ,  3.23702505545926e+00 ,  7.29507013519662e-01 ), (  3.05783620756688e+00 ,  2.69873728260059e+00 , -1.51560606161625e+00 ), (  1.59567902070796e+00 ,  2.17821554883414e+00 ,  4.39182817521267e-01 ), (  3.75189022300578e-01 ,  2.58866479573903e+00 ,  5.06329948063377e-01 ), (  2.05465980474862e+00 ,  1.08579439090454e+00 ,  1.06449758815532e+00 ), (  2.04601646564743e+00 , -1.10011844699539e+00 ,  2.01295092900353e+00 ), (  5.63776887207455e-01 ,  6.13383382367263e-01 ,  2.94796916642678e+00 ), ( -5.96911722844028e-01 ,  3.50134284798621e-01 ,  3.16190053517762e+00 ), (  1.31292485383305e+00 ,  1.34653819132038e+00 ,  3.76617937544043e+00 ), (  2.08907825224586e+00 ,  2.69756964424858e+00 ,  5.68831997221198e+00 ), ( -3.37256406076599e-01 ,  2.91403587436073e+00 ,  4.96879465227115e+00 ), ( -1.13266179246335e+00 ,  3.06404541306661e+00 ,  5.88536359922020e+00 ), ( -5.16405409226794e-01 ,  3.52805084528982e+00 ,  3.84382055283056e+00 ), ( -6.99626673160170e-01 ,  5.41580553307440e+00 ,  2.46562895639193e+00 ), ( -2.75632494832513e+00 ,  3.89656736413705e+00 ,  2.89001295721714e+00 ), ( -3.81630013573795e+00 ,  4.51582971628209e+00 ,  2.81449171123103e+00 ), ( -2.63096733040019e+00 ,  2.67073990407670e+00 ,  2.39522628703764e+00 ), ( -3.38536145757478e+00 ,  8.85979881342965e-01 ,  8.69609722319221e-01 ), ( -4.31798028391291e+00 ,  1.07030829068157e+00 ,  3.21181182544835e+00 ), ( -5.49802675844805e+00 ,  8.11716401985840e-01 ,  3.33186281789443e+00 ), ( -3.36625865953360e+00 ,  6.95706014586949e-01 ,  4.20881979533729e+00 ), ( -2.39058560242180e+00 , -3.18609476113615e-01 ,  6.16957497599152e+00 ), ( -4.45986122800256e+00 ,  9.79681061010628e-01 ,  6.43946952806521e+00 ), ( -5.36033300781632e+00 ,  5.97489992841687e-01 ,  7.22100823450474e+00 ), ( -6.24249333378036e+00 ,  3.61179529091855e+00 ,  6.73971703265567e+00 ), ( -6.96229704469881e+00 ,  4.29845684597736e+00 ,  7.48116384903755e+00 ), ( -6.73376539314804e+00 ,  3.17932487298240e+00 ,  5.50831050839436e+00 ), ( -4.12573802887122e+00 ,  2.24481370595785e+00 ,  6.40507122485745e+00 ), ( -4.08799854722257e+00 ,  4.57017086224379e+00 ,  7.28115879476838e+00 ) }
+colvars: Step 21, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 21, atom_groups_ids[size = 0] = 
+colvars: Step 21, atom_groups_refcount[size = 0] = 
+colvars: Step 21, atom_groups_masses[size = 0] = 
+colvars: Step 21, atom_groups_charges[size = 0] = 
+colvars: Step 21, atom_groups_coms[size = 0] = 
+colvars: Step 21, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 21, volmaps_ids[size = 0] = 
+colvars: Step 21, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 21
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   [2/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = fitting, cvc = 0
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar "fitting", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   [1/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = main, cvc = 0
+colvars:   Calculating colvar "main", components 0 through 1.
+colvars:     Colvar component no. 1 within colvar "one" has value (  9.99756404916955e-01 ,  1.38613245482543e-02 ,  1.21390059267497e-02 , -1.21506808205584e-02 ).
+colvars:   Calculating gradients of colvar "one".
+colvars:   Calculating colvar components.
+colvars:     Calculating fit gradients.
+colvars:     Colvar component no. 1 within colvar "main" has value (  6.94709314955551e+00 , -5.50750166517949e-01 , -5.63762127590062e-01 ,  6.14733399319888e+00 , -1.73647393190300e-01 ,  3.18472248149620e+00 ,  5.23573240036143e+00 ,  3.57671066110996e+00 ,  2.91978162765071e+00 ,  2.66831540932201e+00 ,  3.00585853233039e+00 , -1.02206760299319e-01 ,  1.16689542722101e+00 ,  1.17110302749973e-01 ,  1.69846114917935e+00 ,  8.41500887378600e-01 ,  1.98080044589067e+00 ,  5.02552408339577e+00 , -1.51791909165374e+00 ,  4.53533951716696e+00 ,  3.43678883241073e+00 , -3.77672210246999e+00 ,  1.80236075334925e+00 ,  2.00026305691032e+00 , -3.69409231538775e+00 ,  5.15006269291789e-02 ,  5.43762393708684e+00 , -4.80566017170882e+00 ,  3.21357888112476e+00 ,  7.24906900030056e+00 ).
+colvars:   Calculating gradients of colvar "main".
+colvars:     Done calculating gradients of colvar "main".
+colvars:   Done calculating colvar "main".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Colvar component no. 1 within colvar "fitting" has value (  8.30938567525840e+00 ,  4.16877375503137e-02 , -7.43912099686806e-01 ,  6.94709314955551e+00 , -5.50750166517949e-01 , -5.63762127590062e-01 ,  7.04726107924897e+00 , -2.05192460490773e+00 , -9.30315846288022e-01 ,  6.17535670611533e+00 , -3.80476568844216e-01 ,  7.35176725315256e-01 ,  4.96764093565076e+00 , -1.55900883020060e-01 ,  7.29163897304371e-01 ,  6.84467324603761e+00 , -2.68746534496584e-01 ,  1.91663424599716e+00 ,  6.14733399319888e+00 , -1.73647393190300e-01 ,  3.18472248149620e+00 ,  7.07493661684435e+00 , -3.52623525086354e-01 ,  4.31345679706143e+00 ,  5.30108805722385e+00 ,  1.08927608754602e+00 ,  3.34548990060171e+00 ,  4.13308459458055e+00 ,  1.02092392301853e+00 ,  3.68673120256419e+00 ,  5.83264791576591e+00 ,  2.25186118515138e+00 ,  2.98785718537116e+00 ,  5.23573240036143e+00 ,  3.57671066110996e+00 ,  2.91978162765071e+00 ,  6.32172566366245e+00 ,  4.49936864307714e+00 ,  2.35338010272974e+00 ,  3.87662004161420e+00 ,  3.70020460270434e+00 ,  2.04301963938042e+00 ,  2.79061356054732e+00 ,  4.16316684514033e+00 ,  2.48142915541731e+00 ,  3.94031020925687e+00 ,  3.23702505545926e+00 ,  7.29507013519662e-01 ,  2.66831540932201e+00 ,  3.00585853233039e+00 , -1.02206760299319e-01 ,  3.05783620756688e+00 ,  2.69873728260059e+00 , -1.51560606161625e+00 ,  1.59567902070796e+00 ,  2.17821554883414e+00 ,  4.39182817521267e-01 ,  3.75189022300578e-01 ,  2.58866479573903e+00 ,  5.06329948063377e-01 ,  2.05465980474862e+00 ,  1.08579439090454e+00 ,  1.06449758815532e+00 ,  1.16689542722101e+00 ,  1.17110302749973e-01 ,  1.69846114917935e+00 ,  2.04601646564743e+00 , -1.10011844699539e+00 ,  2.01295092900353e+00 ,  5.63776887207455e-01 ,  6.13383382367263e-01 ,  2.94796916642678e+00 , -5.96911722844028e-01 ,  3.50134284798621e-01 ,  3.16190053517762e+00 ,  1.31292485383305e+00 ,  1.34653819132038e+00 ,  3.76617937544043e+00 ,  8.41500887378600e-01 ,  1.98080044589067e+00 ,  5.02552408339577e+00 ,  2.08907825224586e+00 ,  2.69756964424858e+00 ,  5.68831997221198e+00 , -3.37256406076599e-01 ,  2.91403587436073e+00 ,  4.96879465227115e+00 , -1.13266179246335e+00 ,  3.06404541306661e+00 ,  5.88536359922020e+00 , -5.16405409226794e-01 ,  3.52805084528982e+00 ,  3.84382055283056e+00 , -1.51791909165374e+00 ,  4.53533951716696e+00 ,  3.43678883241073e+00 , -6.99626673160170e-01 ,  5.41580553307440e+00 ,  2.46562895639193e+00 , -2.75632494832513e+00 ,  3.89656736413705e+00 ,  2.89001295721714e+00 , -3.81630013573795e+00 ,  4.51582971628209e+00 ,  2.81449171123103e+00 , -2.63096733040019e+00 ,  2.67073990407670e+00 ,  2.39522628703764e+00 , -3.77672210246999e+00 ,  1.80236075334925e+00 ,  2.00026305691032e+00 , -3.38536145757478e+00 ,  8.85979881342965e-01 ,  8.69609722319221e-01 , -4.31798028391291e+00 ,  1.07030829068157e+00 ,  3.21181182544835e+00 , -5.49802675844805e+00 ,  8.11716401985840e-01 ,  3.33186281789443e+00 , -3.36625865953360e+00 ,  6.95706014586949e-01 ,  4.20881979533729e+00 , -3.69409231538775e+00 ,  5.15006269291789e-02 ,  5.43762393708684e+00 , -2.39058560242180e+00 , -3.18609476113615e-01 ,  6.16957497599152e+00 , -4.45986122800256e+00 ,  9.79681061010628e-01 ,  6.43946952806521e+00 , -5.36033300781632e+00 ,  5.97489992841687e-01 ,  7.22100823450474e+00 , -6.24249333378036e+00 ,  3.61179529091855e+00 ,  6.73971703265567e+00 , -6.96229704469881e+00 ,  4.29845684597736e+00 ,  7.48116384903755e+00 , -6.73376539314804e+00 ,  3.17932487298240e+00 ,  5.50831050839436e+00 , -4.12573802887122e+00 ,  2.24481370595785e+00 ,  6.40507122485745e+00 , -4.80566017170882e+00 ,  3.21357888112476e+00 ,  7.24906900030056e+00 , -4.08799854722257e+00 ,  4.57017086224379e+00 ,  7.28115879476838e+00 ).
+colvars:   Calculating gradients of colvar "fitting".
+colvars:     Done calculating gradients of colvar "fitting".
+colvars:   Done calculating colvar "fitting".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value (  9.99756404916955e-01 ,  1.38613245482543e-02 ,  1.21390059267497e-02 , -1.21506808205584e-02 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "main"'s properties.
+colvars:   Colvar "main" has value (  6.94709314955551e+00 , -5.50750166517949e-01 , -5.63762127590062e-01 ,  6.14733399319888e+00 , -1.73647393190300e-01 ,  3.18472248149620e+00 ,  5.23573240036143e+00 ,  3.57671066110996e+00 ,  2.91978162765071e+00 ,  2.66831540932201e+00 ,  3.00585853233039e+00 , -1.02206760299319e-01 ,  1.16689542722101e+00 ,  1.17110302749973e-01 ,  1.69846114917935e+00 ,  8.41500887378600e-01 ,  1.98080044589067e+00 ,  5.02552408339577e+00 , -1.51791909165374e+00 ,  4.53533951716696e+00 ,  3.43678883241073e+00 , -3.77672210246999e+00 ,  1.80236075334925e+00 ,  2.00026305691032e+00 , -3.69409231538775e+00 ,  5.15006269291789e-02 ,  5.43762393708684e+00 , -4.80566017170882e+00 ,  3.21357888112476e+00 ,  7.24906900030056e+00 ).
+colvars:   Done calculating colvar "main"'s properties.
+colvars:   Calculating colvar "fitting"'s properties.
+colvars:   Colvar "fitting" has value (  8.30938567525840e+00 ,  4.16877375503137e-02 , -7.43912099686806e-01 ,  6.94709314955551e+00 , -5.50750166517949e-01 , -5.63762127590062e-01 ,  7.04726107924897e+00 , -2.05192460490773e+00 , -9.30315846288022e-01 ,  6.17535670611533e+00 , -3.80476568844216e-01 ,  7.35176725315256e-01 ,  4.96764093565076e+00 , -1.55900883020060e-01 ,  7.29163897304371e-01 ,  6.84467324603761e+00 , -2.68746534496584e-01 ,  1.91663424599716e+00 ,  6.14733399319888e+00 , -1.73647393190300e-01 ,  3.18472248149620e+00 ,  7.07493661684435e+00 , -3.52623525086354e-01 ,  4.31345679706143e+00 ,  5.30108805722385e+00 ,  1.08927608754602e+00 ,  3.34548990060171e+00 ,  4.13308459458055e+00 ,  1.02092392301853e+00 ,  3.68673120256419e+00 ,  5.83264791576591e+00 ,  2.25186118515138e+00 ,  2.98785718537116e+00 ,  5.23573240036143e+00 ,  3.57671066110996e+00 ,  2.91978162765071e+00 ,  6.32172566366245e+00 ,  4.49936864307714e+00 ,  2.35338010272974e+00 ,  3.87662004161420e+00 ,  3.70020460270434e+00 ,  2.04301963938042e+00 ,  2.79061356054732e+00 ,  4.16316684514033e+00 ,  2.48142915541731e+00 ,  3.94031020925687e+00 ,  3.23702505545926e+00 ,  7.29507013519662e-01 ,  2.66831540932201e+00 ,  3.00585853233039e+00 , -1.02206760299319e-01 ,  3.05783620756688e+00 ,  2.69873728260059e+00 , -1.51560606161625e+00 ,  1.59567902070796e+00 ,  2.17821554883414e+00 ,  4.39182817521267e-01 ,  3.75189022300578e-01 ,  2.58866479573903e+00 ,  5.06329948063377e-01 ,  2.05465980474862e+00 ,  1.08579439090454e+00 ,  1.06449758815532e+00 ,  1.16689542722101e+00 ,  1.17110302749973e-01 ,  1.69846114917935e+00 ,  2.04601646564743e+00 , -1.10011844699539e+00 ,  2.01295092900353e+00 ,  5.63776887207455e-01 ,  6.13383382367263e-01 ,  2.94796916642678e+00 , -5.96911722844028e-01 ,  3.50134284798621e-01 ,  3.16190053517762e+00 ,  1.31292485383305e+00 ,  1.34653819132038e+00 ,  3.76617937544043e+00 ,  8.41500887378600e-01 ,  1.98080044589067e+00 ,  5.02552408339577e+00 ,  2.08907825224586e+00 ,  2.69756964424858e+00 ,  5.68831997221198e+00 , -3.37256406076599e-01 ,  2.91403587436073e+00 ,  4.96879465227115e+00 , -1.13266179246335e+00 ,  3.06404541306661e+00 ,  5.88536359922020e+00 , -5.16405409226794e-01 ,  3.52805084528982e+00 ,  3.84382055283056e+00 , -1.51791909165374e+00 ,  4.53533951716696e+00 ,  3.43678883241073e+00 , -6.99626673160170e-01 ,  5.41580553307440e+00 ,  2.46562895639193e+00 , -2.75632494832513e+00 ,  3.89656736413705e+00 ,  2.89001295721714e+00 , -3.81630013573795e+00 ,  4.51582971628209e+00 ,  2.81449171123103e+00 , -2.63096733040019e+00 ,  2.67073990407670e+00 ,  2.39522628703764e+00 , -3.77672210246999e+00 ,  1.80236075334925e+00 ,  2.00026305691032e+00 , -3.38536145757478e+00 ,  8.85979881342965e-01 ,  8.69609722319221e-01 , -4.31798028391291e+00 ,  1.07030829068157e+00 ,  3.21181182544835e+00 , -5.49802675844805e+00 ,  8.11716401985840e-01 ,  3.33186281789443e+00 , -3.36625865953360e+00 ,  6.95706014586949e-01 ,  4.20881979533729e+00 , -3.69409231538775e+00 ,  5.15006269291789e-02 ,  5.43762393708684e+00 , -2.39058560242180e+00 , -3.18609476113615e-01 ,  6.16957497599152e+00 , -4.45986122800256e+00 ,  9.79681061010628e-01 ,  6.43946952806521e+00 , -5.36033300781632e+00 ,  5.97489992841687e-01 ,  7.22100823450474e+00 , -6.24249333378036e+00 ,  3.61179529091855e+00 ,  6.73971703265567e+00 , -6.96229704469881e+00 ,  4.29845684597736e+00 ,  7.48116384903755e+00 , -6.73376539314804e+00 ,  3.17932487298240e+00 ,  5.50831050839436e+00 , -4.12573802887122e+00 ,  2.24481370595785e+00 ,  6.40507122485745e+00 , -4.80566017170882e+00 ,  3.21357888112476e+00 ,  7.24906900030056e+00 , -4.08799854722257e+00 ,  4.57017086224379e+00 ,  7.28115879476838e+00 ).
+colvars:   Done calculating colvar "fitting"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( -0.229007 , 17.2136 , 17.2687 , 18.0465 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( -0.229007 , 17.2136 , 17.2687 , 18.0465 ) to colvar "one".
+colvars: Adding total bias energy: 11.5031
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "main".
+colvars:   Done updating colvar "main".
+colvars:   Updating colvar "fitting".
+colvars:   Done updating colvar "fitting".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( -0.229007 , 17.2136 , 17.2687 , 18.0465 )
+colvars:   Applying force on main group :
+colvars:   ( -0.0911855 , 0.385681 , -0.483872 )
+colvars:   ( 0.0153436 , 0.0380978 , -0.308144 )
+colvars:   ( -0.0460885 , 0.104701 , 0.0967372 )
+colvars:   ( -0.11681 , 0.311605 , 0.0702682 )
+colvars:   ( -0.0218806 , 0.120191 , -0.220668 )
+colvars:   ( 0.084245 , -0.226906 , -0.0424669 )
+colvars:   ( 0.00784608 , -0.105726 , 0.316006 )
+colvars:   ( -0.0496637 , 0.083727 , 0.214293 )
+colvars:   ( 0.0809419 , -0.235048 , 0.0236444 )
+colvars:   ( 0.137251 , -0.476324 , 0.334203 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.0246626 , -0.0994935 , 0.0961067 )
+colvars:   ( 0.0200455 , -0.0820075 , 0.083102 )
+colvars:   ( 0.0266219 , -0.0973406 , 0.0597488 )
+colvars:   ( 0.0124578 , -0.0557595 , 0.0726154 )
+colvars:   ( 0.0125984 , -0.0536459 , 0.061437 )
+colvars:   ( 0.00561903 , -0.0349787 , 0.0757458 )
+colvars:   ( -0.00249859 , -0.00803416 , 0.0694984 )
+colvars:   ( -0.00860289 , 0.00975608 , 0.0756115 )
+colvars:   ( -0.00208923 , -0.0026753 , 0.0404288 )
+colvars:   ( -0.00577334 , 0.00988678 , 0.0361344 )
+colvars:   ( 0.00268768 , -0.0129383 , 0.0196405 )
+colvars:   ( 0.00400624 , -0.0105813 , -0.00879944 )
+colvars:   ( 0.00894944 , -0.0220123 , -0.0267649 )
+colvars:   ( 0.00866483 , -0.0238081 , -0.0149959 )
+colvars:   ( 0.00653496 , -0.0135726 , -0.0304835 )
+colvars:   ( 0.0150303 , -0.0467585 , -0.00212921 )
+colvars:   ( 0.0197427 , -0.0609346 , -0.00491311 )
+colvars:   ( 0.0277018 , -0.0887396 , 0.0072778 )
+colvars:   ( 0.0143353 , -0.0470752 , 0.00881294 )
+colvars:   ( 0.0142818 , -0.0442636 , -0.00274953 )
+colvars:   ( 0.00938523 , -0.0371979 , 0.0336692 )
+colvars:   ( 0.00325026 , -0.0212607 , 0.0483094 )
+colvars:   ( -0.000699503 , -0.0153341 , 0.0766933 )
+colvars:   ( -0.00371898 , 0.004141 , 0.033021 )
+colvars:   ( -0.00577794 , 0.0111867 , 0.0305114 )
+colvars:   ( -0.00729252 , 0.0180018 , 0.0215256 )
+colvars:   ( -0.0133342 , 0.0409778 , 0.00409386 )
+colvars:   ( -0.0163781 , 0.0523192 , -0.00366306 )
+colvars:   ( -0.00982784 , 0.0358615 , -0.0217376 )
+colvars:   ( -0.0138723 , 0.0501225 , -0.0285084 )
+colvars:   ( -0.00207317 , 0.0148577 , -0.036486 )
+colvars:   ( 0.00224792 , 0.00674885 , -0.0604294 )
+colvars:   ( 0.0104678 , -0.0161024 , -0.0734936 )
+colvars:   ( 0.00430768 , -0.00106911 , -0.0545527 )
+colvars:   ( 0.00326601 , 0.0057363 , -0.0699986 )
+colvars:   ( 0.00712281 , -0.0151675 , -0.0315898 )
+colvars:   ( 0.00864209 , -0.0220358 , -0.0224358 )
+colvars:   ( 0.0131993 , -0.041861 , 0.0016239 )
+colvars:   ( 0.000564876 , 0.00142763 , -0.0140117 )
+colvars:   ( 0.0005007 , 0.00297437 , -0.0198951 )
+colvars:   ( -0.00648182 , 0.0204042 , -0.000130015 )
+colvars:   ( -0.0146797 , 0.0443429 , 0.00787407 )
+colvars:   ( -0.02053 , 0.0578974 , 0.0290236 )
+colvars:   ( -0.0189861 , 0.0633211 , -0.0159292 )
+colvars:   ( -0.0226909 , 0.075279 , -0.0172961 )
+colvars:   ( -0.0169985 , 0.0724322 , -0.0831126 )
+colvars:   ( -0.0201348 , 0.0866187 , -0.102045 )
+colvars:   ( -0.00869839 , 0.0463889 , -0.0833164 )
+colvars:   ( -0.0186865 , 0.0667879 , -0.0352142 )
+colvars:   ( -0.0224765 , 0.0840991 , -0.0588253 )
+colvars:   ( -0.0245932 , 0.0930782 , -0.068999 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 21.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: colvarmodule::end_of_step(), step = 21.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "main".
+colvars:   End of step for colvar "fitting".
+colvars: ----------------------------------------------------------------------
+colvars: Step 21, atoms_new_colvar_forces = { ( -7.11399384318308e-02 ,  3.03673714596804e-01 , -4.00770119886634e-01 ), (  1.28450168410534e-02 ,  3.00636017805382e-02 , -2.38645544534818e-01 ), ( -4.20822670353576e-02 ,  9.41200209059075e-02 ,  8.79377349508917e-02 ), ( -9.70668784584834e-02 ,  2.50670455049784e-01 ,  6.53550388999108e-02 ), ( -1.86302899611748e-02 ,  9.89303159690966e-02 , -1.72358620278118e-01 ), (  7.09108063101489e-02 , -1.85927916967423e-01 , -3.83730584164822e-02 ), (  1.00940002734312e-02 , -9.89773108191160e-02 ,  2.55576585814222e-01 ), ( -4.10215749964445e-02 ,  6.16911466781241e-02 ,  1.91856870875936e-01 ), (  6.62622265583337e-02 , -1.90705006891368e-01 ,  3.15184935556135e-02 ), (  1.14774657066217e-01 , -3.92224428801080e-01 ,  2.75377184594162e-01 ), (  2.46625873851911e-02 , -9.94934972823232e-02 ,  9.61066727823309e-02 ), (  2.66219319601747e-02 , -9.73405519568489e-02 ,  5.97487570195681e-02 ), (  1.24577915943817e-02 , -5.57595264132078e-02 ,  7.26154388026604e-02 ), (  1.25983778171294e-02 , -5.36459257873875e-02 ,  6.14369978247319e-02 ), (  5.61903440744207e-03 , -3.49787311352312e-02 ,  7.57458071852306e-02 ), ( -8.60288899774205e-03 ,  9.75608155101238e-03 ,  7.56115259176666e-02 ), ( -2.08923468684040e-03 , -2.67530457899128e-03 ,  4.04287964932555e-02 ), ( -5.77333835969326e-03 ,  9.88677812731994e-03 ,  3.61343701273132e-02 ), (  2.68767850620090e-03 , -1.29382633507290e-02 ,  1.96404769055550e-02 ), (  8.94944167110720e-03 , -2.20122654388583e-02 , -2.67648727689498e-02 ), (  8.66483279553809e-03 , -2.38081467999426e-02 , -1.49959487368344e-02 ), (  6.53495529803234e-03 , -1.35726331970709e-02 , -3.04835083292054e-02 ), (  1.50303446132429e-02 , -4.67584847450611e-02 , -2.12920998279256e-03 ), (  2.77018244289008e-02 , -8.87395931998711e-02 ,  7.27779809261200e-03 ), (  1.43352800222162e-02 , -4.70751609713203e-02 ,  8.81293743885319e-03 ), (  1.42817640632689e-02 , -4.42636422522604e-02 , -2.74952806030974e-03 ), (  9.38522823558224e-03 , -3.71979422433983e-02 ,  3.36691841968735e-02 ), ( -6.99503281119043e-04 , -1.53341150642310e-02 ,  7.66932516135838e-02 ), ( -3.71897519690295e-03 ,  4.14100412747779e-03 ,  3.30209727953179e-02 ), ( -5.77794268053234e-03 ,  1.11867179676655e-02 ,  3.05114126724248e-02 ), ( -7.29252056176348e-03 ,  1.80017851832735e-02 ,  2.15255686424142e-02 ), ( -1.63781366214478e-02 ,  5.23192063260293e-02 , -3.66306391685651e-03 ), ( -9.82784133106718e-03 ,  3.58615231332486e-02 , -2.17375544901125e-02 ), ( -1.38723121061425e-02 ,  5.01224906323065e-02 , -2.85083949342105e-02 ), ( -2.07316713877925e-03 ,  1.48577122015172e-02 , -3.64859747436524e-02 ), (  1.04678431390519e-02 , -1.61024070956970e-02 , -7.34936428665872e-02 ), (  4.30768009091328e-03 , -1.06911031799011e-03 , -5.45527250787330e-02 ), (  3.26600819838431e-03 ,  5.73629579028584e-03 , -6.99986217017486e-02 ), (  7.12281125111274e-03 , -1.51675396442751e-02 , -3.15898239456440e-02 ), (  1.31993145017299e-02 , -4.18609641559936e-02 ,  1.62390103359611e-03 ), (  5.64876125100676e-04 ,  1.42763294196250e-03 , -1.40117013302236e-02 ), (  5.00700080314872e-04 ,  2.97437334002887e-03 , -1.98951338246221e-02 ), ( -6.48182242008078e-03 ,  2.04041914680348e-02 , -1.30015240503271e-04 ), ( -2.05300318216164e-02 ,  5.78974351383434e-02 ,  2.90236424552305e-02 ), ( -1.89861081468300e-02 ,  6.33210745824364e-02 , -1.59292058110389e-02 ), ( -2.26909264798947e-02 ,  7.52790104786260e-02 , -1.72961210714089e-02 ), ( -1.69985052661349e-02 ,  7.24322155695334e-02 , -8.31125713403870e-02 ), ( -2.01347960952781e-02 ,  8.66187159297856e-02 , -1.02044870208897e-01 ), ( -8.69838837231290e-03 ,  4.63888524456889e-02 , -8.33163867525162e-02 ), ( -1.86864572755115e-02 ,  6.67879237282488e-02 , -3.52141881593768e-02 ), ( -2.45931675112202e-02 ,  9.30781934665973e-02 , -6.89990142792918e-02 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 21, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 21, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: getnumatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: Executing script function "cv_getnumatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: getnumactiveatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: Executing script function "cv_getnumactiveatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: getnumactiveatomgroups
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: Executing script function "cv_getnumactiveatomgroups"
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 22
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 22, atoms_ids[size = 51] = { 3, 13, 23, 33, 43, 53, 63, 73, 83, 98, 0, 5, 9, 10, 11, 15, 19, 20, 21, 25, 29, 30, 31, 35, 39, 40, 41, 45, 49, 50, 51, 55, 59, 60, 61, 65, 69, 70, 71, 75, 79, 80, 81, 85, 89, 90, 91, 92, 93, 96, 100 }
+colvars: Step 22, atoms_refcount[size = 51] = { 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2 }
+colvars: Step 22, atoms_masses[size = 51] = { 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011 }
+colvars: Step 22, atoms_charges[size = 51] = { -0.1, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, -0.62, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, -0.27 }
+colvars: Step 22, atoms_positions[size = 51] = { (  6.93692624954704e+00 , -5.52330095724236e-01 , -5.56142746693275e-01 ), (  6.13944807438661e+00 , -1.81349791614332e-01 ,  3.17911135101690e+00 ), (  5.23130648071420e+00 ,  3.57504698402741e+00 ,  2.91876106664987e+00 ), (  2.67724316859312e+00 ,  3.00710564945166e+00 , -9.96809435036511e-02 ), (  1.16638493571971e+00 ,  1.17059328374754e-01 ,  1.69969339103600e+00 ), (  8.40474011651061e-01 ,  1.98235339414393e+00 ,  5.02582499379831e+00 ), ( -1.51662307920245e+00 ,  4.53072479871976e+00 ,  3.42963791013140e+00 ), ( -3.77977090227983e+00 ,  1.80297019533497e+00 ,  2.00103128266615e+00 ), ( -3.68858938020335e+00 ,  5.71185724985555e-02 ,  5.44106122479227e+00 ), ( -4.80495334627875e+00 ,  3.22172961108294e+00 ,  7.25326380693817e+00 ), (  8.30819124245833e+00 ,  4.16417475787460e-02 , -7.40474698217961e-01 ), (  7.04381268842703e+00 , -2.05346209285297e+00 , -9.25823056925289e-01 ), (  6.17855179332584e+00 , -3.85211838386071e-01 ,  7.42949176483995e-01 ), (  4.96236137056383e+00 , -1.52251263556674e-01 ,  7.31246313239799e-01 ), (  6.83796788278979e+00 , -2.70547436959856e-01 ,  1.92502453824008e+00 ), (  7.07742880287553e+00 , -3.51058662138113e-01 ,  4.32006460998428e+00 ), (  5.30429558296127e+00 ,  1.08543648644419e+00 ,  3.34804397820439e+00 ), (  4.13259359087653e+00 ,  1.01866506872685e+00 ,  3.69292021345864e+00 ), (  5.82947456739328e+00 ,  2.25280302237787e+00 ,  2.98593459062089e+00 ), (  6.32091925024164e+00 ,  4.49808491286909e+00 ,  2.34331394212678e+00 ), (  3.87212705376473e+00 ,  3.69366379467365e+00 ,  2.04247662914385e+00 ), (  2.79023441587978e+00 ,  4.16528254429990e+00 ,  2.47604028230032e+00 ), (  3.94102776351030e+00 ,  3.23422299703997e+00 ,  7.29144223316100e-01 ), (  3.06448772972209e+00 ,  2.69261872389132e+00 , -1.51702258353943e+00 ), (  1.59205403978163e+00 ,  2.17408329137029e+00 ,  4.34149280329738e-01 ), (  3.73600478021092e-01 ,  2.59565179044381e+00 ,  5.02136347735474e-01 ), (  2.06149255708891e+00 ,  1.10072283123108e+00 ,  1.05957419904392e+00 ), (  2.04974209711811e+00 , -1.09734190374326e+00 ,  2.01595914666695e+00 ), (  5.65684489811316e-01 ,  6.14892523154908e-01 ,  2.95294328642499e+00 ), ( -5.92549085027869e-01 ,  3.50591672801086e-01 ,  3.16208145393380e+00 ), (  1.30926440979346e+00 ,  1.34785555992719e+00 ,  3.75817224091062e+00 ), (  2.09681047389937e+00 ,  2.70660962151185e+00 ,  5.69475856953233e+00 ), ( -3.38519310164484e-01 ,  2.91306593652128e+00 ,  4.96953005433034e+00 ), ( -1.12911811533403e+00 ,  3.06496889461249e+00 ,  5.88293282539498e+00 ), ( -5.21303970598241e-01 ,  3.52228286885226e+00 ,  3.84014795018007e+00 ), ( -7.00410655205485e-01 ,  5.41748422807318e+00 ,  2.46714445580589e+00 ), ( -2.75271620467150e+00 ,  3.90434349251085e+00 ,  2.88311172436244e+00 ), ( -3.81524327800776e+00 ,  4.52141547274619e+00 ,  2.81394250631913e+00 ), ( -2.63715667416963e+00 ,  2.66671660514651e+00 ,  2.38847967937619e+00 ), ( -3.38142398126157e+00 ,  8.84638843987716e-01 ,  8.63564356085663e-01 ), ( -4.31129133571147e+00 ,  1.06971825867019e+00 ,  3.21105050824305e+00 ), ( -5.49635790878409e+00 ,  8.04534957780669e-01 ,  3.33283357586958e+00 ), ( -3.36475912649722e+00 ,  6.99991140331617e-01 ,  4.20968388028405e+00 ), ( -2.39123986166852e+00 , -3.20694772050748e-01 ,  6.16685140323704e+00 ), ( -4.45956731599258e+00 ,  9.71021547276181e-01 ,  6.43725168233538e+00 ), ( -5.36209813390401e+00 ,  5.95874824941600e-01 ,  7.22151213537313e+00 ), ( -6.24970872547558e+00 ,  3.61710818046310e+00 ,  6.74372282955839e+00 ), ( -6.96561308753076e+00 ,  4.29799368486494e+00 ,  7.48516949688798e+00 ), ( -6.72563772065704e+00 ,  3.17578918285063e+00 ,  5.50799299498004e+00 ), ( -4.12334440481016e+00 ,  2.24407363656506e+00 ,  6.40011597125614e+00 ), ( -4.08115358507919e+00 ,  4.56422643834613e+00 ,  7.27873556455361e+00 ) }
+colvars: Step 22, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 22, atom_groups_ids[size = 0] = 
+colvars: Step 22, atom_groups_refcount[size = 0] = 
+colvars: Step 22, atom_groups_masses[size = 0] = 
+colvars: Step 22, atom_groups_charges[size = 0] = 
+colvars: Step 22, atom_groups_coms[size = 0] = 
+colvars: Step 22, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 22, volmaps_ids[size = 0] = 
+colvars: Step 22, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 22
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   [3/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = main, cvc = 0
+colvars:   [1/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = fitting, cvc = 0
+colvars:   Calculating colvar "main", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar "fitting", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:     Colvar component no. 1 within colvar "one" has value (  9.99751825801053e-01 ,  1.37668632596691e-02 ,  1.23305794072404e-02 , -1.24385326679425e-02 ).
+colvars:   Calculating gradients of colvar "one".
+colvars:     Calculating fit gradients.
+colvars:     Colvar component no. 1 within colvar "main" has value (  6.93692624954704e+00 , -5.52330095724236e-01 , -5.56142746693275e-01 ,  6.13944807438661e+00 , -1.81349791614332e-01 ,  3.17911135101690e+00 ,  5.23130648071420e+00 ,  3.57504698402741e+00 ,  2.91876106664987e+00 ,  2.67724316859312e+00 ,  3.00710564945166e+00 , -9.96809435036511e-02 ,  1.16638493571971e+00 ,  1.17059328374754e-01 ,  1.69969339103600e+00 ,  8.40474011651061e-01 ,  1.98235339414393e+00 ,  5.02582499379831e+00 , -1.51662307920245e+00 ,  4.53072479871976e+00 ,  3.42963791013140e+00 , -3.77977090227983e+00 ,  1.80297019533497e+00 ,  2.00103128266615e+00 , -3.68858938020335e+00 ,  5.71185724985555e-02 ,  5.44106122479227e+00 , -4.80495334627875e+00 ,  3.22172961108294e+00 ,  7.25326380693817e+00 ).
+colvars:   Calculating gradients of colvar "main".
+colvars:     Done calculating gradients of colvar "main".
+colvars:   Done calculating colvar "main".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Colvar component no. 1 within colvar "fitting" has value (  8.30819124245833e+00 ,  4.16417475787460e-02 , -7.40474698217961e-01 ,  6.93692624954704e+00 , -5.52330095724236e-01 , -5.56142746693275e-01 ,  7.04381268842703e+00 , -2.05346209285297e+00 , -9.25823056925289e-01 ,  6.17855179332584e+00 , -3.85211838386071e-01 ,  7.42949176483995e-01 ,  4.96236137056383e+00 , -1.52251263556674e-01 ,  7.31246313239799e-01 ,  6.83796788278979e+00 , -2.70547436959856e-01 ,  1.92502453824008e+00 ,  6.13944807438661e+00 , -1.81349791614332e-01 ,  3.17911135101690e+00 ,  7.07742880287553e+00 , -3.51058662138113e-01 ,  4.32006460998428e+00 ,  5.30429558296127e+00 ,  1.08543648644419e+00 ,  3.34804397820439e+00 ,  4.13259359087653e+00 ,  1.01866506872685e+00 ,  3.69292021345864e+00 ,  5.82947456739328e+00 ,  2.25280302237787e+00 ,  2.98593459062089e+00 ,  5.23130648071420e+00 ,  3.57504698402741e+00 ,  2.91876106664987e+00 ,  6.32091925024164e+00 ,  4.49808491286909e+00 ,  2.34331394212678e+00 ,  3.87212705376473e+00 ,  3.69366379467365e+00 ,  2.04247662914385e+00 ,  2.79023441587978e+00 ,  4.16528254429990e+00 ,  2.47604028230032e+00 ,  3.94102776351030e+00 ,  3.23422299703997e+00 ,  7.29144223316100e-01 ,  2.67724316859312e+00 ,  3.00710564945166e+00 , -9.96809435036511e-02 ,  3.06448772972209e+00 ,  2.69261872389132e+00 , -1.51702258353943e+00 ,  1.59205403978163e+00 ,  2.17408329137029e+00 ,  4.34149280329738e-01 ,  3.73600478021092e-01 ,  2.59565179044381e+00 ,  5.02136347735474e-01 ,  2.06149255708891e+00 ,  1.10072283123108e+00 ,  1.05957419904392e+00 ,  1.16638493571971e+00 ,  1.17059328374754e-01 ,  1.69969339103600e+00 ,  2.04974209711811e+00 , -1.09734190374326e+00 ,  2.01595914666695e+00 ,  5.65684489811316e-01 ,  6.14892523154908e-01 ,  2.95294328642499e+00 , -5.92549085027869e-01 ,  3.50591672801086e-01 ,  3.16208145393380e+00 ,  1.30926440979346e+00 ,  1.34785555992719e+00 ,  3.75817224091062e+00 ,  8.40474011651061e-01 ,  1.98235339414393e+00 ,  5.02582499379831e+00 ,  2.09681047389937e+00 ,  2.70660962151185e+00 ,  5.69475856953233e+00 , -3.38519310164484e-01 ,  2.91306593652128e+00 ,  4.96953005433034e+00 , -1.12911811533403e+00 ,  3.06496889461249e+00 ,  5.88293282539498e+00 , -5.21303970598241e-01 ,  3.52228286885226e+00 ,  3.84014795018007e+00 , -1.51662307920245e+00 ,  4.53072479871976e+00 ,  3.42963791013140e+00 , -7.00410655205485e-01 ,  5.41748422807318e+00 ,  2.46714445580589e+00 , -2.75271620467150e+00 ,  3.90434349251085e+00 ,  2.88311172436244e+00 , -3.81524327800776e+00 ,  4.52141547274619e+00 ,  2.81394250631913e+00 , -2.63715667416963e+00 ,  2.66671660514651e+00 ,  2.38847967937619e+00 , -3.77977090227983e+00 ,  1.80297019533497e+00 ,  2.00103128266615e+00 , -3.38142398126157e+00 ,  8.84638843987716e-01 ,  8.63564356085663e-01 , -4.31129133571147e+00 ,  1.06971825867019e+00 ,  3.21105050824305e+00 , -5.49635790878409e+00 ,  8.04534957780669e-01 ,  3.33283357586958e+00 , -3.36475912649722e+00 ,  6.99991140331617e-01 ,  4.20968388028405e+00 , -3.68858938020335e+00 ,  5.71185724985555e-02 ,  5.44106122479227e+00 , -2.39123986166852e+00 , -3.20694772050748e-01 ,  6.16685140323704e+00 , -4.45956731599258e+00 ,  9.71021547276181e-01 ,  6.43725168233538e+00 , -5.36209813390401e+00 ,  5.95874824941600e-01 ,  7.22151213537313e+00 , -6.24970872547558e+00 ,  3.61710818046310e+00 ,  6.74372282955839e+00 , -6.96561308753076e+00 ,  4.29799368486494e+00 ,  7.48516949688798e+00 , -6.72563772065704e+00 ,  3.17578918285063e+00 ,  5.50799299498004e+00 , -4.12334440481016e+00 ,  2.24407363656506e+00 ,  6.40011597125614e+00 , -4.80495334627875e+00 ,  3.22172961108294e+00 ,  7.25326380693817e+00 , -4.08115358507919e+00 ,  4.56422643834613e+00 ,  7.27873556455361e+00 ).
+colvars:   Calculating gradients of colvar "fitting".
+colvars:     Done calculating gradients of colvar "fitting".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:   Done calculating colvar "fitting".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value (  9.99751825801053e-01 ,  1.37668632596691e-02 ,  1.23305794072404e-02 , -1.24385326679425e-02 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "main"'s properties.
+colvars:   Colvar "main" has value (  6.93692624954704e+00 , -5.52330095724236e-01 , -5.56142746693275e-01 ,  6.13944807438661e+00 , -1.81349791614332e-01 ,  3.17911135101690e+00 ,  5.23130648071420e+00 ,  3.57504698402741e+00 ,  2.91876106664987e+00 ,  2.67724316859312e+00 ,  3.00710564945166e+00 , -9.96809435036511e-02 ,  1.16638493571971e+00 ,  1.17059328374754e-01 ,  1.69969339103600e+00 ,  8.40474011651061e-01 ,  1.98235339414393e+00 ,  5.02582499379831e+00 , -1.51662307920245e+00 ,  4.53072479871976e+00 ,  3.42963791013140e+00 , -3.77977090227983e+00 ,  1.80297019533497e+00 ,  2.00103128266615e+00 , -3.68858938020335e+00 ,  5.71185724985555e-02 ,  5.44106122479227e+00 , -4.80495334627875e+00 ,  3.22172961108294e+00 ,  7.25326380693817e+00 ).
+colvars:   Done calculating colvar "main"'s properties.
+colvars:   Calculating colvar "fitting"'s properties.
+colvars:   Colvar "fitting" has value (  8.30819124245833e+00 ,  4.16417475787460e-02 , -7.40474698217961e-01 ,  6.93692624954704e+00 , -5.52330095724236e-01 , -5.56142746693275e-01 ,  7.04381268842703e+00 , -2.05346209285297e+00 , -9.25823056925289e-01 ,  6.17855179332584e+00 , -3.85211838386071e-01 ,  7.42949176483995e-01 ,  4.96236137056383e+00 , -1.52251263556674e-01 ,  7.31246313239799e-01 ,  6.83796788278979e+00 , -2.70547436959856e-01 ,  1.92502453824008e+00 ,  6.13944807438661e+00 , -1.81349791614332e-01 ,  3.17911135101690e+00 ,  7.07742880287553e+00 , -3.51058662138113e-01 ,  4.32006460998428e+00 ,  5.30429558296127e+00 ,  1.08543648644419e+00 ,  3.34804397820439e+00 ,  4.13259359087653e+00 ,  1.01866506872685e+00 ,  3.69292021345864e+00 ,  5.82947456739328e+00 ,  2.25280302237787e+00 ,  2.98593459062089e+00 ,  5.23130648071420e+00 ,  3.57504698402741e+00 ,  2.91876106664987e+00 ,  6.32091925024164e+00 ,  4.49808491286909e+00 ,  2.34331394212678e+00 ,  3.87212705376473e+00 ,  3.69366379467365e+00 ,  2.04247662914385e+00 ,  2.79023441587978e+00 ,  4.16528254429990e+00 ,  2.47604028230032e+00 ,  3.94102776351030e+00 ,  3.23422299703997e+00 ,  7.29144223316100e-01 ,  2.67724316859312e+00 ,  3.00710564945166e+00 , -9.96809435036511e-02 ,  3.06448772972209e+00 ,  2.69261872389132e+00 , -1.51702258353943e+00 ,  1.59205403978163e+00 ,  2.17408329137029e+00 ,  4.34149280329738e-01 ,  3.73600478021092e-01 ,  2.59565179044381e+00 ,  5.02136347735474e-01 ,  2.06149255708891e+00 ,  1.10072283123108e+00 ,  1.05957419904392e+00 ,  1.16638493571971e+00 ,  1.17059328374754e-01 ,  1.69969339103600e+00 ,  2.04974209711811e+00 , -1.09734190374326e+00 ,  2.01595914666695e+00 ,  5.65684489811316e-01 ,  6.14892523154908e-01 ,  2.95294328642499e+00 , -5.92549085027869e-01 ,  3.50591672801086e-01 ,  3.16208145393380e+00 ,  1.30926440979346e+00 ,  1.34785555992719e+00 ,  3.75817224091062e+00 ,  8.40474011651061e-01 ,  1.98235339414393e+00 ,  5.02582499379831e+00 ,  2.09681047389937e+00 ,  2.70660962151185e+00 ,  5.69475856953233e+00 , -3.38519310164484e-01 ,  2.91306593652128e+00 ,  4.96953005433034e+00 , -1.12911811533403e+00 ,  3.06496889461249e+00 ,  5.88293282539498e+00 , -5.21303970598241e-01 ,  3.52228286885226e+00 ,  3.84014795018007e+00 , -1.51662307920245e+00 ,  4.53072479871976e+00 ,  3.42963791013140e+00 , -7.00410655205485e-01 ,  5.41748422807318e+00 ,  2.46714445580589e+00 , -2.75271620467150e+00 ,  3.90434349251085e+00 ,  2.88311172436244e+00 , -3.81524327800776e+00 ,  4.52141547274619e+00 ,  2.81394250631913e+00 , -2.63715667416963e+00 ,  2.66671660514651e+00 ,  2.38847967937619e+00 , -3.77977090227983e+00 ,  1.80297019533497e+00 ,  2.00103128266615e+00 , -3.38142398126157e+00 ,  8.84638843987716e-01 ,  8.63564356085663e-01 , -4.31129133571147e+00 ,  1.06971825867019e+00 ,  3.21105050824305e+00 , -5.49635790878409e+00 ,  8.04534957780669e-01 ,  3.33283357586958e+00 , -3.36475912649722e+00 ,  6.99991140331617e-01 ,  4.20968388028405e+00 , -3.68858938020335e+00 ,  5.71185724985555e-02 ,  5.44106122479227e+00 , -2.39123986166852e+00 , -3.20694772050748e-01 ,  6.16685140323704e+00 , -4.45956731599258e+00 ,  9.71021547276181e-01 ,  6.43725168233538e+00 , -5.36209813390401e+00 ,  5.95874824941600e-01 ,  7.22151213537313e+00 , -6.24970872547558e+00 ,  3.61710818046310e+00 ,  6.74372282955839e+00 , -6.96561308753076e+00 ,  4.29799368486494e+00 ,  7.48516949688798e+00 , -6.72563772065704e+00 ,  3.17578918285063e+00 ,  5.50799299498004e+00 , -4.12334440481016e+00 ,  2.24407363656506e+00 ,  6.40011597125614e+00 , -4.80495334627875e+00 ,  3.22172961108294e+00 ,  7.25326380693817e+00 , -4.08115358507919e+00 ,  4.56422643834613e+00 ,  7.27873556455361e+00 ).
+colvars:   Done calculating colvar "fitting"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( -0.225354 , 17.2172 , 17.2632 , 18.0562 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( -0.225354 , 17.2172 , 17.2632 , 18.0562 ) to colvar "one".
+colvars: Adding total bias energy: 11.5066
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "main".
+colvars:   Done updating colvar "main".
+colvars:   Updating colvar "fitting".
+colvars:   Done updating colvar "fitting".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( -0.225354 , 17.2172 , 17.2632 , 18.0562 )
+colvars:   Applying force on main group :
+colvars:   ( -0.0910113 , 0.385703 , -0.484216 )
+colvars:   ( 0.0153711 , 0.0381921 , -0.308315 )
+colvars:   ( -0.0461528 , 0.104985 , 0.0965041 )
+colvars:   ( -0.116762 , 0.311723 , 0.0700421 )
+colvars:   ( -0.02178 , 0.12007 , -0.220702 )
+colvars:   ( 0.0841964 , -0.226946 , -0.0423329 )
+colvars:   ( 0.00774329 , -0.10563 , 0.316076 )
+colvars:   ( -0.0496388 , 0.08362 , 0.214385 )
+colvars:   ( 0.0809445 , -0.235308 , 0.0239595 )
+colvars:   ( 0.13709 , -0.47641 , 0.334599 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.0246401 , -0.0995232 , 0.0961757 )
+colvars:   ( 0.0200273 , -0.0820288 , 0.0831474 )
+colvars:   ( 0.0266028 , -0.0973827 , 0.0597805 )
+colvars:   ( 0.0124446 , -0.0557661 , 0.0726477 )
+colvars:   ( 0.012586 , -0.0536567 , 0.0614702 )
+colvars:   ( 0.00560942 , -0.0349676 , 0.0757651 )
+colvars:   ( -0.00250328 , -0.00800591 , 0.0695056 )
+colvars:   ( -0.00860459 , 0.00980138 , 0.0756056 )
+colvars:   ( -0.00209115 , -0.00265596 , 0.0404196 )
+colvars:   ( -0.00577312 , 0.00991277 , 0.0361256 )
+colvars:   ( 0.00268564 , -0.0129349 , 0.0196168 )
+colvars:   ( 0.00400645 , -0.0105887 , -0.00883872 )
+colvars:   ( 0.00894926 , -0.022035 , -0.0268197 )
+colvars:   ( 0.0086628 , -0.0238294 , -0.0150229 )
+colvars:   ( 0.0065355 , -0.0135936 , -0.0305178 )
+colvars:   ( 0.0150234 , -0.0467916 , -0.00213659 )
+colvars:   ( 0.0197332 , -0.0609807 , -0.00490641 )
+colvars:   ( 0.0276867 , -0.0888011 , 0.00730219 )
+colvars:   ( 0.0143268 , -0.047106 , 0.00883198 )
+colvars:   ( 0.0142743 , -0.0442983 , -0.00273019 )
+colvars:   ( 0.00937682 , -0.0372105 , 0.033698 )
+colvars:   ( 0.00324329 , -0.0212559 , 0.0483485 )
+colvars:   ( -0.000707235 , -0.0153122 , 0.0767431 )
+colvars:   ( -0.00372065 , 0.00415795 , 0.033043 )
+colvars:   ( -0.00577859 , 0.0112068 , 0.0305384 )
+colvars:   ( -0.00729073 , 0.0180251 , 0.0215266 )
+colvars:   ( -0.0133273 , 0.0410107 , 0.00407599 )
+colvars:   ( -0.0163684 , 0.0523585 , -0.0037016 )
+colvars:   ( -0.00982031 , 0.0358787 , -0.0217631 )
+colvars:   ( -0.0138622 , 0.0501466 , -0.0285365 )
+colvars:   ( -0.00206812 , 0.0148532 , -0.0365148 )
+colvars:   ( 0.00225301 , 0.00672729 , -0.0604641 )
+colvars:   ( 0.0104701 , -0.016146 , -0.0735332 )
+colvars:   ( 0.00431059 , -0.00109532 , -0.0545688 )
+colvars:   ( 0.00327088 , 0.00570774 , -0.0700198 )
+colvars:   ( 0.00712165 , -0.0151947 , -0.0315836 )
+colvars:   ( 0.00863873 , -0.0220654 , -0.0224102 )
+colvars:   ( 0.0131909 , -0.041895 , 0.00167184 )
+colvars:   ( 0.000564699 , 0.0014185 , -0.0139837 )
+colvars:   ( 0.000500837 , 0.0029628 , -0.0198619 )
+colvars:   ( -0.00647952 , 0.0204158 , -0.000106 )
+colvars:   ( -0.014674 , 0.0443753 , 0.00789855 )
+colvars:   ( -0.0205232 , 0.0579499 , 0.0290487 )
+colvars:   ( -0.0189757 , 0.0633572 , -0.0159251 )
+colvars:   ( -0.0226787 , 0.0753225 , -0.0172892 )
+colvars:   ( -0.0169819 , 0.0724463 , -0.0831542 )
+colvars:   ( -0.0201146 , 0.0866349 , -0.102101 )
+colvars:   ( -0.00868627 , 0.0463831 , -0.0833457 )
+colvars:   ( -0.0186738 , 0.0668192 , -0.0352312 )
+colvars:   ( -0.0224593 , 0.0841331 , -0.0588629 )
+colvars:   ( -0.0245733 , 0.0931158 , -0.0690579 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 22.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: colvarmodule::end_of_step(), step = 22.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "main".
+colvars:   End of step for colvar "fitting".
+colvars: ----------------------------------------------------------------------
+colvars: Step 22, atoms_new_colvar_forces = { ( -7.09839898778747e-02 ,  3.03674063527600e-01 , -4.01068648115013e-01 ), (  1.28677757638464e-02 ,  3.01861976186925e-02 , -2.38809348309205e-01 ), ( -4.21463674859759e-02 ,  9.43967829010162e-02 ,  8.76653672693451e-02 ), ( -9.70292248461031e-02 ,  2.50742449438027e-01 ,  6.51357190727135e-02 ), ( -1.85367305319293e-02 ,  9.88144120703525e-02 , -1.72353345630284e-01 ), (  7.08691073007723e-02 , -1.85935576884941e-01 , -3.82568663452623e-02 ), (  9.99629817433111e-03 , -9.89023847961850e-02 ,  2.55611691378657e-01 ), ( -4.10000890482683e-02 ,  6.15546231916445e-02 ,  1.91974826016933e-01 ), (  6.62704276258435e-02 , -1.90932830035544e-01 ,  3.18580020079369e-02 ), (  1.14630750534917e-01 , -3.92276752466799e-01 ,  2.75736313750346e-01 ), (  2.46401348458040e-02 , -9.95231922332751e-02 ,  9.61756954601184e-02 ), (  2.66028495666390e-02 , -9.73827270437477e-02 ,  5.97805459313105e-02 ), (  1.24445918472298e-02 , -5.57660823956985e-02 ,  7.26477167044874e-02 ), (  1.25859818519026e-02 , -5.36566849366139e-02 ,  6.14702165822491e-02 ), (  5.60941666979545e-03 , -3.49676476401050e-02 ,  7.57650503878028e-02 ), ( -8.60459043493705e-03 ,  9.80137872000444e-03 ,  7.56056143106272e-02 ), ( -2.09115201198730e-03 , -2.65595958743230e-03 ,  4.04196007616605e-02 ), ( -5.77311642017531e-03 ,  9.91276524030938e-03 ,  3.61256035860894e-02 ), (  2.68564234612566e-03 , -1.29349024719858e-02 ,  1.96168163142232e-02 ), (  8.94925864416898e-03 , -2.20349749067143e-02 , -2.68197445771304e-02 ), (  8.66280149401487e-03 , -2.38293607684870e-02 , -1.50229481919147e-02 ), (  6.53549642564500e-03 , -1.35935670322821e-02 , -3.05178145405584e-02 ), (  1.50234208571289e-02 , -4.67916092089626e-02 , -2.13659458865097e-03 ), (  2.76867464932989e-02 , -8.88011036791123e-02 ,  7.30219119954995e-03 ), (  1.43268298943310e-02 , -4.71060008041501e-02 ,  8.83198042196748e-03 ), (  1.42742680267957e-02 , -4.42983138073421e-02 , -2.73019093925148e-03 ), (  9.37682487194691e-03 , -3.72105131562461e-02 ,  3.36980129801635e-02 ), ( -7.07234928782566e-04 , -1.53121732294138e-02 ,  7.67431469878513e-02 ), ( -3.72064813930677e-03 ,  4.15794740228742e-03 ,  3.30429937869084e-02 ), ( -5.77858592433564e-03 ,  1.12068079161518e-02 ,  3.05383925376817e-02 ), ( -7.29072954144173e-03 ,  1.80250877442325e-02 ,  2.15265738678377e-02 ), ( -1.63683809363363e-02 ,  5.23584897961350e-02 , -3.70159935424319e-03 ), ( -9.82031195706152e-03 ,  3.58787450236741e-02 , -2.17630809852663e-02 ), ( -1.38621548995544e-02 ,  5.01466473790396e-02 , -2.85364839098933e-02 ), ( -2.06812117531274e-03 ,  1.48531610368221e-02 , -3.65147867450562e-02 ), (  1.04701424349007e-02 , -1.61460182290016e-02 , -7.35332062826640e-02 ), (  4.31059150250448e-03 , -1.09531770379864e-03 , -5.45687792002220e-02 ), (  3.27087578265066e-03 ,  5.70773713995559e-03 , -7.00198422700665e-02 ), (  7.12165311897482e-03 , -1.51946850165027e-02 , -3.15836085513172e-02 ), (  1.31909349580735e-02 , -4.18949630055120e-02 ,  1.67183642219021e-03 ), (  5.64699401698964e-04 ,  1.41850132131443e-03 , -1.39836938535898e-02 ), (  5.00837441822996e-04 ,  2.96280077134346e-03 , -1.98618599951807e-02 ), ( -6.47952298250981e-03 ,  2.04157888640752e-02 , -1.05999642867301e-04 ), ( -2.05232494824155e-02 ,  5.79498507924876e-02 ,  2.90487025878773e-02 ), ( -1.89756580163051e-02 ,  6.33571912361919e-02 , -1.59250752374072e-02 ), ( -2.26786531673934e-02 ,  7.53225391086036e-02 , -1.72891702626615e-02 ), ( -1.69818816397503e-02 ,  7.24462974551711e-02 , -8.31541664771447e-02 ), ( -2.01145633252694e-02 ,  8.66349326960424e-02 , -1.02100887695110e-01 ), ( -8.68627168332183e-03 ,  4.63831438807107e-02 , -8.33457370302980e-02 ), ( -1.86738034866789e-02 ,  6.68192172662539e-02 , -3.52312486009206e-02 ), ( -2.45733259321368e-02 ,  9.31157815017150e-02 , -6.90578829953477e-02 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 22, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 22, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: getnumatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: Executing script function "cv_getnumatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: getnumactiveatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: Executing script function "cv_getnumactiveatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: getnumactiveatomgroups
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: Executing script function "cv_getnumactiveatomgroups"
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 23
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 23, atoms_ids[size = 51] = { 3, 13, 23, 33, 43, 53, 63, 73, 83, 98, 0, 5, 9, 10, 11, 15, 19, 20, 21, 25, 29, 30, 31, 35, 39, 40, 41, 45, 49, 50, 51, 55, 59, 60, 61, 65, 69, 70, 71, 75, 79, 80, 81, 85, 89, 90, 91, 92, 93, 96, 100 }
+colvars: Step 23, atoms_refcount[size = 51] = { 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2 }
+colvars: Step 23, atoms_masses[size = 51] = { 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011 }
+colvars: Step 23, atoms_charges[size = 51] = { -0.1, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, -0.62, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, -0.27 }
+colvars: Step 23, atoms_positions[size = 51] = { (  6.92686289199743e+00 , -5.54415438918252e-01 , -5.49014882438513e-01 ), (  6.13060921896608e+00 , -1.89062232715222e-01 ,  3.17330313438412e+00 ), (  5.22509289021225e+00 ,  3.57335515036696e+00 ,  2.91680227337450e+00 ), (  2.68761705478146e+00 ,  3.01026776527402e+00 , -9.67979046711578e-02 ), (  1.16726272428891e+00 ,  1.16807904656177e-01 ,  1.70043882774388e+00 ), (  8.40499861109137e-01 ,  1.98326680504138e+00 ,  5.02624171448680e+00 ), ( -1.51391477483970e+00 ,  4.52536203704104e+00 ,  3.42386890523466e+00 ), ( -3.78251425352264e+00 ,  1.80525412062537e+00 ,  2.00226186579199e+00 ), ( -3.68392264400780e+00 ,  6.26974696338538e-02 ,  5.44598583975169e+00 ), ( -4.80511720428680e+00 ,  3.23056482649072e+00 ,  7.25680313213883e+00 ), (  8.30718417264284e+00 ,  4.16871718453483e-02 , -7.36909671849631e-01 ), (  7.03986615725344e+00 , -2.05488332731408e+00 , -9.21102657855442e-01 ), (  6.18124903477374e+00 , -3.88383970664949e-01 ,  7.51168826297644e-01 ), (  4.95735596178915e+00 , -1.48993083319897e-01 ,  7.33145442690221e-01 ), (  6.83148904580529e+00 , -2.72841715052572e-01 ,  1.93334265972718e+00 ), (  7.08092425916463e+00 , -3.49233368017395e-01 ,  4.32677839592918e+00 ), (  5.30637332582840e+00 ,  1.08164781898213e+00 ,  3.35033311370486e+00 ), (  4.13210066506290e+00 ,  1.01649605106676e+00 ,  3.69932441678733e+00 ), (  5.82688480149976e+00 ,  2.25321473068541e+00 ,  2.98407632497523e+00 ), (  6.31999448897833e+00 ,  4.49663584938670e+00 ,  2.33343247619153e+00 ), (  3.86824967879405e+00 ,  3.68702907349141e+00 ,  2.04145655226949e+00 ), (  2.79078148468506e+00 ,  4.16701485782358e+00 ,  2.47059950031024e+00 ), (  3.94016415239703e+00 ,  3.23074891589654e+00 ,  7.29032916424395e-01 ), (  3.07139729260048e+00 ,  2.68616440164051e+00 , -1.51968634013069e+00 ), (  1.58646260739470e+00 ,  2.17112803857450e+00 ,  4.30318724403275e-01 ), (  3.73844471878330e-01 ,  2.60158403745825e+00 ,  4.97622603005500e-01 ), (  2.06733243661802e+00 ,  1.11441383714785e+00 ,  1.05481238848455e+00 ), (  2.05367154256738e+00 , -1.09520468379986e+00 ,  2.01927868883702e+00 ), (  5.67604086192743e-01 ,  6.16227997677166e-01 ,  2.95735789157109e+00 ), ( -5.88976821904031e-01 ,  3.51140926652656e-01 ,  3.16276574530848e+00 ), (  1.30549157939399e+00 ,  1.34999365183146e+00 ,  3.75155290052027e+00 ), (  2.10318795658565e+00 ,  2.71516876902028e+00 ,  5.70077200183844e+00 ), ( -3.40304593402406e-01 ,  2.91192872010019e+00 ,  4.97014133609066e+00 ), ( -1.12575479275189e+00 ,  3.06579196236028e+00 ,  5.88083881477434e+00 ), ( -5.25984704448459e-01 ,  3.51792153243344e+00 ,  3.83541049993022e+00 ), ( -7.02231447313351e-01 ,  5.41918282382161e+00 ,  2.46848873178974e+00 ), ( -2.74956688054334e+00 ,  3.91248552352833e+00 ,  2.87499367666642e+00 ), ( -3.81413366211555e+00 ,  4.52688991371594e+00 ,  2.81361520701592e+00 ), ( -2.64383741247041e+00 ,  2.66163241306205e+00 ,  2.38216775483745e+00 ), ( -3.37775868153243e+00 ,  8.82865051937304e-01 ,  8.57445534910989e-01 ), ( -4.30306801891743e+00 ,  1.06837176799812e+00 ,  3.21190357529774e+00 ), ( -5.49492444448199e+00 ,  7.97432599055719e-01 ,  3.33390372725479e+00 ), ( -3.36426952968806e+00 ,  7.04523716016644e-01 ,  4.20843379224977e+00 ), ( -2.39140303069694e+00 , -3.22564541882353e-01 ,  6.16358793333041e+00 ), ( -4.45999983078115e+00 ,  9.61766391199147e-01 ,  6.43487752303019e+00 ), ( -5.36323713526065e+00 ,  5.94170976831314e-01 ,  7.22136731745224e+00 ), ( -6.25810757127878e+00 ,  3.62181093943853e+00 ,  6.74721925546691e+00 ), ( -6.96891477435023e+00 ,  4.29754951577123e+00 ,  7.48903265085458e+00 ), ( -6.71619957270996e+00 ,  3.17253905665998e+00 ,  5.50863152034551e+00 ), ( -4.12060645379579e+00 ,  2.24436729935346e+00 ,  6.39632555906020e+00 ), ( -4.07347802051587e+00 ,  4.55870682595936e+00 ,  7.27666822909375e+00 ) }
+colvars: Step 23, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 23, atom_groups_ids[size = 0] = 
+colvars: Step 23, atom_groups_refcount[size = 0] = 
+colvars: Step 23, atom_groups_masses[size = 0] = 
+colvars: Step 23, atom_groups_charges[size = 0] = 
+colvars: Step 23, atom_groups_coms[size = 0] = 
+colvars: Step 23, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 23, volmaps_ids[size = 0] = 
+colvars: Step 23, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 23
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   [3/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = fitting, cvc = 0
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar "fitting", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   [1/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = main, cvc = 0
+colvars:   Calculating colvar "main", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:     Colvar component no. 1 within colvar "main" has value (  6.92686289199743e+00 , -5.54415438918252e-01 , -5.49014882438513e-01 ,  6.13060921896608e+00 , -1.89062232715222e-01 ,  3.17330313438412e+00 ,  5.22509289021225e+00 ,  3.57335515036696e+00 ,  2.91680227337450e+00 ,  2.68761705478146e+00 ,  3.01026776527402e+00 , -9.67979046711578e-02 ,  1.16726272428891e+00 ,  1.16807904656177e-01 ,  1.70043882774388e+00 ,  8.40499861109137e-01 ,  1.98326680504138e+00 ,  5.02624171448680e+00 , -1.51391477483970e+00 ,  4.52536203704104e+00 ,  3.42386890523466e+00 , -3.78251425352264e+00 ,  1.80525412062537e+00 ,  2.00226186579199e+00 , -3.68392264400780e+00 ,  6.26974696338538e-02 ,  5.44598583975169e+00 , -4.80511720428680e+00 ,  3.23056482649072e+00 ,  7.25680313213883e+00 ).
+colvars:   Calculating gradients of colvar "main".
+colvars:     Done calculating gradients of colvar "main".
+colvars:   Done calculating colvar "main".
+colvars:     Colvar component no. 1 within colvar "one" has value (  9.99745388099365e-01 ,  1.37442866979632e-02 ,  1.25428583509018e-02 , -1.27644138762383e-02 ).
+colvars:   Calculating gradients of colvar "one".
+colvars:     Calculating fit gradients.
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Colvar component no. 1 within colvar "fitting" has value (  8.30718417264284e+00 ,  4.16871718453483e-02 , -7.36909671849631e-01 ,  6.92686289199743e+00 , -5.54415438918252e-01 , -5.49014882438513e-01 ,  7.03986615725344e+00 , -2.05488332731408e+00 , -9.21102657855442e-01 ,  6.18124903477374e+00 , -3.88383970664949e-01 ,  7.51168826297644e-01 ,  4.95735596178915e+00 , -1.48993083319897e-01 ,  7.33145442690221e-01 ,  6.83148904580529e+00 , -2.72841715052572e-01 ,  1.93334265972718e+00 ,  6.13060921896608e+00 , -1.89062232715222e-01 ,  3.17330313438412e+00 ,  7.08092425916463e+00 , -3.49233368017395e-01 ,  4.32677839592918e+00 ,  5.30637332582840e+00 ,  1.08164781898213e+00 ,  3.35033311370486e+00 ,  4.13210066506290e+00 ,  1.01649605106676e+00 ,  3.69932441678733e+00 ,  5.82688480149976e+00 ,  2.25321473068541e+00 ,  2.98407632497523e+00 ,  5.22509289021225e+00 ,  3.57335515036696e+00 ,  2.91680227337450e+00 ,  6.31999448897833e+00 ,  4.49663584938670e+00 ,  2.33343247619153e+00 ,  3.86824967879405e+00 ,  3.68702907349141e+00 ,  2.04145655226949e+00 ,  2.79078148468506e+00 ,  4.16701485782358e+00 ,  2.47059950031024e+00 ,  3.94016415239703e+00 ,  3.23074891589654e+00 ,  7.29032916424395e-01 ,  2.68761705478146e+00 ,  3.01026776527402e+00 , -9.67979046711578e-02 ,  3.07139729260048e+00 ,  2.68616440164051e+00 , -1.51968634013069e+00 ,  1.58646260739470e+00 ,  2.17112803857450e+00 ,  4.30318724403275e-01 ,  3.73844471878330e-01 ,  2.60158403745825e+00 ,  4.97622603005500e-01 ,  2.06733243661802e+00 ,  1.11441383714785e+00 ,  1.05481238848455e+00 ,  1.16726272428891e+00 ,  1.16807904656177e-01 ,  1.70043882774388e+00 ,  2.05367154256738e+00 , -1.09520468379986e+00 ,  2.01927868883702e+00 ,  5.67604086192743e-01 ,  6.16227997677166e-01 ,  2.95735789157109e+00 , -5.88976821904031e-01 ,  3.51140926652656e-01 ,  3.16276574530848e+00 ,  1.30549157939399e+00 ,  1.34999365183146e+00 ,  3.75155290052027e+00 ,  8.40499861109137e-01 ,  1.98326680504138e+00 ,  5.02624171448680e+00 ,  2.10318795658565e+00 ,  2.71516876902028e+00 ,  5.70077200183844e+00 , -3.40304593402406e-01 ,  2.91192872010019e+00 ,  4.97014133609066e+00 , -1.12575479275189e+00 ,  3.06579196236028e+00 ,  5.88083881477434e+00 , -5.25984704448459e-01 ,  3.51792153243344e+00 ,  3.83541049993022e+00 , -1.51391477483970e+00 ,  4.52536203704104e+00 ,  3.42386890523466e+00 , -7.02231447313351e-01 ,  5.41918282382161e+00 ,  2.46848873178974e+00 , -2.74956688054334e+00 ,  3.91248552352833e+00 ,  2.87499367666642e+00 , -3.81413366211555e+00 ,  4.52688991371594e+00 ,  2.81361520701592e+00 , -2.64383741247041e+00 ,  2.66163241306205e+00 ,  2.38216775483745e+00 , -3.78251425352264e+00 ,  1.80525412062537e+00 ,  2.00226186579199e+00 , -3.37775868153243e+00 ,  8.82865051937304e-01 ,  8.57445534910989e-01 , -4.30306801891743e+00 ,  1.06837176799812e+00 ,  3.21190357529774e+00 , -5.49492444448199e+00 ,  7.97432599055719e-01 ,  3.33390372725479e+00 , -3.36426952968806e+00 ,  7.04523716016644e-01 ,  4.20843379224977e+00 , -3.68392264400780e+00 ,  6.26974696338538e-02 ,  5.44598583975169e+00 , -2.39140303069694e+00 , -3.22564541882353e-01 ,  6.16358793333041e+00 , -4.45999983078115e+00 ,  9.61766391199147e-01 ,  6.43487752303019e+00 , -5.36323713526065e+00 ,  5.94170976831314e-01 ,  7.22136731745224e+00 , -6.25810757127878e+00 ,  3.62181093943853e+00 ,  6.74721925546691e+00 , -6.96891477435023e+00 ,  4.29754951577123e+00 ,  7.48903265085458e+00 , -6.71619957270996e+00 ,  3.17253905665998e+00 ,  5.50863152034551e+00 , -4.12060645379579e+00 ,  2.24436729935346e+00 ,  6.39632555906020e+00 , -4.80511720428680e+00 ,  3.23056482649072e+00 ,  7.25680313213883e+00 , -4.07347802051587e+00 ,  4.55870682595936e+00 ,  7.27666822909375e+00 ).
+colvars:   Calculating gradients of colvar "fitting".
+colvars:     Done calculating gradients of colvar "fitting".
+colvars:   Done calculating colvar "fitting".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value (  9.99745388099365e-01 ,  1.37442866979632e-02 ,  1.25428583509018e-02 , -1.27644138762383e-02 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "main"'s properties.
+colvars:   Colvar "main" has value (  6.92686289199743e+00 , -5.54415438918252e-01 , -5.49014882438513e-01 ,  6.13060921896608e+00 , -1.89062232715222e-01 ,  3.17330313438412e+00 ,  5.22509289021225e+00 ,  3.57335515036696e+00 ,  2.91680227337450e+00 ,  2.68761705478146e+00 ,  3.01026776527402e+00 , -9.67979046711578e-02 ,  1.16726272428891e+00 ,  1.16807904656177e-01 ,  1.70043882774388e+00 ,  8.40499861109137e-01 ,  1.98326680504138e+00 ,  5.02624171448680e+00 , -1.51391477483970e+00 ,  4.52536203704104e+00 ,  3.42386890523466e+00 , -3.78251425352264e+00 ,  1.80525412062537e+00 ,  2.00226186579199e+00 , -3.68392264400780e+00 ,  6.26974696338538e-02 ,  5.44598583975169e+00 , -4.80511720428680e+00 ,  3.23056482649072e+00 ,  7.25680313213883e+00 ).
+colvars:   Done calculating colvar "main"'s properties.
+colvars:   Calculating colvar "fitting"'s properties.
+colvars:   Colvar "fitting" has value (  8.30718417264284e+00 ,  4.16871718453483e-02 , -7.36909671849631e-01 ,  6.92686289199743e+00 , -5.54415438918252e-01 , -5.49014882438513e-01 ,  7.03986615725344e+00 , -2.05488332731408e+00 , -9.21102657855442e-01 ,  6.18124903477374e+00 , -3.88383970664949e-01 ,  7.51168826297644e-01 ,  4.95735596178915e+00 , -1.48993083319897e-01 ,  7.33145442690221e-01 ,  6.83148904580529e+00 , -2.72841715052572e-01 ,  1.93334265972718e+00 ,  6.13060921896608e+00 , -1.89062232715222e-01 ,  3.17330313438412e+00 ,  7.08092425916463e+00 , -3.49233368017395e-01 ,  4.32677839592918e+00 ,  5.30637332582840e+00 ,  1.08164781898213e+00 ,  3.35033311370486e+00 ,  4.13210066506290e+00 ,  1.01649605106676e+00 ,  3.69932441678733e+00 ,  5.82688480149976e+00 ,  2.25321473068541e+00 ,  2.98407632497523e+00 ,  5.22509289021225e+00 ,  3.57335515036696e+00 ,  2.91680227337450e+00 ,  6.31999448897833e+00 ,  4.49663584938670e+00 ,  2.33343247619153e+00 ,  3.86824967879405e+00 ,  3.68702907349141e+00 ,  2.04145655226949e+00 ,  2.79078148468506e+00 ,  4.16701485782358e+00 ,  2.47059950031024e+00 ,  3.94016415239703e+00 ,  3.23074891589654e+00 ,  7.29032916424395e-01 ,  2.68761705478146e+00 ,  3.01026776527402e+00 , -9.67979046711578e-02 ,  3.07139729260048e+00 ,  2.68616440164051e+00 , -1.51968634013069e+00 ,  1.58646260739470e+00 ,  2.17112803857450e+00 ,  4.30318724403275e-01 ,  3.73844471878330e-01 ,  2.60158403745825e+00 ,  4.97622603005500e-01 ,  2.06733243661802e+00 ,  1.11441383714785e+00 ,  1.05481238848455e+00 ,  1.16726272428891e+00 ,  1.16807904656177e-01 ,  1.70043882774388e+00 ,  2.05367154256738e+00 , -1.09520468379986e+00 ,  2.01927868883702e+00 ,  5.67604086192743e-01 ,  6.16227997677166e-01 ,  2.95735789157109e+00 , -5.88976821904031e-01 ,  3.51140926652656e-01 ,  3.16276574530848e+00 ,  1.30549157939399e+00 ,  1.34999365183146e+00 ,  3.75155290052027e+00 ,  8.40499861109137e-01 ,  1.98326680504138e+00 ,  5.02624171448680e+00 ,  2.10318795658565e+00 ,  2.71516876902028e+00 ,  5.70077200183844e+00 , -3.40304593402406e-01 ,  2.91192872010019e+00 ,  4.97014133609066e+00 , -1.12575479275189e+00 ,  3.06579196236028e+00 ,  5.88083881477434e+00 , -5.25984704448459e-01 ,  3.51792153243344e+00 ,  3.83541049993022e+00 , -1.51391477483970e+00 ,  4.52536203704104e+00 ,  3.42386890523466e+00 , -7.02231447313351e-01 ,  5.41918282382161e+00 ,  2.46848873178974e+00 , -2.74956688054334e+00 ,  3.91248552352833e+00 ,  2.87499367666642e+00 , -3.81413366211555e+00 ,  4.52688991371594e+00 ,  2.81361520701592e+00 , -2.64383741247041e+00 ,  2.66163241306205e+00 ,  2.38216775483745e+00 , -3.78251425352264e+00 ,  1.80525412062537e+00 ,  2.00226186579199e+00 , -3.37775868153243e+00 ,  8.82865051937304e-01 ,  8.57445534910989e-01 , -4.30306801891743e+00 ,  1.06837176799812e+00 ,  3.21190357529774e+00 , -5.49492444448199e+00 ,  7.97432599055719e-01 ,  3.33390372725479e+00 , -3.36426952968806e+00 ,  7.04523716016644e-01 ,  4.20843379224977e+00 , -3.68392264400780e+00 ,  6.26974696338538e-02 ,  5.44598583975169e+00 , -2.39140303069694e+00 , -3.22564541882353e-01 ,  6.16358793333041e+00 , -4.45999983078115e+00 ,  9.61766391199147e-01 ,  6.43487752303019e+00 , -5.36323713526065e+00 ,  5.94170976831314e-01 ,  7.22136731745224e+00 , -6.25810757127878e+00 ,  3.62181093943853e+00 ,  6.74721925546691e+00 , -6.96891477435023e+00 ,  4.29754951577123e+00 ,  7.48903265085458e+00 , -6.71619957270996e+00 ,  3.17253905665998e+00 ,  5.50863152034551e+00 , -4.12060645379579e+00 ,  2.24436729935346e+00 ,  6.39632555906020e+00 , -4.80511720428680e+00 ,  3.23056482649072e+00 ,  7.25680313213883e+00 , -4.07347802051587e+00 ,  4.55870682595936e+00 ,  7.27666822909375e+00 ).
+colvars:   Done calculating colvar "fitting"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( -0.222545 , 17.2183 , 17.2568 , 18.067 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( -0.222545 , 17.2183 , 17.2568 , 18.067 ) to colvar "one".
+colvars: Adding total bias energy: 11.5092
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "main".
+colvars:   Done updating colvar "main".
+colvars:   Updating colvar "fitting".
+colvars:   Done updating colvar "fitting".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( -0.222545 , 17.2183 , 17.2568 , 18.067 )
+colvars:   Applying force on main group :
+colvars:   ( -0.0908201 , 0.385714 , -0.484446 )
+colvars:   ( 0.0154006 , 0.0383537 , -0.308467 )
+colvars:   ( -0.04622 , 0.105257 , 0.0961868 )
+colvars:   ( -0.116708 , 0.311748 , 0.0698151 )
+colvars:   ( -0.0216711 , 0.119944 , -0.220652 )
+colvars:   ( 0.0841413 , -0.226914 , -0.042213 )
+colvars:   ( 0.00763224 , -0.105555 , 0.316058 )
+colvars:   ( -0.0496109 , 0.0834271 , 0.214493 )
+colvars:   ( 0.080944 , -0.235538 , 0.0243166 )
+colvars:   ( 0.136912 , -0.476435 , 0.334909 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.0246097 , -0.0995472 , 0.0962325 )
+colvars:   ( 0.0200032 , -0.0820492 , 0.0831831 )
+colvars:   ( 0.0265801 , -0.0974225 , 0.059807 )
+colvars:   ( 0.0124268 , -0.0557747 , 0.0726714 )
+colvars:   ( 0.0125693 , -0.0536673 , 0.061496 )
+colvars:   ( 0.00559595 , -0.0349639 , 0.0757754 )
+colvars:   ( -0.00251088 , -0.00798848 , 0.0695044 )
+colvars:   ( -0.00860853 , 0.00983018 , 0.0755907 )
+colvars:   ( -0.00209371 , -0.00264664 , 0.0404063 )
+colvars:   ( -0.00577354 , 0.00992899 , 0.0361127 )
+colvars:   ( 0.00268496 , -0.012941 , 0.019593 )
+colvars:   ( 0.00401022 , -0.0106045 , -0.00887379 )
+colvars:   ( 0.00895464 , -0.0220662 , -0.0268667 )
+colvars:   ( 0.0086637 , -0.0238537 , -0.0150453 )
+colvars:   ( 0.00653999 , -0.0136172 , -0.0305456 )
+colvars:   ( 0.0150176 , -0.0468238 , -0.00214131 )
+colvars:   ( 0.0197239 , -0.0610207 , -0.00489711 )
+colvars:   ( 0.0276703 , -0.0888527 , 0.00732764 )
+colvars:   ( 0.014317 , -0.0471309 , 0.00885057 )
+colvars:   ( 0.0142657 , -0.0443249 , -0.00271007 )
+colvars:   ( 0.00936529 , -0.0372197 , 0.0337223 )
+colvars:   ( 0.0032317 , -0.0212485 , 0.0483801 )
+colvars:   ( -0.000721504 , -0.0152905 , 0.0767811 )
+colvars:   ( -0.00372528 , 0.00417433 , 0.0330594 )
+colvars:   ( -0.00578257 , 0.0112278 , 0.0305594 )
+colvars:   ( -0.00728994 , 0.0180436 , 0.0215242 )
+colvars:   ( -0.0133196 , 0.0410358 , 0.0040572 )
+colvars:   ( -0.0163559 , 0.0523853 , -0.00373915 )
+colvars:   ( -0.00981031 , 0.0358913 , -0.0217857 )
+colvars:   ( -0.0138492 , 0.050166 , -0.0285613 )
+colvars:   ( -0.00205963 , 0.014847 , -0.0365379 )
+colvars:   ( 0.00226292 , 0.00670751 , -0.0604894 )
+colvars:   ( 0.0104783 , -0.0161855 , -0.0735606 )
+colvars:   ( 0.0043167 , -0.00111542 , -0.0545772 )
+colvars:   ( 0.00327983 , 0.00568646 , -0.0700315 )
+colvars:   ( 0.00712124 , -0.0152133 , -0.0315734 )
+colvars:   ( 0.0086343 , -0.0220826 , -0.0223829 )
+colvars:   ( 0.013179 , -0.0419141 , 0.00171796 )
+colvars:   ( 0.000562737 , 0.00141951 , -0.013956 )
+colvars:   ( 0.000498954 , 0.00296383 , -0.0198286 )
+colvars:   ( -0.00647935 , 0.0204328 , -8.44655e-05 )
+colvars:   ( -0.0146711 , 0.0444104 , 0.00791859 )
+colvars:   ( -0.0205201 , 0.0580004 , 0.0290662 )
+colvars:   ( -0.0189656 , 0.0633941 , -0.0159219 )
+colvars:   ( -0.0226671 , 0.0753672 , -0.0172837 )
+colvars:   ( -0.0169597 , 0.0724611 , -0.0831859 )
+colvars:   ( -0.0200871 , 0.0866508 , -0.102144 )
+colvars:   ( -0.00866934 , 0.0463829 , -0.083365 )
+colvars:   ( -0.0186592 , 0.066849 , -0.0352456 )
+colvars:   ( -0.0224379 , 0.0841636 , -0.0588943 )
+colvars:   ( -0.0245472 , 0.0931456 , -0.0691082 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 23.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: colvarmodule::end_of_step(), step = 23.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "main".
+colvars:   End of step for colvar "fitting".
+colvars: ----------------------------------------------------------------------
+colvars: Step 23, atoms_new_colvar_forces = { ( -7.08168814937949e-02 ,  3.03664452472894e-01 , -4.01263051701775e-01 ), (  1.28897282159372e-02 ,  3.03652461049390e-02 , -2.38962907009597e-01 ), ( -4.22098006472154e-02 ,  9.46520341380242e-02 ,  8.73129850632794e-02 ), ( -9.69836961545912e-02 ,  2.50727137133401e-01 ,  6.49179539830783e-02 ), ( -1.84393958034465e-02 ,  9.86949573833386e-02 , -1.72272185409952e-01 ), (  7.08217601806615e-02 , -1.85878656231814e-01 , -3.81557494152707e-02 ), (  9.89515936319975e-03 , -9.88477114743486e-02 ,  2.55569065601461e-01 ), ( -4.09765694460841e-02 ,  6.13444540424881e-02 ,  1.92109707586132e-01 ), (  6.62729002147716e-02 , -1.91127572587650e-01 ,  3.22352067094028e-02 ), (  1.14473689844909e-01 , -3.92271189494705e-01 ,  2.76014821802483e-01 ), (  2.46097378880774e-02 , -9.95472081172002e-02 ,  9.62325265867954e-02 ), (  2.65800661415530e-02 , -9.74224674168165e-02 ,  5.98069715723355e-02 ), (  1.24268052531842e-02 , -5.57747491404972e-02 ,  7.26713718002168e-02 ), (  1.25692908517025e-02 , -5.36672888971867e-02 ,  6.14959932071031e-02 ), (  5.59595460705682e-03 , -3.49639005947200e-02 ,  7.57753564150521e-02 ), ( -8.60853344063534e-03 ,  9.83018051445572e-03 ,  7.55907061791913e-02 ), ( -2.09370541899716e-03 , -2.64663879970091e-03 ,  4.04063346386015e-02 ), ( -5.77353689472605e-03 ,  9.92898655659034e-03 ,  3.61127372741654e-02 ), (  2.68495661875315e-03 , -1.29409636173138e-02 ,  1.95929838330084e-02 ), (  8.95464052648908e-03 , -2.20662135786371e-02 , -2.68667237089156e-02 ), (  8.66369655000776e-03 , -2.38537280061534e-02 , -1.50453182585348e-02 ), (  6.53999219691608e-03 , -1.36172289972066e-02 , -3.05455555170775e-02 ), (  1.50176159970732e-02 , -4.68238119845228e-02 , -2.14130988594834e-03 ), (  2.76703023716468e-02 , -8.88526582257361e-02 ,  7.32763641562824e-03 ), (  1.43169910754908e-02 , -4.71308548263177e-02 ,  8.85056798528954e-03 ), (  1.42657338744872e-02 , -4.43248724469113e-02 , -2.71006633727086e-03 ), (  9.36528608667769e-03 , -3.72197152508182e-02 ,  3.37223434971325e-02 ), ( -7.21504131285961e-04 , -1.52905347062471e-02 ,  7.67810657807838e-02 ), ( -3.72528256564419e-03 ,  4.17432885242504e-03 ,  3.30593835387062e-02 ), ( -5.78257112165284e-03 ,  1.12277726999349e-02 ,  3.05594093243620e-02 ), ( -7.28993979152107e-03 ,  1.80436025627073e-02 ,  2.15242117056218e-02 ), ( -1.63558940654101e-02 ,  5.23852695599543e-02 , -3.73915389641006e-03 ), ( -9.81031471026572e-03 ,  3.58912916496682e-02 , -2.17857056962443e-02 ), ( -1.38492253162238e-02 ,  5.01659601331753e-02 , -2.85612669585644e-02 ), ( -2.05962857627377e-03 ,  1.48469797126605e-02 , -3.65378567014534e-02 ), (  1.04783374291988e-02 , -1.61854613034706e-02 , -7.35606117525263e-02 ), (  4.31670110681341e-03 , -1.11542447291206e-03 , -5.45771754964243e-02 ), (  3.27982880802864e-03 ,  5.68645760642483e-03 , -7.00314830313078e-02 ), (  7.12123613458921e-03 , -1.52133335041448e-02 , -3.15734429379239e-02 ), (  1.31790365397598e-02 , -4.19140962086650e-02 ,  1.71795596493782e-03 ), (  5.62737062255136e-04 ,  1.41951133743415e-03 , -1.39560183089450e-02 ), (  4.98953902161181e-04 ,  2.96382598398075e-03 , -1.98286454303239e-02 ), ( -6.47935157763107e-03 ,  2.04327935768268e-02 , -8.44654753455294e-05 ), ( -2.05200517884924e-02 ,  5.80004004527264e-02 ,  2.90662088850963e-02 ), ( -1.89655968658880e-02 ,  6.33940538126061e-02 , -1.59219105336480e-02 ), ( -2.26670637582555e-02 ,  7.53671927014898e-02 , -1.72837048580550e-02 ), ( -1.69597158830491e-02 ,  7.24610787203844e-02 , -8.31859201087093e-02 ), ( -2.00871048374524e-02 ,  8.66507978883153e-02 , -1.02144384436106e-01 ), ( -8.66934268082573e-03 ,  4.63828731985594e-02 , -8.33650111463786e-02 ), ( -1.86591940279770e-02 ,  6.68490223519342e-02 , -3.52456476594086e-02 ), ( -2.45472378440625e-02 ,  9.31456187363586e-02 , -6.91082336777466e-02 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 23, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 23, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: getnumatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: Executing script function "cv_getnumatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: getnumactiveatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: Executing script function "cv_getnumactiveatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: getnumactiveatomgroups
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: Executing script function "cv_getnumactiveatomgroups"
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 24
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 24, atoms_ids[size = 51] = { 3, 13, 23, 33, 43, 53, 63, 73, 83, 98, 0, 5, 9, 10, 11, 15, 19, 20, 21, 25, 29, 30, 31, 35, 39, 40, 41, 45, 49, 50, 51, 55, 59, 60, 61, 65, 69, 70, 71, 75, 79, 80, 81, 85, 89, 90, 91, 92, 93, 96, 100 }
+colvars: Step 24, atoms_refcount[size = 51] = { 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2 }
+colvars: Step 24, atoms_masses[size = 51] = { 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011 }
+colvars: Step 24, atoms_charges[size = 51] = { -0.1, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, -0.62, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, -0.27 }
+colvars: Step 24, atoms_positions[size = 51] = { (  6.91729621390874e+00 , -5.57091421586993e-01 , -5.42539046769640e-01 ), (  6.12094320926949e+00 , -1.96662585526302e-01 ,  3.16790854367548e+00 ), (  5.21724596582048e+00 ,  3.57153610169804e+00 ,  2.91396224134112e+00 ), (  2.69897295220978e+00 ,  3.01514098347367e+00 , -9.36071484491299e-02 ), (  1.16978764595701e+00 ,  1.16754753422420e-01 ,  1.70048610330319e+00 ), (  8.41701952822355e-01 ,  1.98358458626386e+00 ,  5.02675309786416e+00 ), ( -1.50982560767739e+00 ,  4.51939633455690e+00 ,  3.41953453898451e+00 ), ( -3.78508552527350e+00 ,  1.80876981687841e+00 ,  2.00376231048101e+00 ), ( -3.68005965040029e+00 ,  6.78907924099865e-02 ,  5.45204135176785e+00 ), ( -4.80598237277264e+00 ,  3.23976099423521e+00 ,  7.25950275492445e+00 ), (  8.30620781072974e+00 ,  4.18064522247766e-02 , -7.33225507151434e-01 ), (  7.03553480651868e+00 , -2.05624028923975e+00 , -9.16074940306886e-01 ), (  6.18276945147063e+00 , -3.89826156087348e-01 ,  7.59690073681585e-01 ), (  4.95289617204130e+00 , -1.46213012029004e-01 ,  7.34904596663071e-01 ), (  6.82539310400490e+00 , -2.75639767176683e-01 ,  1.94140476354519e+00 ), (  7.08522786132224e+00 , -3.47300542704821e-01 ,  4.33346934121746e+00 ), (  5.30707785392009e+00 ,  1.07799511411036e+00 ,  3.35229212003449e+00 ), (  4.13171632913018e+00 ,  1.01441994836660e+00 ,  3.70592953837888e+00 ), (  5.82493109728095e+00 ,  2.25303742013725e+00 ,  2.98229845405554e+00 ), (  6.31885463289814e+00 ,  4.49483487133971e+00 ,  2.32389983834783e+00 ), (  3.86506918304834e+00 ,  3.68039075583410e+00 ,  2.03996008885996e+00 ), (  2.79218151695552e+00 ,  4.16835472600928e+00 ,  2.46514108443038e+00 ), (  3.93788896061010e+00 ,  3.22662583199428e+00 ,  7.29228688462269e-01 ), (  3.07835976234139e+00 ,  2.67956899161629e+00 , -1.52328204084298e+00 ), (  1.57939293822308e+00 ,  2.16980376694419e+00 ,  4.27511622087788e-01 ), (  3.75816832389217e-01 ,  2.60641155854152e+00 ,  4.92814457249487e-01 ), (  2.07188489060301e+00 ,  1.12620580223262e+00 ,  1.05055888428012e+00 ), (  2.05774645305050e+00 , -1.09369624273257e+00 ,  2.02277003529943e+00 ), (  5.69446187330118e-01 ,  6.17261328693535e-01 ,  2.96089545351769e+00 ), ( -5.86253224721710e-01 ,  3.51767666048574e-01 ,  3.16399575807899e+00 ), (  1.30172435314309e+00 ,  1.35307499052773e+00 ,  3.74659621554135e+00 ), (  2.10784777753045e+00 ,  2.72317253015683e+00 ,  5.70624440534305e+00 ), ( -3.42493071791099e-01 ,  2.91064076461746e+00 ,  4.97039709946572e+00 ), ( -1.12267002320403e+00 ,  3.06653437701478e+00 ,  5.87920539708389e+00 ), ( -5.30349212131165e-01 ,  3.51481180424591e+00 ,  3.82965146656906e+00 ), ( -7.05086207224982e-01 ,  5.42096703604624e+00 ,  2.46974615543574e+00 ), ( -2.74704337192707e+00 ,  3.92054569822793e+00 ,  2.86561601422574e+00 ), ( -3.81294383800873e+00 ,  4.53229649264381e+00 ,  2.81348674674023e+00 ), ( -2.65085587859970e+00 ,  2.65593633751865e+00 ,  2.37642390887430e+00 ), ( -3.37440141972859e+00 ,  8.80901404713567e-01 ,  8.51191758687578e-01 ), ( -4.29385802021457e+00 ,  1.06624960554840e+00 ,  3.21429864908296e+00 ), ( -5.49347630919106e+00 ,  7.90456119038356e-01 ,  3.33505708764970e+00 ), ( -3.36460662620379e+00 ,  7.09172702823026e-01 ,  4.20528043418871e+00 ), ( -2.39101064153575e+00 , -3.23953535315112e-01 ,  6.15985323826371e+00 ), ( -4.46120154542664e+00 ,  9.52435166612142e-01 ,  6.43250575540937e+00 ), ( -5.36375234742093e+00 ,  5.92310222524114e-01 ,  7.22055877226790e+00 ), ( -6.26714919648178e+00 ,  3.62566696511803e+00 ,  6.75008262704702e+00 ), ( -6.97235532353079e+00 ,  4.29722237284704e+00 ,  7.49281451851313e+00 ), ( -6.70569791173069e+00 ,  3.16968011174723e+00 ,  5.51027846672450e+00 ), ( -4.11765291366207e+00 ,  2.24550914938645e+00 ,  6.39374465644049e+00 ), ( -4.06523112839317e+00 ,  4.55411737637028e+00 ,  7.27503613536848e+00 ) }
+colvars: Step 24, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 24, atom_groups_ids[size = 0] = 
+colvars: Step 24, atom_groups_refcount[size = 0] = 
+colvars: Step 24, atom_groups_masses[size = 0] = 
+colvars: Step 24, atom_groups_charges[size = 0] = 
+colvars: Step 24, atom_groups_coms[size = 0] = 
+colvars: Step 24, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 24, volmaps_ids[size = 0] = 
+colvars: Step 24, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 24
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   [2/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = fitting, cvc = 0
+colvars:   Calculating colvar components.
+colvars:   [3/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = main, cvc = 0
+colvars:   Calculating colvar "fitting", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar "main", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:     Colvar component no. 1 within colvar "one" has value (  9.99737489847089e-01 ,  1.37893985756127e-02 ,  1.27630697470618e-02 , -1.31113665114322e-02 ).
+colvars:   Calculating gradients of colvar "one".
+colvars:     Calculating fit gradients.
+colvars:     Colvar component no. 1 within colvar "main" has value (  6.91729621390874e+00 , -5.57091421586993e-01 , -5.42539046769640e-01 ,  6.12094320926949e+00 , -1.96662585526302e-01 ,  3.16790854367548e+00 ,  5.21724596582048e+00 ,  3.57153610169804e+00 ,  2.91396224134112e+00 ,  2.69897295220978e+00 ,  3.01514098347367e+00 , -9.36071484491299e-02 ,  1.16978764595701e+00 ,  1.16754753422420e-01 ,  1.70048610330319e+00 ,  8.41701952822355e-01 ,  1.98358458626386e+00 ,  5.02675309786416e+00 , -1.50982560767739e+00 ,  4.51939633455690e+00 ,  3.41953453898451e+00 , -3.78508552527350e+00 ,  1.80876981687841e+00 ,  2.00376231048101e+00 , -3.68005965040029e+00 ,  6.78907924099865e-02 ,  5.45204135176785e+00 , -4.80598237277264e+00 ,  3.23976099423521e+00 ,  7.25950275492445e+00 ).
+colvars:   Calculating gradients of colvar "main".
+colvars:     Done calculating gradients of colvar "main".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Colvar component no. 1 within colvar "fitting" has value (  8.30620781072974e+00 ,  4.18064522247766e-02 , -7.33225507151434e-01 ,  6.91729621390874e+00 , -5.57091421586993e-01 , -5.42539046769640e-01 ,  7.03553480651868e+00 , -2.05624028923975e+00 , -9.16074940306886e-01 ,  6.18276945147063e+00 , -3.89826156087348e-01 ,  7.59690073681585e-01 ,  4.95289617204130e+00 , -1.46213012029004e-01 ,  7.34904596663071e-01 ,  6.82539310400490e+00 , -2.75639767176683e-01 ,  1.94140476354519e+00 ,  6.12094320926949e+00 , -1.96662585526302e-01 ,  3.16790854367548e+00 ,  7.08522786132224e+00 , -3.47300542704821e-01 ,  4.33346934121746e+00 ,  5.30707785392009e+00 ,  1.07799511411036e+00 ,  3.35229212003449e+00 ,  4.13171632913018e+00 ,  1.01441994836660e+00 ,  3.70592953837888e+00 ,  5.82493109728095e+00 ,  2.25303742013725e+00 ,  2.98229845405554e+00 ,  5.21724596582048e+00 ,  3.57153610169804e+00 ,  2.91396224134112e+00 ,  6.31885463289814e+00 ,  4.49483487133971e+00 ,  2.32389983834783e+00 ,  3.86506918304834e+00 ,  3.68039075583410e+00 ,  2.03996008885996e+00 ,  2.79218151695552e+00 ,  4.16835472600928e+00 ,  2.46514108443038e+00 ,  3.93788896061010e+00 ,  3.22662583199428e+00 ,  7.29228688462269e-01 ,  2.69897295220978e+00 ,  3.01514098347367e+00 , -9.36071484491299e-02 ,  3.07835976234139e+00 ,  2.67956899161629e+00 , -1.52328204084298e+00 ,  1.57939293822308e+00 ,  2.16980376694419e+00 ,  4.27511622087788e-01 ,  3.75816832389217e-01 ,  2.60641155854152e+00 ,  4.92814457249487e-01 ,  2.07188489060301e+00 ,  1.12620580223262e+00 ,  1.05055888428012e+00 ,  1.16978764595701e+00 ,  1.16754753422420e-01 ,  1.70048610330319e+00 ,  2.05774645305050e+00 , -1.09369624273257e+00 ,  2.02277003529943e+00 ,  5.69446187330118e-01 ,  6.17261328693535e-01 ,  2.96089545351769e+00 , -5.86253224721710e-01 ,  3.51767666048574e-01 ,  3.16399575807899e+00 ,  1.30172435314309e+00 ,  1.35307499052773e+00 ,  3.74659621554135e+00 ,  8.41701952822355e-01 ,  1.98358458626386e+00 ,  5.02675309786416e+00 ,  2.10784777753045e+00 ,  2.72317253015683e+00 ,  5.70624440534305e+00 , -3.42493071791099e-01 ,  2.91064076461746e+00 ,  4.97039709946572e+00 , -1.12267002320403e+00 ,  3.06653437701478e+00 ,  5.87920539708389e+00 , -5.30349212131165e-01 ,  3.51481180424591e+00 ,  3.82965146656906e+00 , -1.50982560767739e+00 ,  4.51939633455690e+00 ,  3.41953453898451e+00 , -7.05086207224982e-01 ,  5.42096703604624e+00 ,  2.46974615543574e+00 , -2.74704337192707e+00 ,  3.92054569822793e+00 ,  2.86561601422574e+00 , -3.81294383800873e+00 ,  4.53229649264381e+00 ,  2.81348674674023e+00 , -2.65085587859970e+00 ,  2.65593633751865e+00 ,  2.37642390887430e+00 , -3.78508552527350e+00 ,  1.80876981687841e+00 ,  2.00376231048101e+00 , -3.37440141972859e+00 ,  8.80901404713567e-01 ,  8.51191758687578e-01 , -4.29385802021457e+00 ,  1.06624960554840e+00 ,  3.21429864908296e+00 , -5.49347630919106e+00 ,  7.90456119038356e-01 ,  3.33505708764970e+00 , -3.36460662620379e+00 ,  7.09172702823026e-01 ,  4.20528043418871e+00 , -3.68005965040029e+00 ,  6.78907924099865e-02 ,  5.45204135176785e+00 , -2.39101064153575e+00 , -3.23953535315112e-01 ,  6.15985323826371e+00 , -4.46120154542664e+00 ,  9.52435166612142e-01 ,  6.43250575540937e+00 , -5.36375234742093e+00 ,  5.92310222524114e-01 ,  7.22055877226790e+00 , -6.26714919648178e+00 ,  3.62566696511803e+00 ,  6.75008262704702e+00 , -6.97235532353079e+00 ,  4.29722237284704e+00 ,  7.49281451851313e+00 , -6.70569791173069e+00 ,  3.16968011174723e+00 ,  5.51027846672450e+00 , -4.11765291366207e+00 ,  2.24550914938645e+00 ,  6.39374465644049e+00 , -4.80598237277264e+00 ,  3.23976099423521e+00 ,  7.25950275492445e+00 , -4.06523112839317e+00 ,  4.55411737637028e+00 ,  7.27503613536848e+00 ).
+colvars:   Done calculating colvar "main".
+colvars:   Calculating gradients of colvar "fitting".
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating gradients of colvar "fitting".
+colvars:   Done calculating colvar "fitting".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value (  9.99737489847089e-01 ,  1.37893985756127e-02 ,  1.27630697470618e-02 , -1.31113665114322e-02 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "main"'s properties.
+colvars:   Colvar "main" has value (  6.91729621390874e+00 , -5.57091421586993e-01 , -5.42539046769640e-01 ,  6.12094320926949e+00 , -1.96662585526302e-01 ,  3.16790854367548e+00 ,  5.21724596582048e+00 ,  3.57153610169804e+00 ,  2.91396224134112e+00 ,  2.69897295220978e+00 ,  3.01514098347367e+00 , -9.36071484491299e-02 ,  1.16978764595701e+00 ,  1.16754753422420e-01 ,  1.70048610330319e+00 ,  8.41701952822355e-01 ,  1.98358458626386e+00 ,  5.02675309786416e+00 , -1.50982560767739e+00 ,  4.51939633455690e+00 ,  3.41953453898451e+00 , -3.78508552527350e+00 ,  1.80876981687841e+00 ,  2.00376231048101e+00 , -3.68005965040029e+00 ,  6.78907924099865e-02 ,  5.45204135176785e+00 , -4.80598237277264e+00 ,  3.23976099423521e+00 ,  7.25950275492445e+00 ).
+colvars:   Done calculating colvar "main"'s properties.
+colvars:   Calculating colvar "fitting"'s properties.
+colvars:   Colvar "fitting" has value (  8.30620781072974e+00 ,  4.18064522247766e-02 , -7.33225507151434e-01 ,  6.91729621390874e+00 , -5.57091421586993e-01 , -5.42539046769640e-01 ,  7.03553480651868e+00 , -2.05624028923975e+00 , -9.16074940306886e-01 ,  6.18276945147063e+00 , -3.89826156087348e-01 ,  7.59690073681585e-01 ,  4.95289617204130e+00 , -1.46213012029004e-01 ,  7.34904596663071e-01 ,  6.82539310400490e+00 , -2.75639767176683e-01 ,  1.94140476354519e+00 ,  6.12094320926949e+00 , -1.96662585526302e-01 ,  3.16790854367548e+00 ,  7.08522786132224e+00 , -3.47300542704821e-01 ,  4.33346934121746e+00 ,  5.30707785392009e+00 ,  1.07799511411036e+00 ,  3.35229212003449e+00 ,  4.13171632913018e+00 ,  1.01441994836660e+00 ,  3.70592953837888e+00 ,  5.82493109728095e+00 ,  2.25303742013725e+00 ,  2.98229845405554e+00 ,  5.21724596582048e+00 ,  3.57153610169804e+00 ,  2.91396224134112e+00 ,  6.31885463289814e+00 ,  4.49483487133971e+00 ,  2.32389983834783e+00 ,  3.86506918304834e+00 ,  3.68039075583410e+00 ,  2.03996008885996e+00 ,  2.79218151695552e+00 ,  4.16835472600928e+00 ,  2.46514108443038e+00 ,  3.93788896061010e+00 ,  3.22662583199428e+00 ,  7.29228688462269e-01 ,  2.69897295220978e+00 ,  3.01514098347367e+00 , -9.36071484491299e-02 ,  3.07835976234139e+00 ,  2.67956899161629e+00 , -1.52328204084298e+00 ,  1.57939293822308e+00 ,  2.16980376694419e+00 ,  4.27511622087788e-01 ,  3.75816832389217e-01 ,  2.60641155854152e+00 ,  4.92814457249487e-01 ,  2.07188489060301e+00 ,  1.12620580223262e+00 ,  1.05055888428012e+00 ,  1.16978764595701e+00 ,  1.16754753422420e-01 ,  1.70048610330319e+00 ,  2.05774645305050e+00 , -1.09369624273257e+00 ,  2.02277003529943e+00 ,  5.69446187330118e-01 ,  6.17261328693535e-01 ,  2.96089545351769e+00 , -5.86253224721710e-01 ,  3.51767666048574e-01 ,  3.16399575807899e+00 ,  1.30172435314309e+00 ,  1.35307499052773e+00 ,  3.74659621554135e+00 ,  8.41701952822355e-01 ,  1.98358458626386e+00 ,  5.02675309786416e+00 ,  2.10784777753045e+00 ,  2.72317253015683e+00 ,  5.70624440534305e+00 , -3.42493071791099e-01 ,  2.91064076461746e+00 ,  4.97039709946572e+00 , -1.12267002320403e+00 ,  3.06653437701478e+00 ,  5.87920539708389e+00 , -5.30349212131165e-01 ,  3.51481180424591e+00 ,  3.82965146656906e+00 , -1.50982560767739e+00 ,  4.51939633455690e+00 ,  3.41953453898451e+00 , -7.05086207224982e-01 ,  5.42096703604624e+00 ,  2.46974615543574e+00 , -2.74704337192707e+00 ,  3.92054569822793e+00 ,  2.86561601422574e+00 , -3.81294383800873e+00 ,  4.53229649264381e+00 ,  2.81348674674023e+00 , -2.65085587859970e+00 ,  2.65593633751865e+00 ,  2.37642390887430e+00 , -3.78508552527350e+00 ,  1.80876981687841e+00 ,  2.00376231048101e+00 , -3.37440141972859e+00 ,  8.80901404713567e-01 ,  8.51191758687578e-01 , -4.29385802021457e+00 ,  1.06624960554840e+00 ,  3.21429864908296e+00 , -5.49347630919106e+00 ,  7.90456119038356e-01 ,  3.33505708764970e+00 , -3.36460662620379e+00 ,  7.09172702823026e-01 ,  4.20528043418871e+00 , -3.68005965040029e+00 ,  6.78907924099865e-02 ,  5.45204135176785e+00 , -2.39101064153575e+00 , -3.23953535315112e-01 ,  6.15985323826371e+00 , -4.46120154542664e+00 ,  9.52435166612142e-01 ,  6.43250575540937e+00 , -5.36375234742093e+00 ,  5.92310222524114e-01 ,  7.22055877226790e+00 , -6.26714919648178e+00 ,  3.62566696511803e+00 ,  6.75008262704702e+00 , -6.97235532353079e+00 ,  4.29722237284704e+00 ,  7.49281451851313e+00 , -6.70569791173069e+00 ,  3.16968011174723e+00 ,  5.51027846672450e+00 , -4.11765291366207e+00 ,  2.24550914938645e+00 ,  6.39374465644049e+00 , -4.80598237277264e+00 ,  3.23976099423521e+00 ,  7.25950275492445e+00 , -4.06523112839317e+00 ,  4.55411737637028e+00 ,  7.27503613536848e+00 ).
+colvars:   Done calculating colvar "fitting"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( -0.220603 , 17.2172 , 17.25 , 18.0784 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( -0.220603 , 17.2172 , 17.25 , 18.0784 ) to colvar "one".
+colvars: Adding total bias energy: 11.5109
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "main".
+colvars:   Done updating colvar "main".
+colvars:   Updating colvar "fitting".
+colvars:   Done updating colvar "fitting".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( -0.220603 , 17.2172 , 17.25 , 18.0784 )
+colvars:   Applying force on main group :
+colvars:   ( -0.0906157 , 0.385714 , -0.48457 )
+colvars:   ( 0.0154351 , 0.0385714 , -0.308599 )
+colvars:   ( -0.0462903 , 0.105509 , 0.0958017 )
+colvars:   ( -0.116651 , 0.311688 , 0.0695912 )
+colvars:   ( -0.0215556 , 0.119814 , -0.22053 )
+colvars:   ( 0.0840843 , -0.226818 , -0.0421076 )
+colvars:   ( 0.00751337 , -0.105502 , 0.315964 )
+colvars:   ( -0.0495844 , 0.0831619 , 0.21461 )
+colvars:   ( 0.0809424 , -0.235734 , 0.0247035 )
+colvars:   ( 0.136722 , -0.476403 , 0.335136 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.0245726 , -0.0995639 , 0.0962772 )
+colvars:   ( 0.0199744 , -0.0820673 , 0.0832098 )
+colvars:   ( 0.0265546 , -0.0974578 , 0.0598293 )
+colvars:   ( 0.012405 , -0.0557846 , 0.0726871 )
+colvars:   ( 0.0125489 , -0.0536768 , 0.0615148 )
+colvars:   ( 0.0055789 , -0.0349669 , 0.0757779 )
+colvars:   ( -0.00252151 , -0.00798183 , 0.0694959 )
+colvars:   ( -0.00861512 , 0.00984223 , 0.0755685 )
+colvars:   ( -0.00209706 , -0.00264726 , 0.0403904 )
+colvars:   ( -0.00577489 , 0.00993524 , 0.0360968 )
+colvars:   ( 0.00268555 , -0.012956 , 0.0195709 )
+colvars:   ( 0.00401748 , -0.0106281 , -0.00890248 )
+colvars:   ( 0.00896558 , -0.0221051 , -0.0269029 )
+colvars:   ( 0.00866766 , -0.0238805 , -0.0150614 )
+colvars:   ( 0.00654848 , -0.013643 , -0.0305652 )
+colvars:   ( 0.0150134 , -0.046854 , -0.00214212 )
+colvars:   ( 0.0197155 , -0.0610534 , -0.00488454 )
+colvars:   ( 0.0276536 , -0.0888924 , 0.00735459 )
+colvars:   ( 0.0143064 , -0.0471488 , 0.00886871 )
+colvars:   ( 0.0142568 , -0.0443424 , -0.00268945 )
+colvars:   ( 0.00935109 , -0.0372249 , 0.033742 )
+colvars:   ( 0.00321579 , -0.0212386 , 0.0484033 )
+colvars:   ( -0.000742094 , -0.0152693 , 0.0768061 )
+colvars:   ( -0.0037329 , 0.00418987 , 0.0330695 )
+colvars:   ( -0.00578996 , 0.0112491 , 0.0305734 )
+colvars:   ( -0.00729042 , 0.0180569 , 0.0215185 )
+colvars:   ( -0.0133115 , 0.0410522 , 0.0040378 )
+colvars:   ( -0.0163415 , 0.0523986 , -0.00377466 )
+colvars:   ( -0.00979833 , 0.0358985 , -0.0218051 )
+colvars:   ( -0.0138342 , 0.0501795 , -0.0285827 )
+colvars:   ( -0.00204791 , 0.0148391 , -0.0365546 )
+colvars:   ( 0.00227757 , 0.00668967 , -0.0605048 )
+colvars:   ( 0.0104926 , -0.01622 , -0.0735749 )
+colvars:   ( 0.00432611 , -0.00112924 , -0.0545781 )
+colvars:   ( 0.00329291 , 0.00567254 , -0.0700339 )
+colvars:   ( 0.00712187 , -0.0152232 , -0.03156 )
+colvars:   ( 0.00862927 , -0.0220872 , -0.0223552 )
+colvars:   ( 0.0131644 , -0.0419177 , 0.00176044 )
+colvars:   ( 0.000559194 , 0.00143045 , -0.0139305 )
+colvars:   ( 0.00049529 , 0.00297717 , -0.0197978 )
+colvars:   ( -0.00648138 , 0.0204546 , -6.71144e-05 )
+colvars:   ( -0.0146711 , 0.044447 , 0.00793218 )
+colvars:   ( -0.020521 , 0.0580476 , 0.0290743 )
+colvars:   ( -0.0189565 , 0.0634302 , -0.0159214 )
+colvars:   ( -0.0226569 , 0.0754112 , -0.0172819 )
+colvars:   ( -0.0169328 , 0.0724753 , -0.0832086 )
+colvars:   ( -0.0200534 , 0.0866648 , -0.102176 )
+colvars:   ( -0.00864801 , 0.0463873 , -0.0833752 )
+colvars:   ( -0.0186433 , 0.066876 , -0.0352584 )
+colvars:   ( -0.0224131 , 0.084189 , -0.0589202 )
+colvars:   ( -0.0245161 , 0.0931661 , -0.06915 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 24.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: colvarmodule::end_of_step(), step = 24.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "main".
+colvars:   End of step for colvar "fitting".
+colvars: ----------------------------------------------------------------------
+colvars: Step 24, atoms_new_colvar_forces = { ( -7.06413071230504e-02 ,  3.03646376177113e-01 , -4.01360271764822e-01 ), (  1.29135699454975e-02 ,  3.05895907970703e-02 , -2.39103012853669e-01 ), ( -4.22727893177430e-02 ,  9.48806486655140e-02 ,  8.68992202535934e-02 ), ( -9.69353995896309e-02 ,  2.50634381681781e-01 ,  6.47066866422256e-02 ), ( -1.83397783484814e-02 ,  9.85756742630302e-02 , -1.72126442430389e-01 ), (  7.07728219511373e-02 , -1.85765887475988e-01 , -3.80697774318616e-02 ), (  9.79094825409427e-03 , -9.88124633185437e-02 ,  2.55459166370171e-01 ), ( -4.09551734426115e-02 ,  6.10746932338373e-02 ,  1.92255054495674e-01 ), (  6.62713061540428e-02 , -1.91287333337422e-01 ,  3.26356316955038e-02 ), (  1.14308608904662e-01 , -3.92214125425127e-01 ,  2.76215371150626e-01 ), (  2.45725920232996e-02 , -9.95638546443988e-02 ,  9.62771812753496e-02 ), (  2.65546467078899e-02 , -9.74578351767043e-02 ,  5.98293143046423e-02 ), (  1.24049987615565e-02 , -5.57845532030435e-02 ,  7.26871465513840e-02 ), (  1.25488921727912e-02 , -5.36768078818011e-02 ,  6.15147514345488e-02 ), (  5.57889542473557e-03 , -3.49669023596321e-02 ,  7.57778613512469e-02 ), ( -8.61511790943968e-03 ,  9.84223056552992e-03 ,  7.55684853155769e-02 ), ( -2.09705915825774e-03 , -2.64725710136186e-03 ,  4.03903767810113e-02 ), ( -5.77488506395000e-03 ,  9.93524199145591e-03 ,  3.60968052014862e-02 ), (  2.68555107386697e-03 , -1.29560057336035e-02 ,  1.95709202788530e-02 ), (  8.96558132413490e-03 , -2.21050689084729e-02 , -2.69029309665138e-02 ), (  8.66766398808848e-03 , -2.38805017462989e-02 , -1.50614381521955e-02 ), (  6.54848333975447e-03 , -1.36430392009208e-02 , -3.05652148041552e-02 ), (  1.50134061346635e-02 , -4.68539729865604e-02 , -2.14212405348141e-03 ), (  2.76535944622938e-02 , -8.88924111111195e-02 ,  7.35459163320721e-03 ), (  1.43063692881742e-02 , -4.71487915327259e-02 ,  8.86870857810114e-03 ), (  1.42567773634181e-02 , -4.43424413314667e-02 , -2.68944979509766e-03 ), (  9.35108517815968e-03 , -3.72249354736576e-02 ,  3.37419691915580e-02 ), ( -7.42093767884172e-04 , -1.52692752516169e-02 ,  7.68061137984732e-02 ), ( -3.73289987962753e-03 ,  4.18986710243482e-03 ,  3.30695277218438e-02 ), ( -5.78995808229407e-03 ,  1.12491380714132e-02 ,  3.05733940861192e-02 ), ( -7.29041607322480e-03 ,  1.80568906634082e-02 ,  2.15185307159462e-02 ), ( -1.63414772366860e-02 ,  5.23986257872083e-02 , -3.77465749262822e-03 ), ( -9.79832819666987e-03 ,  3.58985454533797e-02 , -2.18051356045120e-02 ), ( -1.38341517731008e-02 ,  5.01795107928477e-02 , -2.85827133571873e-02 ), ( -2.04790718474561e-03 ,  1.48390673158269e-02 , -3.65546209718068e-02 ), (  1.04926098671793e-02 , -1.62200191491437e-02 , -7.35748831065827e-02 ), (  4.32610626512208e-03 , -1.12923962307860e-03 , -5.45781232758893e-02 ), (  3.29291015644962e-03 ,  5.67254452054352e-03 , -7.00339106044753e-02 ), (  7.12187254119930e-03 , -1.52231512708809e-02 , -3.15600301609801e-02 ), (  1.31643703507535e-02 , -4.19177461698118e-02 ,  1.76043709113810e-03 ), (  5.59193791564009e-04 ,  1.43044841286951e-03 , -1.39305256747124e-02 ), (  4.95289569726373e-04 ,  2.97716813520242e-03 , -1.97977791071556e-02 ), ( -6.48138398004286e-03 ,  2.04545723962382e-02 , -6.71144154469311e-05 ), ( -2.05210193315769e-02 ,  5.80475595770238e-02 ,  2.90742990478969e-02 ), ( -1.89565419805277e-02 ,  6.34302052679531e-02 , -1.59214405626777e-02 ), ( -2.26568850688841e-02 ,  7.54112231480941e-02 , -1.72818588807230e-02 ), ( -1.69327803850088e-02 ,  7.24752813498580e-02 , -8.32085865792704e-02 ), ( -2.00533740645507e-02 ,  8.66648297314470e-02 , -1.02175971750392e-01 ), ( -8.64801089252043e-03 ,  4.63872708123076e-02 , -8.33751561955853e-02 ), ( -1.86433498800995e-02 ,  6.68759703471642e-02 , -3.52584071050766e-02 ), ( -2.45160572636472e-02 ,  9.31660631528295e-02 , -6.91499678688890e-02 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 24, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 24, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: getnumatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: Executing script function "cv_getnumatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: getnumactiveatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: Executing script function "cv_getnumactiveatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: getnumactiveatomgroups
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: Executing script function "cv_getnumactiveatomgroups"
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 25
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 25, atoms_ids[size = 51] = { 3, 13, 23, 33, 43, 53, 63, 73, 83, 98, 0, 5, 9, 10, 11, 15, 19, 20, 21, 25, 29, 30, 31, 35, 39, 40, 41, 45, 49, 50, 51, 55, 59, 60, 61, 65, 69, 70, 71, 75, 79, 80, 81, 85, 89, 90, 91, 92, 93, 96, 100 }
+colvars: Step 25, atoms_refcount[size = 51] = { 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2 }
+colvars: Step 25, atoms_masses[size = 51] = { 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011 }
+colvars: Step 25, atoms_charges[size = 51] = { -0.1, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, -0.62, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, -0.27 }
+colvars: Step 25, atoms_positions[size = 51] = { (  6.90858635758027e+00 , -5.60407192347503e-01 , -5.36819646889094e-01 ), (  6.11062700680115e+00 , -2.04029597893877e-01 ,  3.16350955306012e+00 ), (  5.20802143080252e+00 ,  3.56947877976783e+00 ,  2.91032118387577e+00 ), (  2.71077157037530e+00 ,  3.02148025757965e+00 , -9.01827391969891e-02 ), (  1.17414646030816e+00 ,  1.17257197841184e-01 ,  1.69967540980046e+00 ), (  8.44142830988299e-01 ,  1.98338664214562e+00 ,  5.02736607402698e+00 ), ( -1.50447898552173e+00 ,  4.51302919656754e+00 ,  3.41660146457247e+00 ), ( -3.78761014869642e+00 ,  1.81299166598222e+00 ,  2.00533985501840e+00 ), ( -3.67692497938528e+00 ,  7.24104000983912e-02 ,  5.45877291154939e+00 ), ( -4.80734421837152e+00 ,  3.24896814727340e+00 ,  7.26120990324001e+00 ), (  8.30509683048428e+00 ,  4.19726743115742e-02 , -7.29420068900795e-01 ), (  7.03096231788356e+00 , -2.05759628372070e+00 , -9.10675140152154e-01 ), (  6.18256560831461e+00 , -3.89449280476306e-01 ,  7.68336493220592e-01 ), (  4.94918949489411e+00 , -1.43972039804972e-01 ,  7.36571172886984e-01 ), (  6.81980136982472e+00 , -2.78930188770548e-01 ,  1.94902243948162e+00 ), (  7.09011449914290e+00 , -3.45412965332306e-01 ,  4.34002419301881e+00 ), (  5.30626808702853e+00 ,  1.07454551036636e+00 ,  3.35385567648144e+00 ), (  4.13151004505906e+00 ,  1.01244341565045e+00 ,  3.71272619928229e+00 ), (  5.82363877636823e+00 ,  2.25227858979188e+00 ,  2.98059851063313e+00 ), (  6.31741170892816e+00 ,  4.49252427379011e+00 ,  2.31490075583518e+00 ), (  3.86259931137073e+00 ,  3.67383767030136e+00 ,  2.03799865316075e+00 ), (  2.79436170687385e+00 ,  4.16929728906941e+00 ,  2.45969835125011e+00 ), (  3.93444207446705e+00 ,  3.22189484664495e+00 ,  7.29808113571796e-01 ), (  3.08519519187245e+00 ,  2.67306416894080e+00 , -1.52743548860715e+00 ), (  1.57152680563267e+00 ,  2.17043107982995e+00 ,  4.25533836955124e-01 ), (  3.79297677549126e-01 ,  2.61014137245973e+00 ,  4.87751923694815e-01 ), (  2.07488120184109e+00 ,  1.13557997747480e+00 ,  1.04709733854309e+00 ), (  2.06189542944388e+00 , -1.09277087517988e+00 ,  2.02627464285466e+00 ), (  5.71112913797729e-01 ,  6.17903871356173e-01 ,  2.96331702661885e+00 ), ( -5.84407225357038e-01 ,  3.52457161361140e-01 ,  3.16579506947285e+00 ), (  1.29808300234100e+00 ,  1.35716059408718e+00 ,  3.74347085400931e+00 ), (  2.11051658951145e+00 ,  2.73057782434961e+00 ,  5.71108290550791e+00 ), ( -3.44946298029435e-01 ,  2.90922405427321e+00 ,  4.97007105145024e+00 ), ( -1.11995272557718e+00 ,  3.06721448509341e+00 ,  5.87813983914951e+00 ), ( -5.34273816020181e-01 ,  3.51272907056477e+00 ,  3.82296040856855e+00 ), ( -7.08938024005226e-01 ,  5.42290903996785e+00 ,  2.47099945386640e+00 ), ( -2.74524092670153e+00 ,  3.92806879262504e+00 ,  2.85499848961593e+00 ), ( -3.81166370017355e+00 ,  4.53768746639608e+00 ,  2.81352561754890e+00 ), ( -2.65804094852500e+00 ,  2.65011326083907e+00 ,  2.37135654085329e+00 ), ( -3.37135570146038e+00 ,  8.78996279269729e-01 ,  8.44773411197925e-01 ), ( -4.28429675100875e+00 ,  1.06338808313435e+00 ,  3.21804046963707e+00 ), ( -5.49174172778968e+00 ,  7.83649635099011e-01 ,  3.33628874320777e+00 ), ( -3.36554049793186e+00 ,  7.13762612627844e-01 ,  4.20057492811399e+00 ), ( -2.39001770562880e+00 , -3.24650284743465e-01 ,  6.15574359469104e+00 ), ( -4.46316681844048e+00 ,  9.43582332211813e-01 ,  6.43028464155246e+00 ), ( -5.36368064939316e+00 ,  5.90213136234558e-01 ,  7.21909765896476e+00 ), ( -6.27626132852270e+00 ,  3.62848016964581e+00 ,  6.75226337994972e+00 ), ( -6.97608264600132e+00 ,  4.29709777016449e+00 ,  7.49656462123632e+00 ), ( -6.69443026733839e+00 ,  3.16729775660245e+00 ,  5.51291958586983e+00 ), ( -4.11463016965820e+00 ,  2.24726037200533e+00 ,  6.39236656627899e+00 ), ( -4.05668823859352e+00 ,  4.55089935416450e+00 ,  7.27389451946626e+00 ) }
+colvars: Step 25, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 25, atom_groups_ids[size = 0] = 
+colvars: Step 25, atom_groups_refcount[size = 0] = 
+colvars: Step 25, atom_groups_masses[size = 0] = 
+colvars: Step 25, atom_groups_charges[size = 0] = 
+colvars: Step 25, atom_groups_coms[size = 0] = 
+colvars: Step 25, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 25, volmaps_ids[size = 0] = 
+colvars: Step 25, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 25
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   [2/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = fitting, cvc = 0
+colvars:   Calculating colvar "fitting", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   [1/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = main, cvc = 0
+colvars:     Colvar component no. 1 within colvar "one" has value (  9.99728636259111e-01 ,  1.38933216876204e-02 ,  1.29777530480416e-02 , -1.34613291247889e-02 ).
+colvars:   Calculating colvar "main", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating gradients of colvar "one".
+colvars:     Calculating fit gradients.
+colvars:     Colvar component no. 1 within colvar "main" has value (  6.90858635758027e+00 , -5.60407192347503e-01 , -5.36819646889094e-01 ,  6.11062700680115e+00 , -2.04029597893877e-01 ,  3.16350955306012e+00 ,  5.20802143080252e+00 ,  3.56947877976783e+00 ,  2.91032118387577e+00 ,  2.71077157037530e+00 ,  3.02148025757965e+00 , -9.01827391969891e-02 ,  1.17414646030816e+00 ,  1.17257197841184e-01 ,  1.69967540980046e+00 ,  8.44142830988299e-01 ,  1.98338664214562e+00 ,  5.02736607402698e+00 , -1.50447898552173e+00 ,  4.51302919656754e+00 ,  3.41660146457247e+00 , -3.78761014869642e+00 ,  1.81299166598222e+00 ,  2.00533985501840e+00 , -3.67692497938528e+00 ,  7.24104000983912e-02 ,  5.45877291154939e+00 , -4.80734421837152e+00 ,  3.24896814727340e+00 ,  7.26120990324001e+00 ).
+colvars:   Calculating gradients of colvar "main".
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating gradients of colvar "main".
+colvars:     Colvar component no. 1 within colvar "fitting" has value (  8.30509683048428e+00 ,  4.19726743115742e-02 , -7.29420068900795e-01 ,  6.90858635758027e+00 , -5.60407192347503e-01 , -5.36819646889094e-01 ,  7.03096231788356e+00 , -2.05759628372070e+00 , -9.10675140152154e-01 ,  6.18256560831461e+00 , -3.89449280476306e-01 ,  7.68336493220592e-01 ,  4.94918949489411e+00 , -1.43972039804972e-01 ,  7.36571172886984e-01 ,  6.81980136982472e+00 , -2.78930188770548e-01 ,  1.94902243948162e+00 ,  6.11062700680115e+00 , -2.04029597893877e-01 ,  3.16350955306012e+00 ,  7.09011449914290e+00 , -3.45412965332306e-01 ,  4.34002419301881e+00 ,  5.30626808702853e+00 ,  1.07454551036636e+00 ,  3.35385567648144e+00 ,  4.13151004505906e+00 ,  1.01244341565045e+00 ,  3.71272619928229e+00 ,  5.82363877636823e+00 ,  2.25227858979188e+00 ,  2.98059851063313e+00 ,  5.20802143080252e+00 ,  3.56947877976783e+00 ,  2.91032118387577e+00 ,  6.31741170892816e+00 ,  4.49252427379011e+00 ,  2.31490075583518e+00 ,  3.86259931137073e+00 ,  3.67383767030136e+00 ,  2.03799865316075e+00 ,  2.79436170687385e+00 ,  4.16929728906941e+00 ,  2.45969835125011e+00 ,  3.93444207446705e+00 ,  3.22189484664495e+00 ,  7.29808113571796e-01 ,  2.71077157037530e+00 ,  3.02148025757965e+00 , -9.01827391969891e-02 ,  3.08519519187245e+00 ,  2.67306416894080e+00 , -1.52743548860715e+00 ,  1.57152680563267e+00 ,  2.17043107982995e+00 ,  4.25533836955124e-01 ,  3.79297677549126e-01 ,  2.61014137245973e+00 ,  4.87751923694815e-01 ,  2.07488120184109e+00 ,  1.13557997747480e+00 ,  1.04709733854309e+00 ,  1.17414646030816e+00 ,  1.17257197841184e-01 ,  1.69967540980046e+00 ,  2.06189542944388e+00 , -1.09277087517988e+00 ,  2.02627464285466e+00 ,  5.71112913797729e-01 ,  6.17903871356173e-01 ,  2.96331702661885e+00 , -5.84407225357038e-01 ,  3.52457161361140e-01 ,  3.16579506947285e+00 ,  1.29808300234100e+00 ,  1.35716059408718e+00 ,  3.74347085400931e+00 ,  8.44142830988299e-01 ,  1.98338664214562e+00 ,  5.02736607402698e+00 ,  2.11051658951145e+00 ,  2.73057782434961e+00 ,  5.71108290550791e+00 , -3.44946298029435e-01 ,  2.90922405427321e+00 ,  4.97007105145024e+00 , -1.11995272557718e+00 ,  3.06721448509341e+00 ,  5.87813983914951e+00 , -5.34273816020181e-01 ,  3.51272907056477e+00 ,  3.82296040856855e+00 , -1.50447898552173e+00 ,  4.51302919656754e+00 ,  3.41660146457247e+00 , -7.08938024005226e-01 ,  5.42290903996785e+00 ,  2.47099945386640e+00 , -2.74524092670153e+00 ,  3.92806879262504e+00 ,  2.85499848961593e+00 , -3.81166370017355e+00 ,  4.53768746639608e+00 ,  2.81352561754890e+00 , -2.65804094852500e+00 ,  2.65011326083907e+00 ,  2.37135654085329e+00 , -3.78761014869642e+00 ,  1.81299166598222e+00 ,  2.00533985501840e+00 , -3.37135570146038e+00 ,  8.78996279269729e-01 ,  8.44773411197925e-01 , -4.28429675100875e+00 ,  1.06338808313435e+00 ,  3.21804046963707e+00 , -5.49174172778968e+00 ,  7.83649635099011e-01 ,  3.33628874320777e+00 , -3.36554049793186e+00 ,  7.13762612627844e-01 ,  4.20057492811399e+00 , -3.67692497938528e+00 ,  7.24104000983912e-02 ,  5.45877291154939e+00 , -2.39001770562880e+00 , -3.24650284743465e-01 ,  6.15574359469104e+00 , -4.46316681844048e+00 ,  9.43582332211813e-01 ,  6.43028464155246e+00 , -5.36368064939316e+00 ,  5.90213136234558e-01 ,  7.21909765896476e+00 , -6.27626132852270e+00 ,  3.62848016964581e+00 ,  6.75226337994972e+00 , -6.97608264600132e+00 ,  4.29709777016449e+00 ,  7.49656462123632e+00 , -6.69443026733839e+00 ,  3.16729775660245e+00 ,  5.51291958586983e+00 , -4.11463016965820e+00 ,  2.24726037200533e+00 ,  6.39236656627899e+00 , -4.80734421837152e+00 ,  3.24896814727340e+00 ,  7.26120990324001e+00 , -4.05668823859352e+00 ,  4.55089935416450e+00 ,  7.27389451946626e+00 ).
+colvars:   Done calculating colvar "main".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:   Calculating gradients of colvar "fitting".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating gradients of colvar "fitting".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:   Done calculating colvar "fitting".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value (  9.99728636259111e-01 ,  1.38933216876204e-02 ,  1.29777530480416e-02 , -1.34613291247889e-02 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "main"'s properties.
+colvars:   Colvar "main" has value (  6.90858635758027e+00 , -5.60407192347503e-01 , -5.36819646889094e-01 ,  6.11062700680115e+00 , -2.04029597893877e-01 ,  3.16350955306012e+00 ,  5.20802143080252e+00 ,  3.56947877976783e+00 ,  2.91032118387577e+00 ,  2.71077157037530e+00 ,  3.02148025757965e+00 , -9.01827391969891e-02 ,  1.17414646030816e+00 ,  1.17257197841184e-01 ,  1.69967540980046e+00 ,  8.44142830988299e-01 ,  1.98338664214562e+00 ,  5.02736607402698e+00 , -1.50447898552173e+00 ,  4.51302919656754e+00 ,  3.41660146457247e+00 , -3.78761014869642e+00 ,  1.81299166598222e+00 ,  2.00533985501840e+00 , -3.67692497938528e+00 ,  7.24104000983912e-02 ,  5.45877291154939e+00 , -4.80734421837152e+00 ,  3.24896814727340e+00 ,  7.26120990324001e+00 ).
+colvars:   Done calculating colvar "main"'s properties.
+colvars:   Calculating colvar "fitting"'s properties.
+colvars:   Colvar "fitting" has value (  8.30509683048428e+00 ,  4.19726743115742e-02 , -7.29420068900795e-01 ,  6.90858635758027e+00 , -5.60407192347503e-01 , -5.36819646889094e-01 ,  7.03096231788356e+00 , -2.05759628372070e+00 , -9.10675140152154e-01 ,  6.18256560831461e+00 , -3.89449280476306e-01 ,  7.68336493220592e-01 ,  4.94918949489411e+00 , -1.43972039804972e-01 ,  7.36571172886984e-01 ,  6.81980136982472e+00 , -2.78930188770548e-01 ,  1.94902243948162e+00 ,  6.11062700680115e+00 , -2.04029597893877e-01 ,  3.16350955306012e+00 ,  7.09011449914290e+00 , -3.45412965332306e-01 ,  4.34002419301881e+00 ,  5.30626808702853e+00 ,  1.07454551036636e+00 ,  3.35385567648144e+00 ,  4.13151004505906e+00 ,  1.01244341565045e+00 ,  3.71272619928229e+00 ,  5.82363877636823e+00 ,  2.25227858979188e+00 ,  2.98059851063313e+00 ,  5.20802143080252e+00 ,  3.56947877976783e+00 ,  2.91032118387577e+00 ,  6.31741170892816e+00 ,  4.49252427379011e+00 ,  2.31490075583518e+00 ,  3.86259931137073e+00 ,  3.67383767030136e+00 ,  2.03799865316075e+00 ,  2.79436170687385e+00 ,  4.16929728906941e+00 ,  2.45969835125011e+00 ,  3.93444207446705e+00 ,  3.22189484664495e+00 ,  7.29808113571796e-01 ,  2.71077157037530e+00 ,  3.02148025757965e+00 , -9.01827391969891e-02 ,  3.08519519187245e+00 ,  2.67306416894080e+00 , -1.52743548860715e+00 ,  1.57152680563267e+00 ,  2.17043107982995e+00 ,  4.25533836955124e-01 ,  3.79297677549126e-01 ,  2.61014137245973e+00 ,  4.87751923694815e-01 ,  2.07488120184109e+00 ,  1.13557997747480e+00 ,  1.04709733854309e+00 ,  1.17414646030816e+00 ,  1.17257197841184e-01 ,  1.69967540980046e+00 ,  2.06189542944388e+00 , -1.09277087517988e+00 ,  2.02627464285466e+00 ,  5.71112913797729e-01 ,  6.17903871356173e-01 ,  2.96331702661885e+00 , -5.84407225357038e-01 ,  3.52457161361140e-01 ,  3.16579506947285e+00 ,  1.29808300234100e+00 ,  1.35716059408718e+00 ,  3.74347085400931e+00 ,  8.44142830988299e-01 ,  1.98338664214562e+00 ,  5.02736607402698e+00 ,  2.11051658951145e+00 ,  2.73057782434961e+00 ,  5.71108290550791e+00 , -3.44946298029435e-01 ,  2.90922405427321e+00 ,  4.97007105145024e+00 , -1.11995272557718e+00 ,  3.06721448509341e+00 ,  5.87813983914951e+00 , -5.34273816020181e-01 ,  3.51272907056477e+00 ,  3.82296040856855e+00 , -1.50447898552173e+00 ,  4.51302919656754e+00 ,  3.41660146457247e+00 , -7.08938024005226e-01 ,  5.42290903996785e+00 ,  2.47099945386640e+00 , -2.74524092670153e+00 ,  3.92806879262504e+00 ,  2.85499848961593e+00 , -3.81166370017355e+00 ,  4.53768746639608e+00 ,  2.81352561754890e+00 , -2.65804094852500e+00 ,  2.65011326083907e+00 ,  2.37135654085329e+00 , -3.78761014869642e+00 ,  1.81299166598222e+00 ,  2.00533985501840e+00 , -3.37135570146038e+00 ,  8.78996279269729e-01 ,  8.44773411197925e-01 , -4.28429675100875e+00 ,  1.06338808313435e+00 ,  3.21804046963707e+00 , -5.49174172778968e+00 ,  7.83649635099011e-01 ,  3.33628874320777e+00 , -3.36554049793186e+00 ,  7.13762612627844e-01 ,  4.20057492811399e+00 , -3.67692497938528e+00 ,  7.24104000983912e-02 ,  5.45877291154939e+00 , -2.39001770562880e+00 , -3.24650284743465e-01 ,  6.15574359469104e+00 , -4.46316681844048e+00 ,  9.43582332211813e-01 ,  6.43028464155246e+00 , -5.36368064939316e+00 ,  5.90213136234558e-01 ,  7.21909765896476e+00 , -6.27626132852270e+00 ,  3.62848016964581e+00 ,  6.75226337994972e+00 , -6.97608264600132e+00 ,  4.29709777016449e+00 ,  7.49656462123632e+00 , -6.69443026733839e+00 ,  3.16729775660245e+00 ,  5.51291958586983e+00 , -4.11463016965820e+00 ,  2.24726037200533e+00 ,  6.39236656627899e+00 , -4.80734421837152e+00 ,  3.24896814727340e+00 ,  7.26120990324001e+00 , -4.05668823859352e+00 ,  4.55089935416450e+00 ,  7.27389451946626e+00 ).
+colvars:   Done calculating colvar "fitting"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( -0.219486 , 17.214 , 17.2433 , 18.0897 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( -0.219486 , 17.214 , 17.2433 , 18.0897 ) to colvar "one".
+colvars: Adding total bias energy: 11.5117
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "main".
+colvars:   Done updating colvar "main".
+colvars:   Updating colvar "fitting".
+colvars:   Done updating colvar "fitting".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( -0.219486 , 17.214 , 17.2433 , 18.0897 )
+colvars:   Applying force on main group :
+colvars:   ( -0.0904019 , 0.385704 , -0.484602 )
+colvars:   ( 0.0154771 , 0.0388302 , -0.308709 )
+colvars:   ( -0.0463635 , 0.105738 , 0.0953698 )
+colvars:   ( -0.116598 , 0.311557 , 0.0693746 )
+colvars:   ( -0.0214355 , 0.119686 , -0.22035 )
+colvars:   ( 0.08403 , -0.22667 , -0.0420161 )
+colvars:   ( 0.00738743 , -0.105468 , 0.315807 )
+colvars:   ( -0.0495642 , 0.0828429 , 0.214732 )
+colvars:   ( 0.0809418 , -0.235896 , 0.0251056 )
+colvars:   ( 0.136527 , -0.476323 , 0.335288 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.0245304 , -0.0995721 , 0.0963105 )
+colvars:   ( 0.0199419 , -0.0820818 , 0.0832288 )
+colvars:   ( 0.0265278 , -0.0974873 , 0.0598491 )
+colvars:   ( 0.01238 , -0.0557945 , 0.0726963 )
+colvars:   ( 0.0125256 , -0.0536844 , 0.0615274 )
+colvars:   ( 0.00555872 , -0.0349756 , 0.0757743 )
+colvars:   ( -0.00253506 , -0.00798516 , 0.0694818 )
+colvars:   ( -0.00862459 , 0.00983841 , 0.0755412 )
+colvars:   ( -0.00210133 , -0.00265706 , 0.0403733 )
+colvars:   ( -0.0057774 , 0.00993201 , 0.0360791 )
+colvars:   ( 0.00268726 , -0.012979 , 0.0195524 )
+colvars:   ( 0.00402788 , -0.0106585 , -0.00892308 )
+colvars:   ( 0.0089817 , -0.0221501 , -0.0269263 )
+colvars:   ( 0.00867465 , -0.0239088 , -0.0150701 )
+colvars:   ( 0.00656075 , -0.0136703 , -0.0305759 )
+colvars:   ( 0.0150112 , -0.0468811 , -0.0021381 )
+colvars:   ( 0.0197088 , -0.0610779 , -0.00486829 )
+colvars:   ( 0.0276378 , -0.0889194 , 0.00738337 )
+colvars:   ( 0.0142956 , -0.0471594 , 0.00888643 )
+colvars:   ( 0.0142481 , -0.0443508 , -0.00266869 )
+colvars:   ( 0.00933488 , -0.0372259 , 0.033757 )
+colvars:   ( 0.00319616 , -0.021226 , 0.0484179 )
+colvars:   ( -0.000768369 , -0.0152485 , 0.0768183 )
+colvars:   ( -0.00374333 , 0.00420433 , 0.0330733 )
+colvars:   ( -0.00580058 , 0.0112704 , 0.0305798 )
+colvars:   ( -0.00729235 , 0.0180649 , 0.0215098 )
+colvars:   ( -0.0133036 , 0.0410599 , 0.00401815 )
+colvars:   ( -0.0163261 , 0.0523986 , -0.00380717 )
+colvars:   ( -0.00978497 , 0.0359003 , -0.0218213 )
+colvars:   ( -0.0138177 , 0.0501868 , -0.028601 )
+colvars:   ( -0.00203339 , 0.0148295 , -0.036565 )
+colvars:   ( 0.00229658 , 0.00667381 , -0.0605105 )
+colvars:   ( 0.0105127 , -0.0162493 , -0.073576 )
+colvars:   ( 0.00433869 , -0.00113699 , -0.0545724 )
+colvars:   ( 0.0033099 , 0.00566561 , -0.0700282 )
+colvars:   ( 0.00712382 , -0.0152244 , -0.0315443 )
+colvars:   ( 0.00862418 , -0.0220796 , -0.0223286 )
+colvars:   ( 0.0131479 , -0.0419064 , 0.0017977 )
+colvars:   ( 0.000554388 , 0.00145041 , -0.0139089 )
+colvars:   ( 0.000490214 , 0.0030017 , -0.0197714 )
+colvars:   ( -0.00648555 , 0.0204802 , -5.53434e-05 )
+colvars:   ( -0.0146744 , 0.0444839 , 0.00793778 )
+colvars:   ( -0.0205265 , 0.0580901 , 0.0290718 )
+colvars:   ( -0.0189491 , 0.0634643 , -0.0159252 )
+colvars:   ( -0.0226488 , 0.075453 , -0.0172855 )
+colvars:   ( -0.0169022 , 0.0724877 , -0.0832236 )
+colvars:   ( -0.0200147 , 0.0866758 , -0.102197 )
+colvars:   ( -0.00862298 , 0.0463953 , -0.0833778 )
+colvars:   ( -0.0186271 , 0.0668989 , -0.0352706 )
+colvars:   ( -0.0223862 , 0.0842082 , -0.0589417 )
+colvars:   ( -0.0244813 , 0.0931762 , -0.0691836 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 25.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: colvarmodule::end_of_step(), step = 25.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "main".
+colvars:   End of step for colvar "fitting".
+colvars: ----------------------------------------------------------------------
+colvars: Step 25, atoms_new_colvar_forces = { ( -7.04600443638351e-02 ,  3.03621747458522e-01 , -4.01373682028473e-01 ), (  1.29420506857990e-02 ,  3.08450317799853e-02 , -2.39227221868054e-01 ), ( -4.23355906274467e-02 ,  9.50793160624864e-02 ,  8.64467007486022e-02 ), ( -9.68894888293516e-02 ,  2.50479150966912e-01 ,  6.45062578129430e-02 ), ( -1.82393338200141e-02 ,  9.84602010337278e-02 , -1.71931658781829e-01 ), (  7.07263478012350e-02 , -1.85609672059077e-01 , -3.79978980760433e-02 ), (  9.68400550810402e-03 , -9.87944561148575e-02 ,  2.55296819269016e-01 ), ( -4.09399777928876e-02 ,  6.07633323078664e-02 ,  1.92403592972447e-01 ), (  6.62674376926361e-02 , -1.91412527838396e-01 ,  3.30433713295305e-02 ), (  1.14140727837322e-01 , -3.92115243802243e-01 ,  2.76345875640083e-01 ), (  2.45303535326015e-02 , -9.95720517518532e-02 ,  9.63105281691545e-02 ), (  2.65278426707223e-02 , -9.74872741208499e-02 ,  5.98491237917058e-02 ), (  1.23800078595191e-02 , -5.57945041990639e-02 ,  7.26963423269236e-02 ), (  1.25256232080886e-02 , -5.36844439703333e-02 ,  6.15274102361732e-02 ), (  5.55871954717284e-03 , -3.49756477161695e-02 ,  7.57742636763354e-02 ), ( -8.62458743879690e-03 ,  9.83841075458371e-03 ,  7.55411808127873e-02 ), ( -2.10133459875127e-03 , -2.65705587569528e-03 ,  4.03733078812120e-02 ), ( -5.77739600858532e-03 ,  9.93201495398462e-03 ,  3.60790735980493e-02 ), (  2.68726300921176e-03 , -1.29789758403624e-02 ,  1.95524417854630e-02 ), (  8.98170264457942e-03 , -2.21500931356782e-02 , -2.69262680091888e-02 ), (  8.67464681814414e-03 , -2.39087709180257e-02 , -1.50701443449332e-02 ), (  6.56074612158967e-03 , -1.36702589485719e-02 , -3.05758637567222e-02 ), (  1.50111682037605e-02 , -4.68811361083810e-02 , -2.13810104570518e-03 ), (  2.76377619824813e-02 , -8.89193875459930e-02 ,  7.38337491409857e-03 ), (  1.42956328492329e-02 , -4.71593898002372e-02 ,  8.88642649261350e-03 ), (  1.42480549426660e-02 , -4.43507918114741e-02 , -2.66868998230111e-03 ), (  9.33487811850630e-03 , -3.72258735497682e-02 ,  3.37570127503085e-02 ), ( -7.68369119173247e-04 , -1.52484894295288e-02 ,  7.68183269009158e-02 ), ( -3.74332602967186e-03 ,  4.20432533857040e-03 ,  3.30732666132640e-02 ), ( -5.80058286933925e-03 ,  1.12703919993963e-02 ,  3.05797902919005e-02 ), ( -7.29234650113122e-03 ,  1.80648763741093e-02 ,  2.15098284387671e-02 ), ( -1.63260769480337e-02 ,  5.23986038060843e-02 , -3.80716611556857e-03 ), ( -9.78497055648197e-03 ,  3.59002867510908e-02 , -2.18212967568863e-02 ), ( -1.38177140907221e-02 ,  5.01868220910697e-02 , -2.86010179352413e-02 ), ( -2.03339071916587e-03 ,  1.48294691070948e-02 , -3.65649683550387e-02 ), (  1.05127471287825e-02 , -1.62492873763924e-02 , -7.35760043117994e-02 ), (  4.33869355337769e-03 , -1.13698546157585e-03 , -5.45723770452254e-02 ), (  3.30989754432303e-03 ,  5.66560766362085e-03 , -7.00281639538081e-02 ), (  7.12381538260144e-03 , -1.52244133889981e-02 , -3.15443190776360e-02 ), (  1.31478892206905e-02 , -4.19063984404894e-02 ,  1.79769937088845e-03 ), (  5.54388479922564e-04 ,  1.45041162698810e-03 , -1.39089157145296e-02 ), (  4.90214236116315e-04 ,  3.00169662343026e-03 , -1.97713882165925e-02 ), ( -6.48554752146524e-03 ,  2.04801681670990e-02 , -5.53434019236684e-05 ), ( -2.05264663856608e-02 ,  5.80900538781189e-02 ,  2.90718102447906e-02 ), ( -1.89490503248258e-02 ,  6.34642763608981e-02 , -1.59251829016669e-02 ), ( -2.26487578411400e-02 ,  7.54529703717812e-02 , -1.72854851773508e-02 ), ( -1.69021686492795e-02 ,  7.24877434965381e-02 , -8.32235613476904e-02 ), ( -2.00147470785519e-02 ,  8.66757664758654e-02 , -1.02197102389267e-01 ), ( -8.62297525244983e-03 ,  4.63953041892996e-02 , -8.33777736619381e-02 ), ( -1.86270819201375e-02 ,  6.68989416403372e-02 , -3.52706493301954e-02 ), ( -2.44812912922878e-02 ,  9.31762079245552e-02 , -6.91835824823653e-02 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 25, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 25, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: getnumatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: Executing script function "cv_getnumatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: getnumactiveatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: Executing script function "cv_getnumactiveatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: getnumactiveatomgroups
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: Executing script function "cv_getnumactiveatomgroups"
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 26
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 26, atoms_ids[size = 51] = { 3, 13, 23, 33, 43, 53, 63, 73, 83, 98, 0, 5, 9, 10, 11, 15, 19, 20, 21, 25, 29, 30, 31, 35, 39, 40, 41, 45, 49, 50, 51, 55, 59, 60, 61, 65, 69, 70, 71, 75, 79, 80, 81, 85, 89, 90, 91, 92, 93, 96, 100 }
+colvars: Step 26, atoms_refcount[size = 51] = { 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2 }
+colvars: Step 26, atoms_masses[size = 51] = { 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011 }
+colvars: Step 26, atoms_charges[size = 51] = { -0.1, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, -0.62, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, -0.27 }
+colvars: Step 26, atoms_positions[size = 51] = { (  6.90102500734281e+00 , -5.64367944466917e-01 , -5.31895472653596e-01 ), (  6.09988229106924e+00 , -2.11050660963089e-01 ,  3.16062127289817e+00 ), (  5.19776191426564e+00 ,  3.56707235622104e+00 ,  2.90597508054540e+00 ), (  2.72244054439072e+00 ,  3.02901974791788e+00 , -8.66264111316608e-02 ), (  1.18043125377318e+00 ,  1.18598686751984e-01 ,  1.69792049273255e+00 ), (  8.47820394290413e-01 ,  1.98278709727219e+00 ,  5.02811433264652e+00 ), ( -1.49808669994827e+00 ,  4.50650268249983e+00 ,  3.41495694818442e+00 ), ( -3.79019292155199e+00 ,  1.81735424155422e+00 ,  2.00681437172922e+00 ), ( -3.67441092319199e+00 ,  7.60406688373056e-02 ,  5.46566218960245e+00 ), ( -4.80897022566677e+00 ,  3.25782791559000e+00 ,  7.26180238293391e+00 ), (  8.30368677824060e+00 ,  4.21514639867546e-02 , -7.25483239462402e-01 ), (  7.02631696893803e+00 , -2.05902021594483e+00 , -9.04858631459834e-01 ), (  6.18027929939676e+00 , -3.87258551997490e-01 ,  7.76908533178730e-01 ), (  4.94635525129989e+00 , -1.42297358459208e-01 ,  7.38193464644724e-01 ), (  6.81478636320642e+00 , -2.82677086748113e-01 ,  1.95601664521508e+00 ), (  7.09533673500577e+00 , -3.43712735060751e-01 ,  4.34634932218721e+00 ), (  5.30391534227458e+00 ,  1.07134671305850e+00 ,  3.35496523470085e+00 ), (  4.13150456167252e+00 ,  1.01057706977931e+00 ,  3.71970989786194e+00 ), (  5.82299879891212e+00 ,  2.25100771330774e+00 ,  2.97895941057775e+00 ), (  6.31558836881746e+00 ,  4.48958280947361e+00 ,  2.30663083731284e+00 ), (  3.86079348373964e+00 ,  3.66745459732436e+00 ,  2.03559542421506e+00 ), (  2.79725093845983e+00 ,  4.16984183248884e+00 ,  2.45430299474857e+00 ), (  3.93011538123333e+00 ,  3.21660945421813e+00 ,  7.30861396235425e-01 ), (  3.09176835337043e+00 ,  2.66690987352894e+00 , -1.53174182575978e+00 ), (  1.56367585376442e+00 ,  2.17317718188026e+00 ,  4.24205684149011e-01 ), (  3.83975554418137e-01 ,  2.61283514762871e+00 ,  4.82483676808177e-01 ), (  2.07612105190919e+00 ,  1.14219567399683e+00 ,  1.04462002184962e+00 ), (  2.06604155080176e+00 , -1.09235211238995e+00 ,  2.02962454986394e+00 ), (  5.72511969974605e-01 ,  6.18119250873497e-01 ,  2.96447453935603e+00 ), ( -5.83440058048653e-01 ,  3.53192779370295e-01 ,  3.16816645334375e+00 ), (  1.29468604784806e+00 ,  1.36224346130530e+00 ,  3.74222980710584e+00 ), (  2.11103025543746e+00 ,  2.73736623031006e+00 ,  5.71521863137289e+00 ), ( -3.47516467749870e-01 ,  2.90770332308804e+00 ,  4.96896590208285e+00 ), ( -1.11767462941623e+00 ,  3.06784857995853e+00 ,  5.87772301608539e+00 ), ( -5.37619378897362e-01 ,  3.51139430435178e+00 ,  3.81546413541767e+00 ), ( -7.13712984922438e-01 ,  5.42508155429137e+00 ,  2.47232083085061e+00 ), ( -2.74418492020547e+00 ,  3.93463113198724e+00 ,  2.84322901422040e+00 ), ( -3.81029734284168e+00 ,  4.54311657416575e+00 ,  2.81369239552076e+00 ), ( -2.66521730461956e+00 ,  2.64464341625580e+00 ,  2.36703818251505e+00 ), ( -3.36859747820250e+00 ,  8.77384991456883e-01 ,  8.38189657257807e-01 ), ( -4.27504993146447e+00 ,  1.05987411004896e+00 ,  3.22282745730501e+00 ), ( -5.48945484200930e+00 ,  7.77049854240671e-01 ,  3.33760630244013e+00 ), ( -3.36681680575928e+00 ,  7.18088213962232e-01 ,  4.19477821135669e+00 ), ( -2.38839256737455e+00 , -3.24502407433307e-01 ,  6.15138672061077e+00 ), ( -4.46583672971628e+00 ,  9.35756288775792e-01 ,  6.42834013727742e+00 ), ( -5.36309063025825e+00 ,  5.87795721969000e-01 ,  7.21702085983190e+00 ), ( -6.28488306170113e+00 ,  3.63011350154007e+00 ,  6.75379914568836e+00 ), ( -6.98022282152255e+00 ,  4.29723711842134e+00 ,  7.50030943228954e+00 ), ( -6.68273006685559e+00 ,  3.16545433156216e+00 ,  5.51647699185910e+00 ), ( -4.11170288339109e+00 ,  2.24935048324457e+00 ,  6.39214102080456e+00 ), ( -4.04812797729058e+00 ,  4.54940256274560e+00 ,  7.27327687313751e+00 ) }
+colvars: Step 26, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 26, atom_groups_ids[size = 0] = 
+colvars: Step 26, atom_groups_refcount[size = 0] = 
+colvars: Step 26, atom_groups_masses[size = 0] = 
+colvars: Step 26, atom_groups_charges[size = 0] = 
+colvars: Step 26, atom_groups_coms[size = 0] = 
+colvars: Step 26, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 26, volmaps_ids[size = 0] = 
+colvars: Step 26, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 26
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   [3/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = main, cvc = 0
+colvars:   Calculating colvar components.
+colvars:   [2/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = fitting, cvc = 0
+colvars:   Calculating colvar "fitting", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar "main", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:     Colvar component no. 1 within colvar "one" has value (  9.99719415689473e-01 ,  1.40430139976915e-02 ,  1.31736646150011e-02 , -1.37963115349980e-02 ).
+colvars:   Calculating gradients of colvar "one".
+colvars:     Calculating fit gradients.
+colvars:     Colvar component no. 1 within colvar "main" has value (  6.90102500734281e+00 , -5.64367944466917e-01 , -5.31895472653596e-01 ,  6.09988229106924e+00 , -2.11050660963089e-01 ,  3.16062127289817e+00 ,  5.19776191426564e+00 ,  3.56707235622104e+00 ,  2.90597508054540e+00 ,  2.72244054439072e+00 ,  3.02901974791788e+00 , -8.66264111316608e-02 ,  1.18043125377318e+00 ,  1.18598686751984e-01 ,  1.69792049273255e+00 ,  8.47820394290413e-01 ,  1.98278709727219e+00 ,  5.02811433264652e+00 , -1.49808669994827e+00 ,  4.50650268249983e+00 ,  3.41495694818442e+00 , -3.79019292155199e+00 ,  1.81735424155422e+00 ,  2.00681437172922e+00 , -3.67441092319199e+00 ,  7.60406688373056e-02 ,  5.46566218960245e+00 , -4.80897022566677e+00 ,  3.25782791559000e+00 ,  7.26180238293391e+00 ).
+colvars:   Calculating gradients of colvar "main".
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating gradients of colvar "main".
+colvars:     ( 0 , 0 , 0 )
+colvars:   Done calculating colvar "main".
+colvars:     ( 0 , 0 , 0 )
+colvars:     Colvar component no. 1 within colvar "fitting" has value (  8.30368677824060e+00 ,  4.21514639867546e-02 , -7.25483239462402e-01 ,  6.90102500734281e+00 , -5.64367944466917e-01 , -5.31895472653596e-01 ,  7.02631696893803e+00 , -2.05902021594483e+00 , -9.04858631459834e-01 ,  6.18027929939676e+00 , -3.87258551997490e-01 ,  7.76908533178730e-01 ,  4.94635525129989e+00 , -1.42297358459208e-01 ,  7.38193464644724e-01 ,  6.81478636320642e+00 , -2.82677086748113e-01 ,  1.95601664521508e+00 ,  6.09988229106924e+00 , -2.11050660963089e-01 ,  3.16062127289817e+00 ,  7.09533673500577e+00 , -3.43712735060751e-01 ,  4.34634932218721e+00 ,  5.30391534227458e+00 ,  1.07134671305850e+00 ,  3.35496523470085e+00 ,  4.13150456167252e+00 ,  1.01057706977931e+00 ,  3.71970989786194e+00 ,  5.82299879891212e+00 ,  2.25100771330774e+00 ,  2.97895941057775e+00 ,  5.19776191426564e+00 ,  3.56707235622104e+00 ,  2.90597508054540e+00 ,  6.31558836881746e+00 ,  4.48958280947361e+00 ,  2.30663083731284e+00 ,  3.86079348373964e+00 ,  3.66745459732436e+00 ,  2.03559542421506e+00 ,  2.79725093845983e+00 ,  4.16984183248884e+00 ,  2.45430299474857e+00 ,  3.93011538123333e+00 ,  3.21660945421813e+00 ,  7.30861396235425e-01 ,  2.72244054439072e+00 ,  3.02901974791788e+00 , -8.66264111316608e-02 ,  3.09176835337043e+00 ,  2.66690987352894e+00 , -1.53174182575978e+00 ,  1.56367585376442e+00 ,  2.17317718188026e+00 ,  4.24205684149011e-01 ,  3.83975554418137e-01 ,  2.61283514762871e+00 ,  4.82483676808177e-01 ,  2.07612105190919e+00 ,  1.14219567399683e+00 ,  1.04462002184962e+00 ,  1.18043125377318e+00 ,  1.18598686751984e-01 ,  1.69792049273255e+00 ,  2.06604155080176e+00 , -1.09235211238995e+00 ,  2.02962454986394e+00 ,  5.72511969974605e-01 ,  6.18119250873497e-01 ,  2.96447453935603e+00 , -5.83440058048653e-01 ,  3.53192779370295e-01 ,  3.16816645334375e+00 ,  1.29468604784806e+00 ,  1.36224346130530e+00 ,  3.74222980710584e+00 ,  8.47820394290413e-01 ,  1.98278709727219e+00 ,  5.02811433264652e+00 ,  2.11103025543746e+00 ,  2.73736623031006e+00 ,  5.71521863137289e+00 , -3.47516467749870e-01 ,  2.90770332308804e+00 ,  4.96896590208285e+00 , -1.11767462941623e+00 ,  3.06784857995853e+00 ,  5.87772301608539e+00 , -5.37619378897362e-01 ,  3.51139430435178e+00 ,  3.81546413541767e+00 , -1.49808669994827e+00 ,  4.50650268249983e+00 ,  3.41495694818442e+00 , -7.13712984922438e-01 ,  5.42508155429137e+00 ,  2.47232083085061e+00 , -2.74418492020547e+00 ,  3.93463113198724e+00 ,  2.84322901422040e+00 , -3.81029734284168e+00 ,  4.54311657416575e+00 ,  2.81369239552076e+00 , -2.66521730461956e+00 ,  2.64464341625580e+00 ,  2.36703818251505e+00 , -3.79019292155199e+00 ,  1.81735424155422e+00 ,  2.00681437172922e+00 , -3.36859747820250e+00 ,  8.77384991456883e-01 ,  8.38189657257807e-01 , -4.27504993146447e+00 ,  1.05987411004896e+00 ,  3.22282745730501e+00 , -5.48945484200930e+00 ,  7.77049854240671e-01 ,  3.33760630244013e+00 , -3.36681680575928e+00 ,  7.18088213962232e-01 ,  4.19477821135669e+00 , -3.67441092319199e+00 ,  7.60406688373056e-02 ,  5.46566218960245e+00 , -2.38839256737455e+00 , -3.24502407433307e-01 ,  6.15138672061077e+00 , -4.46583672971628e+00 ,  9.35756288775792e-01 ,  6.42834013727742e+00 , -5.36309063025825e+00 ,  5.87795721969000e-01 ,  7.21702085983190e+00 , -6.28488306170113e+00 ,  3.63011350154007e+00 ,  6.75379914568836e+00 , -6.98022282152255e+00 ,  4.29723711842134e+00 ,  7.50030943228954e+00 , -6.68273006685559e+00 ,  3.16545433156216e+00 ,  5.51647699185910e+00 , -4.11170288339109e+00 ,  2.24935048324457e+00 ,  6.39214102080456e+00 , -4.80897022566677e+00 ,  3.25782791559000e+00 ,  7.26180238293391e+00 , -4.04812797729058e+00 ,  4.54940256274560e+00 ,  7.27327687313751e+00 ).
+colvars:   Calculating gradients of colvar "fitting".
+colvars:     Done calculating gradients of colvar "fitting".
+colvars:   Done calculating colvar "fitting".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value (  9.99719415689473e-01 ,  1.40430139976915e-02 ,  1.31736646150011e-02 , -1.37963115349980e-02 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "main"'s properties.
+colvars:   Colvar "main" has value (  6.90102500734281e+00 , -5.64367944466917e-01 , -5.31895472653596e-01 ,  6.09988229106924e+00 , -2.11050660963089e-01 ,  3.16062127289817e+00 ,  5.19776191426564e+00 ,  3.56707235622104e+00 ,  2.90597508054540e+00 ,  2.72244054439072e+00 ,  3.02901974791788e+00 , -8.66264111316608e-02 ,  1.18043125377318e+00 ,  1.18598686751984e-01 ,  1.69792049273255e+00 ,  8.47820394290413e-01 ,  1.98278709727219e+00 ,  5.02811433264652e+00 , -1.49808669994827e+00 ,  4.50650268249983e+00 ,  3.41495694818442e+00 , -3.79019292155199e+00 ,  1.81735424155422e+00 ,  2.00681437172922e+00 , -3.67441092319199e+00 ,  7.60406688373056e-02 ,  5.46566218960245e+00 , -4.80897022566677e+00 ,  3.25782791559000e+00 ,  7.26180238293391e+00 ).
+colvars:   Done calculating colvar "main"'s properties.
+colvars:   Calculating colvar "fitting"'s properties.
+colvars:   Colvar "fitting" has value (  8.30368677824060e+00 ,  4.21514639867546e-02 , -7.25483239462402e-01 ,  6.90102500734281e+00 , -5.64367944466917e-01 , -5.31895472653596e-01 ,  7.02631696893803e+00 , -2.05902021594483e+00 , -9.04858631459834e-01 ,  6.18027929939676e+00 , -3.87258551997490e-01 ,  7.76908533178730e-01 ,  4.94635525129989e+00 , -1.42297358459208e-01 ,  7.38193464644724e-01 ,  6.81478636320642e+00 , -2.82677086748113e-01 ,  1.95601664521508e+00 ,  6.09988229106924e+00 , -2.11050660963089e-01 ,  3.16062127289817e+00 ,  7.09533673500577e+00 , -3.43712735060751e-01 ,  4.34634932218721e+00 ,  5.30391534227458e+00 ,  1.07134671305850e+00 ,  3.35496523470085e+00 ,  4.13150456167252e+00 ,  1.01057706977931e+00 ,  3.71970989786194e+00 ,  5.82299879891212e+00 ,  2.25100771330774e+00 ,  2.97895941057775e+00 ,  5.19776191426564e+00 ,  3.56707235622104e+00 ,  2.90597508054540e+00 ,  6.31558836881746e+00 ,  4.48958280947361e+00 ,  2.30663083731284e+00 ,  3.86079348373964e+00 ,  3.66745459732436e+00 ,  2.03559542421506e+00 ,  2.79725093845983e+00 ,  4.16984183248884e+00 ,  2.45430299474857e+00 ,  3.93011538123333e+00 ,  3.21660945421813e+00 ,  7.30861396235425e-01 ,  2.72244054439072e+00 ,  3.02901974791788e+00 , -8.66264111316608e-02 ,  3.09176835337043e+00 ,  2.66690987352894e+00 , -1.53174182575978e+00 ,  1.56367585376442e+00 ,  2.17317718188026e+00 ,  4.24205684149011e-01 ,  3.83975554418137e-01 ,  2.61283514762871e+00 ,  4.82483676808177e-01 ,  2.07612105190919e+00 ,  1.14219567399683e+00 ,  1.04462002184962e+00 ,  1.18043125377318e+00 ,  1.18598686751984e-01 ,  1.69792049273255e+00 ,  2.06604155080176e+00 , -1.09235211238995e+00 ,  2.02962454986394e+00 ,  5.72511969974605e-01 ,  6.18119250873497e-01 ,  2.96447453935603e+00 , -5.83440058048653e-01 ,  3.53192779370295e-01 ,  3.16816645334375e+00 ,  1.29468604784806e+00 ,  1.36224346130530e+00 ,  3.74222980710584e+00 ,  8.47820394290413e-01 ,  1.98278709727219e+00 ,  5.02811433264652e+00 ,  2.11103025543746e+00 ,  2.73736623031006e+00 ,  5.71521863137289e+00 , -3.47516467749870e-01 ,  2.90770332308804e+00 ,  4.96896590208285e+00 , -1.11767462941623e+00 ,  3.06784857995853e+00 ,  5.87772301608539e+00 , -5.37619378897362e-01 ,  3.51139430435178e+00 ,  3.81546413541767e+00 , -1.49808669994827e+00 ,  4.50650268249983e+00 ,  3.41495694818442e+00 , -7.13712984922438e-01 ,  5.42508155429137e+00 ,  2.47232083085061e+00 , -2.74418492020547e+00 ,  3.93463113198724e+00 ,  2.84322901422040e+00 , -3.81029734284168e+00 ,  4.54311657416575e+00 ,  2.81369239552076e+00 , -2.66521730461956e+00 ,  2.64464341625580e+00 ,  2.36703818251505e+00 , -3.79019292155199e+00 ,  1.81735424155422e+00 ,  2.00681437172922e+00 , -3.36859747820250e+00 ,  8.77384991456883e-01 ,  8.38189657257807e-01 , -4.27504993146447e+00 ,  1.05987411004896e+00 ,  3.22282745730501e+00 , -5.48945484200930e+00 ,  7.77049854240671e-01 ,  3.33760630244013e+00 , -3.36681680575928e+00 ,  7.18088213962232e-01 ,  4.19477821135669e+00 , -3.67441092319199e+00 ,  7.60406688373056e-02 ,  5.46566218960245e+00 , -2.38839256737455e+00 , -3.24502407433307e-01 ,  6.15138672061077e+00 , -4.46583672971628e+00 ,  9.35756288775792e-01 ,  6.42834013727742e+00 , -5.36309063025825e+00 ,  5.87795721969000e-01 ,  7.21702085983190e+00 , -6.28488306170113e+00 ,  3.63011350154007e+00 ,  6.75379914568836e+00 , -6.98022282152255e+00 ,  4.29723711842134e+00 ,  7.50030943228954e+00 , -6.68273006685559e+00 ,  3.16545433156216e+00 ,  5.51647699185910e+00 , -4.11170288339109e+00 ,  2.24935048324457e+00 ,  6.39214102080456e+00 , -4.80897022566677e+00 ,  3.25782791559000e+00 ,  7.26180238293391e+00 , -4.04812797729058e+00 ,  4.54940256274560e+00 ,  7.27327687313751e+00 ).
+colvars:   Done calculating colvar "fitting"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( -0.219086 , 17.2092 , 17.237 , 18.1004 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( -0.219086 , 17.2092 , 17.237 , 18.1004 ) to colvar "one".
+colvars: Adding total bias energy: 11.5118
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "main".
+colvars:   Done updating colvar "main".
+colvars:   Updating colvar "fitting".
+colvars:   Done updating colvar "fitting".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( -0.219086 , 17.2092 , 17.237 , 18.1004 )
+colvars:   Applying force on main group :
+colvars:   ( -0.0901832 , 0.385685 , -0.484565 )
+colvars:   ( 0.015529 , 0.0391122 , -0.308798 )
+colvars:   ( -0.0464393 , 0.105941 , 0.094915 )
+colvars:   ( -0.116555 , 0.311375 , 0.0691684 )
+colvars:   ( -0.0213131 , 0.119563 , -0.220131 )
+colvars:   ( 0.0839829 , -0.226485 , -0.0419367 )
+colvars:   ( 0.00725547 , -0.10545 , 0.315608 )
+colvars:   ( -0.0495543 , 0.0824925 , 0.214853 )
+colvars:   ( 0.0809439 , -0.236026 , 0.0255078 )
+colvars:   ( 0.136334 , -0.476208 , 0.335379 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.024485 , -0.0995714 , 0.0963342 )
+colvars:   ( 0.0199072 , -0.0820919 , 0.0832421 )
+colvars:   ( 0.026501 , -0.0975097 , 0.0598681 )
+colvars:   ( 0.0123529 , -0.0558037 , 0.0727007 )
+colvars:   ( 0.0125005 , -0.0536896 , 0.0615353 )
+colvars:   ( 0.00553612 , -0.0349888 , 0.0757667 )
+colvars:   ( -0.00255128 , -0.00799704 , 0.0694642 )
+colvars:   ( -0.00863701 , 0.0098207 , 0.0755114 )
+colvars:   ( -0.0021066 , -0.00267464 , 0.0403568 )
+colvars:   ( -0.00578124 , 0.00992045 , 0.036061 )
+colvars:   ( 0.00268985 , -0.0130083 , 0.0195391 )
+colvars:   ( 0.00404088 , -0.0106941 , -0.00893444 )
+colvars:   ( 0.00900227 , -0.0221994 , -0.0269356 )
+colvars:   ( 0.00868438 , -0.0239375 , -0.0150708 )
+colvars:   ( 0.0065763 , -0.013698 , -0.0305772 )
+colvars:   ( 0.0150112 , -0.0469046 , -0.00212867 )
+colvars:   ( 0.0197042 , -0.0610941 , -0.00484826 )
+colvars:   ( 0.0276239 , -0.0889335 , 0.00741414 )
+colvars:   ( 0.0142855 , -0.0471628 , 0.00890376 )
+colvars:   ( 0.0142402 , -0.0443504 , -0.00264817 )
+colvars:   ( 0.00931746 , -0.0372226 , 0.0337679 )
+colvars:   ( 0.00317367 , -0.021211 , 0.0484244 )
+colvars:   ( -0.000799309 , -0.0152283 , 0.0768187 )
+colvars:   ( -0.0037562 , 0.00421753 , 0.0330709 )
+colvars:   ( -0.00581406 , 0.011291 , 0.0305786 )
+colvars:   ( -0.00729583 , 0.0180679 , 0.0214986 )
+colvars:   ( -0.0132967 , 0.0410592 , 0.00399866 )
+colvars:   ( -0.0163107 , 0.0523862 , -0.00383593 )
+colvars:   ( -0.00977096 , 0.0358967 , -0.0218343 )
+colvars:   ( -0.0138008 , 0.0501879 , -0.0286166 )
+colvars:   ( -0.00201671 , 0.0148184 , -0.0365692 )
+colvars:   ( 0.00231924 , 0.00665986 , -0.0605074 )
+colvars:   ( 0.0105381 , -0.0162732 , -0.0735649 )
+colvars:   ( 0.00435414 , -0.00113929 , -0.0545612 )
+colvars:   ( 0.00333031 , 0.0056648 , -0.0700159 )
+colvars:   ( 0.00712724 , -0.015218 , -0.0315274 )
+colvars:   ( 0.00861958 , -0.0220612 , -0.0223047 )
+colvars:   ( 0.0131307 , -0.0418816 , 0.00182851 )
+colvars:   ( 0.000548735 , 0.00147786 , -0.0138926 )
+colvars:   ( 0.000484205 , 0.00303549 , -0.0197513 )
+colvars:   ( -0.00649162 , 0.0205084 , -5.01451e-05 )
+colvars:   ( -0.0146808 , 0.0445198 , 0.00793446 )
+colvars:   ( -0.0205364 , 0.0581269 , 0.0290584 )
+colvars:   ( -0.0189436 , 0.0634951 , -0.0159343 )
+colvars:   ( -0.0226432 , 0.075491 , -0.017296 )
+colvars:   ( -0.0168692 , 0.0724975 , -0.0832328 )
+colvars:   ( -0.0199729 , 0.0866826 , -0.10221 )
+colvars:   ( -0.00859519 , 0.0464057 , -0.083375 )
+colvars:   ( -0.0186112 , 0.0669171 , -0.0352835 )
+colvars:   ( -0.0223586 , 0.0842205 , -0.0589601 )
+colvars:   ( -0.0244447 , 0.0931759 , -0.0692101 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 26.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: colvarmodule::end_of_step(), step = 26.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "main".
+colvars:   End of step for colvar "fitting".
+colvars: ----------------------------------------------------------------------
+colvars: Step 26, atoms_new_colvar_forces = { ( -7.02759487121496e-02 ,  3.03592903297381e-01 , -4.01322595058309e-01 ), (  1.29777444484041e-02 ,  3.11151912550363e-02 , -2.39334291295019e-01 ), ( -4.23984621351551e-02 ,  9.52467395890062e-02 ,  8.59805584984231e-02 ), ( -9.68508821319136e-02 ,  2.50280691303569e-01 ,  6.43201527675709e-02 ), ( -1.81394624860405e-02 ,  9.83519274233092e-02 , -1.71706731179628e-01 ), (  7.06861711244202e-02 , -1.85425392448265e-01 , -3.79380381448007e-02 ), (  9.57471239129273e-03 , -9.87903314213212e-02 ,  2.55100464157634e-01 ), ( -4.09347057274910e-02 ,  6.04312464191056e-02 ,  1.92547924833260e-01 ), (  6.62631407386996e-02 , -1.91505902765397e-01 ,  3.34422263795946e-02 ), (  1.13975178390395e-01 , -3.91987080180140e-01 ,  2.76419259062611e-01 ), (  2.44850402010076e-02 , -9.95713974916157e-02 ,  9.63342285937298e-02 ), (  2.65010124687372e-02 , -9.75097049166921e-02 ,  5.98681079194398e-02 ), (  1.23528879662618e-02 , -5.58036520957835e-02 ,  7.27007292311104e-02 ), (  1.25005219271507e-02 , -5.36895785441518e-02 ,  6.15353199422810e-02 ), (  5.53611543404054e-03 , -3.49887682495592e-02 ,  7.57667076403759e-02 ), ( -8.63700702604888e-03 ,  9.82070089447024e-03 ,  7.55114158522256e-02 ), ( -2.10659992708687e-03 , -2.67464113977563e-03 ,  4.03568019629268e-02 ), ( -5.78123646494341e-03 ,  9.92045066551190e-03 ,  3.60609548302388e-02 ), (  2.68984652041441e-03 , -1.30082658740007e-02 ,  1.95391125026403e-02 ), (  9.00226957835600e-03 , -2.21993856296152e-02 , -2.69355681840099e-02 ), (  8.68438349470702e-03 , -2.39375135194767e-02 , -1.50708149285185e-02 ), (  6.57630028948226e-03 , -1.36980342382398e-02 , -3.05772297762471e-02 ), (  1.50111517137013e-02 , -4.69045680137091e-02 , -2.12866950333664e-03 ), (  2.76239043083305e-02 , -8.89335499142471e-02 ,  7.41413710602703e-03 ), (  1.42854688295579e-02 , -4.71627686040402e-02 ,  8.90375783411515e-03 ), (  1.42402199047629e-02 , -4.43503631938378e-02 , -2.64816707932508e-03 ), (  9.31746414113780e-03 , -3.72225620105006e-02 ,  3.37679174239998e-02 ), ( -7.99308945475898e-04 , -1.52282832043496e-02 ,  7.68186726665386e-02 ), ( -3.75619772566364e-03 ,  4.21752672172109e-03 ,  3.30709088042420e-02 ), ( -5.81406267630256e-03 ,  1.12910157251468e-02 ,  3.05785957286102e-02 ), ( -7.29582728360609e-03 ,  1.80678557646107e-02 ,  2.14986330080878e-02 ), ( -1.63107240894460e-02 ,  5.23862202541373e-02 , -3.83592521087052e-03 ), ( -9.77096127551217e-03 ,  3.58967100268293e-02 , -2.18343387088894e-02 ), ( -1.38007947251377e-02 ,  5.01878895330269e-02 , -2.86165861734203e-02 ), ( -2.01670542625997e-03 ,  1.48183742544679e-02 , -3.65692494411242e-02 ), (  1.05381451549542e-02 , -1.62732033203028e-02 , -7.35649265176479e-02 ), (  4.35413995448840e-03 , -1.13928950370447e-03 , -5.45611871279412e-02 ), (  3.33031042288600e-03 ,  5.66479643420802e-03 , -7.00158856017225e-02 ), (  7.12723901359866e-03 , -1.52179938195834e-02 , -3.15274406212481e-02 ), (  1.31306877600108e-02 , -4.18816228571183e-02 ,  1.82851326350306e-03 ), (  5.48734989236875e-04 ,  1.47786091102190e-03 , -1.38926182011663e-02 ), (  4.84204918059289e-04 ,  3.03549036454782e-03 , -1.97512896041410e-02 ), ( -6.49162233900807e-03 ,  2.05083540598445e-02 , -5.01450680240616e-05 ), ( -2.05364121159090e-02 ,  5.81269386311858e-02 ,  2.90583664730193e-02 ), ( -1.89435793931410e-02 ,  6.34950680085711e-02 , -1.59343341897455e-02 ), ( -2.26431912621753e-02 ,  7.54909620571149e-02 , -1.72960215224767e-02 ), ( -1.68692306396098e-02 ,  7.24974880057940e-02 , -8.32327838657938e-02 ), ( -1.99729416336030e-02 ,  8.66826413894369e-02 , -1.02209969773827e-01 ), ( -8.59518558707570e-03 ,  4.64057351138899e-02 , -8.33750094210587e-02 ), ( -1.86112386515312e-02 ,  6.69171340762310e-02 , -3.52835165863774e-02 ), ( -2.44447077038081e-02 ,  9.31759407762520e-02 , -6.92101336975360e-02 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 26, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 26, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: getnumatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: Executing script function "cv_getnumatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: getnumactiveatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: Executing script function "cv_getnumactiveatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: getnumactiveatomgroups
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: Executing script function "cv_getnumactiveatomgroups"
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 27
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 27, atoms_ids[size = 51] = { 3, 13, 23, 33, 43, 53, 63, 73, 83, 98, 0, 5, 9, 10, 11, 15, 19, 20, 21, 25, 29, 30, 31, 35, 39, 40, 41, 45, 49, 50, 51, 55, 59, 60, 61, 65, 69, 70, 71, 75, 79, 80, 81, 85, 89, 90, 91, 92, 93, 96, 100 }
+colvars: Step 27, atoms_refcount[size = 51] = { 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2 }
+colvars: Step 27, atoms_masses[size = 51] = { 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011 }
+colvars: Step 27, atoms_charges[size = 51] = { -0.1, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, -0.62, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, -0.27 }
+colvars: Step 27, atoms_positions[size = 51] = { (  6.89480535884200e+00 , -5.68929175311194e-01 , -5.27737889544217e-01 ), (  6.08896511294321e+00 , -2.17629979481883e-01 ,  3.15965827877773e+00 ), (  5.18687494342800e+00 ,  3.56421857471140e+00 ,  2.90103074419594e+00 ), (  2.73341796925126e+00 ,  3.03749563462156e+00 , -8.30677331116486e-02 ), (  1.18862061829614e+00 ,  1.20962893998790e-01 ,  1.69522128474687e+00 ), (  8.52667753488682e-01 ,  1.98192877897898e+00 ,  5.02905378458282e+00 ), ( -1.49093804673477e+00 ,  4.50008003628015e+00 ,  3.41441980162017e+00 ), ( -3.79291107666568e+00 ,  1.82129979059653e+00 ,  2.00802852615937e+00 ), ( -3.67239157969653e+00 ,  7.86444043011860e-02 ,  5.47216870495720e+00 ), ( -4.81061183134772e+00 ,  3.26599326572316e+00 ,  7.26118632650396e+00 ), (  8.30182363724857e+00 ,  4.23033847418389e-02 , -7.21400787445986e-01 ), (  7.02178363191361e+00 , -2.06058095177365e+00 , -8.98604872923256e-01 ), (  6.17577868431634e+00 , -3.83360958205538e-01 ,  7.85192846715205e-01 ), (  4.94440964158963e+00 , -1.41178083239787e-01 ,  7.39817177321919e-01 ), (  6.81036296532508e+00 , -2.86819621209826e-01 ,  1.96223127253095e+00 ), (  7.10063469002883e+00 , -3.42323534272863e-01 ,  4.35237461416730e+00 ), (  5.30010316280696e+00 ,  1.06842760393989e+00 ,  3.35557598447636e+00 ), (  4.13167531773833e+00 ,  1.00883556966170e+00 ,  3.72688033326675e+00 ), (  5.82296057111492e+00 ,  2.24934688461136e+00 ,  2.97735414377161e+00 ), (  6.31331917846389e+00 ,  4.48593253591197e+00 ,  2.29927856759984e+00 ), (  3.85955825888546e+00 ,  3.66131894331583e+00 ,  2.03278600841757e+00 ), (  2.80077933885735e+00 ,  4.16999242407062e+00 ,  2.44898486794179e+00 ), (  3.92523055166032e+00 ,  3.21082974943821e+00 ,  7.32482778531717e-01 ), (  3.09799979951845e+00 ,  2.66137496967351e+00 , -1.53579915272766e+00 ), (  1.55670523021595e+00 ,  2.17805205587192e+00 ,  4.23388545977002e-01 ), (  3.89479100314829e-01 ,  2.61460108547893e+00 ,  4.77060338772269e-01 ), (  2.07550956627473e+00 ,  1.14590901357021e+00 ,  1.04320723126337e+00 ), (  2.07010862289247e+00 , -1.09234120872378e+00 ,  2.03265349089865e+00 ), (  5.73569324496314e-01 ,  6.17929917552187e-01 ,  2.96431663750174e+00 ), ( -5.83327748164648e-01 ,  3.53955007103600e-01 ,  3.17109091527287e+00 ), (  1.29164388959859e+00 ,  1.36824752100843e+00 ,  3.74280995575468e+00 ), (  2.10934707631138e+00 ,  2.74353768275373e+00 ,  5.71860821165459e+00 ), ( -3.50056360974471e-01 ,  2.90610334262654e+00 ,  4.96693608287452e+00 ), ( -1.11588352510823e+00 ,  3.06845031587806e+00 ,  5.87800063575301e+00 ), ( -5.40243204497706e-01 ,  3.51049314791099e+00 ,  3.80731509007792e+00 ), ( -7.19299148831411e-01 ,  5.42755398209707e+00 ,  2.47376335055040e+00 ), ( -2.74383869221506e+00 ,  3.93987812389926e+00 ,  2.83046548636251e+00 ), ( -3.80885799801257e+00 ,  4.54863108691149e+00 ,  2.81394049165230e+00 ), ( -2.67221757575862e+00 ,  2.63996155014781e+00 ,  2.36349767620534e+00 ), ( -3.36608172268383e+00 ,  8.76274609882711e-01 ,  8.31460857855180e-01 ), ( -4.26675328477590e+00 ,  1.05583628187778e+00 ,  3.22827705550158e+00 ), ( -5.48638343279106e+00 ,  7.70681890163070e-01 ,  3.33902980623711e+00 ), ( -3.36817927668349e+00 ,  7.21931971122161e-01 ,  4.18842129498664e+00 ), ( -2.38611115771938e+00 , -3.23414419937697e-01 ,  6.14694225305597e+00 ), ( -4.46909663613207e+00 ,  9.29458460112618e-01 ,  6.42676568529387e+00 ), ( -5.36207760113481e+00 ,  5.84976302002793e-01 ,  7.21438869028155e+00 ), ( -6.29250483131455e+00 ,  3.63050232814901e+00 ,  6.75481892711296e+00 ), ( -6.98486640441327e+00 ,  4.29766850361779e+00 ,  7.50404366626336e+00 ), ( -6.67095012302785e+00 ,  3.16418859499985e+00 ,  5.52081720437248e+00 ), ( -4.10904889584743e+00 ,  2.25150280196783e+00 ,  6.39298384576933e+00 ), ( -4.03982152676735e+00 ,  4.54986308783767e+00 ,  7.27319364566475e+00 ) }
+colvars: Step 27, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 27, atom_groups_ids[size = 0] = 
+colvars: Step 27, atom_groups_refcount[size = 0] = 
+colvars: Step 27, atom_groups_masses[size = 0] = 
+colvars: Step 27, atom_groups_charges[size = 0] = 
+colvars: Step 27, atom_groups_coms[size = 0] = 
+colvars: Step 27, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 27, volmaps_ids[size = 0] = 
+colvars: Step 27, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 27
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   [2/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = fitting, cvc = 0
+colvars:   Calculating colvar "fitting", components 0 through 1.
+colvars:   [1/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = main, cvc = 0
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar "main", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar components.
+colvars:     Colvar component no. 1 within colvar "main" has value (  6.89480535884200e+00 , -5.68929175311194e-01 , -5.27737889544217e-01 ,  6.08896511294321e+00 , -2.17629979481883e-01 ,  3.15965827877773e+00 ,  5.18687494342800e+00 ,  3.56421857471140e+00 ,  2.90103074419594e+00 ,  2.73341796925126e+00 ,  3.03749563462156e+00 , -8.30677331116486e-02 ,  1.18862061829614e+00 ,  1.20962893998790e-01 ,  1.69522128474687e+00 ,  8.52667753488682e-01 ,  1.98192877897898e+00 ,  5.02905378458282e+00 , -1.49093804673477e+00 ,  4.50008003628015e+00 ,  3.41441980162017e+00 , -3.79291107666568e+00 ,  1.82129979059653e+00 ,  2.00802852615937e+00 , -3.67239157969653e+00 ,  7.86444043011860e-02 ,  5.47216870495720e+00 , -4.81061183134772e+00 ,  3.26599326572316e+00 ,  7.26118632650396e+00 ).
+colvars:   Calculating gradients of colvar "main".
+colvars:     Done calculating gradients of colvar "main".
+colvars:   Done calculating colvar "main".
+colvars:     Colvar component no. 1 within colvar "one" has value (  9.99710459485710e-01 ,  1.42224334147857e-02 ,  1.33386619296679e-02 , -1.40996340576236e-02 ).
+colvars:   Calculating gradients of colvar "one".
+colvars:     Calculating fit gradients.
+colvars:     Colvar component no. 1 within colvar "fitting" has value (  8.30182363724857e+00 ,  4.23033847418389e-02 , -7.21400787445986e-01 ,  6.89480535884200e+00 , -5.68929175311194e-01 , -5.27737889544217e-01 ,  7.02178363191361e+00 , -2.06058095177365e+00 , -8.98604872923256e-01 ,  6.17577868431634e+00 , -3.83360958205538e-01 ,  7.85192846715205e-01 ,  4.94440964158963e+00 , -1.41178083239787e-01 ,  7.39817177321919e-01 ,  6.81036296532508e+00 , -2.86819621209826e-01 ,  1.96223127253095e+00 ,  6.08896511294321e+00 , -2.17629979481883e-01 ,  3.15965827877773e+00 ,  7.10063469002883e+00 , -3.42323534272863e-01 ,  4.35237461416730e+00 ,  5.30010316280696e+00 ,  1.06842760393989e+00 ,  3.35557598447636e+00 ,  4.13167531773833e+00 ,  1.00883556966170e+00 ,  3.72688033326675e+00 ,  5.82296057111492e+00 ,  2.24934688461136e+00 ,  2.97735414377161e+00 ,  5.18687494342800e+00 ,  3.56421857471140e+00 ,  2.90103074419594e+00 ,  6.31331917846389e+00 ,  4.48593253591197e+00 ,  2.29927856759984e+00 ,  3.85955825888546e+00 ,  3.66131894331583e+00 ,  2.03278600841757e+00 ,  2.80077933885735e+00 ,  4.16999242407062e+00 ,  2.44898486794179e+00 ,  3.92523055166032e+00 ,  3.21082974943821e+00 ,  7.32482778531717e-01 ,  2.73341796925126e+00 ,  3.03749563462156e+00 , -8.30677331116486e-02 ,  3.09799979951845e+00 ,  2.66137496967351e+00 , -1.53579915272766e+00 ,  1.55670523021595e+00 ,  2.17805205587192e+00 ,  4.23388545977002e-01 ,  3.89479100314829e-01 ,  2.61460108547893e+00 ,  4.77060338772269e-01 ,  2.07550956627473e+00 ,  1.14590901357021e+00 ,  1.04320723126337e+00 ,  1.18862061829614e+00 ,  1.20962893998790e-01 ,  1.69522128474687e+00 ,  2.07010862289247e+00 , -1.09234120872378e+00 ,  2.03265349089865e+00 ,  5.73569324496314e-01 ,  6.17929917552187e-01 ,  2.96431663750174e+00 , -5.83327748164648e-01 ,  3.53955007103600e-01 ,  3.17109091527287e+00 ,  1.29164388959859e+00 ,  1.36824752100843e+00 ,  3.74280995575468e+00 ,  8.52667753488682e-01 ,  1.98192877897898e+00 ,  5.02905378458282e+00 ,  2.10934707631138e+00 ,  2.74353768275373e+00 ,  5.71860821165459e+00 , -3.50056360974471e-01 ,  2.90610334262654e+00 ,  4.96693608287452e+00 , -1.11588352510823e+00 ,  3.06845031587806e+00 ,  5.87800063575301e+00 , -5.40243204497706e-01 ,  3.51049314791099e+00 ,  3.80731509007792e+00 , -1.49093804673477e+00 ,  4.50008003628015e+00 ,  3.41441980162017e+00 , -7.19299148831411e-01 ,  5.42755398209707e+00 ,  2.47376335055040e+00 , -2.74383869221506e+00 ,  3.93987812389926e+00 ,  2.83046548636251e+00 , -3.80885799801257e+00 ,  4.54863108691149e+00 ,  2.81394049165230e+00 , -2.67221757575862e+00 ,  2.63996155014781e+00 ,  2.36349767620534e+00 , -3.79291107666568e+00 ,  1.82129979059653e+00 ,  2.00802852615937e+00 , -3.36608172268383e+00 ,  8.76274609882711e-01 ,  8.31460857855180e-01 , -4.26675328477590e+00 ,  1.05583628187778e+00 ,  3.22827705550158e+00 , -5.48638343279106e+00 ,  7.70681890163070e-01 ,  3.33902980623711e+00 , -3.36817927668349e+00 ,  7.21931971122161e-01 ,  4.18842129498664e+00 , -3.67239157969653e+00 ,  7.86444043011860e-02 ,  5.47216870495720e+00 , -2.38611115771938e+00 , -3.23414419937697e-01 ,  6.14694225305597e+00 , -4.46909663613207e+00 ,  9.29458460112618e-01 ,  6.42676568529387e+00 , -5.36207760113481e+00 ,  5.84976302002793e-01 ,  7.21438869028155e+00 , -6.29250483131455e+00 ,  3.63050232814901e+00 ,  6.75481892711296e+00 , -6.98486640441327e+00 ,  4.29766850361779e+00 ,  7.50404366626336e+00 , -6.67095012302785e+00 ,  3.16418859499985e+00 ,  5.52081720437248e+00 , -4.10904889584743e+00 ,  2.25150280196783e+00 ,  6.39298384576933e+00 , -4.81061183134772e+00 ,  3.26599326572316e+00 ,  7.26118632650396e+00 , -4.03982152676735e+00 ,  4.54986308783767e+00 ,  7.27319364566475e+00 ).
+colvars:     ( 0 , 0 , 0 )
+colvars:   Calculating gradients of colvar "fitting".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating gradients of colvar "fitting".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:   Done calculating colvar "fitting".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value (  9.99710459485710e-01 ,  1.42224334147857e-02 ,  1.33386619296679e-02 , -1.40996340576236e-02 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "main"'s properties.
+colvars:   Colvar "main" has value (  6.89480535884200e+00 , -5.68929175311194e-01 , -5.27737889544217e-01 ,  6.08896511294321e+00 , -2.17629979481883e-01 ,  3.15965827877773e+00 ,  5.18687494342800e+00 ,  3.56421857471140e+00 ,  2.90103074419594e+00 ,  2.73341796925126e+00 ,  3.03749563462156e+00 , -8.30677331116486e-02 ,  1.18862061829614e+00 ,  1.20962893998790e-01 ,  1.69522128474687e+00 ,  8.52667753488682e-01 ,  1.98192877897898e+00 ,  5.02905378458282e+00 , -1.49093804673477e+00 ,  4.50008003628015e+00 ,  3.41441980162017e+00 , -3.79291107666568e+00 ,  1.82129979059653e+00 ,  2.00802852615937e+00 , -3.67239157969653e+00 ,  7.86444043011860e-02 ,  5.47216870495720e+00 , -4.81061183134772e+00 ,  3.26599326572316e+00 ,  7.26118632650396e+00 ).
+colvars:   Done calculating colvar "main"'s properties.
+colvars:   Calculating colvar "fitting"'s properties.
+colvars:   Colvar "fitting" has value (  8.30182363724857e+00 ,  4.23033847418389e-02 , -7.21400787445986e-01 ,  6.89480535884200e+00 , -5.68929175311194e-01 , -5.27737889544217e-01 ,  7.02178363191361e+00 , -2.06058095177365e+00 , -8.98604872923256e-01 ,  6.17577868431634e+00 , -3.83360958205538e-01 ,  7.85192846715205e-01 ,  4.94440964158963e+00 , -1.41178083239787e-01 ,  7.39817177321919e-01 ,  6.81036296532508e+00 , -2.86819621209826e-01 ,  1.96223127253095e+00 ,  6.08896511294321e+00 , -2.17629979481883e-01 ,  3.15965827877773e+00 ,  7.10063469002883e+00 , -3.42323534272863e-01 ,  4.35237461416730e+00 ,  5.30010316280696e+00 ,  1.06842760393989e+00 ,  3.35557598447636e+00 ,  4.13167531773833e+00 ,  1.00883556966170e+00 ,  3.72688033326675e+00 ,  5.82296057111492e+00 ,  2.24934688461136e+00 ,  2.97735414377161e+00 ,  5.18687494342800e+00 ,  3.56421857471140e+00 ,  2.90103074419594e+00 ,  6.31331917846389e+00 ,  4.48593253591197e+00 ,  2.29927856759984e+00 ,  3.85955825888546e+00 ,  3.66131894331583e+00 ,  2.03278600841757e+00 ,  2.80077933885735e+00 ,  4.16999242407062e+00 ,  2.44898486794179e+00 ,  3.92523055166032e+00 ,  3.21082974943821e+00 ,  7.32482778531717e-01 ,  2.73341796925126e+00 ,  3.03749563462156e+00 , -8.30677331116486e-02 ,  3.09799979951845e+00 ,  2.66137496967351e+00 , -1.53579915272766e+00 ,  1.55670523021595e+00 ,  2.17805205587192e+00 ,  4.23388545977002e-01 ,  3.89479100314829e-01 ,  2.61460108547893e+00 ,  4.77060338772269e-01 ,  2.07550956627473e+00 ,  1.14590901357021e+00 ,  1.04320723126337e+00 ,  1.18862061829614e+00 ,  1.20962893998790e-01 ,  1.69522128474687e+00 ,  2.07010862289247e+00 , -1.09234120872378e+00 ,  2.03265349089865e+00 ,  5.73569324496314e-01 ,  6.17929917552187e-01 ,  2.96431663750174e+00 , -5.83327748164648e-01 ,  3.53955007103600e-01 ,  3.17109091527287e+00 ,  1.29164388959859e+00 ,  1.36824752100843e+00 ,  3.74280995575468e+00 ,  8.52667753488682e-01 ,  1.98192877897898e+00 ,  5.02905378458282e+00 ,  2.10934707631138e+00 ,  2.74353768275373e+00 ,  5.71860821165459e+00 , -3.50056360974471e-01 ,  2.90610334262654e+00 ,  4.96693608287452e+00 , -1.11588352510823e+00 ,  3.06845031587806e+00 ,  5.87800063575301e+00 , -5.40243204497706e-01 ,  3.51049314791099e+00 ,  3.80731509007792e+00 , -1.49093804673477e+00 ,  4.50008003628015e+00 ,  3.41441980162017e+00 , -7.19299148831411e-01 ,  5.42755398209707e+00 ,  2.47376335055040e+00 , -2.74383869221506e+00 ,  3.93987812389926e+00 ,  2.83046548636251e+00 , -3.80885799801257e+00 ,  4.54863108691149e+00 ,  2.81394049165230e+00 , -2.67221757575862e+00 ,  2.63996155014781e+00 ,  2.36349767620534e+00 , -3.79291107666568e+00 ,  1.82129979059653e+00 ,  2.00802852615937e+00 , -3.36608172268383e+00 ,  8.76274609882711e-01 ,  8.31460857855180e-01 , -4.26675328477590e+00 ,  1.05583628187778e+00 ,  3.22827705550158e+00 , -5.48638343279106e+00 ,  7.70681890163070e-01 ,  3.33902980623711e+00 , -3.36817927668349e+00 ,  7.21931971122161e-01 ,  4.18842129498664e+00 , -3.67239157969653e+00 ,  7.86444043011860e-02 ,  5.47216870495720e+00 , -2.38611115771938e+00 , -3.23414419937697e-01 ,  6.14694225305597e+00 , -4.46909663613207e+00 ,  9.29458460112618e-01 ,  6.42676568529387e+00 , -5.36207760113481e+00 ,  5.84976302002793e-01 ,  7.21438869028155e+00 , -6.29250483131455e+00 ,  3.63050232814901e+00 ,  6.75481892711296e+00 , -6.98486640441327e+00 ,  4.29766850361779e+00 ,  7.50404366626336e+00 , -6.67095012302785e+00 ,  3.16418859499985e+00 ,  5.52081720437248e+00 , -4.10904889584743e+00 ,  2.25150280196783e+00 ,  6.39298384576933e+00 , -4.81061183134772e+00 ,  3.26599326572316e+00 ,  7.26118632650396e+00 , -4.03982152676735e+00 ,  4.54986308783767e+00 ,  7.27319364566475e+00 ).
+colvars:   Done calculating colvar "fitting"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( -0.219239 , 17.2034 , 17.2317 , 18.1101 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( -0.219239 , 17.2034 , 17.2317 , 18.1101 ) to colvar "one".
+colvars: Adding total bias energy: 11.5114
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "main".
+colvars:   Done updating colvar "main".
+colvars:   Updating colvar "fitting".
+colvars:   Done updating colvar "fitting".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( -0.219239 , 17.2034 , 17.2317 , 18.1101 )
+colvars:   Applying force on main group :
+colvars:   ( -0.089964 , 0.38566 , -0.484483 )
+colvars:   ( 0.0155926 , 0.0393983 , -0.30887 )
+colvars:   ( -0.0465174 , 0.106117 , 0.0944626 )
+colvars:   ( -0.116526 , 0.311163 , 0.0689755 )
+colvars:   ( -0.0211908 , 0.119448 , -0.219896 )
+colvars:   ( 0.0839469 , -0.226281 , -0.0418671 )
+colvars:   ( 0.00711886 , -0.105444 , 0.315388 )
+colvars:   ( -0.0495585 , 0.0821349 , 0.214966 )
+colvars:   ( 0.0809504 , -0.236126 , 0.0258951 )
+colvars:   ( 0.136148 , -0.47607 , 0.33543 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.0244389 , -0.0995621 , 0.0963506 )
+colvars:   ( 0.0198721 , -0.082097 , 0.0832519 )
+colvars:   ( 0.0264755 , -0.0975246 , 0.059888 )
+colvars:   ( 0.0123248 , -0.0558111 , 0.0727024 )
+colvars:   ( 0.0124747 , -0.0536918 , 0.0615401 )
+colvars:   ( 0.00551192 , -0.0350046 , 0.0757576 )
+colvars:   ( -0.00256972 , -0.00801547 , 0.0694455 )
+colvars:   ( -0.00865227 , 0.00979196 , 0.075482 )
+colvars:   ( -0.00211287 , -0.00269813 , 0.0403425 )
+colvars:   ( -0.0057865 , 0.00990223 , 0.0360439 )
+colvars:   ( 0.002693 , -0.0130419 , 0.0195322 )
+colvars:   ( 0.00405574 , -0.0107329 , -0.00893605 )
+colvars:   ( 0.00902627 , -0.0222508 , -0.0269306 )
+colvars:   ( 0.00869644 , -0.0239657 , -0.0150634 )
+colvars:   ( 0.00659446 , -0.0137255 , -0.0305697 )
+colvars:   ( 0.0150135 , -0.0469238 , -0.00211363 )
+colvars:   ( 0.0197023 , -0.0611022 , -0.0048246 )
+colvars:   ( 0.027613 , -0.0889357 , 0.00744686 )
+colvars:   ( 0.0142765 , -0.0471595 , 0.00892075 )
+colvars:   ( 0.0142339 , -0.0443422 , -0.00262826 )
+colvars:   ( 0.00929972 , -0.0372153 , 0.0337754 )
+colvars:   ( 0.00314937 , -0.0211942 , 0.0484237 )
+colvars:   ( -0.0008336 , -0.0152088 , 0.0768089 )
+colvars:   ( -0.003771 , 0.00422936 , 0.0330632 )
+colvars:   ( -0.00582984 , 0.0113105 , 0.0305703 )
+colvars:   ( -0.00730086 , 0.0180664 , 0.0214856 )
+colvars:   ( -0.0132912 , 0.0410511 , 0.00397973 )
+colvars:   ( -0.0162965 , 0.0523633 , -0.00386041 )
+colvars:   ( -0.00975707 , 0.0358884 , -0.0218446 )
+colvars:   ( -0.0137843 , 0.0501831 , -0.02863 )
+colvars:   ( -0.00199862 , 0.0148061 , -0.0365682 )
+colvars:   ( 0.00234464 , 0.00664768 , -0.060497 )
+colvars:   ( 0.0105679 , -0.016292 , -0.0735434 )
+colvars:   ( 0.00437195 , -0.00113711 , -0.0545462 )
+colvars:   ( 0.00335346 , 0.00566889 , -0.0699992 )
+colvars:   ( 0.00713223 , -0.0152053 , -0.0315106 )
+colvars:   ( 0.00861599 , -0.0220342 , -0.0222845 )
+colvars:   ( 0.0131139 , -0.0418459 , 0.00185206 )
+colvars:   ( 0.000542707 , 0.00151077 , -0.0138827 )
+colvars:   ( 0.000477805 , 0.00307603 , -0.0197389 )
+colvars:   ( -0.00649927 , 0.0205377 , -5.2071e-05 )
+colvars:   ( -0.0146901 , 0.0445534 , 0.00792188 )
+colvars:   ( -0.0205506 , 0.0581576 , 0.0290343 )
+colvars:   ( -0.0189405 , 0.0635216 , -0.0159497 )
+colvars:   ( -0.0226405 , 0.075524 , -0.0173144 )
+colvars:   ( -0.0168355 , 0.0725038 , -0.0832386 )
+colvars:   ( -0.0199299 , 0.0866848 , -0.102217 )
+colvars:   ( -0.00856576 , 0.0464172 , -0.0833694 )
+colvars:   ( -0.0185967 , 0.0669301 , -0.0352981 )
+colvars:   ( -0.0223316 , 0.0842257 , -0.058977 )
+colvars:   ( -0.0244082 , 0.0931659 , -0.0692311 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 27.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: colvarmodule::end_of_step(), step = 27.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "main".
+colvars:   End of step for colvar "fitting".
+colvars: ----------------------------------------------------------------------
+colvars: Step 27, atoms_new_colvar_forces = { ( -7.00918839295065e-02 ,  3.03562631602812e-01 , -4.01230929831610e-01 ), (  1.30228758705242e-02 ,  3.13827887370110e-02 , -2.39424491797733e-01 ), ( -4.24616685652879e-02 ,  9.53835979703357e-02 ,  8.55264993388502e-02 ), ( -9.68240429627762e-02 ,  2.50061075123733e-01 ,  6.41508540355183e-02 ), ( -1.80414634629806e-02 ,  9.82538668968962e-02 , -1.71472514960320e-01 ), (  7.06557321135335e-02 , -1.85230277861217e-01 , -3.78873518772363e-02 ), (  9.46350321907656e-03 , -9.87959399798596e-02 ,  2.54890867620378e-01 ), ( -4.09425282344281e-02 ,  6.01006350600723e-02 ,  1.92681282419908e-01 ), (  6.62602546982739e-02 , -1.91572278981195e-01 ,  3.38169510399862e-02 ), (  1.13816818760197e-01 , -3.91844223708385e-01 ,  2.76452516683183e-01 ), (  2.44388756577774e-02 , -9.95621342458959e-02 ,  9.63505584456550e-02 ), (  2.64755279440645e-02 , -9.75245532058120e-02 ,  5.98880018253482e-02 ), (  1.23248315375857e-02 , -5.58111427214885e-02 ,  7.27023861546839e-02 ), (  1.24747461734146e-02 , -5.36917952096011e-02 ,  6.15401343699061e-02 ), (  5.51192150634254e-03 , -3.50046483383724e-02 ,  7.57575991860129e-02 ), ( -8.65227008336139e-03 ,  9.79196214590068e-03 ,  7.54819945039508e-02 ), ( -2.11286820065884e-03 , -2.69812507500006e-03 ,  4.03425028835691e-02 ), ( -5.78649800221507e-03 ,  9.90222838177424e-03 ,  3.60438978525862e-02 ), (  2.69299629720131e-03 , -1.30418621694614e-02 ,  1.95321561354718e-02 ), (  9.02626661697226e-03 , -2.22507545160550e-02 , -2.69306034571754e-02 ), (  8.69644116503099e-03 , -2.39656725403336e-02 , -1.50633697361967e-02 ), (  6.59446000905698e-03 , -1.37254617346516e-02 , -3.05696631273867e-02 ), (  1.50134732127959e-02 , -4.69237871938746e-02 , -2.11363340989585e-03 ), (  2.76130137525994e-02 , -8.89357221272514e-02 ,  7.44686468199215e-03 ), (  1.42765376002831e-02 , -4.71595341482906e-02 ,  8.92074709266032e-03 ), (  1.42338803726940e-02 , -4.43421789389268e-02 , -2.62826389885197e-03 ), (  9.29972386139693e-03 , -3.72153352269306e-02 ,  3.37753908498073e-02 ), ( -8.33599916874229e-04 , -1.52087633395627e-02 ,  7.68089093286441e-02 ), ( -3.77100007712009e-03 ,  4.22936205944202e-03 ,  3.30631726198432e-02 ), ( -5.82983732798802e-03 ,  1.13105190175712e-02 ,  3.05703186441769e-02 ), ( -7.30086314368950e-03 ,  1.80664473965964e-02 ,  2.14856482153999e-02 ), ( -1.62964605632924e-02 ,  5.23633164766681e-02 , -3.86040699596929e-03 ), ( -9.75706736775823e-03 ,  3.58883761599068e-02 , -2.18446064193114e-02 ), ( -1.37843146647957e-02 ,  5.01831413928922e-02 , -2.86299893752881e-02 ), ( -1.99861537665628e-03 ,  1.48060903079009e-02 , -3.65682156413178e-02 ), (  1.05678765369071e-02 , -1.62920244012486e-02 , -7.35434253074627e-02 ), (  4.37194853737756e-03 , -1.13711218922164e-03 , -5.45461735948314e-02 ), (  3.35345912840900e-03 ,  5.66889059294422e-03 , -6.99991598096522e-02 ), (  7.13223287626544e-03 , -1.52052602553789e-02 , -3.15106149149864e-02 ), (  1.31139199664390e-02 , -4.18458818185023e-02 ,  1.85205753754504e-03 ), (  5.42706815934922e-04 ,  1.51076931287779e-03 , -1.38827152006991e-02 ), (  4.77805130120433e-04 ,  3.07602707525109e-03 , -1.97388884158322e-02 ), ( -6.49926788211309e-03 ,  2.05377353834856e-02 , -5.20710086762631e-05 ), ( -2.05506026036694e-02 ,  5.81576335292180e-02 ,  2.90343421506679e-02 ), ( -1.89404668103573e-02 ,  6.35216142070820e-02 , -1.59497126415629e-02 ), ( -2.26405419833073e-02 ,  7.55239927482679e-02 , -1.73144238866618e-02 ), ( -1.68354683467430e-02 ,  7.25037673134109e-02 , -8.32385599157364e-02 ), ( -1.99298828125146e-02 ,  8.66848171303143e-02 , -1.02217297110141e-01 ), ( -8.56576446939230e-03 ,  4.64172138931442e-02 , -8.33693617236000e-02 ), ( -1.85966500629948e-02 ,  6.69300872459209e-02 , -3.52980902148761e-02 ), ( -2.44082025097931e-02 ,  9.31658827650885e-02 , -6.92311193427338e-02 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 27, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 27, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: getnumatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: Executing script function "cv_getnumatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: getnumactiveatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: Executing script function "cv_getnumactiveatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: getnumactiveatomgroups
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: Executing script function "cv_getnumactiveatomgroups"
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 28
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 28, atoms_ids[size = 51] = { 3, 13, 23, 33, 43, 53, 63, 73, 83, 98, 0, 5, 9, 10, 11, 15, 19, 20, 21, 25, 29, 30, 31, 35, 39, 40, 41, 45, 49, 50, 51, 55, 59, 60, 61, 65, 69, 70, 71, 75, 79, 80, 81, 85, 89, 90, 91, 92, 93, 96, 100 }
+colvars: Step 28, atoms_refcount[size = 51] = { 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2 }
+colvars: Step 28, atoms_masses[size = 51] = { 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011 }
+colvars: Step 28, atoms_charges[size = 51] = { -0.1, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, -0.62, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, -0.27 }
+colvars: Step 28, atoms_positions[size = 51] = { (  6.89000256039269e+00 , -5.73995173311854e-01 , -5.24255753371141e-01 ), (  6.07815351698154e+00 , -2.23695305080469e-01 ,  3.16090790354205e+00 ), (  5.17580475150473e+00 ,  3.56084302408529e+00 ,  2.89560355034289e+00 ), (  2.74319380247689e+00 ,  3.04666876721881e+00 , -7.96605624409483e-02 ), (  1.19856851069401e+00 ,  1.24416836417003e-01 ,  1.69166643682566e+00 ), (  8.58556678635773e-01 ,  1.98097410756241e+00 ,  5.03025516082682e+00 ), ( -1.48338247127334e+00 ,  4.49402441857696e+00 ,  3.41475435816862e+00 ), ( -3.79581266069246e+00 ,  1.82432534104327e+00 ,  2.00885442154012e+00 ), ( -3.67073843017742e+00 ,  8.01608924560731e-02 ,  5.47777368326127e+00 ), ( -4.81202089485083e+00 ,  3.27314869824354e+00 ,  7.25929534791218e+00 ), (  8.29937250565104e+00 ,  4.23866805000532e-02 , -7.17159057051135e-01 ), (  7.01755427318424e+00 , -2.06234245155383e+00 , -8.91919677828405e-01 ), (  6.16917068389169e+00 , -3.77961802064591e-01 ,  7.92972589935611e-01 ), (  4.94326176408283e+00 , -1.40565596061253e-01 ,  7.41482057167653e-01 ), (  6.80648589638256e+00 , -2.91274006240415e-01 ,  1.96754528083343e+00 ), (  7.10574759806666e+00 , -3.41346148602582e-01 ,  4.35805678373588e+00 ), (  5.29501684891883e+00 ,  1.06580064717382e+00 ,  3.35566319500964e+00 ), (  4.13195484920383e+00 ,  1.00723739051520e+00 ,  3.73424019818000e+00 ), (  5.82342709693834e+00 ,  2.24745667934779e+00 ,  2.97575078310822e+00 ), (  6.31055228919027e+00 ,  4.48154391801286e+00 ,  2.29300216613779e+00 ), (  3.85877138923022e+00 ,  3.65549703188035e+00 ,  2.02961858112419e+00 ), (  2.80487654007276e+00 ,  4.16975906809585e+00 ,  2.44377212204315e+00 ), (  3.92011514316659e+00 ,  3.20461705629880e+00 ,  7.34759271924921e-01 ), (  3.10386496411581e+00 ,  2.65670996482410e+00 , -1.53924177501772e+00 ), (  1.55145166053132e+00 ,  2.18491961741298e+00 ,  4.23005014147477e-01 ), (  3.95413251157399e-01 ,  2.61558107140656e+00 ,  4.71527797088319e-01 ), (  2.07308013451523e+00 ,  1.14677801215469e+00 ,  1.04281603913899e+00 ), (  2.07402533188936e+00 , -1.09262776599234e+00 ,  2.03520825688421e+00 ), (  5.74238880265787e-01 ,  6.17417335242143e-01 ,  2.96288811795818e+00 ), ( -5.84023938555671e-01 ,  3.54721279171932e-01 ,  3.17452781831106e+00 ), (  1.28905102860902e+00 ,  1.37503236412016e+00 ,  3.74504047877424e+00 ), (  2.10555341980468e+00 ,  2.74910647530045e+00 ,  5.72123690520925e+00 ), ( -3.52428458418248e-01 ,  2.90444642153795e+00 ,  4.96390690111647e+00 ), ( -1.11459838472832e+00 ,  3.06903018690947e+00 ,  5.87897635937020e+00 ), ( -5.42011744036734e-01 ,  3.50969756114752e+00 ,  3.79867807941688e+00 ), ( -7.25548130489090e-01 ,  5.43039068906150e+00 ,  2.47535387638270e+00 ), ( -2.74411640600714e+00 ,  3.94355654958858e+00 ,  2.81693394197724e+00 ), ( -3.80736184767490e+00 ,  4.55426428645250e+00 ,  2.81421693621005e+00 ), ( -2.67889257251121e+00 ,  2.63641946572024e+00 ,  2.36071594277034e+00 ), ( -3.36374943647688e+00 ,  8.75833801004899e-01 ,  8.24619947369579e-01 ), ( -4.25995475355386e+00 ,  1.05143272304923e+00 ,  3.23395782047305e+00 ), ( -5.48235415482577e+00 ,  7.64556077951690e-01 ,  3.34059019506604e+00 ), ( -3.36938961615137e+00 ,  7.25082383386691e-01 ,  4.18205915300837e+00 ), ( -2.38315281417863e+00 , -3.21340415243162e-01 ,  6.14259769946698e+00 ), ( -4.47277724305960e+00 ,  9.25105422683803e-01 ,  6.42561489534223e+00 ), ( -5.36075664156520e+00 ,  5.81682160610639e-01 ,  7.21128070679280e+00 ), ( -6.29870226923473e+00 ,  3.62966169485554e+00 ,  6.75553723080767e+00 ), ( -6.99005869147663e+00 ,  4.29838076831348e+00 ,  7.50772541407111e+00 ), ( -6.65944410663487e+00 ,  3.16351677946629e+00 ,  5.52576336056901e+00 ), ( -4.10684788604423e+00 ,  2.25346145658646e+00 ,  6.39478625957321e+00 ), ( -4.03202122474655e+00 ,  4.55238970890442e+00 ,  7.27362825966242e+00 ) }
+colvars: Step 28, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 28, atom_groups_ids[size = 0] = 
+colvars: Step 28, atom_groups_refcount[size = 0] = 
+colvars: Step 28, atom_groups_masses[size = 0] = 
+colvars: Step 28, atom_groups_charges[size = 0] = 
+colvars: Step 28, atom_groups_coms[size = 0] = 
+colvars: Step 28, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 28, volmaps_ids[size = 0] = 
+colvars: Step 28, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 28
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   [1/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = main, cvc = 0
+colvars:   Calculating colvar components.
+colvars:   [2/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = fitting, cvc = 0
+colvars:   Calculating colvar "fitting", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar "main", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:     Colvar component no. 1 within colvar "one" has value (  9.99702390065719e-01 ,  1.44141469092544e-02 ,  1.34624614843213e-02 , -1.43570817560709e-02 ).
+colvars:   Calculating gradients of colvar "one".
+colvars:     Calculating fit gradients.
+colvars:     Colvar component no. 1 within colvar "main" has value (  6.89000256039269e+00 , -5.73995173311854e-01 , -5.24255753371141e-01 ,  6.07815351698154e+00 , -2.23695305080469e-01 ,  3.16090790354205e+00 ,  5.17580475150473e+00 ,  3.56084302408529e+00 ,  2.89560355034289e+00 ,  2.74319380247689e+00 ,  3.04666876721881e+00 , -7.96605624409483e-02 ,  1.19856851069401e+00 ,  1.24416836417003e-01 ,  1.69166643682566e+00 ,  8.58556678635773e-01 ,  1.98097410756241e+00 ,  5.03025516082682e+00 , -1.48338247127334e+00 ,  4.49402441857696e+00 ,  3.41475435816862e+00 , -3.79581266069246e+00 ,  1.82432534104327e+00 ,  2.00885442154012e+00 , -3.67073843017742e+00 ,  8.01608924560731e-02 ,  5.47777368326127e+00 , -4.81202089485083e+00 ,  3.27314869824354e+00 ,  7.25929534791218e+00 ).
+colvars:   Calculating gradients of colvar "main".
+colvars:     Done calculating gradients of colvar "main".
+colvars:   Done calculating colvar "main".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Colvar component no. 1 within colvar "fitting" has value (  8.29937250565104e+00 ,  4.23866805000532e-02 , -7.17159057051135e-01 ,  6.89000256039269e+00 , -5.73995173311854e-01 , -5.24255753371141e-01 ,  7.01755427318424e+00 , -2.06234245155383e+00 , -8.91919677828405e-01 ,  6.16917068389169e+00 , -3.77961802064591e-01 ,  7.92972589935611e-01 ,  4.94326176408283e+00 , -1.40565596061253e-01 ,  7.41482057167653e-01 ,  6.80648589638256e+00 , -2.91274006240415e-01 ,  1.96754528083343e+00 ,  6.07815351698154e+00 , -2.23695305080469e-01 ,  3.16090790354205e+00 ,  7.10574759806666e+00 , -3.41346148602582e-01 ,  4.35805678373588e+00 ,  5.29501684891883e+00 ,  1.06580064717382e+00 ,  3.35566319500964e+00 ,  4.13195484920383e+00 ,  1.00723739051520e+00 ,  3.73424019818000e+00 ,  5.82342709693834e+00 ,  2.24745667934779e+00 ,  2.97575078310822e+00 ,  5.17580475150473e+00 ,  3.56084302408529e+00 ,  2.89560355034289e+00 ,  6.31055228919027e+00 ,  4.48154391801286e+00 ,  2.29300216613779e+00 ,  3.85877138923022e+00 ,  3.65549703188035e+00 ,  2.02961858112419e+00 ,  2.80487654007276e+00 ,  4.16975906809585e+00 ,  2.44377212204315e+00 ,  3.92011514316659e+00 ,  3.20461705629880e+00 ,  7.34759271924921e-01 ,  2.74319380247689e+00 ,  3.04666876721881e+00 , -7.96605624409483e-02 ,  3.10386496411581e+00 ,  2.65670996482410e+00 , -1.53924177501772e+00 ,  1.55145166053132e+00 ,  2.18491961741298e+00 ,  4.23005014147477e-01 ,  3.95413251157399e-01 ,  2.61558107140656e+00 ,  4.71527797088319e-01 ,  2.07308013451523e+00 ,  1.14677801215469e+00 ,  1.04281603913899e+00 ,  1.19856851069401e+00 ,  1.24416836417003e-01 ,  1.69166643682566e+00 ,  2.07402533188936e+00 , -1.09262776599234e+00 ,  2.03520825688421e+00 ,  5.74238880265787e-01 ,  6.17417335242143e-01 ,  2.96288811795818e+00 , -5.84023938555671e-01 ,  3.54721279171932e-01 ,  3.17452781831106e+00 ,  1.28905102860902e+00 ,  1.37503236412016e+00 ,  3.74504047877424e+00 ,  8.58556678635773e-01 ,  1.98097410756241e+00 ,  5.03025516082682e+00 ,  2.10555341980468e+00 ,  2.74910647530045e+00 ,  5.72123690520925e+00 , -3.52428458418248e-01 ,  2.90444642153795e+00 ,  4.96390690111647e+00 , -1.11459838472832e+00 ,  3.06903018690947e+00 ,  5.87897635937020e+00 , -5.42011744036734e-01 ,  3.50969756114752e+00 ,  3.79867807941688e+00 , -1.48338247127334e+00 ,  4.49402441857696e+00 ,  3.41475435816862e+00 , -7.25548130489090e-01 ,  5.43039068906150e+00 ,  2.47535387638270e+00 , -2.74411640600714e+00 ,  3.94355654958858e+00 ,  2.81693394197724e+00 , -3.80736184767490e+00 ,  4.55426428645250e+00 ,  2.81421693621005e+00 , -2.67889257251121e+00 ,  2.63641946572024e+00 ,  2.36071594277034e+00 , -3.79581266069246e+00 ,  1.82432534104327e+00 ,  2.00885442154012e+00 , -3.36374943647688e+00 ,  8.75833801004899e-01 ,  8.24619947369579e-01 , -4.25995475355386e+00 ,  1.05143272304923e+00 ,  3.23395782047305e+00 , -5.48235415482577e+00 ,  7.64556077951690e-01 ,  3.34059019506604e+00 , -3.36938961615137e+00 ,  7.25082383386691e-01 ,  4.18205915300837e+00 , -3.67073843017742e+00 ,  8.01608924560731e-02 ,  5.47777368326127e+00 , -2.38315281417863e+00 , -3.21340415243162e-01 ,  6.14259769946698e+00 , -4.47277724305960e+00 ,  9.25105422683803e-01 ,  6.42561489534223e+00 , -5.36075664156520e+00 ,  5.81682160610639e-01 ,  7.21128070679280e+00 , -6.29870226923473e+00 ,  3.62966169485554e+00 ,  6.75553723080767e+00 , -6.99005869147663e+00 ,  4.29838076831348e+00 ,  7.50772541407111e+00 , -6.65944410663487e+00 ,  3.16351677946629e+00 ,  5.52576336056901e+00 , -4.10684788604423e+00 ,  2.25346145658646e+00 ,  6.39478625957321e+00 , -4.81202089485083e+00 ,  3.27314869824354e+00 ,  7.25929534791218e+00 , -4.03202122474655e+00 ,  4.55238970890442e+00 ,  7.27362825966242e+00 ).
+colvars:   Calculating gradients of colvar "fitting".
+colvars:     Done calculating gradients of colvar "fitting".
+colvars:     ( 0 , 0 , 0 )
+colvars:   Done calculating colvar "fitting".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value (  9.99702390065719e-01 ,  1.44141469092544e-02 ,  1.34624614843213e-02 , -1.43570817560709e-02 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "main"'s properties.
+colvars:   Colvar "main" has value (  6.89000256039269e+00 , -5.73995173311854e-01 , -5.24255753371141e-01 ,  6.07815351698154e+00 , -2.23695305080469e-01 ,  3.16090790354205e+00 ,  5.17580475150473e+00 ,  3.56084302408529e+00 ,  2.89560355034289e+00 ,  2.74319380247689e+00 ,  3.04666876721881e+00 , -7.96605624409483e-02 ,  1.19856851069401e+00 ,  1.24416836417003e-01 ,  1.69166643682566e+00 ,  8.58556678635773e-01 ,  1.98097410756241e+00 ,  5.03025516082682e+00 , -1.48338247127334e+00 ,  4.49402441857696e+00 ,  3.41475435816862e+00 , -3.79581266069246e+00 ,  1.82432534104327e+00 ,  2.00885442154012e+00 , -3.67073843017742e+00 ,  8.01608924560731e-02 ,  5.47777368326127e+00 , -4.81202089485083e+00 ,  3.27314869824354e+00 ,  7.25929534791218e+00 ).
+colvars:   Done calculating colvar "main"'s properties.
+colvars:   Calculating colvar "fitting"'s properties.
+colvars:   Colvar "fitting" has value (  8.29937250565104e+00 ,  4.23866805000532e-02 , -7.17159057051135e-01 ,  6.89000256039269e+00 , -5.73995173311854e-01 , -5.24255753371141e-01 ,  7.01755427318424e+00 , -2.06234245155383e+00 , -8.91919677828405e-01 ,  6.16917068389169e+00 , -3.77961802064591e-01 ,  7.92972589935611e-01 ,  4.94326176408283e+00 , -1.40565596061253e-01 ,  7.41482057167653e-01 ,  6.80648589638256e+00 , -2.91274006240415e-01 ,  1.96754528083343e+00 ,  6.07815351698154e+00 , -2.23695305080469e-01 ,  3.16090790354205e+00 ,  7.10574759806666e+00 , -3.41346148602582e-01 ,  4.35805678373588e+00 ,  5.29501684891883e+00 ,  1.06580064717382e+00 ,  3.35566319500964e+00 ,  4.13195484920383e+00 ,  1.00723739051520e+00 ,  3.73424019818000e+00 ,  5.82342709693834e+00 ,  2.24745667934779e+00 ,  2.97575078310822e+00 ,  5.17580475150473e+00 ,  3.56084302408529e+00 ,  2.89560355034289e+00 ,  6.31055228919027e+00 ,  4.48154391801286e+00 ,  2.29300216613779e+00 ,  3.85877138923022e+00 ,  3.65549703188035e+00 ,  2.02961858112419e+00 ,  2.80487654007276e+00 ,  4.16975906809585e+00 ,  2.44377212204315e+00 ,  3.92011514316659e+00 ,  3.20461705629880e+00 ,  7.34759271924921e-01 ,  2.74319380247689e+00 ,  3.04666876721881e+00 , -7.96605624409483e-02 ,  3.10386496411581e+00 ,  2.65670996482410e+00 , -1.53924177501772e+00 ,  1.55145166053132e+00 ,  2.18491961741298e+00 ,  4.23005014147477e-01 ,  3.95413251157399e-01 ,  2.61558107140656e+00 ,  4.71527797088319e-01 ,  2.07308013451523e+00 ,  1.14677801215469e+00 ,  1.04281603913899e+00 ,  1.19856851069401e+00 ,  1.24416836417003e-01 ,  1.69166643682566e+00 ,  2.07402533188936e+00 , -1.09262776599234e+00 ,  2.03520825688421e+00 ,  5.74238880265787e-01 ,  6.17417335242143e-01 ,  2.96288811795818e+00 , -5.84023938555671e-01 ,  3.54721279171932e-01 ,  3.17452781831106e+00 ,  1.28905102860902e+00 ,  1.37503236412016e+00 ,  3.74504047877424e+00 ,  8.58556678635773e-01 ,  1.98097410756241e+00 ,  5.03025516082682e+00 ,  2.10555341980468e+00 ,  2.74910647530045e+00 ,  5.72123690520925e+00 , -3.52428458418248e-01 ,  2.90444642153795e+00 ,  4.96390690111647e+00 , -1.11459838472832e+00 ,  3.06903018690947e+00 ,  5.87897635937020e+00 , -5.42011744036734e-01 ,  3.50969756114752e+00 ,  3.79867807941688e+00 , -1.48338247127334e+00 ,  4.49402441857696e+00 ,  3.41475435816862e+00 , -7.25548130489090e-01 ,  5.43039068906150e+00 ,  2.47535387638270e+00 , -2.74411640600714e+00 ,  3.94355654958858e+00 ,  2.81693394197724e+00 , -3.80736184767490e+00 ,  4.55426428645250e+00 ,  2.81421693621005e+00 , -2.67889257251121e+00 ,  2.63641946572024e+00 ,  2.36071594277034e+00 , -3.79581266069246e+00 ,  1.82432534104327e+00 ,  2.00885442154012e+00 , -3.36374943647688e+00 ,  8.75833801004899e-01 ,  8.24619947369579e-01 , -4.25995475355386e+00 ,  1.05143272304923e+00 ,  3.23395782047305e+00 , -5.48235415482577e+00 ,  7.64556077951690e-01 ,  3.34059019506604e+00 , -3.36938961615137e+00 ,  7.25082383386691e-01 ,  4.18205915300837e+00 , -3.67073843017742e+00 ,  8.01608924560731e-02 ,  5.47777368326127e+00 , -2.38315281417863e+00 , -3.21340415243162e-01 ,  6.14259769946698e+00 , -4.47277724305960e+00 ,  9.25105422683803e-01 ,  6.42561489534223e+00 , -5.36075664156520e+00 ,  5.81682160610639e-01 ,  7.21128070679280e+00 , -6.29870226923473e+00 ,  3.62966169485554e+00 ,  6.75553723080767e+00 , -6.99005869147663e+00 ,  4.29838076831348e+00 ,  7.50772541407111e+00 , -6.65944410663487e+00 ,  3.16351677946629e+00 ,  5.52576336056901e+00 , -4.10684788604423e+00 ,  2.25346145658646e+00 ,  6.39478625957321e+00 , -4.81202089485083e+00 ,  3.27314869824354e+00 ,  7.25929534791218e+00 , -4.03202122474655e+00 ,  4.55238970890442e+00 ,  7.27362825966242e+00 ).
+colvars:   Done calculating colvar "fitting"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( -0.219748 , 17.1971 , 17.2276 , 18.1182 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( -0.219748 , 17.1971 , 17.2276 , 18.1182 ) to colvar "one".
+colvars: Adding total bias energy: 11.5106
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "main".
+colvars:   Done updating colvar "main".
+colvars:   Updating colvar "fitting".
+colvars:   Done updating colvar "fitting".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( -0.219748 , 17.1971 , 17.2276 , 18.1182 )
+colvars:   Applying force on main group :
+colvars:   ( -0.0897487 , 0.385631 , -0.484386 )
+colvars:   ( 0.015669 , 0.0396693 , -0.308928 )
+colvars:   ( -0.0465972 , 0.106265 , 0.0940367 )
+colvars:   ( -0.116516 , 0.310946 , 0.0687975 )
+colvars:   ( -0.0210708 , 0.119345 , -0.219667 )
+colvars:   ( 0.0839256 , -0.226079 , -0.0418043 )
+colvars:   ( 0.00697909 , -0.105444 , 0.31517 )
+colvars:   ( -0.0495798 , 0.0817944 , 0.215067 )
+colvars:   ( 0.0809625 , -0.236202 , 0.0262542 )
+colvars:   ( 0.135977 , -0.475926 , 0.335459 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.0243941 , -0.099545 , 0.0963622 )
+colvars:   ( 0.0198381 , -0.0820968 , 0.0832606 )
+colvars:   ( 0.0264527 , -0.0975317 , 0.0599104 )
+colvars:   ( 0.0122971 , -0.0558163 , 0.0727035 )
+colvars:   ( 0.0124495 , -0.0536909 , 0.0615436 )
+colvars:   ( 0.00548705 , -0.0350216 , 0.0757494 )
+colvars:   ( -0.00258984 , -0.00803817 , 0.0694281 )
+colvars:   ( -0.00867013 , 0.00975559 , 0.0754557 )
+colvars:   ( -0.0021201 , -0.00272534 , 0.0403319 )
+colvars:   ( -0.0057932 , 0.00987935 , 0.0360293 )
+colvars:   ( 0.00269638 , -0.0130776 , 0.0195324 )
+colvars:   ( 0.00407168 , -0.0107731 , -0.00892795 )
+colvars:   ( 0.00905252 , -0.0223019 , -0.026912 )
+colvars:   ( 0.00871028 , -0.0239922 , -0.0150482 )
+colvars:   ( 0.00661442 , -0.0137517 , -0.030554 )
+colvars:   ( 0.0150181 , -0.0469386 , -0.00209313 )
+colvars:   ( 0.0197034 , -0.0611031 , -0.00479768 )
+colvars:   ( 0.0276059 , -0.0889274 , 0.00748141 )
+colvars:   ( 0.0142694 , -0.0471507 , 0.00893745 )
+colvars:   ( 0.0142296 , -0.0443277 , -0.00260933 )
+colvars:   ( 0.00928255 , -0.0372048 , 0.0337803 )
+colvars:   ( 0.00312437 , -0.021176 , 0.0484174 )
+colvars:   ( -0.000869776 , -0.01519 , 0.0767913 )
+colvars:   ( -0.00378713 , 0.00423979 , 0.0330511 )
+colvars:   ( -0.00584724 , 0.0113285 , 0.0305559 )
+colvars:   ( -0.00730738 , 0.0180615 , 0.0214717 )
+colvars:   ( -0.0132876 , 0.0410371 , 0.00396175 )
+colvars:   ( -0.0162843 , 0.0523323 , -0.00388032 )
+colvars:   ( -0.00974404 , 0.0358761 , -0.0218526 )
+colvars:   ( -0.0137692 , 0.0501733 , -0.0286419 )
+colvars:   ( -0.00197995 , 0.014793 , -0.0365629 )
+colvars:   ( 0.00237175 , 0.00663703 , -0.060481 )
+colvars:   ( 0.0106008 , -0.0163063 , -0.0735138 )
+colvars:   ( 0.00439151 , -0.00113163 , -0.0545291 )
+colvars:   ( 0.00337853 , 0.00567645 , -0.0699803 )
+colvars:   ( 0.00713881 , -0.0151879 , -0.031495 )
+colvars:   ( 0.00861389 , -0.0220012 , -0.0222693 )
+colvars:   ( 0.0130987 , -0.0418022 , 0.00186792 )
+colvars:   ( 0.000536791 , 0.00154685 , -0.0138799 )
+colvars:   ( 0.000471572 , 0.00312047 , -0.0197351 )
+colvars:   ( -0.00650807 , 0.0205669 , -6.12559e-05 )
+colvars:   ( -0.014702 , 0.0445837 , 0.00790024 )
+colvars:   ( -0.0205686 , 0.0581819 , 0.0290007 )
+colvars:   ( -0.0189399 , 0.0635432 , -0.0159718 )
+colvars:   ( -0.022641 , 0.0755512 , -0.0173412 )
+colvars:   ( -0.0168024 , 0.0725061 , -0.0832433 )
+colvars:   ( -0.0198875 , 0.086682 , -0.102222 )
+colvars:   ( -0.0085359 , 0.0464284 , -0.0833634 )
+colvars:   ( -0.0185841 , 0.0669377 , -0.0353153 )
+colvars:   ( -0.0223065 , 0.0842241 , -0.058994 )
+colvars:   ( -0.0243736 , 0.0931472 , -0.0692483 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 28.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: colvarmodule::end_of_step(), step = 28.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "main".
+colvars:   End of step for colvar "fitting".
+colvars: ----------------------------------------------------------------------
+colvars: Step 28, atoms_new_colvar_forces = { ( -6.99105964745414e-02 ,  3.03534108224077e-01 , -4.01125198858137e-01 ), (  1.30792098250531e-02 ,  3.16310929373660e-02 , -2.39499701615836e-01 ), ( -4.25255029736803e-02 ,  9.54922740032261e-02 ,  8.51087057351073e-02 ), ( -9.68128132349850e-02 ,  2.49843308955989e-01 ,  6.39997898630516e-02 ), ( -1.79464748638226e-02 ,  9.81685466429824e-02 , -1.71250102556514e-01 ), (  7.06379507910651e-02 , -1.85041970185675e-01 , -3.78425579319191e-02 ), (  9.35083933511791e-03 , -9.88068220395377e-02 ,  2.54689455152915e-01 ), ( -4.09659433594162e-02 ,  5.97932072032176e-02 ,  1.92798200103656e-01 ), (  6.62605501454588e-02 , -1.91618026165443e-01 ,  3.41544371557534e-02 ), (  1.13670038704103e-01 , -3.91702187892015e-01 ,  2.76465205814139e-01 ), (  2.43941032937985e-02 , -9.95450315112680e-02 ,  9.63621500021451e-02 ), (  2.64526804358145e-02 , -9.75317185173843e-02 ,  5.99104372755897e-02 ), (  1.22970656157735e-02 , -5.58162675354601e-02 ,  7.27035002216811e-02 ), (  1.24494756477064e-02 , -5.36908802348386e-02 ,  6.15436432653573e-02 ), (  5.48704688714377e-03 , -3.50215844750731e-02 ,  7.57493863140233e-02 ), ( -8.67012952291996e-03 ,  9.75558764555577e-03 ,  7.54556612518543e-02 ), ( -2.12010225636094e-03 , -2.72534424138993e-03 ,  4.03319038952513e-02 ), ( -5.79320046768153e-03 ,  9.87935351909541e-03 ,  3.60292720624457e-02 ), (  2.69638236344813e-03 , -1.30775617081468e-02 ,  1.95324137553816e-02 ), (  9.05251869178125e-03 , -2.23019324748083e-02 , -2.69119622158068e-02 ), (  8.71027637037679e-03 , -2.39922447972658e-02 , -1.50481952882849e-02 ), (  6.61441724671005e-03 , -1.37516683392467e-02 , -3.05540177540563e-02 ), (  1.50181321585705e-02 , -4.69385652870096e-02 , -2.09312910608296e-03 ), (  2.76059252628942e-02 , -8.89273993060486e-02 ,  7.48140988776513e-03 ), (  1.42694316016934e-02 , -4.71506609950198e-02 ,  8.93744511963321e-03 ), (  1.42295639585641e-02 , -4.43276814589433e-02 , -2.60933393989568e-03 ), (  9.28254514352052e-03 , -3.72047576822429e-02 ,  3.37803143159949e-02 ), ( -8.69775702737456e-04 , -1.51900253011091e-02 ,  7.67913363669554e-02 ), ( -3.78712761698226e-03 ,  4.23979009716207e-03 ,  3.30510708702082e-02 ), ( -5.84723852640200e-03 ,  1.13284759700188e-02 ,  3.05558632441676e-02 ), ( -7.30738149450516e-03 ,  1.80614978519294e-02 ,  2.14716730988585e-02 ), ( -1.62842633958380e-02 ,  5.23322937967764e-02 , -3.88032006840828e-03 ), ( -9.74404228898785e-03 ,  3.58761140757968e-02 , -2.18525871928399e-02 ), ( -1.37691637380410e-02 ,  5.01733408163495e-02 , -2.86418995399456e-02 ), ( -1.97994657736163e-03 ,  1.47930001175436e-02 , -3.65629037841475e-02 ), (  1.06008081770661e-02 , -1.63062648103744e-02 , -7.35138432584533e-02 ), (  4.39151001737963e-03 , -1.13162558162395e-03 , -5.45291484906228e-02 ), (  3.37852500415075e-03 ,  5.67644658806250e-03 , -6.99802892637869e-02 ), (  7.13880736625239e-03 , -1.51878963709950e-02 , -3.14950444881112e-02 ), (  1.30987062537573e-02 , -4.18022069940880e-02 ,  1.86792386817922e-03 ), (  5.36790918205766e-04 ,  1.54685236917990e-03 , -1.38799100920889e-02 ), (  4.71571839629198e-04 ,  3.12046790390116e-03 , -1.97351320604518e-02 ), ( -6.50806934625516e-03 ,  2.05668835560400e-02 , -6.12559491181563e-05 ), ( -2.05685759895296e-02 ,  5.81819166560511e-02 ,  2.90007198523593e-02 ), ( -1.89399299546582e-02 ,  6.35432232945508e-02 , -1.59717550759216e-02 ), ( -2.26410185265841e-02 ,  7.55511789495086e-02 , -1.73411688823523e-02 ), ( -1.68024096378493e-02 ,  7.25060849069892e-02 , -8.32433362384075e-02 ), ( -1.98875385771560e-02 ,  8.66819831532423e-02 , -1.02222056961598e-01 ), ( -8.53590432797545e-03 ,  4.64283976982095e-02 , -8.33634418048038e-02 ), ( -1.85840756007226e-02 ,  6.69376673267996e-02 , -3.53153210594370e-02 ), ( -2.43736486000415e-02 ,  9.31472296453878e-02 , -6.92483050154469e-02 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 28, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 28, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: getnumatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: Executing script function "cv_getnumatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: getnumactiveatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: Executing script function "cv_getnumactiveatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: getnumactiveatomgroups
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: Executing script function "cv_getnumactiveatomgroups"
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 29
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 29, atoms_ids[size = 51] = { 3, 13, 23, 33, 43, 53, 63, 73, 83, 98, 0, 5, 9, 10, 11, 15, 19, 20, 21, 25, 29, 30, 31, 35, 39, 40, 41, 45, 49, 50, 51, 55, 59, 60, 61, 65, 69, 70, 71, 75, 79, 80, 81, 85, 89, 90, 91, 92, 93, 96, 100 }
+colvars: Step 29, atoms_refcount[size = 51] = { 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2 }
+colvars: Step 29, atoms_masses[size = 51] = { 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011 }
+colvars: Step 29, atoms_charges[size = 51] = { -0.1, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, -0.62, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, -0.27 }
+colvars: Step 29, atoms_positions[size = 51] = { (  6.88656791022682e+00 , -5.79423003861446e-01 , -5.21305056754422e-01 ), (  6.06773515904304e+00 , -2.29201730151599e-01 ,  3.16451247293498e+00 ), (  5.16500012697731e+00 ,  3.55690466690155e+00 ,  2.88981698169433e+00 ), (  2.75134638008383e+00 ,  3.05634398647319e+00 , -7.65758471367425e-02 ), (  1.21000364375481e+00 ,  1.28904488116783e-01 ,  1.68742670026690e+00 ), (  8.65304397854145e-01 ,  1.98009307225916e+00 ,  5.03179448147694e+00 ), ( -1.47580707847513e+00 ,  4.48857760285961e+00 ,  3.41568649817004e+00 ), ( -3.79891829465030e+00 ,  1.82602454098356e+00 ,  2.00919663553843e+00 ), ( -3.66933507872099e+00 ,  8.05977535935301e-02 ,  5.48202248684294e+00 ), ( -4.81296950008506e+00 ,  3.27902937016757e+00 ,  7.25609311672234e+00 ), (  8.29622457456575e+00 ,  4.23601649414826e-02 , -7.12749794942444e-01 ), (  7.01381775444901e+00 , -2.06436005554257e+00 , -8.84835577623107e-01 ), (  6.16078756913376e+00 , -3.71350521036279e-01 ,  8.00038106794565e-01 ), (  4.94272105902056e+00 , -1.40378415166676e-01 ,  7.43219079550601e-01 ), (  6.80305391516275e+00 , -2.95937692424434e-01 ,  1.97188232737714e+00 ), (  7.11042598287134e+00 , -3.40856753718405e-01 ,  4.36338147582623e+00 ), (  5.28892375389985e+00 ,  1.06346551395894e+00 ,  3.35522734939796e+00 ), (  4.13224158167050e+00 ,  1.00580432292170e+00 ,  3.74179353237204e+00 ), (  5.82425492074354e+00 ,  2.24551801865086e+00 ,  2.97411738229058e+00 ), (  6.30725184433866e+00 ,  4.47643774424445e+00 ,  2.28790607210455e+00 ), (  3.85830231916698e+00 ,  3.65004044014566e+00 ,  2.02615341789755e+00 ), (  2.80946920973463e+00 ,  4.16915909582234e+00 ,  2.43869157601593e+00 ), (  3.91507936051298e+00 ,  3.19802947471393e+00 ,  7.37758520042584e-01 ), (  3.10938158785981e+00 ,  2.65311712698750e+00 , -1.54176681781764e+00 ), (  1.54864318535101e+00 ,  2.19352105864929e+00 ,  4.23049230119594e-01 ), (  4.01396747637272e-01 ,  2.61593490390238e+00 ,  4.65921725596308e-01 ), (  2.06899800374124e+00 ,  1.14505676035432e+00 ,  1.04328006776631e+00 ), (  2.07772754385857e+00 , -1.09310039312942e+00 ,  2.03715895658102e+00 ), (  5.74507903495704e-01 ,  6.16716092228219e-01 ,  2.96032334562168e+00 ), ( -5.85462651794052e-01 ,  3.55466673053487e-01 ,  3.17841607851704e+00 ), (  1.28697865793817e+00 ,  1.38240352510723e+00 ,  3.74865920957500e+00 ), (  2.09986059689393e+00 ,  2.75410027470479e+00 ,  5.72312335617403e+00 ), ( -3.54512396787448e-01 ,  2.90275032869623e+00 ,  4.95988801772101e+00 ), ( -1.11380683709475e+00 ,  3.06959510200747e+00 ,  5.88060755912935e+00 ), ( -5.42812907106037e-01 ,  3.50868830447576e+00 ,  3.78971650007276e+00 ), ( -7.32279484961581e-01 ,  5.43365065316136e+00 ,  2.47708892356351e+00 ), ( -2.74489903864028e+00 ,  3.94553829654744e+00 ,  2.80292306654905e+00 ), ( -3.80582168383723e+00 ,  4.56002933033252e+00 ,  2.81446312544423e+00 ), ( -2.68511933720613e+00 ,  2.63425571085101e+00 ,  2.35862533752393e+00 ), ( -3.36153437590100e+00 ,  8.76187790571700e-01 ,  8.17705927414271e-01 ), ( -4.25506456561460e+00 ,  1.04683686614356e+00 ,  3.23942544526302e+00 ), ( -5.47727300573892e+00 ,  7.58666045877806e-01 ,  3.34232650518412e+00 ), ( -3.37024287222302e+00 ,  7.27351678353787e-01 ,  4.17622219444614e+00 ), ( -2.37949805223027e+00 , -3.18274942149990e-01 ,  6.13855939203602e+00 ), ( -4.47666076333546e+00 ,  9.22996787939354e-01 ,  6.42489815273941e+00 ), ( -5.35925399095935e+00 ,  5.77855536283983e-01 ,  7.20778970449011e+00 ), ( -6.30316163108302e+00 ,  3.62768710455914e+00 ,  6.75623810716728e+00 ), ( -6.99579453363441e+00 ,  4.29932152312625e+00 ,  7.51127590605029e+00 ), ( -6.64854667858964e+00 ,  3.16343427485194e+00 ,  5.53111031503097e+00 ), ( -4.10526539626638e+00 ,  2.25501699149421e+00 ,  6.39742182068540e+00 ), ( -4.02494838608621e+00 ,  4.55696208687055e+00 ,  7.27453310355277e+00 ) }
+colvars: Step 29, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 29, atom_groups_ids[size = 0] = 
+colvars: Step 29, atom_groups_refcount[size = 0] = 
+colvars: Step 29, atom_groups_masses[size = 0] = 
+colvars: Step 29, atom_groups_charges[size = 0] = 
+colvars: Step 29, atom_groups_coms[size = 0] = 
+colvars: Step 29, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 29, volmaps_ids[size = 0] = 
+colvars: Step 29, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 29
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   [3/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = fitting, cvc = 0
+colvars:   Calculating colvar "fitting", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   [1/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = main, cvc = 0
+colvars:   Calculating colvar "main", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:     Colvar component no. 1 within colvar "one" has value (  9.99695764763452e-01 ,  1.46010853136374e-02 ,  1.35372008601431e-02 , -1.45578300084090e-02 ).
+colvars:   Calculating gradients of colvar "one".
+colvars:     Colvar component no. 1 within colvar "main" has value (  6.88656791022682e+00 , -5.79423003861446e-01 , -5.21305056754422e-01 ,  6.06773515904304e+00 , -2.29201730151599e-01 ,  3.16451247293498e+00 ,  5.16500012697731e+00 ,  3.55690466690155e+00 ,  2.88981698169433e+00 ,  2.75134638008383e+00 ,  3.05634398647319e+00 , -7.65758471367425e-02 ,  1.21000364375481e+00 ,  1.28904488116783e-01 ,  1.68742670026690e+00 ,  8.65304397854145e-01 ,  1.98009307225916e+00 ,  5.03179448147694e+00 , -1.47580707847513e+00 ,  4.48857760285961e+00 ,  3.41568649817004e+00 , -3.79891829465030e+00 ,  1.82602454098356e+00 ,  2.00919663553843e+00 , -3.66933507872099e+00 ,  8.05977535935301e-02 ,  5.48202248684294e+00 , -4.81296950008506e+00 ,  3.27902937016757e+00 ,  7.25609311672234e+00 ).
+colvars:   Calculating gradients of colvar "main".
+colvars:     Done calculating gradients of colvar "main".
+colvars:   Done calculating colvar "main".
+colvars:     Colvar component no. 1 within colvar "fitting" has value (  8.29622457456575e+00 ,  4.23601649414826e-02 , -7.12749794942444e-01 ,  6.88656791022682e+00 , -5.79423003861446e-01 , -5.21305056754422e-01 ,  7.01381775444901e+00 , -2.06436005554257e+00 , -8.84835577623107e-01 ,  6.16078756913376e+00 , -3.71350521036279e-01 ,  8.00038106794565e-01 ,  4.94272105902056e+00 , -1.40378415166676e-01 ,  7.43219079550601e-01 ,  6.80305391516275e+00 , -2.95937692424434e-01 ,  1.97188232737714e+00 ,  6.06773515904304e+00 , -2.29201730151599e-01 ,  3.16451247293498e+00 ,  7.11042598287134e+00 , -3.40856753718405e-01 ,  4.36338147582623e+00 ,  5.28892375389985e+00 ,  1.06346551395894e+00 ,  3.35522734939796e+00 ,  4.13224158167050e+00 ,  1.00580432292170e+00 ,  3.74179353237204e+00 ,  5.82425492074354e+00 ,  2.24551801865086e+00 ,  2.97411738229058e+00 ,  5.16500012697731e+00 ,  3.55690466690155e+00 ,  2.88981698169433e+00 ,  6.30725184433866e+00 ,  4.47643774424445e+00 ,  2.28790607210455e+00 ,  3.85830231916698e+00 ,  3.65004044014566e+00 ,  2.02615341789755e+00 ,  2.80946920973463e+00 ,  4.16915909582234e+00 ,  2.43869157601593e+00 ,  3.91507936051298e+00 ,  3.19802947471393e+00 ,  7.37758520042584e-01 ,  2.75134638008383e+00 ,  3.05634398647319e+00 , -7.65758471367425e-02 ,  3.10938158785981e+00 ,  2.65311712698750e+00 , -1.54176681781764e+00 ,  1.54864318535101e+00 ,  2.19352105864929e+00 ,  4.23049230119594e-01 ,  4.01396747637272e-01 ,  2.61593490390238e+00 ,  4.65921725596308e-01 ,  2.06899800374124e+00 ,  1.14505676035432e+00 ,  1.04328006776631e+00 ,  1.21000364375481e+00 ,  1.28904488116783e-01 ,  1.68742670026690e+00 ,  2.07772754385857e+00 , -1.09310039312942e+00 ,  2.03715895658102e+00 ,  5.74507903495704e-01 ,  6.16716092228219e-01 ,  2.96032334562168e+00 , -5.85462651794052e-01 ,  3.55466673053487e-01 ,  3.17841607851704e+00 ,  1.28697865793817e+00 ,  1.38240352510723e+00 ,  3.74865920957500e+00 ,  8.65304397854145e-01 ,  1.98009307225916e+00 ,  5.03179448147694e+00 ,  2.09986059689393e+00 ,  2.75410027470479e+00 ,  5.72312335617403e+00 , -3.54512396787448e-01 ,  2.90275032869623e+00 ,  4.95988801772101e+00 , -1.11380683709475e+00 ,  3.06959510200747e+00 ,  5.88060755912935e+00 , -5.42812907106037e-01 ,  3.50868830447576e+00 ,  3.78971650007276e+00 , -1.47580707847513e+00 ,  4.48857760285961e+00 ,  3.41568649817004e+00 , -7.32279484961581e-01 ,  5.43365065316136e+00 ,  2.47708892356351e+00 , -2.74489903864028e+00 ,  3.94553829654744e+00 ,  2.80292306654905e+00 , -3.80582168383723e+00 ,  4.56002933033252e+00 ,  2.81446312544423e+00 , -2.68511933720613e+00 ,  2.63425571085101e+00 ,  2.35862533752393e+00 , -3.79891829465030e+00 ,  1.82602454098356e+00 ,  2.00919663553843e+00 , -3.36153437590100e+00 ,  8.76187790571700e-01 ,  8.17705927414271e-01 , -4.25506456561460e+00 ,  1.04683686614356e+00 ,  3.23942544526302e+00 , -5.47727300573892e+00 ,  7.58666045877806e-01 ,  3.34232650518412e+00 , -3.37024287222302e+00 ,  7.27351678353787e-01 ,  4.17622219444614e+00 , -3.66933507872099e+00 ,  8.05977535935301e-02 ,  5.48202248684294e+00 , -2.37949805223027e+00 , -3.18274942149990e-01 ,  6.13855939203602e+00 , -4.47666076333546e+00 ,  9.22996787939354e-01 ,  6.42489815273941e+00 , -5.35925399095935e+00 ,  5.77855536283983e-01 ,  7.20778970449011e+00 , -6.30316163108302e+00 ,  3.62768710455914e+00 ,  6.75623810716728e+00 , -6.99579453363441e+00 ,  4.29932152312625e+00 ,  7.51127590605029e+00 , -6.64854667858964e+00 ,  3.16343427485194e+00 ,  5.53111031503097e+00 , -4.10526539626638e+00 ,  2.25501699149421e+00 ,  6.39742182068540e+00 , -4.81296950008506e+00 ,  3.27902937016757e+00 ,  7.25609311672234e+00 , -4.02494838608621e+00 ,  4.55696208687055e+00 ,  7.27453310355277e+00 ).
+colvars:   Calculating gradients of colvar "fitting".
+colvars:     Calculating fit gradients.
+colvars:     Done calculating gradients of colvar "fitting".
+colvars:   Done calculating colvar "fitting".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value (  9.99695764763452e-01 ,  1.46010853136374e-02 ,  1.35372008601431e-02 , -1.45578300084090e-02 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "main"'s properties.
+colvars:   Colvar "main" has value (  6.88656791022682e+00 , -5.79423003861446e-01 , -5.21305056754422e-01 ,  6.06773515904304e+00 , -2.29201730151599e-01 ,  3.16451247293498e+00 ,  5.16500012697731e+00 ,  3.55690466690155e+00 ,  2.88981698169433e+00 ,  2.75134638008383e+00 ,  3.05634398647319e+00 , -7.65758471367425e-02 ,  1.21000364375481e+00 ,  1.28904488116783e-01 ,  1.68742670026690e+00 ,  8.65304397854145e-01 ,  1.98009307225916e+00 ,  5.03179448147694e+00 , -1.47580707847513e+00 ,  4.48857760285961e+00 ,  3.41568649817004e+00 , -3.79891829465030e+00 ,  1.82602454098356e+00 ,  2.00919663553843e+00 , -3.66933507872099e+00 ,  8.05977535935301e-02 ,  5.48202248684294e+00 , -4.81296950008506e+00 ,  3.27902937016757e+00 ,  7.25609311672234e+00 ).
+colvars:   Done calculating colvar "main"'s properties.
+colvars:   Calculating colvar "fitting"'s properties.
+colvars:   Colvar "fitting" has value (  8.29622457456575e+00 ,  4.23601649414826e-02 , -7.12749794942444e-01 ,  6.88656791022682e+00 , -5.79423003861446e-01 , -5.21305056754422e-01 ,  7.01381775444901e+00 , -2.06436005554257e+00 , -8.84835577623107e-01 ,  6.16078756913376e+00 , -3.71350521036279e-01 ,  8.00038106794565e-01 ,  4.94272105902056e+00 , -1.40378415166676e-01 ,  7.43219079550601e-01 ,  6.80305391516275e+00 , -2.95937692424434e-01 ,  1.97188232737714e+00 ,  6.06773515904304e+00 , -2.29201730151599e-01 ,  3.16451247293498e+00 ,  7.11042598287134e+00 , -3.40856753718405e-01 ,  4.36338147582623e+00 ,  5.28892375389985e+00 ,  1.06346551395894e+00 ,  3.35522734939796e+00 ,  4.13224158167050e+00 ,  1.00580432292170e+00 ,  3.74179353237204e+00 ,  5.82425492074354e+00 ,  2.24551801865086e+00 ,  2.97411738229058e+00 ,  5.16500012697731e+00 ,  3.55690466690155e+00 ,  2.88981698169433e+00 ,  6.30725184433866e+00 ,  4.47643774424445e+00 ,  2.28790607210455e+00 ,  3.85830231916698e+00 ,  3.65004044014566e+00 ,  2.02615341789755e+00 ,  2.80946920973463e+00 ,  4.16915909582234e+00 ,  2.43869157601593e+00 ,  3.91507936051298e+00 ,  3.19802947471393e+00 ,  7.37758520042584e-01 ,  2.75134638008383e+00 ,  3.05634398647319e+00 , -7.65758471367425e-02 ,  3.10938158785981e+00 ,  2.65311712698750e+00 , -1.54176681781764e+00 ,  1.54864318535101e+00 ,  2.19352105864929e+00 ,  4.23049230119594e-01 ,  4.01396747637272e-01 ,  2.61593490390238e+00 ,  4.65921725596308e-01 ,  2.06899800374124e+00 ,  1.14505676035432e+00 ,  1.04328006776631e+00 ,  1.21000364375481e+00 ,  1.28904488116783e-01 ,  1.68742670026690e+00 ,  2.07772754385857e+00 , -1.09310039312942e+00 ,  2.03715895658102e+00 ,  5.74507903495704e-01 ,  6.16716092228219e-01 ,  2.96032334562168e+00 , -5.85462651794052e-01 ,  3.55466673053487e-01 ,  3.17841607851704e+00 ,  1.28697865793817e+00 ,  1.38240352510723e+00 ,  3.74865920957500e+00 ,  8.65304397854145e-01 ,  1.98009307225916e+00 ,  5.03179448147694e+00 ,  2.09986059689393e+00 ,  2.75410027470479e+00 ,  5.72312335617403e+00 , -3.54512396787448e-01 ,  2.90275032869623e+00 ,  4.95988801772101e+00 , -1.11380683709475e+00 ,  3.06959510200747e+00 ,  5.88060755912935e+00 , -5.42812907106037e-01 ,  3.50868830447576e+00 ,  3.78971650007276e+00 , -1.47580707847513e+00 ,  4.48857760285961e+00 ,  3.41568649817004e+00 , -7.32279484961581e-01 ,  5.43365065316136e+00 ,  2.47708892356351e+00 , -2.74489903864028e+00 ,  3.94553829654744e+00 ,  2.80292306654905e+00 , -3.80582168383723e+00 ,  4.56002933033252e+00 ,  2.81446312544423e+00 , -2.68511933720613e+00 ,  2.63425571085101e+00 ,  2.35862533752393e+00 , -3.79891829465030e+00 ,  1.82602454098356e+00 ,  2.00919663553843e+00 , -3.36153437590100e+00 ,  8.76187790571700e-01 ,  8.17705927414271e-01 , -4.25506456561460e+00 ,  1.04683686614356e+00 ,  3.23942544526302e+00 , -5.47727300573892e+00 ,  7.58666045877806e-01 ,  3.34232650518412e+00 , -3.37024287222302e+00 ,  7.27351678353787e-01 ,  4.17622219444614e+00 , -3.66933507872099e+00 ,  8.05977535935301e-02 ,  5.48202248684294e+00 , -2.37949805223027e+00 , -3.18274942149990e-01 ,  6.13855939203602e+00 , -4.47666076333546e+00 ,  9.22996787939354e-01 ,  6.42489815273941e+00 , -5.35925399095935e+00 ,  5.77855536283983e-01 ,  7.20778970449011e+00 , -6.30316163108302e+00 ,  3.62768710455914e+00 ,  6.75623810716728e+00 , -6.99579453363441e+00 ,  4.29932152312625e+00 ,  7.51127590605029e+00 , -6.64854667858964e+00 ,  3.16343427485194e+00 ,  5.53111031503097e+00 , -4.10526539626638e+00 ,  2.25501699149421e+00 ,  6.39742182068540e+00 , -4.81296950008506e+00 ,  3.27902937016757e+00 ,  7.25609311672234e+00 , -4.02494838608621e+00 ,  4.55696208687055e+00 ,  7.27453310355277e+00 ).
+colvars:   Done calculating colvar "fitting"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( -0.220399 , 17.191 , 17.225 , 18.1245 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( -0.220399 , 17.191 , 17.225 , 18.1245 ) to colvar "one".
+colvars: Adding total bias energy: 11.5097
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "main".
+colvars:   Done updating colvar "main".
+colvars:   Updating colvar "fitting".
+colvars:   Done updating colvar "fitting".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( -0.220399 , 17.191 , 17.225 , 18.1245 )
+colvars:   Applying force on main group :
+colvars:   ( -0.0895413 , 0.385602 , -0.484303 )
+colvars:   ( 0.015759 , 0.0399081 , -0.308977 )
+colvars:   ( -0.0466782 , 0.106389 , 0.0936585 )
+colvars:   ( -0.116528 , 0.310747 , 0.0686354 )
+colvars:   ( -0.0209552 , 0.119255 , -0.219466 )
+colvars:   ( 0.0839214 , -0.225896 , -0.0417453 )
+colvars:   ( 0.00683767 , -0.105446 , 0.314978 )
+colvars:   ( -0.0496204 , 0.081493 , 0.215155 )
+colvars:   ( 0.0809815 , -0.23626 , 0.0265745 )
+colvars:   ( 0.135823 , -0.475792 , 0.33549 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.0243528 , -0.0995212 , 0.0963717 )
+colvars:   ( 0.0198067 , -0.0820915 , 0.0832706 )
+colvars:   ( 0.0264336 , -0.0975315 , 0.0599368 )
+colvars:   ( 0.0122707 , -0.0558185 , 0.0727062 )
+colvars:   ( 0.0124258 , -0.0536868 , 0.0615476 )
+colvars:   ( 0.00546239 , -0.035038 , 0.0757443 )
+colvars:   ( -0.00261105 , -0.00806282 , 0.0694142 )
+colvars:   ( -0.00869024 , 0.0097151 , 0.0754349 )
+colvars:   ( -0.00212822 , -0.00275411 , 0.0403262 )
+colvars:   ( -0.0058013 , 0.00985391 , 0.0360183 )
+colvars:   ( 0.00269969 , -0.0131132 , 0.0195403 )
+colvars:   ( 0.00408789 , -0.0108124 , -0.00891064 )
+colvars:   ( 0.00907983 , -0.0223508 , -0.0268808 )
+colvars:   ( 0.00872531 , -0.0240164 , -0.015026 )
+colvars:   ( 0.00663534 , -0.0137759 , -0.0305315 )
+colvars:   ( 0.015025 , -0.0469489 , -0.00206755 )
+colvars:   ( 0.0197077 , -0.0610978 , -0.00476801 )
+colvars:   ( 0.0276033 , -0.0889105 , 0.00751754 )
+colvars:   ( 0.0142646 , -0.0471373 , 0.00895391 )
+colvars:   ( 0.0142277 , -0.0443085 , -0.00259167 )
+colvars:   ( 0.00926675 , -0.0371915 , 0.0337836 )
+colvars:   ( 0.00309975 , -0.0211572 , 0.0484068 )
+colvars:   ( -0.000906372 , -0.0151721 , 0.0767685 )
+colvars:   ( -0.00380396 , 0.00424883 , 0.0330358 )
+colvars:   ( -0.00586557 , 0.0113446 , 0.0305364 )
+colvars:   ( -0.00731526 , 0.018054 , 0.0214575 )
+colvars:   ( -0.0132863 , 0.0410186 , 0.00394503 )
+colvars:   ( -0.016275 , 0.0522958 , -0.0038956 )
+colvars:   ( -0.00973257 , 0.0358609 , -0.0218588 )
+colvars:   ( -0.0137561 , 0.0501595 , -0.028653 )
+colvars:   ( -0.0019615 , 0.0147795 , -0.0365545 )
+colvars:   ( 0.0023995 , 0.00662764 , -0.0604615 )
+colvars:   ( 0.0106357 , -0.0163166 , -0.0734788 )
+colvars:   ( 0.00441218 , -0.00112407 , -0.0545119 )
+colvars:   ( 0.00340465 , 0.00568597 , -0.0699616 )
+colvars:   ( 0.00714691 , -0.0151677 , -0.0314818 )
+colvars:   ( 0.00861366 , -0.0219646 , -0.0222597 )
+colvars:   ( 0.013086 , -0.0417538 , 0.00187608 )
+colvars:   ( 0.000531439 , 0.00158383 , -0.0138845 )
+colvars:   ( 0.000466019 , 0.00316598 , -0.0197405 )
+colvars:   ( -0.00651759 , 0.0205945 , -7.74867e-05 )
+colvars:   ( -0.0147159 , 0.0446098 , 0.00787016 )
+colvars:   ( -0.0205898 , 0.0581999 , 0.0289589 )
+colvars:   ( -0.0189421 , 0.0635595 , -0.0160006 )
+colvars:   ( -0.0226447 , 0.075572 , -0.0173763 )
+colvars:   ( -0.0167715 , 0.0725042 , -0.0832495 )
+colvars:   ( -0.0198478 , 0.0866741 , -0.102227 )
+colvars:   ( -0.00850676 , 0.0464381 , -0.0833597 )
+colvars:   ( -0.0185742 , 0.06694 , -0.035336 )
+colvars:   ( -0.0222847 , 0.0842162 , -0.0590125 )
+colvars:   ( -0.0243427 , 0.0931215 , -0.0692635 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 29.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: colvarmodule::end_of_step(), step = 29.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "main".
+colvars:   End of step for colvar "fitting".
+colvars: ----------------------------------------------------------------------
+colvars: Step 29, atoms_new_colvar_forces = { ( -6.97345673689355e-02 ,  3.03510657206574e-01 , -4.01032117490141e-01 ), (  1.31479927636833e-02 ,  3.18452841780117e-02 , -2.39563239519030e-01 ), ( -4.25902939322403e-02 ,  9.55764008556159e-02 ,  8.47478780569350e-02 ), ( -9.68202824772279e-02 ,  2.49649279092987e-01 ,  6.38673507909632e-02 ), ( -1.78554209094393e-02 ,  9.80978947661689e-02 , -1.71059030797415e-01 ), (  7.06351339216979e-02 , -1.84876997886692e-01 , -3.78002906708561e-02 ), (  9.23717210815477e-03 , -9.88186635802034e-02 ,  2.54516498207081e-01 ), ( -4.10067185999412e-02 ,  5.95284116782758e-02 ,  1.92894973903991e-01 ), (  6.62656509213339e-02 , -1.91650327349242e-01 ,  3.44446751551082e-02 ), (  1.13538570672862e-01 , -3.91576043794114e-01 ,  2.76477610737634e-01 ), (  2.43528011759160e-02 , -9.95212184108119e-02 ,  9.63717066493160e-02 ), (  2.64335990853690e-02 , -9.75315010313772e-02 ,  5.99368309122805e-02 ), (  1.22707479665203e-02 , -5.58185019853083e-02 ,  7.27061619717733e-02 ), (  1.24258135329339e-02 , -5.36868050421805e-02 ,  6.15475967226826e-02 ), (  5.46238658459673e-03 , -3.50379570239896e-02 ,  7.57443415325614e-02 ), ( -8.69024268940156e-03 ,  9.71509594049825e-03 ,  7.54348715011720e-02 ), ( -2.12822387245308e-03 , -2.75410877718617e-03 ,  4.03262459211456e-02 ), ( -5.80130253688933e-03 ,  9.85391482653323e-03 ,  3.60182615787236e-02 ), (  2.69968905367764e-03 , -1.31132121873079e-02 ,  1.95403438129169e-02 ), (  9.07983140495067e-03 , -2.23508072022709e-02 , -2.68808418768289e-02 ), (  8.72530906787373e-03 , -2.40163686340764e-02 , -1.50260205641190e-02 ), (  6.63533929943793e-03 , -1.37758914733351e-02 , -3.05314804783748e-02 ), (  1.50250412334631e-02 , -4.69489069415382e-02 , -2.06754550118032e-03 ), (  2.76032855445120e-02 , -8.89104932973903e-02 ,  7.51753913090128e-03 ), (  1.42646426422054e-02 , -4.71373373917235e-02 ,  8.95390893414003e-03 ), (  1.42276919791724e-02 , -4.43085252454197e-02 , -2.59167092550324e-03 ), (  9.26674921618978e-03 , -3.71915296398978e-02 ,  3.37836374872139e-02 ), ( -9.06372128229042e-04 , -1.51721407720698e-02 ,  7.67684938038020e-02 ), ( -3.80395529749381e-03 ,  4.24883243177135e-03 ,  3.30357666004564e-02 ), ( -5.86557141109127e-03 ,  1.13445570023479e-02 ,  3.05363750307080e-02 ), ( -7.31525519485768e-03 ,  1.80539646497407e-02 ,  2.14575122079536e-02 ), ( -1.62749765161026e-02 ,  5.22957913864255e-02 , -3.89559645051793e-03 ), ( -9.73256717086334e-03 ,  3.58608957287872e-02 , -2.18588455272024e-02 ), ( -1.37561356846092e-02 ,  5.01594555083328e-02 , -2.86530175657035e-02 ), ( -1.96150471330580e-03 ,  1.47795103338105e-02 , -3.65544936694368e-02 ), (  1.06357415268573e-02 , -1.63166088971694e-02 , -7.34787770018302e-02 ), (  4.41217592686858e-03 , -1.12407025410038e-03 , -5.45119214454608e-02 ), (  3.40465355615724e-03 ,  5.68596742599340e-03 , -6.99615536721609e-02 ), (  7.14690794577242e-03 , -1.51676910384938e-02 , -3.14818108612719e-02 ), (  1.30860440731738e-02 , -4.17538157142369e-02 ,  1.87607969243245e-03 ), (  5.31438886239974e-04 ,  1.58382764422031e-03 , -1.38845375267955e-02 ), (  4.66019431914596e-04 ,  3.16597921279863e-03 , -1.97405139078286e-02 ), ( -6.51759358566815e-03 ,  2.05944778805003e-02 , -7.74867141769325e-05 ), ( -2.05897522873164e-02 ,  5.81998881002601e-02 ,  2.89588835151015e-02 ), ( -1.89420811869476e-02 ,  6.35594972111328e-02 , -1.60005578066733e-02 ), ( -2.26447048361701e-02 ,  7.55719886654577e-02 , -1.73763109801340e-02 ), ( -1.67714821195974e-02 ,  7.25041952445796e-02 , -8.32494688284707e-02 ), ( -1.98477539008037e-02 ,  8.66741240236254e-02 , -1.02227174905627e-01 ), ( -8.50675931255931e-03 ,  4.64380716891990e-02 , -8.33597300696780e-02 ), ( -1.85741622090217e-02 ,  6.69400231747561e-02 , -3.53359787198467e-02 ), ( -2.43427495803689e-02 ,  9.31215377117312e-02 , -6.92635303807292e-02 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 29, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 29, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: getnumatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: Executing script function "cv_getnumatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: getnumactiveatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: Executing script function "cv_getnumactiveatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: getnumactiveatomgroups
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: Executing script function "cv_getnumactiveatomgroups"
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 30
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 30, atoms_ids[size = 51] = { 3, 13, 23, 33, 43, 53, 63, 73, 83, 98, 0, 5, 9, 10, 11, 15, 19, 20, 21, 25, 29, 30, 31, 35, 39, 40, 41, 45, 49, 50, 51, 55, 59, 60, 61, 65, 69, 70, 71, 75, 79, 80, 81, 85, 89, 90, 91, 92, 93, 96, 100 }
+colvars: Step 30, atoms_refcount[size = 51] = { 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2 }
+colvars: Step 30, atoms_masses[size = 51] = { 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011 }
+colvars: Step 30, atoms_charges[size = 51] = { -0.1, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, -0.62, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, -0.27 }
+colvars: Step 30, atoms_positions[size = 51] = { (  6.88433768608823e+00 , -5.85031988970297e-01 , -5.18701380641625e-01 ), (  6.05799636826626e+00 , -2.34131753886315e-01 ,  3.17046189080617e+00 ), (  5.15488118093665e+00 ,  3.55240340619033e+00 ,  2.88380235902732e+00 ), (  2.75757204476422e+00 ,  3.06638312387520e+00 , -7.39915939492297e-02 ), (  1.22254045508823e+00 ,  1.34251325596785e-01 ,  1.68274111244186e+00 ), (  8.72683225907226e-01 ,  1.97944946628699e+00 ,  5.03374243876860e+00 ), ( -1.46861076442094e+00 ,  4.48394052521373e+00 ,  3.41692093674710e+00 ), ( -3.80222370935105e+00 ,  1.82611988719659e+00 ,  2.00899223099777e+00 ), ( -3.66808902897429e+00 ,  8.00192656616483e-02 ,  5.48456203544388e+00 ), ( -4.81327049837051e+00 ,  3.28343758608336e+00 ,  7.25157995314202e+00 ), (  8.29230184427869e+00 ,  4.21861224833244e-02 , -7.08174413023012e-01 ), (  7.01074964451226e+00 , -2.06667799484640e+00 , -8.77410220331701e-01 ), (  6.15114970038315e+00 , -3.63878133297209e-01 ,  8.06197351527951e-01 ), (  4.94251543690501e+00 , -1.40510708677694e-01 ,  7.45048563918488e-01 ), (  6.79992012090271e+00 , -3.00695027857678e-01 ,  1.97521694021755e+00 ), (  7.11444324497079e+00 , -3.40906855821913e-01 ,  4.36836341881069e+00 ), (  5.28214643441668e+00 ,  1.06141334708731e+00 ,  3.35429787082843e+00 ), (  4.13241195152973e+00 ,  1.00456074339840e+00 ,  3.74954369686105e+00 ), (  5.82526058872789e+00 ,  2.24371165654507e+00 ,  2.97242632850361e+00 ), (  6.30340094084669e+00 ,  4.47068270677413e+00 ,  2.28402203467209e+00 ), (  3.85803273500040e+00 ,  3.64498280582325e+00 ,  2.02246180259834e+00 ), (  2.81447850483436e+00 ,  4.16821846186158e+00 ,  2.43376917328142e+00 ), (  3.91039560209809e+00 ,  3.19111878243301e+00 ,  7.41516858499570e-01 ), (  3.11458968437518e+00 ,  2.65072419053096e+00 , -1.54315036055786e+00 ), (  1.54882751825715e+00 ,  2.20350674186856e+00 ,  4.23585404624245e-01 ), (  4.07097611375832e-01 ,  2.61582384772097e+00 ,  4.60264284797747e-01 ), (  2.06354427676343e+00 ,  1.14117925680900e+00 ,  1.04432185889509e+00 ), (  2.08115970774137e+00 , -1.09365584719555e+00 ,  2.03840694210773e+00 ), (  5.74397604020809e-01 ,  6.16002856112884e-01 ,  2.95683435306151e+00 ), ( -5.87560732478312e-01 ,  3.56165393940748e-01 ,  3.18267637842299e+00 ), (  1.28546964245969e+00 ,  1.39012746265796e+00 ,  3.75333538136741e+00 ), (  2.09259184322799e+00 ,  2.75856176906628e+00 ,  5.72432440543625e+00 ), ( -3.56210094792986e-01 ,  2.90102682207210e+00 ,  4.95497957291448e+00 ), ( -1.11346528373123e+00 ,  3.07014816399522e+00 ,  5.88280434124295e+00 ), ( -5.42567027076289e-01 ,  3.50717633741907e+00 ,  3.78057938137634e+00 ), ( -7.39287825481485e-01 ,  5.43738728518914e+00 ,  2.47893460633870e+00 ), ( -2.74605140008548e+00 ,  3.94583306216151e+00 ,  2.78877499543218e+00 ), ( -3.80424145091217e+00 ,  4.56591524326093e+00 ,  2.81461561847372e+00 ), ( -2.69080709230051e+00 ,  2.63357573561514e+00 ,  2.35711228280336e+00 ), ( -3.35936924730990e+00 ,  8.77417386699183e-01 ,  8.10761148160169e-01 ), ( -4.25231790550359e+00 ,  1.04222255289584e+00 ,  3.24425942007082e+00 ), ( -5.47113898865365e+00 ,  7.52988113617580e-01 ,  3.34428215649215e+00 ), ( -3.37057799860531e+00 ,  7.28591848381977e-01 ,  4.17136999507503e+00 ), ( -2.37512825645771e+00 , -3.14245448646477e-01 ,  6.13503886138836e+00 ), ( -4.48049343311408e+00 ,  9.23291002542477e-01 ,  6.42458367171772e+00 ), ( -5.35769724718959e+00 ,  5.73458684568045e-01 ,  7.20401421961488e+00 ), ( -6.30569540635115e+00 ,  3.62474905173293e+00 ,  6.75725026343317e+00 ), ( -7.00201774664557e+00 ,  4.30039933884636e+00 ,  7.51458412965316e+00 ), ( -6.63855361839082e+00 ,  3.16391713791105e+00 ,  5.53664135733281e+00 ), ( -4.10443590215485e+00 ,  2.25602772398803e+00 ,  6.40075008511630e+00 ), ( -4.01878208177307e+00 ,  4.56344162881051e+00 ,  7.27582832133223e+00 ) }
+colvars: Step 30, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 30, atom_groups_ids[size = 0] = 
+colvars: Step 30, atom_groups_refcount[size = 0] = 
+colvars: Step 30, atom_groups_masses[size = 0] = 
+colvars: Step 30, atom_groups_charges[size = 0] = 
+colvars: Step 30, atom_groups_coms[size = 0] = 
+colvars: Step 30, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 30, volmaps_ids[size = 0] = 
+colvars: Step 30, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 30
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   [1/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = fitting, cvc = 0
+colvars:   Calculating colvar "fitting", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   [3/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = main, cvc = 0
+colvars:   Calculating colvar "main", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar components.
+colvars:     Colvar component no. 1 within colvar "main" has value (  6.88433768608823e+00 , -5.85031988970297e-01 , -5.18701380641625e-01 ,  6.05799636826626e+00 , -2.34131753886315e-01 ,  3.17046189080617e+00 ,  5.15488118093665e+00 ,  3.55240340619033e+00 ,  2.88380235902732e+00 ,  2.75757204476422e+00 ,  3.06638312387520e+00 , -7.39915939492297e-02 ,  1.22254045508823e+00 ,  1.34251325596785e-01 ,  1.68274111244186e+00 ,  8.72683225907226e-01 ,  1.97944946628699e+00 ,  5.03374243876860e+00 , -1.46861076442094e+00 ,  4.48394052521373e+00 ,  3.41692093674710e+00 , -3.80222370935105e+00 ,  1.82611988719659e+00 ,  2.00899223099777e+00 , -3.66808902897429e+00 ,  8.00192656616483e-02 ,  5.48456203544388e+00 , -4.81327049837051e+00 ,  3.28343758608336e+00 ,  7.25157995314202e+00 ).
+colvars:   Calculating gradients of colvar "main".
+colvars:     Done calculating gradients of colvar "main".
+colvars:   Done calculating colvar "main".
+colvars:     Colvar component no. 1 within colvar "one" has value (  9.99691024670381e-01 ,  1.47681305092765e-02 ,  1.35577849947435e-02 , -1.46950325205982e-02 ).
+colvars:   Calculating gradients of colvar "one".
+colvars:     Calculating fit gradients.
+colvars:     Colvar component no. 1 within colvar "fitting" has value (  8.29230184427869e+00 ,  4.21861224833244e-02 , -7.08174413023012e-01 ,  6.88433768608823e+00 , -5.85031988970297e-01 , -5.18701380641625e-01 ,  7.01074964451226e+00 , -2.06667799484640e+00 , -8.77410220331701e-01 ,  6.15114970038315e+00 , -3.63878133297209e-01 ,  8.06197351527951e-01 ,  4.94251543690501e+00 , -1.40510708677694e-01 ,  7.45048563918488e-01 ,  6.79992012090271e+00 , -3.00695027857678e-01 ,  1.97521694021755e+00 ,  6.05799636826626e+00 , -2.34131753886315e-01 ,  3.17046189080617e+00 ,  7.11444324497079e+00 , -3.40906855821913e-01 ,  4.36836341881069e+00 ,  5.28214643441668e+00 ,  1.06141334708731e+00 ,  3.35429787082843e+00 ,  4.13241195152973e+00 ,  1.00456074339840e+00 ,  3.74954369686105e+00 ,  5.82526058872789e+00 ,  2.24371165654507e+00 ,  2.97242632850361e+00 ,  5.15488118093665e+00 ,  3.55240340619033e+00 ,  2.88380235902732e+00 ,  6.30340094084669e+00 ,  4.47068270677413e+00 ,  2.28402203467209e+00 ,  3.85803273500040e+00 ,  3.64498280582325e+00 ,  2.02246180259834e+00 ,  2.81447850483436e+00 ,  4.16821846186158e+00 ,  2.43376917328142e+00 ,  3.91039560209809e+00 ,  3.19111878243301e+00 ,  7.41516858499570e-01 ,  2.75757204476422e+00 ,  3.06638312387520e+00 , -7.39915939492297e-02 ,  3.11458968437518e+00 ,  2.65072419053096e+00 , -1.54315036055786e+00 ,  1.54882751825715e+00 ,  2.20350674186856e+00 ,  4.23585404624245e-01 ,  4.07097611375832e-01 ,  2.61582384772097e+00 ,  4.60264284797747e-01 ,  2.06354427676343e+00 ,  1.14117925680900e+00 ,  1.04432185889509e+00 ,  1.22254045508823e+00 ,  1.34251325596785e-01 ,  1.68274111244186e+00 ,  2.08115970774137e+00 , -1.09365584719555e+00 ,  2.03840694210773e+00 ,  5.74397604020809e-01 ,  6.16002856112884e-01 ,  2.95683435306151e+00 , -5.87560732478312e-01 ,  3.56165393940748e-01 ,  3.18267637842299e+00 ,  1.28546964245969e+00 ,  1.39012746265796e+00 ,  3.75333538136741e+00 ,  8.72683225907226e-01 ,  1.97944946628699e+00 ,  5.03374243876860e+00 ,  2.09259184322799e+00 ,  2.75856176906628e+00 ,  5.72432440543625e+00 , -3.56210094792986e-01 ,  2.90102682207210e+00 ,  4.95497957291448e+00 , -1.11346528373123e+00 ,  3.07014816399522e+00 ,  5.88280434124295e+00 , -5.42567027076289e-01 ,  3.50717633741907e+00 ,  3.78057938137634e+00 , -1.46861076442094e+00 ,  4.48394052521373e+00 ,  3.41692093674710e+00 , -7.39287825481485e-01 ,  5.43738728518914e+00 ,  2.47893460633870e+00 , -2.74605140008548e+00 ,  3.94583306216151e+00 ,  2.78877499543218e+00 , -3.80424145091217e+00 ,  4.56591524326093e+00 ,  2.81461561847372e+00 , -2.69080709230051e+00 ,  2.63357573561514e+00 ,  2.35711228280336e+00 , -3.80222370935105e+00 ,  1.82611988719659e+00 ,  2.00899223099777e+00 , -3.35936924730990e+00 ,  8.77417386699183e-01 ,  8.10761148160169e-01 , -4.25231790550359e+00 ,  1.04222255289584e+00 ,  3.24425942007082e+00 , -5.47113898865365e+00 ,  7.52988113617580e-01 ,  3.34428215649215e+00 , -3.37057799860531e+00 ,  7.28591848381977e-01 ,  4.17136999507503e+00 , -3.66808902897429e+00 ,  8.00192656616483e-02 ,  5.48456203544388e+00 , -2.37512825645771e+00 , -3.14245448646477e-01 ,  6.13503886138836e+00 , -4.48049343311408e+00 ,  9.23291002542477e-01 ,  6.42458367171772e+00 , -5.35769724718959e+00 ,  5.73458684568045e-01 ,  7.20401421961488e+00 , -6.30569540635115e+00 ,  3.62474905173293e+00 ,  6.75725026343317e+00 , -7.00201774664557e+00 ,  4.30039933884636e+00 ,  7.51458412965316e+00 , -6.63855361839082e+00 ,  3.16391713791105e+00 ,  5.53664135733281e+00 , -4.10443590215485e+00 ,  2.25602772398803e+00 ,  6.40075008511630e+00 , -4.81327049837051e+00 ,  3.28343758608336e+00 ,  7.25157995314202e+00 , -4.01878208177307e+00 ,  4.56344162881051e+00 ,  7.27582832133223e+00 ).
+colvars:   Calculating gradients of colvar "fitting".
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating gradients of colvar "fitting".
+colvars:   Done calculating colvar "fitting".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value (  9.99691024670381e-01 ,  1.47681305092765e-02 ,  1.35577849947435e-02 , -1.46950325205982e-02 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "main"'s properties.
+colvars:   Colvar "main" has value (  6.88433768608823e+00 , -5.85031988970297e-01 , -5.18701380641625e-01 ,  6.05799636826626e+00 , -2.34131753886315e-01 ,  3.17046189080617e+00 ,  5.15488118093665e+00 ,  3.55240340619033e+00 ,  2.88380235902732e+00 ,  2.75757204476422e+00 ,  3.06638312387520e+00 , -7.39915939492297e-02 ,  1.22254045508823e+00 ,  1.34251325596785e-01 ,  1.68274111244186e+00 ,  8.72683225907226e-01 ,  1.97944946628699e+00 ,  5.03374243876860e+00 , -1.46861076442094e+00 ,  4.48394052521373e+00 ,  3.41692093674710e+00 , -3.80222370935105e+00 ,  1.82611988719659e+00 ,  2.00899223099777e+00 , -3.66808902897429e+00 ,  8.00192656616483e-02 ,  5.48456203544388e+00 , -4.81327049837051e+00 ,  3.28343758608336e+00 ,  7.25157995314202e+00 ).
+colvars:   Done calculating colvar "main"'s properties.
+colvars:   Calculating colvar "fitting"'s properties.
+colvars:   Colvar "fitting" has value (  8.29230184427869e+00 ,  4.21861224833244e-02 , -7.08174413023012e-01 ,  6.88433768608823e+00 , -5.85031988970297e-01 , -5.18701380641625e-01 ,  7.01074964451226e+00 , -2.06667799484640e+00 , -8.77410220331701e-01 ,  6.15114970038315e+00 , -3.63878133297209e-01 ,  8.06197351527951e-01 ,  4.94251543690501e+00 , -1.40510708677694e-01 ,  7.45048563918488e-01 ,  6.79992012090271e+00 , -3.00695027857678e-01 ,  1.97521694021755e+00 ,  6.05799636826626e+00 , -2.34131753886315e-01 ,  3.17046189080617e+00 ,  7.11444324497079e+00 , -3.40906855821913e-01 ,  4.36836341881069e+00 ,  5.28214643441668e+00 ,  1.06141334708731e+00 ,  3.35429787082843e+00 ,  4.13241195152973e+00 ,  1.00456074339840e+00 ,  3.74954369686105e+00 ,  5.82526058872789e+00 ,  2.24371165654507e+00 ,  2.97242632850361e+00 ,  5.15488118093665e+00 ,  3.55240340619033e+00 ,  2.88380235902732e+00 ,  6.30340094084669e+00 ,  4.47068270677413e+00 ,  2.28402203467209e+00 ,  3.85803273500040e+00 ,  3.64498280582325e+00 ,  2.02246180259834e+00 ,  2.81447850483436e+00 ,  4.16821846186158e+00 ,  2.43376917328142e+00 ,  3.91039560209809e+00 ,  3.19111878243301e+00 ,  7.41516858499570e-01 ,  2.75757204476422e+00 ,  3.06638312387520e+00 , -7.39915939492297e-02 ,  3.11458968437518e+00 ,  2.65072419053096e+00 , -1.54315036055786e+00 ,  1.54882751825715e+00 ,  2.20350674186856e+00 ,  4.23585404624245e-01 ,  4.07097611375832e-01 ,  2.61582384772097e+00 ,  4.60264284797747e-01 ,  2.06354427676343e+00 ,  1.14117925680900e+00 ,  1.04432185889509e+00 ,  1.22254045508823e+00 ,  1.34251325596785e-01 ,  1.68274111244186e+00 ,  2.08115970774137e+00 , -1.09365584719555e+00 ,  2.03840694210773e+00 ,  5.74397604020809e-01 ,  6.16002856112884e-01 ,  2.95683435306151e+00 , -5.87560732478312e-01 ,  3.56165393940748e-01 ,  3.18267637842299e+00 ,  1.28546964245969e+00 ,  1.39012746265796e+00 ,  3.75333538136741e+00 ,  8.72683225907226e-01 ,  1.97944946628699e+00 ,  5.03374243876860e+00 ,  2.09259184322799e+00 ,  2.75856176906628e+00 ,  5.72432440543625e+00 , -3.56210094792986e-01 ,  2.90102682207210e+00 ,  4.95497957291448e+00 , -1.11346528373123e+00 ,  3.07014816399522e+00 ,  5.88280434124295e+00 , -5.42567027076289e-01 ,  3.50717633741907e+00 ,  3.78057938137634e+00 , -1.46861076442094e+00 ,  4.48394052521373e+00 ,  3.41692093674710e+00 , -7.39287825481485e-01 ,  5.43738728518914e+00 ,  2.47893460633870e+00 , -2.74605140008548e+00 ,  3.94583306216151e+00 ,  2.78877499543218e+00 , -3.80424145091217e+00 ,  4.56591524326093e+00 ,  2.81461561847372e+00 , -2.69080709230051e+00 ,  2.63357573561514e+00 ,  2.35711228280336e+00 , -3.80222370935105e+00 ,  1.82611988719659e+00 ,  2.00899223099777e+00 , -3.35936924730990e+00 ,  8.77417386699183e-01 ,  8.10761148160169e-01 , -4.25231790550359e+00 ,  1.04222255289584e+00 ,  3.24425942007082e+00 , -5.47113898865365e+00 ,  7.52988113617580e-01 ,  3.34428215649215e+00 , -3.37057799860531e+00 ,  7.28591848381977e-01 ,  4.17136999507503e+00 , -3.66808902897429e+00 ,  8.00192656616483e-02 ,  5.48456203544388e+00 , -2.37512825645771e+00 , -3.14245448646477e-01 ,  6.13503886138836e+00 , -4.48049343311408e+00 ,  9.23291002542477e-01 ,  6.42458367171772e+00 , -5.35769724718959e+00 ,  5.73458684568045e-01 ,  7.20401421961488e+00 , -6.30569540635115e+00 ,  3.62474905173293e+00 ,  6.75725026343317e+00 , -7.00201774664557e+00 ,  4.30039933884636e+00 ,  7.51458412965316e+00 , -6.63855361839082e+00 ,  3.16391713791105e+00 ,  5.53664135733281e+00 , -4.10443590215485e+00 ,  2.25602772398803e+00 ,  6.40075008511630e+00 , -4.81327049837051e+00 ,  3.28343758608336e+00 ,  7.25157995314202e+00 , -4.01878208177307e+00 ,  4.56344162881051e+00 ,  7.27582832133223e+00 ).
+colvars:   Done calculating colvar "fitting"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( -0.220986 , 17.1855 , 17.2243 , 18.1288 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( -0.220986 , 17.1855 , 17.2243 , 18.1288 ) to colvar "one".
+colvars: Adding total bias energy: 11.509
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "main".
+colvars:   Done updating colvar "main".
+colvars:   Updating colvar "fitting".
+colvars:   Done updating colvar "fitting".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( -0.220986 , 17.1855 , 17.2243 , 18.1288 )
+colvars:   Applying force on main group :
+colvars:   ( -0.0893451 , 0.385577 , -0.48426 )
+colvars:   ( 0.0158627 , 0.0401008 , -0.309025 )
+colvars:   ( -0.04676 , 0.10649 , 0.0933446 )
+colvars:   ( -0.116564 , 0.310586 , 0.0684891 )
+colvars:   ( -0.0208455 , 0.119181 , -0.219309 )
+colvars:   ( 0.0839365 , -0.225747 , -0.0416872 )
+colvars:   ( 0.006696 , -0.105447 , 0.31483 )
+colvars:   ( -0.0496814 , 0.0812491 , 0.215226 )
+colvars:   ( 0.0810083 , -0.236308 , 0.0268488 )
+colvars:   ( 0.135692 , -0.475682 , 0.335543 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.0243167 , -0.099492 , 0.0963817 )
+colvars:   ( 0.0197793 , -0.0820812 , 0.0832837 )
+colvars:   ( 0.0264192 , -0.0975245 , 0.0599683 )
+colvars:   ( 0.0122469 , -0.0558175 , 0.0727122 )
+colvars:   ( 0.0124047 , -0.0536797 , 0.0615536 )
+colvars:   ( 0.00543875 , -0.0350524 , 0.0757444 )
+colvars:   ( -0.0026328 , -0.00808731 , 0.0694056 )
+colvars:   ( -0.00871222 , 0.00967375 , 0.0754216 )
+colvars:   ( -0.00213712 , -0.00278243 , 0.0403264 )
+colvars:   ( -0.00581071 , 0.00982786 , 0.0360118 )
+colvars:   ( 0.00270265 , -0.0131469 , 0.0195561 )
+colvars:   ( 0.00410366 , -0.0108494 , -0.00888492 )
+colvars:   ( 0.00910712 , -0.0223956 , -0.0268388 )
+colvars:   ( 0.00874099 , -0.0240374 , -0.0149978 )
+colvars:   ( 0.00665646 , -0.0137975 , -0.0305034 )
+colvars:   ( 0.0150341 , -0.046955 , -0.00203743 )
+colvars:   ( 0.0197152 , -0.0610877 , -0.00473617 )
+colvars:   ( 0.0276055 , -0.0888871 , 0.00755499 )
+colvars:   ( 0.0142625 , -0.0471208 , 0.0089702 )
+colvars:   ( 0.0142286 , -0.0442864 , -0.00257548 )
+colvars:   ( 0.00925303 , -0.0371764 , 0.0337863 )
+colvars:   ( 0.00307649 , -0.0211382 , 0.0483935 )
+colvars:   ( -0.000942067 , -0.0151551 , 0.0767429 )
+colvars:   ( -0.0038209 , 0.00425657 , 0.0330184 )
+colvars:   ( -0.00588419 , 0.0113586 , 0.0305131 )
+colvars:   ( -0.00732433 , 0.0180448 , 0.0214439 )
+colvars:   ( -0.0132876 , 0.0409974 , 0.00392981 )
+colvars:   ( -0.0162693 , 0.0522564 , -0.00390637 )
+colvars:   ( -0.0097232 , 0.0358437 , -0.021864 )
+colvars:   ( -0.0137459 , 0.0501425 , -0.028664 )
+colvars:   ( -0.001944 , 0.014766 , -0.0365442 )
+colvars:   ( 0.00242693 , 0.00661922 , -0.0604406 )
+colvars:   ( 0.0106715 , -0.0163238 , -0.0734408 )
+colvars:   ( 0.00443333 , -0.00111562 , -0.0544961 )
+colvars:   ( 0.00343104 , 0.00569606 , -0.069945 )
+colvars:   ( 0.00715643 , -0.0151463 , -0.0314718 )
+colvars:   ( 0.00861558 , -0.0219272 , -0.0222562 )
+colvars:   ( 0.0130767 , -0.0417037 , 0.00187681 )
+colvars:   ( 0.000527024 , 0.00161965 , -0.0138966 )
+colvars:   ( 0.000461571 , 0.00321003 , -0.0197551 )
+colvars:   ( -0.00652744 , 0.0206194 , -0.000100291 )
+colvars:   ( -0.0147314 , 0.0446312 , 0.00783254 )
+colvars:   ( -0.0206135 , 0.0582119 , 0.0289104 )
+colvars:   ( -0.018947 , 0.0635703 , -0.0160359 )
+colvars:   ( -0.0226516 , 0.0755862 , -0.0174196 )
+colvars:   ( -0.0167439 , 0.0724981 , -0.083259 )
+colvars:   ( -0.0198121 , 0.0866615 , -0.102235 )
+colvars:   ( -0.00847935 , 0.0464452 , -0.0833604 )
+colvars:   ( -0.0185674 , 0.0669375 , -0.0353606 )
+colvars:   ( -0.0222671 , 0.0842029 , -0.0590339 )
+colvars:   ( -0.0243169 , 0.0930905 , -0.0692785 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 30.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.colvars.traj".
+colvars: Saving collective variables state to "test.restart.tmp.colvars.state".
+colvars: Using colvarproxy_namd::output_stream()
+colvars:   Writing formatted state for bias "harmonic1"
+colvars: colvarmodule::end_of_step(), step = 30.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "main".
+colvars:   End of step for colvar "fitting".
+colvars: ----------------------------------------------------------------------
+colvars: Step 30, atoms_new_colvar_forces = { ( -6.95658913699924e-02 ,  3.03495304700359e-01 , -4.00976200210173e-01 ), (  1.32299191340559e-02 ,  3.20134991645447e-02 , -2.39619452468060e-01 ), ( -4.26563766265219e-02 ,  9.56403093898097e-02 ,  8.44596854250562e-02 ), ( -9.68486750504376e-02 ,  2.49497835273790e-01 ,  6.37529442829732e-02 ), ( -1.77689888890508e-02 ,  9.80431135295304e-02 , -1.70915677049662e-01 ), (  7.06489024165661e-02 , -1.84749376697780e-01 , -3.77573986335530e-02 ), (  9.12292858715047e-03 , -9.88276270229263e-02 ,  2.54389414476489e-01 ), ( -4.10658673366000e-02 ,  5.93219876485636e-02 ,  1.92969834008387e-01 ), (  6.62769371505774e-02 , -1.91676334263824e-01 ,  3.46813751733084e-02 ), (  1.13425333979248e-01 , -3.91478967299099e-01 ,  2.76508875738693e-01 ), (  2.43167271106807e-02 , -9.94920033544715e-02 ,  9.63817440640523e-02 ), (  2.64191895603649e-02 , -9.75245060047426e-02 ,  5.99683035376167e-02 ), (  1.22468789126366e-02 , -5.58175258139928e-02 ,  7.27121898589340e-02 ), (  1.24047035902619e-02 , -5.36796957632884e-02 ,  6.15535517723070e-02 ), (  5.43874680066886e-03 , -3.50523789955921e-02 ,  7.57443798203502e-02 ), ( -8.71221758731420e-03 ,  9.67375370300251e-03 ,  7.54216052589434e-02 ), ( -2.13712409634063e-03 , -2.78243053067266e-03 ,  4.03264445359764e-02 ), ( -5.81071492969707e-03 ,  9.82785816537380e-03 ,  3.60117830588854e-02 ), (  2.70265027945472e-03 , -1.31469274539608e-02 ,  1.95560512477302e-02 ), (  9.10712044392774e-03 , -2.23956228363689e-02 , -2.68388150373632e-02 ), (  8.74099287762604e-03 , -2.40373952913405e-02 , -1.49977781270839e-02 ), (  6.65645930329754e-03 , -1.37975462710417e-02 , -3.05033911886318e-02 ), (  1.50340605582740e-02 , -4.69550160873604e-02 , -2.03743106755413e-03 ), (  2.76055388989486e-02 , -8.88870722111463e-02 ,  7.55498700718658e-03 ), (  1.42625395994906e-02 , -4.71208094237406e-02 ,  8.97020314867175e-03 ), (  1.42285636033123e-02 , -4.42863738174126e-02 , -2.57548378640847e-03 ), (  9.25302873951540e-03 , -3.71763907190270e-02 ,  3.37862797711345e-02 ), ( -9.42067296947507e-04 , -1.51551450565181e-02 ,  7.67428731176359e-02 ), ( -3.82090419229272e-03 ,  4.25656589375704e-03 ,  3.30184313118940e-02 ), ( -5.88419054784476e-03 ,  1.13585528504002e-02 ,  3.05130825138278e-02 ), ( -7.32432688702301e-03 ,  1.80448026433321e-02 ,  2.14438932885341e-02 ), ( -1.62692581172611e-02 ,  5.22563759057720e-02 , -3.90636550782251e-03 ), ( -9.72320285482907e-03 ,  3.58437115716669e-02 , -2.18639600318727e-02 ), ( -1.37458764867003e-02 ,  5.01425240534089e-02 , -2.86640083889571e-02 ), ( -1.94400216674574e-03 ,  1.47660014403295e-02 , -3.65441692936174e-02 ), (  1.06715441245246e-02 , -1.63238233771593e-02 , -7.34407746919613e-02 ), (  4.43332716670917e-03 , -1.11562187529326e-03 , -5.44961240911918e-02 ), (  3.43104066974839e-03 ,  5.69605899859925e-03 , -6.99449935137132e-02 ), (  7.15643203676903e-03 , -1.51463397957204e-02 , -3.14717894247689e-02 ), (  1.30767350430219e-02 , -4.17037479203933e-02 ,  1.87680844406152e-03 ), (  5.27024352117538e-04 ,  1.61965138324291e-03 , -1.38965999902881e-02 ), (  4.61570877233448e-04 ,  3.21002571734941e-03 , -1.97551106198276e-02 ), ( -6.52744180540112e-03 ,  2.06194280345440e-02 , -1.00291408984651e-04 ), ( -2.06135237907967e-02 ,  5.82119164551233e-02 ,  2.89103990433041e-02 ), ( -1.89469500756803e-02 ,  6.35703291381154e-02 , -1.60359417691587e-02 ), ( -2.26515916333778e-02 ,  7.55862445647695e-02 , -1.74195690035389e-02 ), ( -1.67439071198021e-02 ,  7.24980841159224e-02 , -8.32590234227902e-02 ), ( -1.98121104958264e-02 ,  8.66614672876918e-02 , -1.02235268950251e-01 ), ( -8.47935120434023e-03 ,  4.64452483103734e-02 , -8.33603674838263e-02 ), ( -1.85674151530122e-02 ,  6.69375262400479e-02 , -3.53606221186804e-02 ), ( -2.43169201023462e-02 ,  9.30905017034529e-02 , -6.92785326262130e-02 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 30, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 30, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: getnumatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: Executing script function "cv_getnumatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: getnumactiveatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: Executing script function "cv_getnumactiveatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: getnumactiveatomgroups
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: Executing script function "cv_getnumactiveatomgroups"
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 31
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 31, atoms_ids[size = 51] = { 3, 13, 23, 33, 43, 53, 63, 73, 83, 98, 0, 5, 9, 10, 11, 15, 19, 20, 21, 25, 29, 30, 31, 35, 39, 40, 41, 45, 49, 50, 51, 55, 59, 60, 61, 65, 69, 70, 71, 75, 79, 80, 81, 85, 89, 90, 91, 92, 93, 96, 100 }
+colvars: Step 31, atoms_refcount[size = 51] = { 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2 }
+colvars: Step 31, atoms_masses[size = 51] = { 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011 }
+colvars: Step 31, atoms_charges[size = 51] = { -0.1, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, -0.62, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, -0.27 }
+colvars: Step 31, atoms_positions[size = 51] = { (  6.88305511621394e+00 , -5.90617468008672e-01 , -5.16234061590914e-01 ), (  6.04921300761007e+00 , -2.38491749393912e-01 ,  3.17859730802446e+00 ), (  5.14580826508495e+00 ,  3.54738561631143e+00 ,  2.87769676972766e+00 ), (  2.76170636872688e+00 ,  3.07670951287403e+00 , -7.20812647747243e-02 ), (  1.23570080138039e+00 ,  1.40179367953644e-01 ,  1.67789822155480e+00 ), (  8.80432280658313e-01 ,  1.97918690450671e+00 ,  5.03615391666209e+00 ), ( -1.46217700701645e+00 ,  4.48025739135793e+00 ,  3.41815904965552e+00 ), ( -3.80570088329331e+00 ,  1.82448211302758e+00 ,  2.00820873291962e+00 ), ( -3.66693895104545e+00 ,  7.85341863726528e-02 ,  5.48517025875379e+00 ), ( -4.81279567150567e+00 ,  3.28625547864269e+00 ,  7.24580247456447e+00 ), (  8.28755940062026e+00 ,  4.18329711611074e-02 , -7.03446891225446e-01 ), (  7.00850253516803e+00 , -2.06932794320294e+00 , -8.69722910522837e-01 ), (  6.14090877060161e+00 , -3.55929932388829e-01 ,  8.11285689266245e-01 ), (  4.94231821412680e+00 , -1.40843020281338e-01 ,  7.46979410912222e-01 ), (  6.79690698899740e+00 , -3.05423534184035e-01 ,  1.97757656514038e+00 ), (  7.11760562395298e+00 , -3.41523628827855e-01 ,  4.37304400357952e+00 ), (  5.27503164996258e+00 ,  1.05963099600571e+00 ,  3.35293534044639e+00 ), (  4.13233444395280e+00 ,  1.00353270054482e+00 ,  3.75749101754778e+00 ), (  5.82623396083581e+00 ,  2.24219758328472e+00 ,  2.97065772396541e+00 ), (  6.29900452024698e+00 ,  4.46438841140731e+00 ,  2.28129874033428e+00 ), (  3.85787474431848e+00 ,  3.64033747064021e+00 ,  2.01862435821365e+00 ), (  2.81981811091543e+00 ,  4.16697262371355e+00 ,  2.42903040434897e+00 ), (  3.90628246457153e+00 ,  3.18392900947549e+00 ,  7.46028818802817e-01 ), (  3.11953027710871e+00 ,  2.64956671993818e+00 , -1.54325347415511e+00 ), (  1.55231542326084e+00 ,  2.21447285452126e+00 ,  4.24734263892295e-01 ), (  4.12263390091665e-01 ,  2.61539574531479e+00 ,  4.54563593253970e-01 ), (  2.05708466782489e+00 ,  1.13573112663273e+00 ,  1.04557827864810e+00 ), (  2.08427650559882e+00 , -1.09420591006727e+00 ,  2.03888940175357e+00 ), (  5.73958980727404e-01 ,  6.15481440863442e-01 ,  2.95269456291662e+00 ), ( -5.90219883388677e-01 ,  3.56792840843423e-01 ,  3.18721429456105e+00 ), (  1.28453749825327e+00 ,  1.39794982822720e+00 ,  3.75869660403026e+00 ), (  2.08415896684524e+00 ,  2.76255165036180e+00 ,  5.72493726322260e+00 ), ( -3.57448186858373e-01 ,  2.89928093526509e+00 ,  4.94936987829525e+00 ), ( -1.11350161317331e+00 ,  3.07068873394765e+00 ,  5.88543219225014e+00 ), ( -5.41235843856789e-01 ,  3.50492131555572e+00 ,  3.77139063021997e+00 ), ( -7.46352560904742e-01 ,  5.44164729114344e+00 ,  2.48083122144472e+00 ), ( -2.74743809667744e+00 ,  3.94458864777565e+00 ,  2.77487235153421e+00 ), ( -3.80261261155840e+00 ,  4.57188550929123e+00 ,  2.81460720459722e+00 ), ( -2.69590126548868e+00 ,  2.63434489994104e+00 ,  2.35602282859836e+00 ), ( -3.35719119703418e+00 ,  8.79560588303698e-01 ,  8.03832239697042e-01 ), ( -4.25175384411396e+00 ,  1.03774979025516e+00 ,  3.24809684550553e+00 ), ( -5.46404937822965e+00 ,  7.47481970992989e-01 ,  3.34650080754244e+00 ), ( -3.37028421139506e+00 ,  7.28708348270999e-01 ,  4.16785184497661e+00 ), ( -2.37002722947733e+00 , -3.09308532077121e-01 ,  6.13223591205862e+00 ), ( -4.48400436751533e+00 ,  9.25990621860430e-01 ,  6.42460287653144e+00 ), ( -5.35620501231628e+00 ,  5.68477859072128e-01 ,  7.20005011337770e+00 ), ( -6.30624759410260e+00 ,  3.62108193486571e+00 ,  6.75891552422390e+00 ), ( -7.00862480252896e+00 ,  4.30148995693843e+00 ,  7.51751590253258e+00 ), ( -6.62970400260047e+00 ,  3.16492323807539e+00 ,  5.54214542876726e+00 ), ( -4.10444906761868e+00 ,  2.25643437944328e+00 ,  6.40461761488605e+00 ), ( -4.01365077416288e+00 ,  4.57159312136737e+00 ,  7.27740536337571e+00 ) }
+colvars: Step 31, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 31, atom_groups_ids[size = 0] = 
+colvars: Step 31, atom_groups_refcount[size = 0] = 
+colvars: Step 31, atom_groups_masses[size = 0] = 
+colvars: Step 31, atom_groups_charges[size = 0] = 
+colvars: Step 31, atom_groups_coms[size = 0] = 
+colvars: Step 31, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 31, volmaps_ids[size = 0] = 
+colvars: Step 31, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 31
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   [1/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = main, cvc = 0
+colvars:   [3/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = fitting, cvc = 0
+colvars:   Calculating colvar "main", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar "fitting", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:     Colvar component no. 1 within colvar "main" has value (  6.88305511621394e+00 , -5.90617468008672e-01 , -5.16234061590914e-01 ,  6.04921300761007e+00 , -2.38491749393912e-01 ,  3.17859730802446e+00 ,  5.14580826508495e+00 ,  3.54738561631143e+00 ,  2.87769676972766e+00 ,  2.76170636872688e+00 ,  3.07670951287403e+00 , -7.20812647747243e-02 ,  1.23570080138039e+00 ,  1.40179367953644e-01 ,  1.67789822155480e+00 ,  8.80432280658313e-01 ,  1.97918690450671e+00 ,  5.03615391666209e+00 , -1.46217700701645e+00 ,  4.48025739135793e+00 ,  3.41815904965552e+00 , -3.80570088329331e+00 ,  1.82448211302758e+00 ,  2.00820873291962e+00 , -3.66693895104545e+00 ,  7.85341863726528e-02 ,  5.48517025875379e+00 , -4.81279567150567e+00 ,  3.28625547864269e+00 ,  7.24580247456447e+00 ).
+colvars:   Calculating gradients of colvar "main".
+colvars:     Done calculating gradients of colvar "main".
+colvars:   Done calculating colvar "main".
+colvars:     Colvar component no. 1 within colvar "one" has value (  9.99688457134107e-01 ,  1.49032814185462e-02 ,  1.35220380250315e-02 , -1.47660205688038e-02 ).
+colvars:   Calculating gradients of colvar "one".
+colvars:     Calculating fit gradients.
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Colvar component no. 1 within colvar "fitting" has value (  8.28755940062026e+00 ,  4.18329711611074e-02 , -7.03446891225446e-01 ,  6.88305511621394e+00 , -5.90617468008672e-01 , -5.16234061590914e-01 ,  7.00850253516803e+00 , -2.06932794320294e+00 , -8.69722910522837e-01 ,  6.14090877060161e+00 , -3.55929932388829e-01 ,  8.11285689266245e-01 ,  4.94231821412680e+00 , -1.40843020281338e-01 ,  7.46979410912222e-01 ,  6.79690698899740e+00 , -3.05423534184035e-01 ,  1.97757656514038e+00 ,  6.04921300761007e+00 , -2.38491749393912e-01 ,  3.17859730802446e+00 ,  7.11760562395298e+00 , -3.41523628827855e-01 ,  4.37304400357952e+00 ,  5.27503164996258e+00 ,  1.05963099600571e+00 ,  3.35293534044639e+00 ,  4.13233444395280e+00 ,  1.00353270054482e+00 ,  3.75749101754778e+00 ,  5.82623396083581e+00 ,  2.24219758328472e+00 ,  2.97065772396541e+00 ,  5.14580826508495e+00 ,  3.54738561631143e+00 ,  2.87769676972766e+00 ,  6.29900452024698e+00 ,  4.46438841140731e+00 ,  2.28129874033428e+00 ,  3.85787474431848e+00 ,  3.64033747064021e+00 ,  2.01862435821365e+00 ,  2.81981811091543e+00 ,  4.16697262371355e+00 ,  2.42903040434897e+00 ,  3.90628246457153e+00 ,  3.18392900947549e+00 ,  7.46028818802817e-01 ,  2.76170636872688e+00 ,  3.07670951287403e+00 , -7.20812647747243e-02 ,  3.11953027710871e+00 ,  2.64956671993818e+00 , -1.54325347415511e+00 ,  1.55231542326084e+00 ,  2.21447285452126e+00 ,  4.24734263892295e-01 ,  4.12263390091665e-01 ,  2.61539574531479e+00 ,  4.54563593253970e-01 ,  2.05708466782489e+00 ,  1.13573112663273e+00 ,  1.04557827864810e+00 ,  1.23570080138039e+00 ,  1.40179367953644e-01 ,  1.67789822155480e+00 ,  2.08427650559882e+00 , -1.09420591006727e+00 ,  2.03888940175357e+00 ,  5.73958980727404e-01 ,  6.15481440863442e-01 ,  2.95269456291662e+00 , -5.90219883388677e-01 ,  3.56792840843423e-01 ,  3.18721429456105e+00 ,  1.28453749825327e+00 ,  1.39794982822720e+00 ,  3.75869660403026e+00 ,  8.80432280658313e-01 ,  1.97918690450671e+00 ,  5.03615391666209e+00 ,  2.08415896684524e+00 ,  2.76255165036180e+00 ,  5.72493726322260e+00 , -3.57448186858373e-01 ,  2.89928093526509e+00 ,  4.94936987829525e+00 , -1.11350161317331e+00 ,  3.07068873394765e+00 ,  5.88543219225014e+00 , -5.41235843856789e-01 ,  3.50492131555572e+00 ,  3.77139063021997e+00 , -1.46217700701645e+00 ,  4.48025739135793e+00 ,  3.41815904965552e+00 , -7.46352560904742e-01 ,  5.44164729114344e+00 ,  2.48083122144472e+00 , -2.74743809667744e+00 ,  3.94458864777565e+00 ,  2.77487235153421e+00 , -3.80261261155840e+00 ,  4.57188550929123e+00 ,  2.81460720459722e+00 , -2.69590126548868e+00 ,  2.63434489994104e+00 ,  2.35602282859836e+00 , -3.80570088329331e+00 ,  1.82448211302758e+00 ,  2.00820873291962e+00 , -3.35719119703418e+00 ,  8.79560588303698e-01 ,  8.03832239697042e-01 , -4.25175384411396e+00 ,  1.03774979025516e+00 ,  3.24809684550553e+00 , -5.46404937822965e+00 ,  7.47481970992989e-01 ,  3.34650080754244e+00 , -3.37028421139506e+00 ,  7.28708348270999e-01 ,  4.16785184497661e+00 , -3.66693895104545e+00 ,  7.85341863726528e-02 ,  5.48517025875379e+00 , -2.37002722947733e+00 , -3.09308532077121e-01 ,  6.13223591205862e+00 , -4.48400436751533e+00 ,  9.25990621860430e-01 ,  6.42460287653144e+00 , -5.35620501231628e+00 ,  5.68477859072128e-01 ,  7.20005011337770e+00 , -6.30624759410260e+00 ,  3.62108193486571e+00 ,  6.75891552422390e+00 , -7.00862480252896e+00 ,  4.30148995693843e+00 ,  7.51751590253258e+00 , -6.62970400260047e+00 ,  3.16492323807539e+00 ,  5.54214542876726e+00 , -4.10444906761868e+00 ,  2.25643437944328e+00 ,  6.40461761488605e+00 , -4.81279567150567e+00 ,  3.28625547864269e+00 ,  7.24580247456447e+00 , -4.01365077416288e+00 ,  4.57159312136737e+00 ,  7.27740536337571e+00 ).
+colvars:     ( 0 , 0 , 0 )
+colvars:   Calculating gradients of colvar "fitting".
+colvars:     Done calculating gradients of colvar "fitting".
+colvars:   Done calculating colvar "fitting".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value (  9.99688457134107e-01 ,  1.49032814185462e-02 ,  1.35220380250315e-02 , -1.47660205688038e-02 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "main"'s properties.
+colvars:   Colvar "main" has value (  6.88305511621394e+00 , -5.90617468008672e-01 , -5.16234061590914e-01 ,  6.04921300761007e+00 , -2.38491749393912e-01 ,  3.17859730802446e+00 ,  5.14580826508495e+00 ,  3.54738561631143e+00 ,  2.87769676972766e+00 ,  2.76170636872688e+00 ,  3.07670951287403e+00 , -7.20812647747243e-02 ,  1.23570080138039e+00 ,  1.40179367953644e-01 ,  1.67789822155480e+00 ,  8.80432280658313e-01 ,  1.97918690450671e+00 ,  5.03615391666209e+00 , -1.46217700701645e+00 ,  4.48025739135793e+00 ,  3.41815904965552e+00 , -3.80570088329331e+00 ,  1.82448211302758e+00 ,  2.00820873291962e+00 , -3.66693895104545e+00 ,  7.85341863726528e-02 ,  5.48517025875379e+00 , -4.81279567150567e+00 ,  3.28625547864269e+00 ,  7.24580247456447e+00 ).
+colvars:   Done calculating colvar "main"'s properties.
+colvars:   Calculating colvar "fitting"'s properties.
+colvars:   Colvar "fitting" has value (  8.28755940062026e+00 ,  4.18329711611074e-02 , -7.03446891225446e-01 ,  6.88305511621394e+00 , -5.90617468008672e-01 , -5.16234061590914e-01 ,  7.00850253516803e+00 , -2.06932794320294e+00 , -8.69722910522837e-01 ,  6.14090877060161e+00 , -3.55929932388829e-01 ,  8.11285689266245e-01 ,  4.94231821412680e+00 , -1.40843020281338e-01 ,  7.46979410912222e-01 ,  6.79690698899740e+00 , -3.05423534184035e-01 ,  1.97757656514038e+00 ,  6.04921300761007e+00 , -2.38491749393912e-01 ,  3.17859730802446e+00 ,  7.11760562395298e+00 , -3.41523628827855e-01 ,  4.37304400357952e+00 ,  5.27503164996258e+00 ,  1.05963099600571e+00 ,  3.35293534044639e+00 ,  4.13233444395280e+00 ,  1.00353270054482e+00 ,  3.75749101754778e+00 ,  5.82623396083581e+00 ,  2.24219758328472e+00 ,  2.97065772396541e+00 ,  5.14580826508495e+00 ,  3.54738561631143e+00 ,  2.87769676972766e+00 ,  6.29900452024698e+00 ,  4.46438841140731e+00 ,  2.28129874033428e+00 ,  3.85787474431848e+00 ,  3.64033747064021e+00 ,  2.01862435821365e+00 ,  2.81981811091543e+00 ,  4.16697262371355e+00 ,  2.42903040434897e+00 ,  3.90628246457153e+00 ,  3.18392900947549e+00 ,  7.46028818802817e-01 ,  2.76170636872688e+00 ,  3.07670951287403e+00 , -7.20812647747243e-02 ,  3.11953027710871e+00 ,  2.64956671993818e+00 , -1.54325347415511e+00 ,  1.55231542326084e+00 ,  2.21447285452126e+00 ,  4.24734263892295e-01 ,  4.12263390091665e-01 ,  2.61539574531479e+00 ,  4.54563593253970e-01 ,  2.05708466782489e+00 ,  1.13573112663273e+00 ,  1.04557827864810e+00 ,  1.23570080138039e+00 ,  1.40179367953644e-01 ,  1.67789822155480e+00 ,  2.08427650559882e+00 , -1.09420591006727e+00 ,  2.03888940175357e+00 ,  5.73958980727404e-01 ,  6.15481440863442e-01 ,  2.95269456291662e+00 , -5.90219883388677e-01 ,  3.56792840843423e-01 ,  3.18721429456105e+00 ,  1.28453749825327e+00 ,  1.39794982822720e+00 ,  3.75869660403026e+00 ,  8.80432280658313e-01 ,  1.97918690450671e+00 ,  5.03615391666209e+00 ,  2.08415896684524e+00 ,  2.76255165036180e+00 ,  5.72493726322260e+00 , -3.57448186858373e-01 ,  2.89928093526509e+00 ,  4.94936987829525e+00 , -1.11350161317331e+00 ,  3.07068873394765e+00 ,  5.88543219225014e+00 , -5.41235843856789e-01 ,  3.50492131555572e+00 ,  3.77139063021997e+00 , -1.46217700701645e+00 ,  4.48025739135793e+00 ,  3.41815904965552e+00 , -7.46352560904742e-01 ,  5.44164729114344e+00 ,  2.48083122144472e+00 , -2.74743809667744e+00 ,  3.94458864777565e+00 ,  2.77487235153421e+00 , -3.80261261155840e+00 ,  4.57188550929123e+00 ,  2.81460720459722e+00 , -2.69590126548868e+00 ,  2.63434489994104e+00 ,  2.35602282859836e+00 , -3.80570088329331e+00 ,  1.82448211302758e+00 ,  2.00820873291962e+00 , -3.35719119703418e+00 ,  8.79560588303698e-01 ,  8.03832239697042e-01 , -4.25175384411396e+00 ,  1.03774979025516e+00 ,  3.24809684550553e+00 , -5.46404937822965e+00 ,  7.47481970992989e-01 ,  3.34650080754244e+00 , -3.37028421139506e+00 ,  7.28708348270999e-01 ,  4.16785184497661e+00 , -3.66693895104545e+00 ,  7.85341863726528e-02 ,  5.48517025875379e+00 , -2.37002722947733e+00 , -3.09308532077121e-01 ,  6.13223591205862e+00 , -4.48400436751533e+00 ,  9.25990621860430e-01 ,  6.42460287653144e+00 , -5.35620501231628e+00 ,  5.68477859072128e-01 ,  7.20005011337770e+00 , -6.30624759410260e+00 ,  3.62108193486571e+00 ,  6.75891552422390e+00 , -7.00862480252896e+00 ,  4.30148995693843e+00 ,  7.51751590253258e+00 , -6.62970400260047e+00 ,  3.16492323807539e+00 ,  5.54214542876726e+00 , -4.10444906761868e+00 ,  2.25643437944328e+00 ,  6.40461761488605e+00 , -4.81279567150567e+00 ,  3.28625547864269e+00 ,  7.24580247456447e+00 , -4.01365077416288e+00 ,  4.57159312136737e+00 ,  7.27740536337571e+00 ).
+colvars:   Done calculating colvar "fitting"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( -0.221323 , 17.1811 , 17.2253 , 18.131 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( -0.221323 , 17.1811 , 17.2253 , 18.131 ) to colvar "one".
+colvars: Adding total bias energy: 11.5086
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "main".
+colvars:   Done updating colvar "main".
+colvars:   Updating colvar "fitting".
+colvars:   Done updating colvar "fitting".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( -0.221323 , 17.1811 , 17.2253 , 18.131 )
+colvars:   Applying force on main group :
+colvars:   ( -0.0891629 , 0.385557 , -0.484279 )
+colvars:   ( 0.0159797 , 0.0402373 , -0.309077 )
+colvars:   ( -0.0468425 , 0.106571 , 0.0931056 )
+colvars:   ( -0.116625 , 0.310477 , 0.0683578 )
+colvars:   ( -0.020743 , 0.119124 , -0.219211 )
+colvars:   ( 0.0839717 , -0.225644 , -0.0416274 )
+colvars:   ( 0.00655531 , -0.105442 , 0.314741 )
+colvars:   ( -0.0497634 , 0.0810759 , 0.215282 )
+colvars:   ( 0.0810436 , -0.23635 , 0.0270738 )
+colvars:   ( 0.135587 , -0.475606 , 0.335635 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.0242872 , -0.0994587 , 0.0963944 )
+colvars:   ( 0.0197567 , -0.0820666 , 0.0833017 )
+colvars:   ( 0.0264101 , -0.0975115 , 0.0600056 )
+colvars:   ( 0.0122262 , -0.0558132 , 0.072723 )
+colvars:   ( 0.0123869 , -0.0536698 , 0.0615628 )
+colvars:   ( 0.00541679 , -0.0350638 , 0.0757509 )
+colvars:   ( -0.00265456 , -0.00810989 , 0.0694037 )
+colvars:   ( -0.00873565 , 0.0096343 , 0.0754172 )
+colvars:   ( -0.00214667 , -0.00280869 , 0.040333 )
+colvars:   ( -0.00582131 , 0.00980282 , 0.0360104 )
+colvars:   ( 0.00270507 , -0.0131772 , 0.0195793 )
+colvars:   ( 0.00411844 , -0.0108826 , -0.0088518 )
+colvars:   ( 0.0091335 , -0.0224351 , -0.0267876 )
+colvars:   ( 0.00875687 , -0.0240549 , -0.0149645 )
+colvars:   ( 0.00667714 , -0.0138163 , -0.0304711 )
+colvars:   ( 0.015045 , -0.0469573 , -0.00200341 )
+colvars:   ( 0.0197259 , -0.0610739 , -0.0047027 )
+colvars:   ( 0.0276129 , -0.0888591 , 0.0075935 )
+colvars:   ( 0.0142634 , -0.0471023 , 0.0089864 )
+colvars:   ( 0.0142323 , -0.0442627 , -0.00256088 )
+colvars:   ( 0.00924191 , -0.03716 , 0.0337891 )
+colvars:   ( 0.00305534 , -0.0211196 , 0.048379 )
+colvars:   ( -0.000975781 , -0.015139 , 0.0767167 )
+colvars:   ( -0.00383749 , 0.00426312 , 0.0330001 )
+colvars:   ( -0.00590255 , 0.0113704 , 0.0304872 )
+colvars:   ( -0.00733443 , 0.0180349 , 0.0214314 )
+colvars:   ( -0.0132916 , 0.0409749 , 0.00391623 )
+colvars:   ( -0.0162675 , 0.0522163 , -0.00391293 )
+colvars:   ( -0.00971636 , 0.0358255 , -0.0218685 )
+colvars:   ( -0.0137389 , 0.0501235 , -0.0286755 )
+colvars:   ( -0.00192801 , 0.0147528 , -0.036533 )
+colvars:   ( 0.00245324 , 0.00661149 , -0.0604197 )
+colvars:   ( 0.0107072 , -0.0163287 , -0.0734021 )
+colvars:   ( 0.00445442 , -0.00110729 , -0.0544831 )
+colvars:   ( 0.00345699 , 0.00570554 , -0.0699323 )
+colvars:   ( 0.00716724 , -0.0151253 , -0.0314656 )
+colvars:   ( 0.0086198 , -0.0218908 , -0.022259 )
+colvars:   ( 0.0130713 , -0.0416546 , 0.00187065 )
+colvars:   ( 0.000523814 , 0.00165269 , -0.0139158 )
+colvars:   ( 0.000458524 , 0.00325058 , -0.0197786 )
+colvars:   ( -0.00653729 , 0.020641 , -0.000129024 )
+colvars:   ( -0.0147481 , 0.0446476 , 0.0077884 )
+colvars:   ( -0.0206393 , 0.0582186 , 0.0288568 )
+colvars:   ( -0.0189545 , 0.0635759 , -0.0160775 )
+colvars:   ( -0.0226616 , 0.0755941 , -0.0174704 )
+colvars:   ( -0.0167206 , 0.0724879 , -0.0832736 )
+colvars:   ( -0.0197818 , 0.0866444 , -0.102248 )
+colvars:   ( -0.0084545 , 0.0464492 , -0.083367 )
+colvars:   ( -0.0185642 , 0.0669307 , -0.0353896 )
+colvars:   ( -0.0222544 , 0.084185 , -0.0590592 )
+colvars:   ( -0.0242972 , 0.0930558 , -0.0692948 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 31.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: colvarmodule::end_of_step(), step = 31.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "main".
+colvars:   End of step for colvar "fitting".
+colvars: ----------------------------------------------------------------------
+colvars: Step 31, atoms_new_colvar_forces = { ( -6.94062311976977e-02 ,  3.03490162526349e-01 , -4.00977684676539e-01 ), (  1.33250914292942e-02 ,  3.21274159113017e-02 , -2.39673124267053e-01 ), ( -4.27240173299418e-02 ,  9.56884710025727e-02 ,  8.42538100974747e-02 ), ( -9.68992403195541e-02 ,  2.49403270880954e-01 ,  6.36550646087563e-02 ), ( -1.76876529227757e-02 ,  9.80045407383212e-02 , -1.70832054059996e-01 ), (  7.06801261970314e-02 , -1.84669520776609e-01 , -3.77111455843509e-02 ), (  9.00854828343877e-03 , -9.88304975182525e-02 ,  2.54321406257577e-01 ), ( -4.11436258006877e-02 ,  5.91850265153628e-02 ,  1.93022819474710e-01 ), (  6.62954345819473e-02 , -1.91702333806160e-01 ,  3.48621933243010e-02 ), (  1.13332338741391e-01 , -3.91420878955912e-01 ,  2.76575377836213e-01 ), (  2.42872148797991e-02 , -9.94587130056355e-02 ,  9.63943991230486e-02 ), (  2.64100966633783e-02 , -9.75115436907893e-02 ,  6.00056349308210e-02 ), (  1.22262415576413e-02 , -5.58132199905036e-02 ,  7.27230076112159e-02 ), (  1.23868742972013e-02 , -5.36697943768003e-02 ,  6.15627630782520e-02 ), (  5.41679282312664e-03 , -3.50637919502010e-02 ,  7.57509344298476e-02 ), ( -8.73564860535173e-03 ,  9.63430126607933e-03 ,  7.54172439511873e-02 ), ( -2.14667172436306e-03 , -2.80868609548291e-03 ,  4.03330489817440e-02 ), ( -5.82131170575600e-03 ,  9.80282071643299e-03 ,  3.60104340994009e-02 ), (  2.70507434291429e-03 , -1.31772377559795e-02 ,  1.95793288634017e-02 ), (  9.13350434142548e-03 , -2.24351165446065e-02 , -2.67876251701295e-02 ), (  8.75686636115702e-03 , -2.40549319003777e-02 , -1.49644833891818e-02 ), (  6.67714140247194e-03 , -1.38162687868113e-02 , -3.04710927408924e-02 ), (  1.50450251745692e-02 , -4.69572561816395e-02 , -2.00341070693012e-03 ), (  2.76129239088779e-02 , -8.88591444165270e-02 ,  7.59350369394596e-03 ), (  1.42633561864486e-02 , -4.71022538320507e-02 ,  8.98640238438215e-03 ), (  1.42323483168066e-02 , -4.42627395145504e-02 , -2.56087965676217e-03 ), (  9.24190630524867e-03 , -3.71600388875370e-02 ,  3.37890553737085e-02 ), ( -9.75780785785199e-04 , -1.51390239570636e-02 ,  7.67166922117844e-02 ), ( -3.83748876882388e-03 ,  4.26311527955188e-03 ,  3.30001325447189e-02 ), ( -5.90255480909130e-03 ,  1.13703876236472e-02 ,  3.04871677339910e-02 ), ( -7.33442811574979e-03 ,  1.80348763776466e-02 ,  2.14314056086946e-02 ), ( -1.62675478976216e-02 ,  5.22163018395812e-02 , -3.91292521691018e-03 ), ( -9.71635845312025e-03 ,  3.58254697071210e-02 , -2.18684742275428e-02 ), ( -1.37388511966618e-02 ,  5.01235438545573e-02 , -2.86754534301744e-02 ), ( -1.92800700867434e-03 ,  1.47527874968520e-02 , -3.65330096949882e-02 ), (  1.07072451090726e-02 , -1.63286881274528e-02 , -7.34020992469166e-02 ), (  4.45442382316416e-03 , -1.10729458237341e-03 , -5.44830805548990e-02 ), (  3.45699477161344e-03 ,  5.70554105771486e-03 , -6.99322518035784e-02 ), (  7.16724311301135e-03 , -1.51252971866452e-02 , -3.14655922184140e-02 ), (  1.30713373800647e-02 , -4.16545922190191e-02 ,  1.87064785303078e-03 ), (  5.23813753763790e-04 ,  1.65268772039422e-03 , -1.39158135611629e-02 ), (  4.58524248322313e-04 ,  3.25057971335604e-03 , -1.97786328645290e-02 ), ( -6.53728779931366e-03 ,  2.06409550101289e-02 , -1.29023632259628e-04 ), ( -2.06393235201968e-02 ,  5.82185808423522e-02 ,  2.88568299399628e-02 ), ( -1.89545031374289e-02 ,  6.35758809325615e-02 , -1.60775201326768e-02 ), ( -2.26616033796460e-02 ,  7.55941014081297e-02 , -1.74704140838847e-02 ), ( -1.67206283762288e-02 ,  7.24879315487867e-02 , -8.32736354364718e-02 ), ( -1.97818320480012e-02 ,  8.66444186321444e-02 , -1.02248462678572e-01 ), ( -8.45450440118757e-03 ,  4.64492240552550e-02 , -8.33670099030260e-02 ), ( -1.85641815327470e-02 ,  6.69307057568639e-02 , -3.53895893594843e-02 ), ( -2.42972071567756e-02 ,  9.30557656449630e-02 , -6.92948157148458e-02 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 31, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 31, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: getnumatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: Executing script function "cv_getnumatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: getnumactiveatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: Executing script function "cv_getnumactiveatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: getnumactiveatomgroups
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: Executing script function "cv_getnumactiveatomgroups"
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 32
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 32, atoms_ids[size = 51] = { 3, 13, 23, 33, 43, 53, 63, 73, 83, 98, 0, 5, 9, 10, 11, 15, 19, 20, 21, 25, 29, 30, 31, 35, 39, 40, 41, 45, 49, 50, 51, 55, 59, 60, 61, 65, 69, 70, 71, 75, 79, 80, 81, 85, 89, 90, 91, 92, 93, 96, 100 }
+colvars: Step 32, atoms_refcount[size = 51] = { 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2 }
+colvars: Step 32, atoms_masses[size = 51] = { 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011 }
+colvars: Step 32, atoms_charges[size = 51] = { -0.1, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, -0.62, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, -0.27 }
+colvars: Step 32, atoms_positions[size = 51] = { (  6.88240209667101e+00 , -5.95966874017173e-01 , -5.13681889155025e-01 ), (  6.04164240956982e+00 , -2.42305792435086e-01 ,  3.18862568363511e+00 ), (  5.13805632010478e+00 ,  3.54194728508216e+00 ,  2.87163746938009e+00 ), (  2.76373568392669e+00 ,  3.08730313019588e+00 , -7.10019126451150e-02 ), (  1.24894400529371e+00 ,  1.46331588126714e-01 ,  1.67321437585106e+00 ), (  8.88270428927635e-01 ,  1.97941625973830e+00 ,  5.03905886865087e+00 ), ( -1.45684745557273e+00 ,  4.47760467576840e+00 ,  3.41911641598249e+00 ), ( -3.80929697983861e+00 ,  1.82113500670611e+00 ,  2.00684106564218e+00 ), ( -3.66585660784361e+00 ,  7.62856477282835e-02 ,  5.48377527024691e+00 ), ( -4.81148880739297e+00 ,  3.28745332275292e+00 ,  7.23886417846671e+00 ), (  8.28198546168908e+00 ,  4.12774609412895e-02 , -6.98594743896480e-01 ), (  7.00719717014730e+00 , -2.07232827742037e+00 , -8.61869492626379e-01 ), (  6.13077761393558e+00 , -3.47897429601852e-01 ,  8.15174808865575e-01 ), (  4.94178103206282e+00 , -1.41253527166661e-01 ,  7.49009469726219e-01 ), (  6.79382437697347e+00 , -3.10000081686072e-01 ,  1.97903925285769e+00 ), (  7.11975988131612e+00 , -3.42709679956176e-01 ,  4.37748604277585e+00 ), (  5.26791860916905e+00 ,  1.05810474242556e+00 ,  3.35123239720047e+00 ), (  4.13188399286401e+00 ,  1.00274686040698e+00 ,  3.76563020044346e+00 ), (  5.82695699577678e+00 ,  2.24109684021019e+00 ,  2.96880145046603e+00 ), (  6.29409120697750e+00 ,  4.45769477201394e+00 ,  2.27960199165651e+00 ), (  3.85778446732623e+00 ,  3.63609628698156e+00 ,  2.01472890695302e+00 ), (  2.82539343956937e+00 ,  4.16546671822863e+00 ,  2.42450059596644e+00 ), (  3.90289427078530e+00 ,  3.17649679858173e+00 ,  7.51239344856362e-01 ), (  3.12422847030328e+00 ,  2.64958183407039e+00 , -1.54202204986400e+00 ), (  1.55914460320919e+00 ,  2.22599934083307e+00 ,  4.26649084027177e-01 ), (  4.16743308932159e-01 ,  2.61477352488619e+00 ,  4.48816090909186e-01 ), (  2.05003107676073e+00 ,  1.12940712488927e+00 ,  1.04663693244921e+00 ), (  2.08704551806050e+00 , -1.09468199757487e+00 ,  2.03858009655284e+00 ), (  5.73264714184023e-01 ,  6.15365384579517e-01 ,  2.94821926898319e+00 ), ( -5.93328385633697e-01 ,  3.57327970254261e-01 ,  3.19192420209928e+00 ), (  1.28416995622961e+00 ,  1.40561528233074e+00 ,  3.76435757187678e+00 ), (  2.07502998560500e+00 ,  2.76615104928888e+00 ,  5.72509643838354e+00 ), ( -3.58177784198763e-01 ,  2.89751111606089e+00 ,  4.94332433013816e+00 ), ( -1.11382022082063e+00 ,  3.07121284869205e+00 ,  5.88831831146269e+00 ), ( -5.38829128220319e-01 ,  3.50174574950091e+00 ,  3.76224175178235e+00 ), ( -7.53250040458547e-01 ,  5.44646798686886e+00 ,  2.48270190089129e+00 ), ( -2.74893665391071e+00 ,  3.94207859486397e+00 ,  2.76162166560497e+00 ), ( -3.80091302698539e+00 ,  4.57787946059417e+00 ,  2.81436850382274e+00 ), ( -2.70038555597256e+00 ,  2.63639531401040e+00 ,  2.35517091626826e+00 ), ( -3.35494631132017e+00 ,  8.82615575571747e-01 ,  7.96973196127046e-01 ), ( -4.25321259065413e+00 ,  1.03355228978196e+00 ,  3.25066014987407e+00 ), ( -5.45619586694312e+00 ,  7.42092563021892e-01 ,  3.34902231545439e+00 ), ( -3.36930450870410e+00 ,  7.27670828195793e-01 ,  4.16587805610637e+00 ), ( -2.36418473395889e+00 , -3.03550327204897e-01 ,  6.13032039751401e+00 ), ( -4.48692880047465e+00 ,  9.30938001369170e-01 ,  6.42485932408154e+00 ), ( -5.35487679866182e+00 ,  5.62926127628068e-01 ,  7.19598206069251e+00 ), ( -6.30488900247528e+00 ,  3.61696819331200e+00 ,  6.76155373246736e+00 ), ( -7.01547229074162e+00 ,  4.30244594153046e+00 ,  7.51992640337819e+00 ), ( -6.62216635512165e+00 ,  3.16639334613561e+00 ,  5.54743399186819e+00 ), ( -4.10534222338303e+00 ,  2.25626617172271e+00 ,  6.40885804677088e+00 ), ( -4.00962749496155e+00 ,  4.58111241438880e+00 ,  7.27913592019503e+00 ) }
+colvars: Step 32, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 32, atom_groups_ids[size = 0] = 
+colvars: Step 32, atom_groups_refcount[size = 0] = 
+colvars: Step 32, atom_groups_masses[size = 0] = 
+colvars: Step 32, atom_groups_charges[size = 0] = 
+colvars: Step 32, atom_groups_coms[size = 0] = 
+colvars: Step 32, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 32, volmaps_ids[size = 0] = 
+colvars: Step 32, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 32
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   [3/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = fitting, cvc = 0
+colvars:   Calculating colvar "fitting", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   [1/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = main, cvc = 0
+colvars:   Calculating colvar "main", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:     Colvar component no. 1 within colvar "one" has value (  9.99688177857407e-01 ,  1.49982495919957e-02 ,  1.34307033891384e-02 , -1.47721280723773e-02 ).
+colvars:   Calculating gradients of colvar "one".
+colvars:     Colvar component no. 1 within colvar "main" has value (  6.88240209667101e+00 , -5.95966874017173e-01 , -5.13681889155025e-01 ,  6.04164240956982e+00 , -2.42305792435086e-01 ,  3.18862568363511e+00 ,  5.13805632010478e+00 ,  3.54194728508216e+00 ,  2.87163746938009e+00 ,  2.76373568392669e+00 ,  3.08730313019588e+00 , -7.10019126451150e-02 ,  1.24894400529371e+00 ,  1.46331588126714e-01 ,  1.67321437585106e+00 ,  8.88270428927635e-01 ,  1.97941625973830e+00 ,  5.03905886865087e+00 , -1.45684745557273e+00 ,  4.47760467576840e+00 ,  3.41911641598249e+00 , -3.80929697983861e+00 ,  1.82113500670611e+00 ,  2.00684106564218e+00 , -3.66585660784361e+00 ,  7.62856477282835e-02 ,  5.48377527024691e+00 , -4.81148880739297e+00 ,  3.28745332275292e+00 ,  7.23886417846671e+00 ).
+colvars:   Calculating gradients of colvar "main".
+colvars:     Done calculating gradients of colvar "main".
+colvars:   Done calculating colvar "main".
+colvars:     Calculating fit gradients.
+colvars:     Colvar component no. 1 within colvar "fitting" has value (  8.28198546168908e+00 ,  4.12774609412895e-02 , -6.98594743896480e-01 ,  6.88240209667101e+00 , -5.95966874017173e-01 , -5.13681889155025e-01 ,  7.00719717014730e+00 , -2.07232827742037e+00 , -8.61869492626379e-01 ,  6.13077761393558e+00 , -3.47897429601852e-01 ,  8.15174808865575e-01 ,  4.94178103206282e+00 , -1.41253527166661e-01 ,  7.49009469726219e-01 ,  6.79382437697347e+00 , -3.10000081686072e-01 ,  1.97903925285769e+00 ,  6.04164240956982e+00 , -2.42305792435086e-01 ,  3.18862568363511e+00 ,  7.11975988131612e+00 , -3.42709679956176e-01 ,  4.37748604277585e+00 ,  5.26791860916905e+00 ,  1.05810474242556e+00 ,  3.35123239720047e+00 ,  4.13188399286401e+00 ,  1.00274686040698e+00 ,  3.76563020044346e+00 ,  5.82695699577678e+00 ,  2.24109684021019e+00 ,  2.96880145046603e+00 ,  5.13805632010478e+00 ,  3.54194728508216e+00 ,  2.87163746938009e+00 ,  6.29409120697750e+00 ,  4.45769477201394e+00 ,  2.27960199165651e+00 ,  3.85778446732623e+00 ,  3.63609628698156e+00 ,  2.01472890695302e+00 ,  2.82539343956937e+00 ,  4.16546671822863e+00 ,  2.42450059596644e+00 ,  3.90289427078530e+00 ,  3.17649679858173e+00 ,  7.51239344856362e-01 ,  2.76373568392669e+00 ,  3.08730313019588e+00 , -7.10019126451150e-02 ,  3.12422847030328e+00 ,  2.64958183407039e+00 , -1.54202204986400e+00 ,  1.55914460320919e+00 ,  2.22599934083307e+00 ,  4.26649084027177e-01 ,  4.16743308932159e-01 ,  2.61477352488619e+00 ,  4.48816090909186e-01 ,  2.05003107676073e+00 ,  1.12940712488927e+00 ,  1.04663693244921e+00 ,  1.24894400529371e+00 ,  1.46331588126714e-01 ,  1.67321437585106e+00 ,  2.08704551806050e+00 , -1.09468199757487e+00 ,  2.03858009655284e+00 ,  5.73264714184023e-01 ,  6.15365384579517e-01 ,  2.94821926898319e+00 , -5.93328385633697e-01 ,  3.57327970254261e-01 ,  3.19192420209928e+00 ,  1.28416995622961e+00 ,  1.40561528233074e+00 ,  3.76435757187678e+00 ,  8.88270428927635e-01 ,  1.97941625973830e+00 ,  5.03905886865087e+00 ,  2.07502998560500e+00 ,  2.76615104928888e+00 ,  5.72509643838354e+00 , -3.58177784198763e-01 ,  2.89751111606089e+00 ,  4.94332433013816e+00 , -1.11382022082063e+00 ,  3.07121284869205e+00 ,  5.88831831146269e+00 , -5.38829128220319e-01 ,  3.50174574950091e+00 ,  3.76224175178235e+00 , -1.45684745557273e+00 ,  4.47760467576840e+00 ,  3.41911641598249e+00 , -7.53250040458547e-01 ,  5.44646798686886e+00 ,  2.48270190089129e+00 , -2.74893665391071e+00 ,  3.94207859486397e+00 ,  2.76162166560497e+00 , -3.80091302698539e+00 ,  4.57787946059417e+00 ,  2.81436850382274e+00 , -2.70038555597256e+00 ,  2.63639531401040e+00 ,  2.35517091626826e+00 , -3.80929697983861e+00 ,  1.82113500670611e+00 ,  2.00684106564218e+00 , -3.35494631132017e+00 ,  8.82615575571747e-01 ,  7.96973196127046e-01 , -4.25321259065413e+00 ,  1.03355228978196e+00 ,  3.25066014987407e+00 , -5.45619586694312e+00 ,  7.42092563021892e-01 ,  3.34902231545439e+00 , -3.36930450870410e+00 ,  7.27670828195793e-01 ,  4.16587805610637e+00 , -3.66585660784361e+00 ,  7.62856477282835e-02 ,  5.48377527024691e+00 , -2.36418473395889e+00 , -3.03550327204897e-01 ,  6.13032039751401e+00 , -4.48692880047465e+00 ,  9.30938001369170e-01 ,  6.42485932408154e+00 , -5.35487679866182e+00 ,  5.62926127628068e-01 ,  7.19598206069251e+00 , -6.30488900247528e+00 ,  3.61696819331200e+00 ,  6.76155373246736e+00 , -7.01547229074162e+00 ,  4.30244594153046e+00 ,  7.51992640337819e+00 , -6.62216635512165e+00 ,  3.16639334613561e+00 ,  5.54743399186819e+00 , -4.10534222338303e+00 ,  2.25626617172271e+00 ,  6.40885804677088e+00 , -4.81148880739297e+00 ,  3.28745332275292e+00 ,  7.23886417846671e+00 , -4.00962749496155e+00 ,  4.58111241438880e+00 ,  7.27913592019503e+00 ).
+colvars:     ( 0 , 0 , 0 )
+colvars:   Calculating gradients of colvar "fitting".
+colvars:     Done calculating gradients of colvar "fitting".
+colvars:   Done calculating colvar "fitting".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value (  9.99688177857407e-01 ,  1.49982495919957e-02 ,  1.34307033891384e-02 , -1.47721280723773e-02 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "main"'s properties.
+colvars:   Colvar "main" has value (  6.88240209667101e+00 , -5.95966874017173e-01 , -5.13681889155025e-01 ,  6.04164240956982e+00 , -2.42305792435086e-01 ,  3.18862568363511e+00 ,  5.13805632010478e+00 ,  3.54194728508216e+00 ,  2.87163746938009e+00 ,  2.76373568392669e+00 ,  3.08730313019588e+00 , -7.10019126451150e-02 ,  1.24894400529371e+00 ,  1.46331588126714e-01 ,  1.67321437585106e+00 ,  8.88270428927635e-01 ,  1.97941625973830e+00 ,  5.03905886865087e+00 , -1.45684745557273e+00 ,  4.47760467576840e+00 ,  3.41911641598249e+00 , -3.80929697983861e+00 ,  1.82113500670611e+00 ,  2.00684106564218e+00 , -3.66585660784361e+00 ,  7.62856477282835e-02 ,  5.48377527024691e+00 , -4.81148880739297e+00 ,  3.28745332275292e+00 ,  7.23886417846671e+00 ).
+colvars:   Done calculating colvar "main"'s properties.
+colvars:   Calculating colvar "fitting"'s properties.
+colvars:   Colvar "fitting" has value (  8.28198546168908e+00 ,  4.12774609412895e-02 , -6.98594743896480e-01 ,  6.88240209667101e+00 , -5.95966874017173e-01 , -5.13681889155025e-01 ,  7.00719717014730e+00 , -2.07232827742037e+00 , -8.61869492626379e-01 ,  6.13077761393558e+00 , -3.47897429601852e-01 ,  8.15174808865575e-01 ,  4.94178103206282e+00 , -1.41253527166661e-01 ,  7.49009469726219e-01 ,  6.79382437697347e+00 , -3.10000081686072e-01 ,  1.97903925285769e+00 ,  6.04164240956982e+00 , -2.42305792435086e-01 ,  3.18862568363511e+00 ,  7.11975988131612e+00 , -3.42709679956176e-01 ,  4.37748604277585e+00 ,  5.26791860916905e+00 ,  1.05810474242556e+00 ,  3.35123239720047e+00 ,  4.13188399286401e+00 ,  1.00274686040698e+00 ,  3.76563020044346e+00 ,  5.82695699577678e+00 ,  2.24109684021019e+00 ,  2.96880145046603e+00 ,  5.13805632010478e+00 ,  3.54194728508216e+00 ,  2.87163746938009e+00 ,  6.29409120697750e+00 ,  4.45769477201394e+00 ,  2.27960199165651e+00 ,  3.85778446732623e+00 ,  3.63609628698156e+00 ,  2.01472890695302e+00 ,  2.82539343956937e+00 ,  4.16546671822863e+00 ,  2.42450059596644e+00 ,  3.90289427078530e+00 ,  3.17649679858173e+00 ,  7.51239344856362e-01 ,  2.76373568392669e+00 ,  3.08730313019588e+00 , -7.10019126451150e-02 ,  3.12422847030328e+00 ,  2.64958183407039e+00 , -1.54202204986400e+00 ,  1.55914460320919e+00 ,  2.22599934083307e+00 ,  4.26649084027177e-01 ,  4.16743308932159e-01 ,  2.61477352488619e+00 ,  4.48816090909186e-01 ,  2.05003107676073e+00 ,  1.12940712488927e+00 ,  1.04663693244921e+00 ,  1.24894400529371e+00 ,  1.46331588126714e-01 ,  1.67321437585106e+00 ,  2.08704551806050e+00 , -1.09468199757487e+00 ,  2.03858009655284e+00 ,  5.73264714184023e-01 ,  6.15365384579517e-01 ,  2.94821926898319e+00 , -5.93328385633697e-01 ,  3.57327970254261e-01 ,  3.19192420209928e+00 ,  1.28416995622961e+00 ,  1.40561528233074e+00 ,  3.76435757187678e+00 ,  8.88270428927635e-01 ,  1.97941625973830e+00 ,  5.03905886865087e+00 ,  2.07502998560500e+00 ,  2.76615104928888e+00 ,  5.72509643838354e+00 , -3.58177784198763e-01 ,  2.89751111606089e+00 ,  4.94332433013816e+00 , -1.11382022082063e+00 ,  3.07121284869205e+00 ,  5.88831831146269e+00 , -5.38829128220319e-01 ,  3.50174574950091e+00 ,  3.76224175178235e+00 , -1.45684745557273e+00 ,  4.47760467576840e+00 ,  3.41911641598249e+00 , -7.53250040458547e-01 ,  5.44646798686886e+00 ,  2.48270190089129e+00 , -2.74893665391071e+00 ,  3.94207859486397e+00 ,  2.76162166560497e+00 , -3.80091302698539e+00 ,  4.57787946059417e+00 ,  2.81436850382274e+00 , -2.70038555597256e+00 ,  2.63639531401040e+00 ,  2.35517091626826e+00 , -3.80929697983861e+00 ,  1.82113500670611e+00 ,  2.00684106564218e+00 , -3.35494631132017e+00 ,  8.82615575571747e-01 ,  7.96973196127046e-01 , -4.25321259065413e+00 ,  1.03355228978196e+00 ,  3.25066014987407e+00 , -5.45619586694312e+00 ,  7.42092563021892e-01 ,  3.34902231545439e+00 , -3.36930450870410e+00 ,  7.27670828195793e-01 ,  4.16587805610637e+00 , -3.66585660784361e+00 ,  7.62856477282835e-02 ,  5.48377527024691e+00 , -2.36418473395889e+00 , -3.03550327204897e-01 ,  6.13032039751401e+00 , -4.48692880047465e+00 ,  9.30938001369170e-01 ,  6.42485932408154e+00 , -5.35487679866182e+00 ,  5.62926127628068e-01 ,  7.19598206069251e+00 , -6.30488900247528e+00 ,  3.61696819331200e+00 ,  6.76155373246736e+00 , -7.01547229074162e+00 ,  4.30244594153046e+00 ,  7.51992640337819e+00 , -6.62216635512165e+00 ,  3.16639334613561e+00 ,  5.54743399186819e+00 , -4.10534222338303e+00 ,  2.25626617172271e+00 ,  6.40885804677088e+00 , -4.81148880739297e+00 ,  3.28745332275292e+00 ,  7.23886417846671e+00 , -4.00962749496155e+00 ,  4.58111241438880e+00 ,  7.27913592019503e+00 ).
+colvars:   Done calculating colvar "fitting"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( -0.221261 , 17.1781 , 17.2283 , 18.1312 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( -0.221261 , 17.1781 , 17.2283 , 18.1312 ) to colvar "one".
+colvars: Adding total bias energy: 11.5086
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "main".
+colvars:   Done updating colvar "main".
+colvars:   Updating colvar "fitting".
+colvars:   Done updating colvar "fitting".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( -0.221261 , 17.1781 , 17.2283 , 18.1312 )
+colvars:   Applying force on main group :
+colvars:   ( -0.0889966 , 0.385544 , -0.484377 )
+colvars:   ( 0.0161089 , 0.0403116 , -0.309138 )
+colvars:   ( -0.0469251 , 0.106636 , 0.0929461 )
+colvars:   ( -0.116712 , 0.310432 , 0.0682395 )
+colvars:   ( -0.0206486 , 0.119083 , -0.21918 )
+colvars:   ( 0.0840272 , -0.225596 , -0.0415636 )
+colvars:   ( 0.00641675 , -0.105429 , 0.314721 )
+colvars:   ( -0.0498658 , 0.0809809 , 0.215323 )
+colvars:   ( 0.0810874 , -0.236392 , 0.0272497 )
+colvars:   ( 0.135508 , -0.475571 , 0.335779 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.0242651 , -0.0994226 , 0.0964113 )
+colvars:   ( 0.0197397 , -0.0820481 , 0.0833257 )
+colvars:   ( 0.0264067 , -0.0974935 , 0.0600493 )
+colvars:   ( 0.0122094 , -0.0558056 , 0.0727396 )
+colvars:   ( 0.0123728 , -0.0536574 , 0.0615761 )
+colvars:   ( 0.00539703 , -0.0350715 , 0.0757649 )
+colvars:   ( -0.00267591 , -0.00812928 , 0.0694092 )
+colvars:   ( -0.00876013 , 0.00959882 , 0.0754225 )
+colvars:   ( -0.00215672 , -0.00283169 , 0.0403462 )
+colvars:   ( -0.00583294 , 0.00978005 , 0.0360145 )
+colvars:   ( 0.00270685 , -0.0132032 , 0.0196097 )
+colvars:   ( 0.00413183 , -0.0109113 , -0.0088124 )
+colvars:   ( 0.00915834 , -0.0224686 , -0.0267291 )
+colvars:   ( 0.00877258 , -0.0240689 , -0.0149272 )
+colvars:   ( 0.00669691 , -0.0138319 , -0.0304358 )
+colvars:   ( 0.0150578 , -0.0469561 , -0.00196613 )
+colvars:   ( 0.0197397 , -0.0610577 , -0.00466808 )
+colvars:   ( 0.0276255 , -0.0888285 , 0.00763289 )
+colvars:   ( 0.0142672 , -0.0470827 , 0.00900259 )
+colvars:   ( 0.0142391 , -0.0442389 , -0.00254786 )
+colvars:   ( 0.00923372 , -0.0371431 , 0.0337926 )
+colvars:   ( 0.00303683 , -0.0211018 , 0.0483646 )
+colvars:   ( -0.00100672 , -0.0151237 , 0.0766918 )
+colvars:   ( -0.00385334 , 0.00426865 , 0.0329818 )
+colvars:   ( -0.00592025 , 0.0113801 , 0.0304597 )
+colvars:   ( -0.00734539 , 0.0180249 , 0.0214205 )
+colvars:   ( -0.0132983 , 0.0409523 , 0.00390429 )
+colvars:   ( -0.0162701 , 0.0521774 , -0.00391572 )
+colvars:   ( -0.00971228 , 0.0358069 , -0.0218729 )
+colvars:   ( -0.0137353 , 0.0501034 , -0.0286878 )
+colvars:   ( -0.00191392 , 0.0147401 , -0.0365219 )
+colvars:   ( 0.00247783 , 0.00660416 , -0.0604005 )
+colvars:   ( 0.0107421 , -0.016332 , -0.0733646 )
+colvars:   ( 0.00447503 , -0.0010999 , -0.0544737 )
+colvars:   ( 0.00348196 , 0.00571349 , -0.0699245 )
+colvars:   ( 0.00717918 , -0.0151057 , -0.0314635 )
+colvars:   ( 0.00862636 , -0.0218573 , -0.0222678 )
+colvars:   ( 0.0130701 , -0.0416083 , 0.00185834 )
+colvars:   ( 0.000521954 , 0.00168178 , -0.0139416 )
+colvars:   ( 0.000457039 , 0.00328621 , -0.0198105 )
+colvars:   ( -0.00654689 , 0.0206586 , -0.000162922 )
+colvars:   ( -0.0147657 , 0.0446592 , 0.00773883 )
+colvars:   ( -0.0206667 , 0.0582206 , 0.0287996 )
+colvars:   ( -0.0189647 , 0.0635765 , -0.0161247 )
+colvars:   ( -0.0226746 , 0.075596 , -0.0175281 )
+colvars:   ( -0.0167023 , 0.0724741 , -0.0832944 )
+colvars:   ( -0.0197577 , 0.0866235 , -0.102268 )
+colvars:   ( -0.00843282 , 0.0464496 , -0.0833808 )
+colvars:   ( -0.0185646 , 0.0669202 , -0.035423 )
+colvars:   ( -0.0222471 , 0.0841636 , -0.059089 )
+colvars:   ( -0.0242843 , 0.0930188 , -0.0693136 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 32.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: colvarmodule::end_of_step(), step = 32.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "main".
+colvars:   End of step for colvar "fitting".
+colvars: ----------------------------------------------------------------------
+colvars: Step 32, atoms_new_colvar_forces = { ( -6.92568715614584e-02 ,  3.03495735434584e-01 , -4.01051034554086e-01 ), (  1.34329507330978e-02 ,  3.21823421820298e-02 , -2.39728800701794e-01 ), ( -4.27932942514773e-02 ,  9.57250229757168e-02 ,  8.41336611203875e-02 ), ( -9.69721359131866e-02 ,  2.49374374044742e-01 ,  6.35713681489005e-02 ), ( -1.76117481642180e-02 ,  9.79815145584645e-02 , -1.70815129298603e-01 ), (  7.07288562482510e-02 , -1.84643583954109e-01 , -3.76592985999826e-02 ), (  8.89458290762093e-03 , -9.88246374575186e-02 ,  2.54320588792076e-01 ), ( -4.12394038835747e-02 ,  5.91236247152376e-02 ,  1.93055401124770e-01 ), (  6.63217004345558e-02 , -1.91733043548502e-01 ,  3.49885686528138e-02 ), (  1.13260661861210e-01 , -3.91407351480788e-01 ,  2.76689535486304e-01 ), (  2.42651317273264e-02 , -9.94225742000947e-02 ,  9.64113282701169e-02 ), (  2.64066904536132e-02 , -9.74935399270448e-02 ,  6.00492513226762e-02 ), (  1.22093769543052e-02 , -5.58056399140130e-02 ,  7.27395848120445e-02 ), (  1.23728157982682e-02 , -5.36574167094586e-02 ,  6.15761281158678e-02 ), (  5.39702675372180e-03 , -3.50714933498933e-02 ,  7.57648994879826e-02 ), ( -8.76013321362389e-03 ,  9.59882429321861e-03 ,  7.54225173037756e-02 ), ( -2.15671749599581e-03 , -2.83168923198219e-03 ,  4.03462312173627e-02 ), ( -5.83293595863409e-03 ,  9.78005162701337e-03 ,  3.60144735560437e-02 ), (  2.70685449391101e-03 , -1.32031518159557e-02 ,  1.96096956238938e-02 ), (  9.15834484476424e-03 , -2.24685704740751e-02 , -2.67290524869441e-02 ), (  8.77257569498755e-03 , -2.40688502387905e-02 , -1.49271558255535e-02 ), (  6.69690925220351e-03 , -1.38319295185637e-02 , -3.04358373033775e-02 ), (  1.50577581290483e-02 , -4.69561111251409e-02 , -1.96613008527343e-03 ), (  2.76254746082904e-02 , -8.88285207379886e-02 ,  7.63288568266022e-03 ), (  1.42671870557170e-02 , -4.70826991952575e-02 ,  9.00259338710698e-03 ), (  1.42390841263955e-02 , -4.42388910447388e-02 , -2.54785637659202e-03 ), (  9.23371743643695e-03 , -3.71430769112850e-02 ,  3.37926316895199e-02 ), ( -1.00671645139511e-03 , -1.51237006633047e-02 ,  7.66917667387033e-02 ), ( -3.85333757609560e-03 ,  4.26864830346807e-03 ,  3.29817680526447e-02 ), ( -5.92025145185636e-03 ,  1.13801197645519e-02 ,  3.04596874187430e-02 ), ( -7.34538833041085e-03 ,  1.80249123828996e-02 ,  2.14204667214301e-02 ), ( -1.62700547283456e-02 ,  5.21773794390723e-02 , -3.91571878647396e-03 ), ( -9.71227876735541e-03 ,  3.58069340024963e-02 , -2.18728681348969e-02 ), ( -1.37353309403861e-02 ,  5.01033977158764e-02 , -2.86878254222996e-02 ), ( -1.91392124870543e-03 ,  1.47400910989978e-02 , -3.65219256023003e-02 ), (  1.07420773702121e-02 , -1.63319578513661e-02 , -7.33645921720010e-02 ), (  4.47502720517408e-03 , -1.09989696158711e-03 , -5.44737391135987e-02 ), (  3.48196414612036e-03 ,  5.71349460324854e-03 , -6.99244915959538e-02 ), (  7.17917766055985e-03 , -1.51057032137927e-02 , -3.14635424487425e-02 ), (  1.30701470184094e-02 , -4.16083430400286e-02 ,  1.85834248014845e-03 ), (  5.21954160713208e-04 ,  1.68178454324210e-03 , -1.39416476691109e-02 ), (  4.57038802683104e-04 ,  3.28621433002093e-03 , -1.98104713257074e-02 ), ( -6.54689474568868e-03 ,  2.06586185232721e-02 , -1.62922115952693e-04 ), ( -2.06666564338070e-02 ,  5.82206186454471e-02 ,  2.87996216213028e-02 ), ( -1.89646538418560e-02 ,  6.35765442851976e-02 , -1.61247498604394e-02 ), ( -2.26746116772884e-02 ,  7.55960018013675e-02 , -1.75281356896499e-02 ), ( -1.67022826530015e-02 ,  7.24740620594433e-02 , -8.32944414820944e-02 ), ( -1.97577450187155e-02 ,  8.66234931154465e-02 , -1.02268290532814e-01 ), ( -8.43281840311428e-03 ,  4.64495839359491e-02 , -8.33807577121063e-02 ), ( -1.85646447386543e-02 ,  6.69201891596660e-02 , -3.54230015720242e-02 ), ( -2.42842584287525e-02 ,  9.30187950246104e-02 , -6.93135803589044e-02 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 32, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 32, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: getnumatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: Executing script function "cv_getnumatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: getnumactiveatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: Executing script function "cv_getnumactiveatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: getnumactiveatomgroups
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: Executing script function "cv_getnumactiveatomgroups"
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 33
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 33, atoms_ids[size = 51] = { 3, 13, 23, 33, 43, 53, 63, 73, 83, 98, 0, 5, 9, 10, 11, 15, 19, 20, 21, 25, 29, 30, 31, 35, 39, 40, 41, 45, 49, 50, 51, 55, 59, 60, 61, 65, 69, 70, 71, 75, 79, 80, 81, 85, 89, 90, 91, 92, 93, 96, 100 }
+colvars: Step 33, atoms_refcount[size = 51] = { 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2 }
+colvars: Step 33, atoms_masses[size = 51] = { 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011 }
+colvars: Step 33, atoms_charges[size = 51] = { -0.1, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, -0.62, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, -0.27 }
+colvars: Step 33, atoms_positions[size = 51] = { (  6.88203601862936e+00 , -6.00875966473512e-01 , -5.10830478120440e-01 ), (  6.03551503192261e+00 , -2.45608396916201e-01 ,  3.20014388631359e+00 ), (  5.13179764773230e+00 ,  3.53623385031784e+00 ,  2.86575204503726e+00 ), (  2.76379781124030e+00 ,  3.09818698844805e+00 , -7.08830949729123e-02 ), (  1.26170196473021e+00 ,  1.52303932016939e-01 ,  1.66901068628576e+00 ), (  8.95909602987325e-01 ,  1.98020599204513e+00 ,  5.04245560045186e+00 ), ( -1.45289837031122e+00 ,  4.47598586490931e+00 ,  3.41953908668656e+00 ), ( -3.81293200553924e+00 ,  1.81624569183856e+00 ,  2.00490808757975e+00 ), ( -3.66484332642688e+00 ,  7.34445121413673e-02 ,  5.48046255017266e+00 ), ( -4.80937207857509e+00 ,  3.28709350636302e+00 ,  7.23093439006144e+00 ), (  8.27559967802095e+00 ,  4.05062115642717e-02 , -6.93657807517061e-01 ), (  7.00691465518315e+00 , -2.07568372459065e+00 , -8.53955790655777e-01 ), (  6.12145389412972e+00 , -3.40152875865253e-01 ,  8.17780620296603e-01 ), (  4.94056933245282e+00 , -1.41628253816357e-01 ,  7.51126829468872e-01 ), (  6.79048863282767e+00 , -3.14306578502145e-01 ,  1.97972725021113e+00 ), (  7.12079847503097e+00 , -3.44441959310997e-01 ,  4.38176605244796e+00 ), (  5.26110989918230e+00 ,  1.05682306741921e+00 ,  3.34931330799913e+00 ), (  4.13095523869723e+00 ,  1.00222934027721e+00 ,  3.77394771785995e+00 ), (  5.82722512778535e+00 ,  2.24047783014073e+00 ,  2.96685775134309e+00 ), (  6.28871294395244e+00 ,  4.45075965841945e+00 ,  2.27872525679712e+00 ), (  3.85776936859013e+00 ,  3.63222993396293e+00 ,  2.01086803620859e+00 ), (  2.83110239908888e+00 ,  4.16375484623553e+00 ,  2.42020501248875e+00 ), (  3.90031655212963e+00 ,  3.16885340824077e+00 ,  7.57039802411183e-01 ), (  3.12868413741721e+00 ,  2.65061358973656e+00 , -1.53948505302019e+00 ), (  1.56906804391941e+00 ,  2.23768587142785e+00 ,  4.29484578276600e-01 ), (  4.20500058293997e-01 ,  2.61404828855065e+00 ,  4.43011464119370e-01 ), (  2.04280538083483e+00 ,  1.12295491710747e+00 ,  1.04707866929854e+00 ), (  2.08945104278475e+00 , -1.09503790833904e+00 ,  2.03748645818651e+00 ), (  5.72398418120016e-01 ,  6.15859432573413e-01 ,  2.94374414878075e+00 ), ( -5.96762730941521e-01 ,  3.57755680706967e-01 ,  3.19669380078064e+00 ), (  1.28433641094083e+00 ,  1.41288708977068e+00 ,  3.76994803054610e+00 ), (  2.06569140566051e+00 ,  2.76946146512658e+00 ,  5.72496430900109e+00 ), ( -3.58371963851417e-01 ,  2.89571022722893e+00 ,  4.93716600658157e+00 ), ( -1.11430886951430e+00 ,  3.07171402181744e+00 ,  5.89126136669208e+00 ), ( -5.35408684950862e-01 ,  3.49754392121953e+00 ,  3.75318899036169e+00 ), ( -7.59767399943053e-01 ,  5.45187321071623e+00 ,  2.48446362740501e+00 ), ( -2.75044654362178e+00 ,  3.93867804128079e+00 ,  2.74943371733009e+00 ), ( -3.79910865965421e+00 ,  4.58381639155032e+00 ,  2.81383029974761e+00 ), ( -2.70428161308211e+00 ,  2.63944584901112e+00 ,  2.35434915084550e+00 ), ( -3.35259279459821e+00 ,  8.86544438418596e-01 ,  7.90248627130323e-01 ), ( -4.25635131497264e+00 ,  1.02972760449235e+00 ,  3.25177612729857e+00 ), ( -5.44785168837973e+00 ,  7.36753116755700e-01 ,  3.35187924958020e+00 ), ( -3.36763768157317e+00 ,  7.25519944052726e-01 ,  4.16550487345539e+00 ), ( -2.35760224718148e+00 , -2.97089451023085e-01 ,  6.12941517052038e+00 ), ( -4.48903223337168e+00 ,  9.37821749229521e-01 ,  6.42523994647828e+00 ), ( -5.35378412302326e+00 ,  5.56844942923711e-01 ,  7.19187592084459e+00 ), ( -6.30180374348640e+00 ,  3.61271857275161e+00 ,  6.76542757327724e+00 ), ( -7.02238757559323e+00 ,  4.30310884060215e+00 ,  7.52167470065025e+00 ), ( -6.61603045936865e+00 ,  3.16825299393760e+00 ,  5.55235673570188e+00 ), ( -4.10710014107789e+00 ,  2.25563737604943e+00 ,  6.41329347116789e+00 ), ( -4.00672772214132e+00 ,  4.59165352398524e+00 ,  7.28088548212391e+00 ) }
+colvars: Step 33, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 33, atom_groups_ids[size = 0] = 
+colvars: Step 33, atom_groups_refcount[size = 0] = 
+colvars: Step 33, atom_groups_masses[size = 0] = 
+colvars: Step 33, atom_groups_charges[size = 0] = 
+colvars: Step 33, atom_groups_coms[size = 0] = 
+colvars: Step 33, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 33, volmaps_ids[size = 0] = 
+colvars: Step 33, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 33
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   [2/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = fitting, cvc = 0
+colvars:   Calculating colvar "fitting", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar components.
+colvars:   [1/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = main, cvc = 0
+colvars:   Calculating colvar "main", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:     Colvar component no. 1 within colvar "one" has value (  9.99690134322554e-01 ,  1.50484589019195e-02 ,  1.32873355861170e-02 , -1.47182178219408e-02 ).
+colvars:     Colvar component no. 1 within colvar "main" has value (  6.88203601862936e+00 , -6.00875966473512e-01 , -5.10830478120440e-01 ,  6.03551503192261e+00 , -2.45608396916201e-01 ,  3.20014388631359e+00 ,  5.13179764773230e+00 ,  3.53623385031784e+00 ,  2.86575204503726e+00 ,  2.76379781124030e+00 ,  3.09818698844805e+00 , -7.08830949729123e-02 ,  1.26170196473021e+00 ,  1.52303932016939e-01 ,  1.66901068628576e+00 ,  8.95909602987325e-01 ,  1.98020599204513e+00 ,  5.04245560045186e+00 , -1.45289837031122e+00 ,  4.47598586490931e+00 ,  3.41953908668656e+00 , -3.81293200553924e+00 ,  1.81624569183856e+00 ,  2.00490808757975e+00 , -3.66484332642688e+00 ,  7.34445121413673e-02 ,  5.48046255017266e+00 , -4.80937207857509e+00 ,  3.28709350636302e+00 ,  7.23093439006144e+00 ).
+colvars:   Calculating gradients of colvar "main".
+colvars:   Calculating gradients of colvar "one".
+colvars:     Done calculating gradients of colvar "main".
+colvars:   Done calculating colvar "main".
+colvars:     Calculating fit gradients.
+colvars:     Colvar component no. 1 within colvar "fitting" has value (  8.27559967802095e+00 ,  4.05062115642717e-02 , -6.93657807517061e-01 ,  6.88203601862936e+00 , -6.00875966473512e-01 , -5.10830478120440e-01 ,  7.00691465518315e+00 , -2.07568372459065e+00 , -8.53955790655777e-01 ,  6.12145389412972e+00 , -3.40152875865253e-01 ,  8.17780620296603e-01 ,  4.94056933245282e+00 , -1.41628253816357e-01 ,  7.51126829468872e-01 ,  6.79048863282767e+00 , -3.14306578502145e-01 ,  1.97972725021113e+00 ,  6.03551503192261e+00 , -2.45608396916201e-01 ,  3.20014388631359e+00 ,  7.12079847503097e+00 , -3.44441959310997e-01 ,  4.38176605244796e+00 ,  5.26110989918230e+00 ,  1.05682306741921e+00 ,  3.34931330799913e+00 ,  4.13095523869723e+00 ,  1.00222934027721e+00 ,  3.77394771785995e+00 ,  5.82722512778535e+00 ,  2.24047783014073e+00 ,  2.96685775134309e+00 ,  5.13179764773230e+00 ,  3.53623385031784e+00 ,  2.86575204503726e+00 ,  6.28871294395244e+00 ,  4.45075965841945e+00 ,  2.27872525679712e+00 ,  3.85776936859013e+00 ,  3.63222993396293e+00 ,  2.01086803620859e+00 ,  2.83110239908888e+00 ,  4.16375484623553e+00 ,  2.42020501248875e+00 ,  3.90031655212963e+00 ,  3.16885340824077e+00 ,  7.57039802411183e-01 ,  2.76379781124030e+00 ,  3.09818698844805e+00 , -7.08830949729123e-02 ,  3.12868413741721e+00 ,  2.65061358973656e+00 , -1.53948505302019e+00 ,  1.56906804391941e+00 ,  2.23768587142785e+00 ,  4.29484578276600e-01 ,  4.20500058293997e-01 ,  2.61404828855065e+00 ,  4.43011464119370e-01 ,  2.04280538083483e+00 ,  1.12295491710747e+00 ,  1.04707866929854e+00 ,  1.26170196473021e+00 ,  1.52303932016939e-01 ,  1.66901068628576e+00 ,  2.08945104278475e+00 , -1.09503790833904e+00 ,  2.03748645818651e+00 ,  5.72398418120016e-01 ,  6.15859432573413e-01 ,  2.94374414878075e+00 , -5.96762730941521e-01 ,  3.57755680706967e-01 ,  3.19669380078064e+00 ,  1.28433641094083e+00 ,  1.41288708977068e+00 ,  3.76994803054610e+00 ,  8.95909602987325e-01 ,  1.98020599204513e+00 ,  5.04245560045186e+00 ,  2.06569140566051e+00 ,  2.76946146512658e+00 ,  5.72496430900109e+00 , -3.58371963851417e-01 ,  2.89571022722893e+00 ,  4.93716600658157e+00 , -1.11430886951430e+00 ,  3.07171402181744e+00 ,  5.89126136669208e+00 , -5.35408684950862e-01 ,  3.49754392121953e+00 ,  3.75318899036169e+00 , -1.45289837031122e+00 ,  4.47598586490931e+00 ,  3.41953908668656e+00 , -7.59767399943053e-01 ,  5.45187321071623e+00 ,  2.48446362740501e+00 , -2.75044654362178e+00 ,  3.93867804128079e+00 ,  2.74943371733009e+00 , -3.79910865965421e+00 ,  4.58381639155032e+00 ,  2.81383029974761e+00 , -2.70428161308211e+00 ,  2.63944584901112e+00 ,  2.35434915084550e+00 , -3.81293200553924e+00 ,  1.81624569183856e+00 ,  2.00490808757975e+00 , -3.35259279459821e+00 ,  8.86544438418596e-01 ,  7.90248627130323e-01 , -4.25635131497264e+00 ,  1.02972760449235e+00 ,  3.25177612729857e+00 , -5.44785168837973e+00 ,  7.36753116755700e-01 ,  3.35187924958020e+00 , -3.36763768157317e+00 ,  7.25519944052726e-01 ,  4.16550487345539e+00 , -3.66484332642688e+00 ,  7.34445121413673e-02 ,  5.48046255017266e+00 , -2.35760224718148e+00 , -2.97089451023085e-01 ,  6.12941517052038e+00 , -4.48903223337168e+00 ,  9.37821749229521e-01 ,  6.42523994647828e+00 , -5.35378412302326e+00 ,  5.56844942923711e-01 ,  7.19187592084459e+00 , -6.30180374348640e+00 ,  3.61271857275161e+00 ,  6.76542757327724e+00 , -7.02238757559323e+00 ,  4.30310884060215e+00 ,  7.52167470065025e+00 , -6.61603045936865e+00 ,  3.16825299393760e+00 ,  5.55235673570188e+00 , -4.10710014107789e+00 ,  2.25563737604943e+00 ,  6.41329347116789e+00 , -4.80937207857509e+00 ,  3.28709350636302e+00 ,  7.23093439006144e+00 , -4.00672772214132e+00 ,  4.59165352398524e+00 ,  7.28088548212391e+00 ).
+colvars:   Calculating gradients of colvar "fitting".
+colvars:     Done calculating gradients of colvar "fitting".
+colvars:     ( 0 , 0 , 0 )
+colvars:   Done calculating colvar "fitting".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value (  9.99690134322554e-01 ,  1.50484589019195e-02 ,  1.32873355861170e-02 , -1.47182178219408e-02 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "main"'s properties.
+colvars:   Colvar "main" has value (  6.88203601862936e+00 , -6.00875966473512e-01 , -5.10830478120440e-01 ,  6.03551503192261e+00 , -2.45608396916201e-01 ,  3.20014388631359e+00 ,  5.13179764773230e+00 ,  3.53623385031784e+00 ,  2.86575204503726e+00 ,  2.76379781124030e+00 ,  3.09818698844805e+00 , -7.08830949729123e-02 ,  1.26170196473021e+00 ,  1.52303932016939e-01 ,  1.66901068628576e+00 ,  8.95909602987325e-01 ,  1.98020599204513e+00 ,  5.04245560045186e+00 , -1.45289837031122e+00 ,  4.47598586490931e+00 ,  3.41953908668656e+00 , -3.81293200553924e+00 ,  1.81624569183856e+00 ,  2.00490808757975e+00 , -3.66484332642688e+00 ,  7.34445121413673e-02 ,  5.48046255017266e+00 , -4.80937207857509e+00 ,  3.28709350636302e+00 ,  7.23093439006144e+00 ).
+colvars:   Done calculating colvar "main"'s properties.
+colvars:   Calculating colvar "fitting"'s properties.
+colvars:   Colvar "fitting" has value (  8.27559967802095e+00 ,  4.05062115642717e-02 , -6.93657807517061e-01 ,  6.88203601862936e+00 , -6.00875966473512e-01 , -5.10830478120440e-01 ,  7.00691465518315e+00 , -2.07568372459065e+00 , -8.53955790655777e-01 ,  6.12145389412972e+00 , -3.40152875865253e-01 ,  8.17780620296603e-01 ,  4.94056933245282e+00 , -1.41628253816357e-01 ,  7.51126829468872e-01 ,  6.79048863282767e+00 , -3.14306578502145e-01 ,  1.97972725021113e+00 ,  6.03551503192261e+00 , -2.45608396916201e-01 ,  3.20014388631359e+00 ,  7.12079847503097e+00 , -3.44441959310997e-01 ,  4.38176605244796e+00 ,  5.26110989918230e+00 ,  1.05682306741921e+00 ,  3.34931330799913e+00 ,  4.13095523869723e+00 ,  1.00222934027721e+00 ,  3.77394771785995e+00 ,  5.82722512778535e+00 ,  2.24047783014073e+00 ,  2.96685775134309e+00 ,  5.13179764773230e+00 ,  3.53623385031784e+00 ,  2.86575204503726e+00 ,  6.28871294395244e+00 ,  4.45075965841945e+00 ,  2.27872525679712e+00 ,  3.85776936859013e+00 ,  3.63222993396293e+00 ,  2.01086803620859e+00 ,  2.83110239908888e+00 ,  4.16375484623553e+00 ,  2.42020501248875e+00 ,  3.90031655212963e+00 ,  3.16885340824077e+00 ,  7.57039802411183e-01 ,  2.76379781124030e+00 ,  3.09818698844805e+00 , -7.08830949729123e-02 ,  3.12868413741721e+00 ,  2.65061358973656e+00 , -1.53948505302019e+00 ,  1.56906804391941e+00 ,  2.23768587142785e+00 ,  4.29484578276600e-01 ,  4.20500058293997e-01 ,  2.61404828855065e+00 ,  4.43011464119370e-01 ,  2.04280538083483e+00 ,  1.12295491710747e+00 ,  1.04707866929854e+00 ,  1.26170196473021e+00 ,  1.52303932016939e-01 ,  1.66901068628576e+00 ,  2.08945104278475e+00 , -1.09503790833904e+00 ,  2.03748645818651e+00 ,  5.72398418120016e-01 ,  6.15859432573413e-01 ,  2.94374414878075e+00 , -5.96762730941521e-01 ,  3.57755680706967e-01 ,  3.19669380078064e+00 ,  1.28433641094083e+00 ,  1.41288708977068e+00 ,  3.76994803054610e+00 ,  8.95909602987325e-01 ,  1.98020599204513e+00 ,  5.04245560045186e+00 ,  2.06569140566051e+00 ,  2.76946146512658e+00 ,  5.72496430900109e+00 , -3.58371963851417e-01 ,  2.89571022722893e+00 ,  4.93716600658157e+00 , -1.11430886951430e+00 ,  3.07171402181744e+00 ,  5.89126136669208e+00 , -5.35408684950862e-01 ,  3.49754392121953e+00 ,  3.75318899036169e+00 , -1.45289837031122e+00 ,  4.47598586490931e+00 ,  3.41953908668656e+00 , -7.59767399943053e-01 ,  5.45187321071623e+00 ,  2.48446362740501e+00 , -2.75044654362178e+00 ,  3.93867804128079e+00 ,  2.74943371733009e+00 , -3.79910865965421e+00 ,  4.58381639155032e+00 ,  2.81383029974761e+00 , -2.70428161308211e+00 ,  2.63944584901112e+00 ,  2.35434915084550e+00 , -3.81293200553924e+00 ,  1.81624569183856e+00 ,  2.00490808757975e+00 , -3.35259279459821e+00 ,  8.86544438418596e-01 ,  7.90248627130323e-01 , -4.25635131497264e+00 ,  1.02972760449235e+00 ,  3.25177612729857e+00 , -5.44785168837973e+00 ,  7.36753116755700e-01 ,  3.35187924958020e+00 , -3.36763768157317e+00 ,  7.25519944052726e-01 ,  4.16550487345539e+00 , -3.66484332642688e+00 ,  7.34445121413673e-02 ,  5.48046255017266e+00 , -2.35760224718148e+00 , -2.97089451023085e-01 ,  6.12941517052038e+00 , -4.48903223337168e+00 ,  9.37821749229521e-01 ,  6.42523994647828e+00 , -5.35378412302326e+00 ,  5.56844942923711e-01 ,  7.19187592084459e+00 , -6.30180374348640e+00 ,  3.61271857275161e+00 ,  6.76542757327724e+00 , -7.02238757559323e+00 ,  4.30310884060215e+00 ,  7.52167470065025e+00 , -6.61603045936865e+00 ,  3.16825299393760e+00 ,  5.55235673570188e+00 , -4.10710014107789e+00 ,  2.25563737604943e+00 ,  6.41329347116789e+00 , -4.80937207857509e+00 ,  3.28709350636302e+00 ,  7.23093439006144e+00 , -4.00672772214132e+00 ,  4.59165352398524e+00 ,  7.28088548212391e+00 ).
+colvars:   Done calculating colvar "fitting"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( -0.220695 , 17.1766 , 17.233 , 18.1296 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( -0.220695 , 17.1766 , 17.233 , 18.1296 ) to colvar "one".
+colvars: Adding total bias energy: 11.5093
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "main".
+colvars:   Done updating colvar "main".
+colvars:   Updating colvar "fitting".
+colvars:   Done updating colvar "fitting".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( -0.220695 , 17.1766 , 17.233 , 18.1296 )
+colvars:   Applying force on main group :
+colvars:   ( -0.0888475 , 0.385537 , -0.48456 )
+colvars:   ( 0.0162487 , 0.0403215 , -0.309213 )
+colvars:   ( -0.0470076 , 0.106688 , 0.0928646 )
+colvars:   ( -0.116823 , 0.310454 , 0.0681315 )
+colvars:   ( -0.0205629 , 0.119057 , -0.219218 )
+colvars:   ( 0.0841019 , -0.225604 , -0.041494 )
+colvars:   ( 0.00628156 , -0.105405 , 0.314773 )
+colvars:   ( -0.0499869 , 0.0809667 , 0.215352 )
+colvars:   ( 0.0811396 , -0.236437 , 0.0273803 )
+colvars:   ( 0.135456 , -0.475578 , 0.335983 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.0242509 , -0.0993847 , 0.0964337 )
+colvars:   ( 0.0197286 , -0.0820264 , 0.0833563 )
+colvars:   ( 0.0264091 , -0.0974715 , 0.0600992 )
+colvars:   ( 0.0121966 , -0.055795 , 0.0727624 )
+colvars:   ( 0.0123628 , -0.0536429 , 0.0615942 )
+colvars:   ( 0.0053798 , -0.0350751 , 0.0757866 )
+colvars:   ( -0.00269649 , -0.00814458 , 0.0694225 )
+colvars:   ( -0.00878527 , 0.00956878 , 0.0754375 )
+colvars:   ( -0.00216709 , -0.00285067 , 0.0403658 )
+colvars:   ( -0.0058454 , 0.00976042 , 0.0360238 )
+colvars:   ( 0.00270796 , -0.0132241 , 0.0196464 )
+colvars:   ( 0.00414362 , -0.010935 , -0.00876792 )
+colvars:   ( 0.00918123 , -0.0224958 , -0.0266649 )
+colvars:   ( 0.00878787 , -0.0240793 , -0.0148868 )
+colvars:   ( 0.00671544 , -0.0138446 , -0.0303988 )
+colvars:   ( 0.0150721 , -0.0469522 , -0.00192624 )
+colvars:   ( 0.0197564 , -0.06104 , -0.00463271 )
+colvars:   ( 0.027643 , -0.0887968 , 0.00767298 )
+colvars:   ( 0.014274 , -0.047063 , 0.00901887 )
+colvars:   ( 0.0142487 , -0.0442158 , -0.00253631 )
+colvars:   ( 0.00922862 , -0.037126 , 0.0337975 )
+colvars:   ( 0.0030213 , -0.0210848 , 0.0483511 )
+colvars:   ( -0.00103435 , -0.015109 , 0.0766695 )
+colvars:   ( -0.00386819 , 0.00427337 , 0.0329641 )
+colvars:   ( -0.00593699 , 0.0113879 , 0.0304316 )
+colvars:   ( -0.00735703 , 0.0180155 , 0.0214113 )
+colvars:   ( -0.0133077 , 0.0409305 , 0.0038939 )
+colvars:   ( -0.0162768 , 0.052141 , -0.00391532 )
+colvars:   ( -0.00971105 , 0.0357887 , -0.0218776 )
+colvars:   ( -0.0137354 , 0.0500828 , -0.0287015 )
+colvars:   ( -0.00190199 , 0.014728 , -0.0365116 )
+colvars:   ( 0.00250028 , 0.00659697 , -0.0603838 )
+colvars:   ( 0.0107755 , -0.0163344 , -0.0733296 )
+colvars:   ( 0.00449479 , -0.00109404 , -0.0544687 )
+colvars:   ( 0.00350553 , 0.00571925 , -0.0699224 )
+colvars:   ( 0.00719204 , -0.0150884 , -0.0314657 )
+colvars:   ( 0.00863515 , -0.0218276 , -0.0222823 )
+colvars:   ( 0.0130732 , -0.0415664 , 0.00184082 )
+colvars:   ( 0.000521478 , 0.00170625 , -0.0139733 )
+colvars:   ( 0.00045714 , 0.00331608 , -0.0198497 )
+colvars:   ( -0.00655611 , 0.0206723 , -0.000201135 )
+colvars:   ( -0.0147839 , 0.0446663 , 0.00768494 )
+colvars:   ( -0.0206951 , 0.0582189 , 0.0287401 )
+colvars:   ( -0.0189773 , 0.0635729 , -0.016177 )
+colvars:   ( -0.0226904 , 0.0755926 , -0.0175919 )
+colvars:   ( -0.0166892 , 0.0724569 , -0.0833221 )
+colvars:   ( -0.0197403 , 0.0865993 , -0.102296 )
+colvars:   ( -0.00841468 , 0.0464462 , -0.0834022 )
+colvars:   ( -0.0185688 , 0.0669067 , -0.0354608 )
+colvars:   ( -0.0222453 , 0.0841395 , -0.0591237 )
+colvars:   ( -0.0242783 , 0.0929808 , -0.0693357 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 33.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: colvarmodule::end_of_step(), step = 33.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "main".
+colvars:   End of step for colvar "fitting".
+colvars: ----------------------------------------------------------------------
+colvars: Step 33, atoms_new_colvar_forces = { ( -6.91188567735980e-02 ,  3.03510290930652e-01 , -4.01204144218599e-01 ), (  1.35521762003069e-02 ,  3.21768778512665e-02 , -2.39790134003718e-01 ), ( -4.28639525555756e-02 ,  9.57534430612640e-02 ,  8.40967235066482e-02 ), ( -9.70663031948216e-02 ,  2.49414118682993e-01 ,  6.34987583733795e-02 ), ( -1.75415795560572e-02 ,  9.79722684267187e-02 , -1.70866696053046e-01 ), (  7.07942495838554e-02 , -1.84673272750277e-01 , -3.76001166998724e-02 ), (  8.78184374387509e-03 , -9.88077937155114e-02 ,  2.54389666713542e-01 ), ( -4.13517014975361e-02 ,  5.91390874827821e-02 ,  1.93069939999040e-01 ), (  6.63557173096009e-02 , -1.91771135913036e-01 ,  3.50652281889724e-02 ), (  1.13210481361609e-01 , -3.91438934081905e-01 ,  2.76859144441299e-01 ), (  2.42508944679388e-02 , -9.93846540337705e-02 ,  9.64336947828107e-02 ), (  2.64090719407573e-02 , -9.74714705706513e-02 ,  6.00992361309367e-02 ), (  1.21965933010758e-02 , -5.57949721748439e-02 ,  7.27624373994068e-02 ), (  1.23627885303054e-02 , -5.36429148072454e-02 ,  6.15941847800254e-02 ), (  5.37979546280222e-03 , -3.50750987052206e-02 ,  7.57866353155476e-02 ), ( -8.78526662946196e-03 ,  9.56877620746106e-03 ,  7.54375158033274e-02 ), ( -2.16709293495136e-03 , -2.85067072987602e-03 ,  4.03657995178171e-02 ), ( -5.84539818911867e-03 ,  9.76042249153604e-03 ,  3.60238306868930e-02 ), (  2.70796487908088e-03 , -1.32241296979077e-02 ,  1.96464215489824e-02 ), (  9.18123224966560e-03 , -2.24957783523680e-02 , -2.66648685481025e-02 ), (  8.78786656590287e-03 , -2.40792626679961e-02 , -1.48867932591327e-02 ), (  6.71543577080716e-03 , -1.38446172953135e-02 , -3.03987599525088e-02 ), (  1.50720661069986e-02 , -4.69521524401563e-02 , -1.92623704629729e-03 ), (  2.76430209908363e-02 , -8.87967682589700e-02 ,  7.67298256261931e-03 ), (  1.42739897167352e-02 , -4.70630029142169e-02 ,  9.01887453976427e-03 ), (  1.42486787822643e-02 , -4.42158363168288e-02 , -2.53630561326753e-03 ), (  9.22861705229513e-03 , -3.71259922873569e-02 ,  3.37975218579997e-02 ), ( -1.03434697133723e-03 , -1.51090259593528e-02 ,  7.66694860475731e-02 ), ( -3.86818586249688e-03 ,  4.27337270826743e-03 ,  3.29640520152657e-02 ), ( -5.93698751092329e-03 ,  1.13879312616528e-02 ,  3.04315529874886e-02 ), ( -7.35703194127185e-03 ,  1.80154944915386e-02 ,  2.14113196413313e-02 ), ( -1.62767618705796e-02 ,  5.21409602254909e-02 , -3.91531965756660e-03 ), ( -9.71104920550146e-03 ,  3.57887071932448e-02 , -2.18775513745860e-02 ), ( -1.37353980805760e-02 ,  5.00828269242236e-02 , -2.87014844466075e-02 ), ( -1.90198879974780e-03 ,  1.47280365461961e-02 , -3.65116461378043e-02 ), (  1.07754626664859e-02 , -1.63343561723597e-02 , -7.33296483410146e-02 ), (  4.49479215925102e-03 , -1.09404148493305e-03 , -5.44686669481053e-02 ), (  3.50552735386580e-03 ,  5.71924557998363e-03 , -6.99223907581775e-02 ), (  7.19204308392410e-03 , -1.50883876037312e-02 , -3.14656795197781e-02 ), (  1.30732051974002e-02 , -4.15663983506900e-02 ,  1.84081814203583e-03 ), (  5.21478005410681e-04 ,  1.70625332202462e-03 , -1.39733493818603e-02 ), (  4.57140419366889e-04 ,  3.31607765582658e-03 , -1.98497263687156e-02 ), ( -6.55610910963488e-03 ,  2.06722915485129e-02 , -2.01135264238113e-04 ), ( -2.06950886573350e-02 ,  5.82188855341264e-02 ,  2.87400696279859e-02 ), ( -1.89772593961475e-02 ,  6.35728929566775e-02 , -1.61769549127556e-02 ), ( -2.26904308970780e-02 ,  7.55926189084029e-02 , -1.75918705795381e-02 ), ( -1.66892107294848e-02 ,  7.24568921030756e-02 , -8.33220787125386e-02 ), ( -1.97402932869575e-02 ,  8.65992546836357e-02 , -1.02295692485758e-01 ), ( -8.41467779143527e-03 ,  4.64461590623506e-02 , -8.34021574859848e-02 ), ( -1.85688269232122e-02 ,  6.69066565879083e-02 , -3.54607731899793e-02 ), ( -2.42783345375781e-02 ,  9.29808248567058e-02 , -6.93357136511408e-02 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 33, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 33, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: getnumatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: Executing script function "cv_getnumatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: getnumactiveatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: Executing script function "cv_getnumactiveatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: getnumactiveatomgroups
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: Executing script function "cv_getnumactiveatomgroups"
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 34
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 34, atoms_ids[size = 51] = { 3, 13, 23, 33, 43, 53, 63, 73, 83, 98, 0, 5, 9, 10, 11, 15, 19, 20, 21, 25, 29, 30, 31, 35, 39, 40, 41, 45, 49, 50, 51, 55, 59, 60, 61, 65, 69, 70, 71, 75, 79, 80, 81, 85, 89, 90, 91, 92, 93, 96, 100 }
+colvars: Step 34, atoms_refcount[size = 51] = { 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2 }
+colvars: Step 34, atoms_masses[size = 51] = { 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011 }
+colvars: Step 34, atoms_charges[size = 51] = { -0.1, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, -0.62, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, -0.27 }
+colvars: Step 34, atoms_positions[size = 51] = { (  6.88162662528210e+00 , -6.05163338634998e-01 , -5.07491004213233e-01 ), (  6.03102463385946e+00 , -2.48437797476193e-01 ,  3.21266983009148e+00 ), (  5.12709539922559e+00 ,  3.53043535952245e+00 ,  2.86014531059029e+00 ), (  2.76217123234297e+00 ,  3.10940692875268e+00 , -7.18172012547471e-02 ), (  1.27341573009206e+00 ,  1.57682477700770e-01 ,  1.66558985042994e+00 ), (  9.03067744585787e-01 ,  1.98157643035722e+00 ,  5.04630719287008e+00 ), ( -1.45052168667198e+00 ,  4.47533226180279e+00 ,  3.41921749123048e+00 ), ( -3.81649743984014e+00 ,  1.81010224843688e+00 ,  2.00244886672301e+00 ), ( -3.66392163061900e+00 ,  7.02059845558158e-02 ,  5.47546908453680e+00 ), ( -4.80654536027350e+00 ,  3.28533043122667e+00 ,  7.22225324814125e+00 ), (  8.26845026355394e+00 ,  3.95164634150697e-02 , -6.88685005072648e-01 ), (  7.00769008928433e+00 , -2.07938515079511e+00 , -8.46089877311365e-01 ), (  6.11354544419487e+00 , -3.33028612270975e-01 ,  8.19069868548921e-01 ), (  4.93839670511578e+00 , -1.41869050515915e-01 ,  7.53311672839089e-01 ), (  6.78674100097421e+00 , -3.18235113947914e-01 ,  1.97979721093657e+00 ), (  7.12066227628776e+00 , -3.46670237197429e-01 ,  4.38596502898488e+00 ), (  5.25484799743806e+00 ,  1.05577826909590e+00 ,  3.34733225226850e+00 ), (  4.12947334000980e+00 ,  1.00200447253813e+00 ,  3.78241948546147e+00 ), (  5.82686752621756e+00 ,  2.24034831420636e+00 ,  2.96483642223569e+00 ), (  6.28294147619008e+00 ,  4.44374683243144e+00 ,  2.27840845052217e+00 ), (  3.85788830516525e+00 ,  3.62869003862892e+00 ,  2.00713648473451e+00 ), (  2.83683791141238e+00 ,  4.16189837608551e+00 ,  2.41616872649920e+00 ), (  3.89856735939669e+00 ,  3.16102795440246e+00 ,  7.63268494494519e-01 ), (  3.13287108560643e+00 ,  2.65242825279430e+00 , -1.53575355120836e+00 ), (  1.58156876090567e+00 ,  2.24918289584663e+00 ,  4.33363089292907e-01 ), (  4.23609800543255e-01 ,  2.61327738684354e+00 ,  4.37139404143488e-01 ), (  2.03581292623918e+00 ,  1.11711000764289e+00 ,  1.04651952756014e+00 ), (  2.09149854241183e+00 , -1.09525121972805e+00 ,  2.03564409406982e+00 ), (  5.71442939920275e-01 ,  6.17141254074948e-01 ,  2.93960315530386e+00 ), ( -6.00389484543333e-01 ,  3.58068945873233e-01 ,  3.20140907854227e+00 ), (  1.28499745175010e+00 ,  1.41956493850939e+00 ,  3.77513792345628e+00 ), (  2.05661055765401e+00 ,  2.77260078082547e+00 ,  5.72471640094996e+00 ), ( -3.58021696329006e-01 ,  2.89386738419899e+00 ,  4.93124929482814e+00 ), ( -1.11484676723814e+00 ,  3.07218438455739e+00 ,  5.89404403088503e+00 ), ( -5.31089467087468e-01 ,  3.49228521667944e+00 ,  3.74425529482752e+00 ), ( -7.65716766890362e-01 ,  5.45786856835413e+00 ,  2.48603823833017e+00 ), ( -2.75189356960014e+00 ,  3.93482970833437e+00 ,  2.73870178659254e+00 ), ( -3.79715795689386e+00 ,  4.58960208277965e+00 ,  2.81292665230372e+00 ), ( -2.70764563365855e+00 ,  2.64313302299388e+00 ,  2.35334167709351e+00 ), ( -3.35010261450538e+00 ,  8.91277520378448e-01 ,  7.83735434354263e-01 ), ( -4.26067699113737e+00 ,  1.02633034709206e+00 ,  3.25138470928131e+00 ), ( -5.43935071235475e+00 ,  7.31389248939756e-01 ,  3.35509424924392e+00 ), ( -3.36533929440318e+00 ,  7.22368906758605e-01 ,  4.16663441022311e+00 ), ( -2.35030078449156e+00 , -2.90079848836035e-01 ,  6.12958271650987e+00 ), ( -4.49013169330158e+00 ,  9.46193862990714e-01 ,  6.42562713694847e+00 ), ( -5.35296372957695e+00 ,  5.50304318713274e-01 ,  7.18777295484910e+00 ), ( -6.29726878124543e+00 ,  3.60864948535656e+00 ,  6.77071081330584e+00 ), ( -7.02918198146008e+00 ,  4.30332267754961e+00 ,  7.52263853972974e+00 ), ( -6.61130571979380e+00 ,  3.17041590093055e+00 ,  5.55681505986724e+00 ), ( -4.10966101472105e+00 ,  2.25473453690065e+00 ,  6.41773857390378e+00 ), ( -4.00490846968091e+00 ,  4.60284855380208e+00 ,  7.28252930721326e+00 ) }
+colvars: Step 34, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 34, atom_groups_ids[size = 0] = 
+colvars: Step 34, atom_groups_refcount[size = 0] = 
+colvars: Step 34, atom_groups_masses[size = 0] = 
+colvars: Step 34, atom_groups_charges[size = 0] = 
+colvars: Step 34, atom_groups_coms[size = 0] = 
+colvars: Step 34, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 34, volmaps_ids[size = 0] = 
+colvars: Step 34, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 34
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   [1/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = main, cvc = 0
+colvars:   Calculating colvar "main", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   [2/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = fitting, cvc = 0
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:     Colvar component no. 1 within colvar "main" has value (  6.88162662528210e+00 , -6.05163338634998e-01 , -5.07491004213233e-01 ,  6.03102463385946e+00 , -2.48437797476193e-01 ,  3.21266983009148e+00 ,  5.12709539922559e+00 ,  3.53043535952245e+00 ,  2.86014531059029e+00 ,  2.76217123234297e+00 ,  3.10940692875268e+00 , -7.18172012547471e-02 ,  1.27341573009206e+00 ,  1.57682477700770e-01 ,  1.66558985042994e+00 ,  9.03067744585787e-01 ,  1.98157643035722e+00 ,  5.04630719287008e+00 , -1.45052168667198e+00 ,  4.47533226180279e+00 ,  3.41921749123048e+00 , -3.81649743984014e+00 ,  1.81010224843688e+00 ,  2.00244886672301e+00 , -3.66392163061900e+00 ,  7.02059845558158e-02 ,  5.47546908453680e+00 , -4.80654536027350e+00 ,  3.28533043122667e+00 ,  7.22225324814125e+00 ).
+colvars:   Calculating gradients of colvar "main".
+colvars:     Done calculating gradients of colvar "main".
+colvars:   Done calculating colvar "main".
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar "fitting", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:     Colvar component no. 1 within colvar "one" has value (  9.99694127613340e-01 ,  1.50525510111080e-02 ,  1.30981148586898e-02 , -1.46120262321522e-02 ).
+colvars:   Calculating gradients of colvar "one".
+colvars:     Calculating fit gradients.
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Colvar component no. 1 within colvar "fitting" has value (  8.26845026355394e+00 ,  3.95164634150697e-02 , -6.88685005072648e-01 ,  6.88162662528210e+00 , -6.05163338634998e-01 , -5.07491004213233e-01 ,  7.00769008928433e+00 , -2.07938515079511e+00 , -8.46089877311365e-01 ,  6.11354544419487e+00 , -3.33028612270975e-01 ,  8.19069868548921e-01 ,  4.93839670511578e+00 , -1.41869050515915e-01 ,  7.53311672839089e-01 ,  6.78674100097421e+00 , -3.18235113947914e-01 ,  1.97979721093657e+00 ,  6.03102463385946e+00 , -2.48437797476193e-01 ,  3.21266983009148e+00 ,  7.12066227628776e+00 , -3.46670237197429e-01 ,  4.38596502898488e+00 ,  5.25484799743806e+00 ,  1.05577826909590e+00 ,  3.34733225226850e+00 ,  4.12947334000980e+00 ,  1.00200447253813e+00 ,  3.78241948546147e+00 ,  5.82686752621756e+00 ,  2.24034831420636e+00 ,  2.96483642223569e+00 ,  5.12709539922559e+00 ,  3.53043535952245e+00 ,  2.86014531059029e+00 ,  6.28294147619008e+00 ,  4.44374683243144e+00 ,  2.27840845052217e+00 ,  3.85788830516525e+00 ,  3.62869003862892e+00 ,  2.00713648473451e+00 ,  2.83683791141238e+00 ,  4.16189837608551e+00 ,  2.41616872649920e+00 ,  3.89856735939669e+00 ,  3.16102795440246e+00 ,  7.63268494494519e-01 ,  2.76217123234297e+00 ,  3.10940692875268e+00 , -7.18172012547471e-02 ,  3.13287108560643e+00 ,  2.65242825279430e+00 , -1.53575355120836e+00 ,  1.58156876090567e+00 ,  2.24918289584663e+00 ,  4.33363089292907e-01 ,  4.23609800543255e-01 ,  2.61327738684354e+00 ,  4.37139404143488e-01 ,  2.03581292623918e+00 ,  1.11711000764289e+00 ,  1.04651952756014e+00 ,  1.27341573009206e+00 ,  1.57682477700770e-01 ,  1.66558985042994e+00 ,  2.09149854241183e+00 , -1.09525121972805e+00 ,  2.03564409406982e+00 ,  5.71442939920275e-01 ,  6.17141254074948e-01 ,  2.93960315530386e+00 , -6.00389484543333e-01 ,  3.58068945873233e-01 ,  3.20140907854227e+00 ,  1.28499745175010e+00 ,  1.41956493850939e+00 ,  3.77513792345628e+00 ,  9.03067744585787e-01 ,  1.98157643035722e+00 ,  5.04630719287008e+00 ,  2.05661055765401e+00 ,  2.77260078082547e+00 ,  5.72471640094996e+00 , -3.58021696329006e-01 ,  2.89386738419899e+00 ,  4.93124929482814e+00 , -1.11484676723814e+00 ,  3.07218438455739e+00 ,  5.89404403088503e+00 , -5.31089467087468e-01 ,  3.49228521667944e+00 ,  3.74425529482752e+00 , -1.45052168667198e+00 ,  4.47533226180279e+00 ,  3.41921749123048e+00 , -7.65716766890362e-01 ,  5.45786856835413e+00 ,  2.48603823833017e+00 , -2.75189356960014e+00 ,  3.93482970833437e+00 ,  2.73870178659254e+00 , -3.79715795689386e+00 ,  4.58960208277965e+00 ,  2.81292665230372e+00 , -2.70764563365855e+00 ,  2.64313302299388e+00 ,  2.35334167709351e+00 , -3.81649743984014e+00 ,  1.81010224843688e+00 ,  2.00244886672301e+00 , -3.35010261450538e+00 ,  8.91277520378448e-01 ,  7.83735434354263e-01 , -4.26067699113737e+00 ,  1.02633034709206e+00 ,  3.25138470928131e+00 , -5.43935071235475e+00 ,  7.31389248939756e-01 ,  3.35509424924392e+00 , -3.36533929440318e+00 ,  7.22368906758605e-01 ,  4.16663441022311e+00 , -3.66392163061900e+00 ,  7.02059845558158e-02 ,  5.47546908453680e+00 , -2.35030078449156e+00 , -2.90079848836035e-01 ,  6.12958271650987e+00 , -4.49013169330158e+00 ,  9.46193862990714e-01 ,  6.42562713694847e+00 , -5.35296372957695e+00 ,  5.50304318713274e-01 ,  7.18777295484910e+00 , -6.29726878124543e+00 ,  3.60864948535656e+00 ,  6.77071081330584e+00 , -7.02918198146008e+00 ,  4.30332267754961e+00 ,  7.52263853972974e+00 , -6.61130571979380e+00 ,  3.17041590093055e+00 ,  5.55681505986724e+00 , -4.10966101472105e+00 ,  2.25473453690065e+00 ,  6.41773857390378e+00 , -4.80654536027350e+00 ,  3.28533043122667e+00 ,  7.22225324814125e+00 , -4.00490846968091e+00 ,  4.60284855380208e+00 ,  7.28252930721326e+00 ).
+colvars:   Calculating gradients of colvar "fitting".
+colvars:     Done calculating gradients of colvar "fitting".
+colvars:     ( 0 , 0 , 0 )
+colvars:   Done calculating colvar "fitting".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value (  9.99694127613340e-01 ,  1.50525510111080e-02 ,  1.30981148586898e-02 , -1.46120262321522e-02 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "main"'s properties.
+colvars:   Colvar "main" has value (  6.88162662528210e+00 , -6.05163338634998e-01 , -5.07491004213233e-01 ,  6.03102463385946e+00 , -2.48437797476193e-01 ,  3.21266983009148e+00 ,  5.12709539922559e+00 ,  3.53043535952245e+00 ,  2.86014531059029e+00 ,  2.76217123234297e+00 ,  3.10940692875268e+00 , -7.18172012547471e-02 ,  1.27341573009206e+00 ,  1.57682477700770e-01 ,  1.66558985042994e+00 ,  9.03067744585787e-01 ,  1.98157643035722e+00 ,  5.04630719287008e+00 , -1.45052168667198e+00 ,  4.47533226180279e+00 ,  3.41921749123048e+00 , -3.81649743984014e+00 ,  1.81010224843688e+00 ,  2.00244886672301e+00 , -3.66392163061900e+00 ,  7.02059845558158e-02 ,  5.47546908453680e+00 , -4.80654536027350e+00 ,  3.28533043122667e+00 ,  7.22225324814125e+00 ).
+colvars:   Done calculating colvar "main"'s properties.
+colvars:   Calculating colvar "fitting"'s properties.
+colvars:   Colvar "fitting" has value (  8.26845026355394e+00 ,  3.95164634150697e-02 , -6.88685005072648e-01 ,  6.88162662528210e+00 , -6.05163338634998e-01 , -5.07491004213233e-01 ,  7.00769008928433e+00 , -2.07938515079511e+00 , -8.46089877311365e-01 ,  6.11354544419487e+00 , -3.33028612270975e-01 ,  8.19069868548921e-01 ,  4.93839670511578e+00 , -1.41869050515915e-01 ,  7.53311672839089e-01 ,  6.78674100097421e+00 , -3.18235113947914e-01 ,  1.97979721093657e+00 ,  6.03102463385946e+00 , -2.48437797476193e-01 ,  3.21266983009148e+00 ,  7.12066227628776e+00 , -3.46670237197429e-01 ,  4.38596502898488e+00 ,  5.25484799743806e+00 ,  1.05577826909590e+00 ,  3.34733225226850e+00 ,  4.12947334000980e+00 ,  1.00200447253813e+00 ,  3.78241948546147e+00 ,  5.82686752621756e+00 ,  2.24034831420636e+00 ,  2.96483642223569e+00 ,  5.12709539922559e+00 ,  3.53043535952245e+00 ,  2.86014531059029e+00 ,  6.28294147619008e+00 ,  4.44374683243144e+00 ,  2.27840845052217e+00 ,  3.85788830516525e+00 ,  3.62869003862892e+00 ,  2.00713648473451e+00 ,  2.83683791141238e+00 ,  4.16189837608551e+00 ,  2.41616872649920e+00 ,  3.89856735939669e+00 ,  3.16102795440246e+00 ,  7.63268494494519e-01 ,  2.76217123234297e+00 ,  3.10940692875268e+00 , -7.18172012547471e-02 ,  3.13287108560643e+00 ,  2.65242825279430e+00 , -1.53575355120836e+00 ,  1.58156876090567e+00 ,  2.24918289584663e+00 ,  4.33363089292907e-01 ,  4.23609800543255e-01 ,  2.61327738684354e+00 ,  4.37139404143488e-01 ,  2.03581292623918e+00 ,  1.11711000764289e+00 ,  1.04651952756014e+00 ,  1.27341573009206e+00 ,  1.57682477700770e-01 ,  1.66558985042994e+00 ,  2.09149854241183e+00 , -1.09525121972805e+00 ,  2.03564409406982e+00 ,  5.71442939920275e-01 ,  6.17141254074948e-01 ,  2.93960315530386e+00 , -6.00389484543333e-01 ,  3.58068945873233e-01 ,  3.20140907854227e+00 ,  1.28499745175010e+00 ,  1.41956493850939e+00 ,  3.77513792345628e+00 ,  9.03067744585787e-01 ,  1.98157643035722e+00 ,  5.04630719287008e+00 ,  2.05661055765401e+00 ,  2.77260078082547e+00 ,  5.72471640094996e+00 , -3.58021696329006e-01 ,  2.89386738419899e+00 ,  4.93124929482814e+00 , -1.11484676723814e+00 ,  3.07218438455739e+00 ,  5.89404403088503e+00 , -5.31089467087468e-01 ,  3.49228521667944e+00 ,  3.74425529482752e+00 , -1.45052168667198e+00 ,  4.47533226180279e+00 ,  3.41921749123048e+00 , -7.65716766890362e-01 ,  5.45786856835413e+00 ,  2.48603823833017e+00 , -2.75189356960014e+00 ,  3.93482970833437e+00 ,  2.73870178659254e+00 , -3.79715795689386e+00 ,  4.58960208277965e+00 ,  2.81292665230372e+00 , -2.70764563365855e+00 ,  2.64313302299388e+00 ,  2.35334167709351e+00 , -3.81649743984014e+00 ,  1.81010224843688e+00 ,  2.00244886672301e+00 , -3.35010261450538e+00 ,  8.91277520378448e-01 ,  7.83735434354263e-01 , -4.26067699113737e+00 ,  1.02633034709206e+00 ,  3.25138470928131e+00 , -5.43935071235475e+00 ,  7.31389248939756e-01 ,  3.35509424924392e+00 , -3.36533929440318e+00 ,  7.22368906758605e-01 ,  4.16663441022311e+00 , -3.66392163061900e+00 ,  7.02059845558158e-02 ,  5.47546908453680e+00 , -2.35030078449156e+00 , -2.90079848836035e-01 ,  6.12958271650987e+00 , -4.49013169330158e+00 ,  9.46193862990714e-01 ,  6.42562713694847e+00 , -5.35296372957695e+00 ,  5.50304318713274e-01 ,  7.18777295484910e+00 , -6.29726878124543e+00 ,  3.60864948535656e+00 ,  6.77071081330584e+00 , -7.02918198146008e+00 ,  4.30332267754961e+00 ,  7.52263853972974e+00 , -6.61130571979380e+00 ,  3.17041590093055e+00 ,  5.55681505986724e+00 , -4.10966101472105e+00 ,  2.25473453690065e+00 ,  6.41773857390378e+00 , -4.80654536027350e+00 ,  3.28533043122667e+00 ,  7.22225324814125e+00 , -4.00490846968091e+00 ,  4.60284855380208e+00 ,  7.28252930721326e+00 ).
+colvars:   Done calculating colvar "fitting"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( -0.219558 , 17.1767 , 17.2392 , 18.1264 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( -0.219558 , 17.1767 , 17.2392 , 18.1264 ) to colvar "one".
+colvars: Adding total bias energy: 11.5105
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "main".
+colvars:   Done updating colvar "main".
+colvars:   Updating colvar "fitting".
+colvars:   Done updating colvar "fitting".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( -0.219558 , 17.1767 , 17.2392 , 18.1264 )
+colvars:   Applying force on main group :
+colvars:   ( -0.0887166 , 0.385532 , -0.484832 )
+colvars:   ( 0.0163966 , 0.0402676 , -0.309303 )
+colvars:   ( -0.047089 , 0.10673 , 0.0928551 )
+colvars:   ( -0.116955 , 0.310542 , 0.0680304 )
+colvars:   ( -0.0204864 , 0.119043 , -0.219323 )
+colvars:   ( 0.084194 , -0.225666 , -0.0414171 )
+colvars:   ( 0.00615123 , -0.105367 , 0.314896 )
+colvars:   ( -0.050124 , 0.081031 , 0.215371 )
+colvars:   ( 0.0811992 , -0.236486 , 0.0274716 )
+colvars:   ( 0.13543 , -0.475625 , 0.336251 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.0242445 , -0.0993459 , 0.0964622 )
+colvars:   ( 0.0197234 , -0.0820021 , 0.0833938 )
+colvars:   ( 0.0264171 , -0.0974463 , 0.0601554 )
+colvars:   ( 0.012188 , -0.0557815 , 0.0727917 )
+colvars:   ( 0.0123569 , -0.0536267 , 0.0616171 )
+colvars:   ( 0.00536532 , -0.0350745 , 0.075816 )
+colvars:   ( -0.00271597 , -0.00815525 , 0.0694433 )
+colvars:   ( -0.00881062 , 0.00954512 , 0.0754618 )
+colvars:   ( -0.00217761 , -0.00286519 , 0.0403912 )
+colvars:   ( -0.00585847 , 0.00974451 , 0.0360381 )
+colvars:   ( 0.00270844 , -0.01324 , 0.0196885 )
+colvars:   ( 0.00415371 , -0.0109537 , -0.00871964 )
+colvars:   ( 0.00920193 , -0.0225169 , -0.0265969 )
+colvars:   ( 0.00880255 , -0.0240865 , -0.0148444 )
+colvars:   ( 0.0067325 , -0.0138546 , -0.0303609 )
+colvars:   ( 0.0150877 , -0.046946 , -0.0018844 )
+colvars:   ( 0.0197758 , -0.0610219 , -0.00459693 )
+colvars:   ( 0.0276652 , -0.0887652 , 0.00771368 )
+colvars:   ( 0.0142836 , -0.0470439 , 0.00903535 )
+colvars:   ( 0.0142609 , -0.0441944 , -0.00252603 )
+colvars:   ( 0.0092266 , -0.0371092 , 0.0338041 )
+colvars:   ( 0.00300888 , -0.0210688 , 0.0483394 )
+colvars:   ( -0.00105835 , -0.0150948 , 0.0766509 )
+colvars:   ( -0.00388185 , 0.00427753 , 0.0329475 )
+colvars:   ( -0.00595256 , 0.0113941 , 0.0304036 )
+colvars:   ( -0.00736917 , 0.0180071 , 0.0214041 )
+colvars:   ( -0.0133195 , 0.0409102 , 0.00388486 )
+colvars:   ( -0.0162874 , 0.052108 , -0.00391242 )
+colvars:   ( -0.00971261 , 0.0357713 , -0.0218829 )
+colvars:   ( -0.013739 , 0.0500624 , -0.0287167 )
+colvars:   ( -0.00189233 , 0.0147167 , -0.0365027 )
+colvars:   ( 0.00252032 , 0.00658963 , -0.0603704 )
+colvars:   ( 0.010807 , -0.0163366 , -0.0732983 )
+colvars:   ( 0.00451344 , -0.00109019 , -0.0544681 )
+colvars:   ( 0.00352735 , 0.0057223 , -0.0699262 )
+colvars:   ( 0.00720561 , -0.0150739 , -0.0314718 )
+colvars:   ( 0.00864595 , -0.0218025 , -0.0223017 )
+colvars:   ( 0.0130803 , -0.0415297 , 0.00181918 )
+colvars:   ( 0.000522321 , 0.00172577 , -0.01401 )
+colvars:   ( 0.000458742 , 0.00333977 , -0.0198952 )
+colvars:   ( -0.00656484 , 0.0206821 , -0.000242711 )
+colvars:   ( -0.0148024 , 0.0446694 , 0.00762788 )
+colvars:   ( -0.0207242 , 0.0582143 , 0.0286794 )
+colvars:   ( -0.0189921 , 0.0635656 , -0.0162333 )
+colvars:   ( -0.0227088 , 0.0755848 , -0.0176606 )
+colvars:   ( -0.0166815 , 0.0724369 , -0.0833567 )
+colvars:   ( -0.0197296 , 0.0865723 , -0.102331 )
+colvars:   ( -0.00840029 , 0.046439 , -0.0834313 )
+colvars:   ( -0.0185766 , 0.0668908 , -0.0355026 )
+colvars:   ( -0.022249 , 0.0841135 , -0.0591633 )
+colvars:   ( -0.0242794 , 0.0929429 , -0.0693618 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 34.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: colvarmodule::end_of_step(), step = 34.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "main".
+colvars:   End of step for colvar "fitting".
+colvars: ----------------------------------------------------------------------
+colvars: Step 34, atoms_new_colvar_forces = { ( -6.89931515523722e-02 ,  3.03529453435325e-01 , -4.01438225063418e-01 ), (  1.36805804611950e-02 ,  3.21123159144447e-02 , -2.39859338329955e-01 ), ( -4.29352667358211e-02 ,  9.57764098729455e-02 ,  8.41354087339803e-02 ), ( -9.71793493942812e-02 ,  2.49519950404404e-01 ,  6.34334958307607e-02 ), ( -1.74775293005200e-02 ,  9.79738898846051e-02 , -1.70983723879155e-01 ), (  7.08744938792751e-02 , -1.84756089859670e-01 , -3.75322777943504e-02 ), (  8.67155116481996e-03 , -9.87778464994403e-02 ,  2.54526116207477e-01 ), ( -4.14780086993958e-02 ,  5.92285323448909e-02 ,  1.93069092917231e-01 ), (  6.63968084260576e-02 , -1.91817057413589e-01 ,  3.50994591677031e-02 ), (  1.13181130747263e-01 , -3.91510994669006e-01 ,  2.77087216958719e-01 ), (  2.42445286609735e-02 , -9.93458642506380e-02 ,  9.64622242692801e-02 ), (  2.64170912653268e-02 , -9.74463301627498e-02 ,  6.01553510528831e-02 ), (  1.21880001742566e-02 , -5.57814893760357e-02 ,  7.27916733558242e-02 ), (  1.23568551091888e-02 , -5.36266530279977e-02 ,  6.16171486908459e-02 ), (  5.36532119084152e-03 , -3.50744606060441e-02 ,  7.58160218574634e-02 ), ( -8.81061897949866e-03 ,  9.54511730651304e-03 ,  7.54617555207575e-02 ), ( -2.17760511040056e-03 , -2.86518723913950e-03 ,  4.03912296616751e-02 ), ( -5.85846868302164e-03 ,  9.74450841827337e-03 ,  3.60381370606483e-02 ), (  2.70844461247052e-03 , -1.32399871433099e-02 ,  1.96885363244457e-02 ), (  9.20192687987023e-03 , -2.25169446455836e-02 , -2.65968732719789e-02 ), (  8.80255120781468e-03 , -2.40864736018276e-02 , -1.48443959207891e-02 ), (  6.73250208365004e-03 , -1.38545990414471e-02 , -3.03609130906804e-02 ), (  1.50877199996254e-02 , -4.69460167158573e-02 , -1.88440003463211e-03 ), (  2.76651864173050e-02 , -8.87652480873047e-02 ,  7.71367668824414e-03 ), (  1.42835896453966e-02 , -4.70438788226700e-02 ,  9.03535000251388e-03 ), (  1.42609120931696e-02 , -4.41943703904301e-02 , -2.52602727794592e-03 ), (  9.22660325372609e-03 , -3.71091704512848e-02 ,  3.38041040625322e-02 ), ( -1.05835313619202e-03 , -1.50947778879150e-02 ,  7.66508781959285e-02 ), ( -3.88184605550168e-03 ,  4.27753341324616e-03 ,  3.29475466990500e-02 ), ( -5.95255522011070e-03 ,  1.13941067628747e-02 ,  3.04035631838731e-02 ), ( -7.36916549274786e-03 ,  1.80070942161375e-02 ,  2.14040567647014e-02 ), ( -1.62874444626766e-02 ,  5.21080227589862e-02 , -3.91242232744704e-03 ), ( -9.71261338380347e-03 ,  3.57712555200730e-02 , -2.18828726157710e-02 ), ( -1.37389641632307e-02 ,  5.00624491635394e-02 , -2.87166885471019e-02 ), ( -1.89232631851091e-03 ,  1.47166616758053e-02 , -3.65027479143405e-02 ), (  1.08069515486647e-02 , -1.63365926908086e-02 , -7.32982874652060e-02 ), (  4.51343606296246e-03 , -1.09019322499420e-03 , -5.44680977153746e-02 ), (  3.52735490621464e-03 ,  5.72230291359508e-03 , -6.99262007192625e-02 ), (  7.20560809590540e-03 , -1.50739359573486e-02 , -3.14717893114619e-02 ), (  1.30803256344866e-02 , -4.15296746745539e-02 ,  1.81917584866731e-03 ), (  5.22321157891290e-04 ,  1.72577325068763e-03 , -1.40099506251826e-02 ), (  4.58742355604879e-04 ,  3.33977328082308e-03 , -1.98952188702454e-02 ), ( -6.56483596370068e-03 ,  2.06820949494386e-02 , -2.42711121581312e-04 ), ( -2.07242020794929e-02 ,  5.82143300984995e-02 ,  2.86793663983974e-02 ), ( -1.89921052856701e-02 ,  6.35656362416375e-02 , -1.62333176260830e-02 ), ( -2.27087976362070e-02 ,  7.55847985706018e-02 , -1.76605909183659e-02 ), ( -1.66814979147063e-02 ,  7.24368891060879e-02 , -8.33567348746792e-02 ), ( -1.97295924656961e-02 ,  8.65722790102330e-02 , -1.02331076952250e-01 ), ( -8.40029022578602e-03 ,  4.64389575616804e-02 , -8.34312592396013e-02 ), ( -1.85765957934514e-02 ,  6.68908166789611e-02 , -3.55026209993640e-02 ), ( -2.42793529811600e-02 ,  9.29428836853372e-02 , -6.93618229473791e-02 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 34, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 34, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: getnumatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: Executing script function "cv_getnumatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: getnumactiveatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: Executing script function "cv_getnumactiveatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: getnumactiveatomgroups
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: Executing script function "cv_getnumactiveatomgroups"
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 35
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 35, atoms_ids[size = 51] = { 3, 13, 23, 33, 43, 53, 63, 73, 83, 98, 0, 5, 9, 10, 11, 15, 19, 20, 21, 25, 29, 30, 31, 35, 39, 40, 41, 45, 49, 50, 51, 55, 59, 60, 61, 65, 69, 70, 71, 75, 79, 80, 81, 85, 89, 90, 91, 92, 93, 96, 100 }
+colvars: Step 35, atoms_refcount[size = 51] = { 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2 }
+colvars: Step 35, atoms_masses[size = 51] = { 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011 }
+colvars: Step 35, atoms_charges[size = 51] = { -0.1, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, -0.62, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, -0.27 }
+colvars: Step 35, atoms_positions[size = 51] = { (  6.88088825477158e+00 , -6.08681901910275e-01 , -5.03519047518402e-01 ), (  6.02831662068299e+00 , -2.50830987675919e-01 ,  3.22567739482300e+00 ), (  5.12390883909099e+00 ,  3.52477572167754e+00 ,  2.85488581715929e+00 ), (  2.75925267840360e+00 ,  3.12100816780507e+00 , -7.38515303532892e-02 ), (  1.28357020686338e+00 ,  1.62082532589514e-01 ,  1.66321373730640e+00 ), (  9.09480833412254e-01 ,  1.98349849846931e+00 ,  5.05054142167207e+00 ), ( -1.44981206383771e+00 ,  4.47550964705134e+00 ,  3.41799698043975e+00 ), ( -3.81985840872299e+00 ,  1.80308223553373e+00 ,  1.99951849608793e+00 ), ( -3.66312344819817e+00 ,  6.67877799859202e-02 ,  5.46916433855245e+00 ), ( -4.80317903895887e+00 ,  3.28240651229301e+00 ,  7.21313101103288e+00 ), (  8.26061045679133e+00 ,  3.83159872376033e-02 , -6.83729575836184e-01 ), (  7.00950811364949e+00 , -2.08340936270183e+00 , -8.38373555072614e-01 ), (  6.10750479906275e+00 , -3.26802144281748e-01 ,  8.19065292661057e-01 ), (  4.93505474399466e+00 , -1.41898809052657e-01 ,  7.55538158094108e-01 ), (  6.78246367587320e+00 , -3.21692683963763e-01 ,  1.97942804787509e+00 ), (  7.11934100658893e+00 , -3.49316151672047e-01 ,  4.39015913135325e+00 ), (  5.24929949982854e+00 ,  1.05496676581604e+00 ,  3.34546993486680e+00 ), (  4.12740130983140e+00 ,  1.00209357961779e+00 ,  3.79100926460535e+00 ), (  5.82576263193606e+00 ,  2.24065328799326e+00 ,  2.96275496670661e+00 ), (  6.27686137080751e+00 ,  4.43681555380932e+00 ,  2.27836151169341e+00 ), (  3.85824419324196e+00 ,  3.62541328860656e+00 ,  2.00362837977509e+00 ), (  2.84249208877218e+00 ,  4.15996331667264e+00 ,  2.41241623811687e+00 ), (  3.89760382511988e+00 ,  3.15305128971607e+00 ,  7.69715911566150e-01 ), (  3.13674411350812e+00 ,  2.65473647538067e+00 , -1.53101934024696e+00 ), (  1.59590046216788e+00 ,  2.26021519256670e+00 ,  4.38342853666811e-01 ), (  4.26250059050784e-01 ,  2.61248712951815e+00 ,  4.31197143941255e-01 ), (  2.02942857092578e+00 ,  1.11253025330527e+00 ,  1.04464609047151e+00 ), (  2.09321874616617e+00 , -1.09532372723993e+00 ,  2.03311038998544e+00 ), (  5.70469478379834e-01 ,  6.19344693162499e-01 ,  2.93610717130991e+00 ), ( -6.04067745585491e-01 ,  3.58270481763408e-01 ,  3.20595951725001e+00 ), (  1.28611408556646e+00 ,  1.42549973652358e+00 ,  3.77965824033291e+00 ), (  2.04820353401842e+00 ,  2.77569499720714e+00 ,  5.72452416638457e+00 ), ( -3.57131068332098e-01 ,  2.89197056218246e+00 ,  4.92592873233232e+00 ), ( -1.11531316047217e+00 ,  3.07261605073183e+00 ,  5.89644732400387e+00 ), ( -5.26037504488994e-01 ,  3.48601201736923e+00 ,  3.73543684521893e+00 ), ( -7.70948015201459e-01 ,  5.46443699617149e+00 ,  2.48736122784711e+00 ), ( -2.75322985558568e+00 ,  3.93100283628642e+00 ,  2.72977917355420e+00 ), ( -3.79501833460222e+00 ,  4.59513716173055e+00 ,  2.81159863448638e+00 ), ( -2.71056130519907e+00 ,  2.64704919439371e+00 ,  2.35193833144522e+00 ), ( -3.34746172045222e+00 ,  8.96718520736950e-01 ,  7.77521834293814e-01 ), ( -4.26559315753315e+00 ,  1.02336865937289e+00 ,  3.24953713660205e+00 ), ( -5.43106033830887e+00 ,  7.25924056711847e-01 ,  3.35867829720771e+00 ), ( -3.36252071459398e+00 ,  7.18398475194915e-01 ,  4.16902941306038e+00 ), ( -2.34232995666454e+00 , -2.82710935135204e-01 ,  6.13081751615585e+00 ), ( -4.49011132336196e+00 ,  9.55496875620262e-01 ,  6.42591049958556e+00 ), ( -5.35241375743554e+00 ,  5.43401369702618e-01 ,  7.18368666862339e+00 ), ( -6.29162869878297e+00 ,  3.60505879814971e+00 ,  6.77746323968115e+00 ), ( -7.03566575609994e+00 ,  4.30294750869284e+00 ,  7.52272776813223e+00 ), ( -6.60792606081237e+00 ,  3.17278933049613e+00 ,  5.56077186656671e+00 ), ( -4.11292622985910e+00 ,  2.25379570346728e+00 ,  6.42200752732932e+00 ), ( -4.00406811080272e+00 ,  4.61431678895696e+00 ,  7.28396746523970e+00 ) }
+colvars: Step 35, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 35, atom_groups_ids[size = 0] = 
+colvars: Step 35, atom_groups_refcount[size = 0] = 
+colvars: Step 35, atom_groups_masses[size = 0] = 
+colvars: Step 35, atom_groups_charges[size = 0] = 
+colvars: Step 35, atom_groups_coms[size = 0] = 
+colvars: Step 35, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 35, volmaps_ids[size = 0] = 
+colvars: Step 35, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 35
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   [3/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = fitting, cvc = 0
+colvars:   [1/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = main, cvc = 0
+colvars:   Calculating colvar "main", components 0 through 1.
+colvars:   Calculating colvar "fitting", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar components.
+colvars:     Colvar component no. 1 within colvar "main" has value (  6.88088825477158e+00 , -6.08681901910275e-01 , -5.03519047518402e-01 ,  6.02831662068299e+00 , -2.50830987675919e-01 ,  3.22567739482300e+00 ,  5.12390883909099e+00 ,  3.52477572167754e+00 ,  2.85488581715929e+00 ,  2.75925267840360e+00 ,  3.12100816780507e+00 , -7.38515303532892e-02 ,  1.28357020686338e+00 ,  1.62082532589514e-01 ,  1.66321373730640e+00 ,  9.09480833412254e-01 ,  1.98349849846931e+00 ,  5.05054142167207e+00 , -1.44981206383771e+00 ,  4.47550964705134e+00 ,  3.41799698043975e+00 , -3.81985840872299e+00 ,  1.80308223553373e+00 ,  1.99951849608793e+00 , -3.66312344819817e+00 ,  6.67877799859202e-02 ,  5.46916433855245e+00 , -4.80317903895887e+00 ,  3.28240651229301e+00 ,  7.21313101103288e+00 ).
+colvars:   Calculating gradients of colvar "main".
+colvars:     Done calculating gradients of colvar "main".
+colvars:   Done calculating colvar "main".
+colvars:     Colvar component no. 1 within colvar "one" has value (  9.99699846006243e-01 ,  1.50116061858439e-02 ,  1.28715966499479e-02 , -1.44634565196466e-02 ).
+colvars:   Calculating gradients of colvar "one".
+colvars:     Calculating fit gradients.
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Colvar component no. 1 within colvar "fitting" has value (  8.26061045679133e+00 ,  3.83159872376033e-02 , -6.83729575836184e-01 ,  6.88088825477158e+00 , -6.08681901910275e-01 , -5.03519047518402e-01 ,  7.00950811364949e+00 , -2.08340936270183e+00 , -8.38373555072614e-01 ,  6.10750479906275e+00 , -3.26802144281748e-01 ,  8.19065292661057e-01 ,  4.93505474399466e+00 , -1.41898809052657e-01 ,  7.55538158094108e-01 ,  6.78246367587320e+00 , -3.21692683963763e-01 ,  1.97942804787509e+00 ,  6.02831662068299e+00 , -2.50830987675919e-01 ,  3.22567739482300e+00 ,  7.11934100658893e+00 , -3.49316151672047e-01 ,  4.39015913135325e+00 ,  5.24929949982854e+00 ,  1.05496676581604e+00 ,  3.34546993486680e+00 ,  4.12740130983140e+00 ,  1.00209357961779e+00 ,  3.79100926460535e+00 ,  5.82576263193606e+00 ,  2.24065328799326e+00 ,  2.96275496670661e+00 ,  5.12390883909099e+00 ,  3.52477572167754e+00 ,  2.85488581715929e+00 ,  6.27686137080751e+00 ,  4.43681555380932e+00 ,  2.27836151169341e+00 ,  3.85824419324196e+00 ,  3.62541328860656e+00 ,  2.00362837977509e+00 ,  2.84249208877218e+00 ,  4.15996331667264e+00 ,  2.41241623811687e+00 ,  3.89760382511988e+00 ,  3.15305128971607e+00 ,  7.69715911566150e-01 ,  2.75925267840360e+00 ,  3.12100816780507e+00 , -7.38515303532892e-02 ,  3.13674411350812e+00 ,  2.65473647538067e+00 , -1.53101934024696e+00 ,  1.59590046216788e+00 ,  2.26021519256670e+00 ,  4.38342853666811e-01 ,  4.26250059050784e-01 ,  2.61248712951815e+00 ,  4.31197143941255e-01 ,  2.02942857092578e+00 ,  1.11253025330527e+00 ,  1.04464609047151e+00 ,  1.28357020686338e+00 ,  1.62082532589514e-01 ,  1.66321373730640e+00 ,  2.09321874616617e+00 , -1.09532372723993e+00 ,  2.03311038998544e+00 ,  5.70469478379834e-01 ,  6.19344693162499e-01 ,  2.93610717130991e+00 , -6.04067745585491e-01 ,  3.58270481763408e-01 ,  3.20595951725001e+00 ,  1.28611408556646e+00 ,  1.42549973652358e+00 ,  3.77965824033291e+00 ,  9.09480833412254e-01 ,  1.98349849846931e+00 ,  5.05054142167207e+00 ,  2.04820353401842e+00 ,  2.77569499720714e+00 ,  5.72452416638457e+00 , -3.57131068332098e-01 ,  2.89197056218246e+00 ,  4.92592873233232e+00 , -1.11531316047217e+00 ,  3.07261605073183e+00 ,  5.89644732400387e+00 , -5.26037504488994e-01 ,  3.48601201736923e+00 ,  3.73543684521893e+00 , -1.44981206383771e+00 ,  4.47550964705134e+00 ,  3.41799698043975e+00 , -7.70948015201459e-01 ,  5.46443699617149e+00 ,  2.48736122784711e+00 , -2.75322985558568e+00 ,  3.93100283628642e+00 ,  2.72977917355420e+00 , -3.79501833460222e+00 ,  4.59513716173055e+00 ,  2.81159863448638e+00 , -2.71056130519907e+00 ,  2.64704919439371e+00 ,  2.35193833144522e+00 , -3.81985840872299e+00 ,  1.80308223553373e+00 ,  1.99951849608793e+00 , -3.34746172045222e+00 ,  8.96718520736950e-01 ,  7.77521834293814e-01 , -4.26559315753315e+00 ,  1.02336865937289e+00 ,  3.24953713660205e+00 , -5.43106033830887e+00 ,  7.25924056711847e-01 ,  3.35867829720771e+00 , -3.36252071459398e+00 ,  7.18398475194915e-01 ,  4.16902941306038e+00 , -3.66312344819817e+00 ,  6.67877799859202e-02 ,  5.46916433855245e+00 , -2.34232995666454e+00 , -2.82710935135204e-01 ,  6.13081751615585e+00 , -4.49011132336196e+00 ,  9.55496875620262e-01 ,  6.42591049958556e+00 , -5.35241375743554e+00 ,  5.43401369702618e-01 ,  7.18368666862339e+00 , -6.29162869878297e+00 ,  3.60505879814971e+00 ,  6.77746323968115e+00 , -7.03566575609994e+00 ,  4.30294750869284e+00 ,  7.52272776813223e+00 , -6.60792606081237e+00 ,  3.17278933049613e+00 ,  5.56077186656671e+00 , -4.11292622985910e+00 ,  2.25379570346728e+00 ,  6.42200752732932e+00 , -4.80317903895887e+00 ,  3.28240651229301e+00 ,  7.21313101103288e+00 , -4.00406811080272e+00 ,  4.61431678895696e+00 ,  7.28396746523970e+00 ).
+colvars:   Calculating gradients of colvar "fitting".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating gradients of colvar "fitting".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:   Done calculating colvar "fitting".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value (  9.99699846006243e-01 ,  1.50116061858439e-02 ,  1.28715966499479e-02 , -1.44634565196466e-02 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "main"'s properties.
+colvars:   Colvar "main" has value (  6.88088825477158e+00 , -6.08681901910275e-01 , -5.03519047518402e-01 ,  6.02831662068299e+00 , -2.50830987675919e-01 ,  3.22567739482300e+00 ,  5.12390883909099e+00 ,  3.52477572167754e+00 ,  2.85488581715929e+00 ,  2.75925267840360e+00 ,  3.12100816780507e+00 , -7.38515303532892e-02 ,  1.28357020686338e+00 ,  1.62082532589514e-01 ,  1.66321373730640e+00 ,  9.09480833412254e-01 ,  1.98349849846931e+00 ,  5.05054142167207e+00 , -1.44981206383771e+00 ,  4.47550964705134e+00 ,  3.41799698043975e+00 , -3.81985840872299e+00 ,  1.80308223553373e+00 ,  1.99951849608793e+00 , -3.66312344819817e+00 ,  6.67877799859202e-02 ,  5.46916433855245e+00 , -4.80317903895887e+00 ,  3.28240651229301e+00 ,  7.21313101103288e+00 ).
+colvars:   Done calculating colvar "main"'s properties.
+colvars:   Calculating colvar "fitting"'s properties.
+colvars:   Colvar "fitting" has value (  8.26061045679133e+00 ,  3.83159872376033e-02 , -6.83729575836184e-01 ,  6.88088825477158e+00 , -6.08681901910275e-01 , -5.03519047518402e-01 ,  7.00950811364949e+00 , -2.08340936270183e+00 , -8.38373555072614e-01 ,  6.10750479906275e+00 , -3.26802144281748e-01 ,  8.19065292661057e-01 ,  4.93505474399466e+00 , -1.41898809052657e-01 ,  7.55538158094108e-01 ,  6.78246367587320e+00 , -3.21692683963763e-01 ,  1.97942804787509e+00 ,  6.02831662068299e+00 , -2.50830987675919e-01 ,  3.22567739482300e+00 ,  7.11934100658893e+00 , -3.49316151672047e-01 ,  4.39015913135325e+00 ,  5.24929949982854e+00 ,  1.05496676581604e+00 ,  3.34546993486680e+00 ,  4.12740130983140e+00 ,  1.00209357961779e+00 ,  3.79100926460535e+00 ,  5.82576263193606e+00 ,  2.24065328799326e+00 ,  2.96275496670661e+00 ,  5.12390883909099e+00 ,  3.52477572167754e+00 ,  2.85488581715929e+00 ,  6.27686137080751e+00 ,  4.43681555380932e+00 ,  2.27836151169341e+00 ,  3.85824419324196e+00 ,  3.62541328860656e+00 ,  2.00362837977509e+00 ,  2.84249208877218e+00 ,  4.15996331667264e+00 ,  2.41241623811687e+00 ,  3.89760382511988e+00 ,  3.15305128971607e+00 ,  7.69715911566150e-01 ,  2.75925267840360e+00 ,  3.12100816780507e+00 , -7.38515303532892e-02 ,  3.13674411350812e+00 ,  2.65473647538067e+00 , -1.53101934024696e+00 ,  1.59590046216788e+00 ,  2.26021519256670e+00 ,  4.38342853666811e-01 ,  4.26250059050784e-01 ,  2.61248712951815e+00 ,  4.31197143941255e-01 ,  2.02942857092578e+00 ,  1.11253025330527e+00 ,  1.04464609047151e+00 ,  1.28357020686338e+00 ,  1.62082532589514e-01 ,  1.66321373730640e+00 ,  2.09321874616617e+00 , -1.09532372723993e+00 ,  2.03311038998544e+00 ,  5.70469478379834e-01 ,  6.19344693162499e-01 ,  2.93610717130991e+00 , -6.04067745585491e-01 ,  3.58270481763408e-01 ,  3.20595951725001e+00 ,  1.28611408556646e+00 ,  1.42549973652358e+00 ,  3.77965824033291e+00 ,  9.09480833412254e-01 ,  1.98349849846931e+00 ,  5.05054142167207e+00 ,  2.04820353401842e+00 ,  2.77569499720714e+00 ,  5.72452416638457e+00 , -3.57131068332098e-01 ,  2.89197056218246e+00 ,  4.92592873233232e+00 , -1.11531316047217e+00 ,  3.07261605073183e+00 ,  5.89644732400387e+00 , -5.26037504488994e-01 ,  3.48601201736923e+00 ,  3.73543684521893e+00 , -1.44981206383771e+00 ,  4.47550964705134e+00 ,  3.41799698043975e+00 , -7.70948015201459e-01 ,  5.46443699617149e+00 ,  2.48736122784711e+00 , -2.75322985558568e+00 ,  3.93100283628642e+00 ,  2.72977917355420e+00 , -3.79501833460222e+00 ,  4.59513716173055e+00 ,  2.81159863448638e+00 , -2.71056130519907e+00 ,  2.64704919439371e+00 ,  2.35193833144522e+00 , -3.81985840872299e+00 ,  1.80308223553373e+00 ,  1.99951849608793e+00 , -3.34746172045222e+00 ,  8.96718520736950e-01 ,  7.77521834293814e-01 , -4.26559315753315e+00 ,  1.02336865937289e+00 ,  3.24953713660205e+00 , -5.43106033830887e+00 ,  7.25924056711847e-01 ,  3.35867829720771e+00 , -3.36252071459398e+00 ,  7.18398475194915e-01 ,  4.16902941306038e+00 , -3.66312344819817e+00 ,  6.67877799859202e-02 ,  5.46916433855245e+00 , -2.34232995666454e+00 , -2.82710935135204e-01 ,  6.13081751615585e+00 , -4.49011132336196e+00 ,  9.55496875620262e-01 ,  6.42591049958556e+00 , -5.35241375743554e+00 ,  5.43401369702618e-01 ,  7.18368666862339e+00 , -6.29162869878297e+00 ,  3.60505879814971e+00 ,  6.77746323968115e+00 , -7.03566575609994e+00 ,  4.30294750869284e+00 ,  7.52272776813223e+00 , -6.60792606081237e+00 ,  3.17278933049613e+00 ,  5.56077186656671e+00 , -4.11292622985910e+00 ,  2.25379570346728e+00 ,  6.42200752732932e+00 , -4.80317903895887e+00 ,  3.28240651229301e+00 ,  7.21313101103288e+00 , -4.00406811080272e+00 ,  4.61431678895696e+00 ,  7.28396746523970e+00 ).
+colvars:   Done calculating colvar "fitting"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( -0.217828 , 17.1783 , 17.2468 , 18.1219 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( -0.217828 , 17.1783 , 17.2468 , 18.1219 ) to colvar "one".
+colvars: Adding total bias energy: 11.5124
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "main".
+colvars:   Done updating colvar "main".
+colvars:   Updating colvar "fitting".
+colvars:   Done updating colvar "fitting".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( -0.217828 , 17.1783 , 17.2468 , 18.1219 )
+colvars:   Applying force on main group :
+colvars:   ( -0.0886047 , 0.385522 , -0.485186 )
+colvars:   ( 0.0165491 , 0.0401529 , -0.309408 )
+colvars:   ( -0.047168 , 0.106763 , 0.0929072 )
+colvars:   ( -0.117105 , 0.310689 , 0.0679324 )
+colvars:   ( -0.0204197 , 0.119036 , -0.219489 )
+colvars:   ( 0.0843001 , -0.225778 , -0.0413317 )
+colvars:   ( 0.00602767 , -0.105314 , 0.315083 )
+colvars:   ( -0.0502732 , 0.0811681 , 0.21538 )
+colvars:   ( 0.0812645 , -0.236538 , 0.0275314 )
+colvars:   ( 0.135429 , -0.475701 , 0.33658 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.0242457 , -0.099307 , 0.0964973 )
+colvars:   ( 0.0197239 , -0.0819759 , 0.083438 )
+colvars:   ( 0.0264304 , -0.0974191 , 0.0602171 )
+colvars:   ( 0.0121836 , -0.0557655 , 0.0728271 )
+colvars:   ( 0.0123549 , -0.053609 , 0.061645 )
+colvars:   ( 0.00535374 , -0.0350696 , 0.0758525 )
+colvars:   ( -0.00273406 , -0.00816094 , 0.069471 )
+colvars:   ( -0.00883571 , 0.00952851 , 0.0754943 )
+colvars:   ( -0.00218803 , -0.002875 , 0.0404217 )
+colvars:   ( -0.00587187 , 0.0097327 , 0.0360568 )
+colvars:   ( 0.00270837 , -0.0132508 , 0.0197348 )
+colvars:   ( 0.00416207 , -0.0109677 , -0.00866901 )
+colvars:   ( 0.00922028 , -0.0225325 , -0.026527 )
+colvars:   ( 0.00881646 , -0.0240909 , -0.014801 )
+colvars:   ( 0.00674794 , -0.0138623 , -0.0303233 )
+colvars:   ( 0.0151044 , -0.0469384 , -0.00184135 )
+colvars:   ( 0.0197972 , -0.0610043 , -0.00456109 )
+colvars:   ( 0.0276914 , -0.0887352 , 0.00775484 )
+colvars:   ( 0.0142957 , -0.047026 , 0.00905212 )
+colvars:   ( 0.0142754 , -0.0441752 , -0.00251675 )
+colvars:   ( 0.00922755 , -0.0370929 , 0.0338127 )
+colvars:   ( 0.00299961 , -0.0210538 , 0.0483301 )
+colvars:   ( -0.00107854 , -0.0150807 , 0.0766367 )
+colvars:   ( -0.00389417 , 0.00428141 , 0.0329327 )
+colvars:   ( -0.00596679 , 0.011399 , 0.0303765 )
+colvars:   ( -0.00738156 , 0.0180001 , 0.0213987 )
+colvars:   ( -0.0133334 , 0.0408922 , 0.00387691 )
+colvars:   ( -0.0163017 , 0.0520793 , -0.00390783 )
+colvars:   ( -0.0097168 , 0.035755 , -0.0218891 )
+colvars:   ( -0.0137458 , 0.0500428 , -0.0287336 )
+colvars:   ( -0.00188496 , 0.0147059 , -0.0364957 )
+colvars:   ( 0.00253775 , 0.00658184 , -0.0603607 )
+colvars:   ( 0.0108361 , -0.0163394 , -0.0732713 )
+colvars:   ( 0.0045307 , -0.00108873 , -0.054472 )
+colvars:   ( 0.00354716 , 0.00572228 , -0.0699358 )
+colvars:   ( 0.00721959 , -0.0150628 , -0.0314815 )
+colvars:   ( 0.00865845 , -0.0217825 , -0.0223251 )
+colvars:   ( 0.0130911 , -0.0414988 , 0.00179469 )
+colvars:   ( 0.000524349 , 0.00174026 , -0.0140503 )
+colvars:   ( 0.000461675 , 0.00335719 , -0.0199455 )
+colvars:   ( -0.006573 , 0.0206883 , -0.000286565 )
+colvars:   ( -0.0148209 , 0.0446691 , 0.00756892 )
+colvars:   ( -0.0207535 , 0.058208 , 0.0286187 )
+colvars:   ( -0.0190089 , 0.0635556 , -0.0162928 )
+colvars:   ( -0.0227293 , 0.0755735 , -0.0177331 )
+colvars:   ( -0.016679 , 0.0724146 , -0.0833982 )
+colvars:   ( -0.0197255 , 0.0865432 , -0.102374 )
+colvars:   ( -0.00838973 , 0.0464281 , -0.0834677 )
+colvars:   ( -0.0185877 , 0.0668734 , -0.0355481 )
+colvars:   ( -0.0222577 , 0.0840866 , -0.0592078 )
+colvars:   ( -0.0242869 , 0.0929059 , -0.0693923 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 35.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: colvarmodule::end_of_step(), step = 35.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "main".
+colvars:   End of step for colvar "fitting".
+colvars: ----------------------------------------------------------------------
+colvars: Step 35, atoms_new_colvar_forces = { ( -6.88807360946587e-02 ,  3.03546174506848e-01 , -4.01748229755430e-01 ), (  1.38150532480894e-02 ,  3.19920050341430e-02 , -2.39936826947338e-01 ), ( -4.30059550048689e-02 ,  9.57958483467742e-02 ,  8.42381958230143e-02 ), ( -9.73074704360656e-02 ,  2.49684520874827e-01 ,  6.33713523707341e-02 ), ( -1.74201151791814e-02 ,  9.79823778111991e-02 , -1.71159035993790e-01 ), (  7.09667533396044e-02 , -1.84885894825296e-01 , -3.74547956787869e-02 ), (  8.56541917378938e-03 , -9.87326138352738e-02 ,  2.54722745980557e-01 ), ( -4.16147347248274e-02 ,  5.93856644975062e-02 ,  1.93055283348347e-01 ), (  6.64435907168653e-02 , -1.91869163125822e-01 ,  3.51002760286789e-02 ), (  1.13171124872205e-01 , -3.91614114049827e-01 ,  2.77372205308533e-01 ), (  2.42457448834941e-02 , -9.93070224567197e-02 ,  9.64972929017528e-02 ), (  2.64303690231682e-02 , -9.74191373119858e-02 ,  6.02170552240258e-02 ), (  1.21835519220548e-02 , -5.57655192466589e-02 ,  7.28270609870343e-02 ), (  1.23549210045000e-02 , -5.36090050053975e-02 ,  6.16449699320789e-02 ), (  5.35374003500274e-03 , -3.50695784504462e-02 ,  7.58525382532428e-02 ), ( -8.83570700232429e-03 ,  9.52850693697150e-03 ,  7.54942754737820e-02 ), ( -2.18803122140736e-03 , -2.87499821449636e-03 ,  4.04217065934371e-02 ), ( -5.87186847068819e-03 ,  9.73270279833237e-03 ,  3.60567731097607e-02 ), (  2.70837477367325e-03 , -1.32507681744094e-02 ,  1.97348271046725e-02 ), (  9.22027924498692e-03 , -2.25325482849989e-02 , -2.65269833710352e-02 ), (  8.81646329246599e-03 , -2.40909194584065e-02 , -1.48010224744675e-02 ), (  6.74794204665998e-03 , -1.38622651450867e-02 , -3.03233386338982e-02 ), (  1.51044276345387e-02 , -4.69383939076473e-02 , -1.84135275144506e-03 ), (  2.76913826852593e-02 , -8.87352085322907e-02 ,  7.75483897287110e-03 ), (  1.42956864003069e-02 , -4.70259579292682e-02 ,  9.05211661372034e-03 ), (  1.42754387286164e-02 , -4.41751623983651e-02 , -2.51675453633897e-03 ), (  9.22754823332049e-03 , -3.70929337651855e-02 ,  3.38126538002124e-02 ), ( -1.07854362508031e-03 , -1.50806771148120e-02 ,  7.66367273623761e-02 ), ( -3.89416842781478e-03 ,  4.28140636220418e-03 ,  3.29327218643407e-02 ), ( -5.96678550441178e-03 ,  1.13990052816781e-02 ,  3.03764693573409e-02 ), ( -7.38156070100469e-03 ,  1.80001190670400e-02 ,  2.13986614634107e-02 ), ( -1.63016928856876e-02 ,  5.20793173793131e-02 , -3.90783217966120e-03 ), ( -9.71679604441101e-03 ,  3.57549618897123e-02 , -2.18891358294395e-02 ), ( -1.37457928463725e-02 ,  5.00428092109121e-02 , -2.87336088867498e-02 ), ( -1.88496398780749e-03 ,  1.47059454600984e-02 , -3.64957084247095e-02 ), (  1.08361435000648e-02 , -1.63393854324177e-02 , -7.32712852290432e-02 ), (  4.53069842551564e-03 , -1.08873278149816e-03 , -5.44720111056568e-02 ), (  3.54715952514462e-03 ,  5.72228164961961e-03 , -6.99358433688927e-02 ), (  7.21959067154380e-03 , -1.50627862598159e-02 , -3.14814510290332e-02 ), (  1.30911314699056e-02 , -4.14987884092741e-02 ,  1.79469385094998e-03 ), (  5.24348506408816e-04 ,  1.74025786394995e-03 , -1.40502650952513e-02 ), (  4.61674806489519e-04 ,  3.35719489023764e-03 , -1.99454895684731e-02 ), ( -6.57300468365554e-03 ,  2.06883139076785e-02 , -2.86564847277578e-04 ), ( -2.07535322945683e-02 ,  5.82079798474097e-02 ,  2.86187002618328e-02 ), ( -1.90088824990835e-02 ,  6.35555827272412e-02 , -1.62928456142045e-02 ), ( -2.27293407292263e-02 ,  7.55735124075078e-02 , -1.77330614847094e-02 ), ( -1.66790254550069e-02 ,  7.24145550891492e-02 , -8.33982228687755e-02 ), ( -1.97254993582460e-02 ,  8.65431509733359e-02 , -1.02374417573546e-01 ), ( -8.38973467101070e-03 ,  4.64280970315202e-02 , -8.34677033511890e-02 ), ( -1.85876716559441e-02 ,  6.68734057428191e-02 , -3.55480668376697e-02 ), ( -2.42869446603211e-02 ,  9.29058765273728e-02 , -6.93922885498936e-02 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 35, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 35, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: getnumatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: Executing script function "cv_getnumatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: getnumactiveatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: Executing script function "cv_getnumactiveatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: getnumactiveatomgroups
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: Executing script function "cv_getnumactiveatomgroups"
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 36
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 36, atoms_ids[size = 51] = { 3, 13, 23, 33, 43, 53, 63, 73, 83, 98, 0, 5, 9, 10, 11, 15, 19, 20, 21, 25, 29, 30, 31, 35, 39, 40, 41, 45, 49, 50, 51, 55, 59, 60, 61, 65, 69, 70, 71, 75, 79, 80, 81, 85, 89, 90, 91, 92, 93, 96, 100 }
+colvars: Step 36, atoms_refcount[size = 51] = { 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2 }
+colvars: Step 36, atoms_masses[size = 51] = { 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011 }
+colvars: Step 36, atoms_charges[size = 51] = { -0.1, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, -0.62, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, -0.27 }
+colvars: Step 36, atoms_positions[size = 51] = { (  6.87960405041136e+00 , -6.11326767603932e-01 , -4.98831427460806e-01 ), (  6.02747530820641e+00 , -2.52820890808462e-01 ,  3.23863189075895e+00 ), (  5.12210967663333e+00 ,  3.51949582679000e+00 ,  2.84999622902058e+00 ), (  2.75552414248519e+00 ,  3.13301278498989e+00 , -7.69823983643876e-02 ), (  1.29172434640429e+00 ,  1.65185890499649e-01 ,  1.66208256397796e+00 ), (  9.14913692767033e-01 ,  1.98589676749277e+00 ,  5.05505415452094e+00 ), ( -1.45076077839070e+00 ,  4.47633011957852e+00 ,  3.41578430939674e+00 ), ( -3.82286114827542e+00 ,  1.79561675924995e+00 ,  1.99618321075264e+00 ), ( -3.66247706101863e+00 ,  6.34272909613138e-02 ,  5.46201921848079e+00 ), ( -4.79950128550455e+00 ,  3.27864412311331e+00 ,  7.20394064252680e+00 ), (  8.25217464544869e+00 ,  3.69221958155758e-02 , -6.78843503334926e-01 ), (  7.01230109825312e+00 , -2.08771896240021e+00 , -8.30893615702844e-01 ), (  6.10357970218918e+00 , -3.21686866991033e-01 ,  8.17848768221475e-01 ), (  4.93043530265216e+00 , -1.41663846400487e-01 ,  7.57775991108233e-01 ), (  6.77759207295793e+00 , -3.24605657141308e-01 ,  1.97880759089787e+00 ), (  7.11687159779290e+00 , -3.52274012343781e-01 ,  4.39441173957480e+00 ), (  5.24454811778643e+00 ,  1.05438813003332e+00 ,  3.34392818640015e+00 ), (  4.12474350519541e+00 ,  1.00251381174941e+00 ,  3.79966821082162e+00 ), (  5.82384634642754e+00 ,  2.24127818636718e+00 ,  2.96063624952601e+00 ), (  6.27056020488582e+00 ,  4.43011213449652e+00 ,  2.27828886695384e+00 ), (  3.85897010951837e+00 ,  3.62232745916840e+00 ,  2.00043419981679e+00 ), (  2.84796171629412e+00 ,  4.15801693262510e+00 ,  2.40897082492923e+00 ), (  3.89733307621969e+00 ,  3.14495982931050e+00 ,  7.76134445544478e-01 ), (  3.14025225749023e+00 ,  2.65721867759519e+00 , -1.52554895674406e+00 ), (  1.61115119898283e+00 ,  2.27059611629814e+00 ,  4.44392612632783e-01 ), (  4.28676388074995e-01 ,  2.61167917305116e+00 ,  4.25196493436307e-01 ), (  2.02399290495710e+00 ,  1.10973900825139e+00 ,  1.04124096557112e+00 ), (  2.09467021666479e+00 , -1.09528109816072e+00 ,  2.02995905011222e+00 ), (  5.69529133519056e-01 ,  6.22545808245189e-01 ,  2.93352477220501e+00 ), ( -6.07652484604558e-01 ,  3.58373824077312e-01 ,  3.21024332904820e+00 ), (  1.28765432802280e+00 ,  1.43060439592395e+00 ,  3.78331667884053e+00 ), (  2.04081245083353e+00 ,  2.77886654480213e+00 ,  5.72453850731404e+00 ), ( -3.55712677434051e-01 ,  2.89000982331657e+00 ,  4.92152589921071e+00 ), ( -1.11559572463807e+00 ,  3.07300254323846e+00 ,  5.89826551998046e+00 ), ( -5.20464387542566e-01 ,  3.47883260661645e+00 ,  3.72671317932189e+00 ), ( -7.75358318910477e-01 ,  5.47153553704757e+00 ,  2.48838704872224e+00 ), ( -2.75443038349857e+00 ,  3.92764860412772e+00 ,  2.72295756569176e+00 ), ( -3.79265383508450e+00 ,  4.60032649215763e+00 ,  2.80979834353215e+00 ), ( -2.71312910889599e+00 ,  2.65078383419146e+00 ,  2.34994882589010e+00 ), ( -3.34466927801878e+00 ,  9.02750424539248e-01 ,  7.71703437839784e-01 ), ( -4.27045625678108e+00 ,  1.02080382172400e+00 ,  3.24638445434956e+00 ), ( -5.42335067759256e+00 ,  7.20283988982482e-01 ,  3.36262977574835e+00 ), ( -3.35934410802697e+00 ,  7.13844953536181e-01 ,  4.17234104677064e+00 ), ( -2.33377676810806e+00 , -2.75203274913510e-01 ,  6.13304533363274e+00 ), ( -4.48893072463695e+00 ,  9.65099827389133e-01 ,  6.42599709055802e+00 ), ( -5.35209341374793e+00 ,  5.36256909713219e-01 ,  7.17960272686383e+00 ), ( -6.28526779976564e+00 ,  3.60220205158113e+00 ,  6.78561519394097e+00 ), ( -7.04166356746730e+00 ,  4.30187182470643e+00 ,  7.52189488204698e+00 ), ( -6.60576072050366e+00 ,  3.17528103171988e+00 ,  5.56425589688531e+00 ), ( -4.11677132774871e+00 ,  2.25308425813436e+00 ,  6.42592224633809e+00 ), ( -4.00404855626915e+00 ,  4.62566455159042e+00 ,  7.28513526460300e+00 ) }
+colvars: Step 36, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 36, atom_groups_ids[size = 0] = 
+colvars: Step 36, atom_groups_refcount[size = 0] = 
+colvars: Step 36, atom_groups_masses[size = 0] = 
+colvars: Step 36, atom_groups_charges[size = 0] = 
+colvars: Step 36, atom_groups_coms[size = 0] = 
+colvars: Step 36, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 36, volmaps_ids[size = 0] = 
+colvars: Step 36, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 36
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   [3/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = fitting, cvc = 0
+colvars:   [2/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = main, cvc = 0
+colvars:   Calculating colvar "main", components 0 through 1.
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar "fitting", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:     Colvar component no. 1 within colvar "main" has value (  6.87960405041136e+00 , -6.11326767603932e-01 , -4.98831427460806e-01 ,  6.02747530820641e+00 , -2.52820890808462e-01 ,  3.23863189075895e+00 ,  5.12210967663333e+00 ,  3.51949582679000e+00 ,  2.84999622902058e+00 ,  2.75552414248519e+00 ,  3.13301278498989e+00 , -7.69823983643876e-02 ,  1.29172434640429e+00 ,  1.65185890499649e-01 ,  1.66208256397796e+00 ,  9.14913692767033e-01 ,  1.98589676749277e+00 ,  5.05505415452094e+00 , -1.45076077839070e+00 ,  4.47633011957852e+00 ,  3.41578430939674e+00 , -3.82286114827542e+00 ,  1.79561675924995e+00 ,  1.99618321075264e+00 , -3.66247706101863e+00 ,  6.34272909613138e-02 ,  5.46201921848079e+00 , -4.79950128550455e+00 ,  3.27864412311331e+00 ,  7.20394064252680e+00 ).
+colvars:   Calculating gradients of colvar "main".
+colvars:     Colvar component no. 1 within colvar "one" has value (  9.99706901952671e-01 ,  1.49283570956245e-02 ,  1.26183883681986e-02 , -1.42839286474993e-02 ).
+colvars:     Done calculating gradients of colvar "main".
+colvars:   Calculating gradients of colvar "one".
+colvars:     Calculating fit gradients.
+colvars:   Done calculating colvar "main".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Colvar component no. 1 within colvar "fitting" has value (  8.25217464544869e+00 ,  3.69221958155758e-02 , -6.78843503334926e-01 ,  6.87960405041136e+00 , -6.11326767603932e-01 , -4.98831427460806e-01 ,  7.01230109825312e+00 , -2.08771896240021e+00 , -8.30893615702844e-01 ,  6.10357970218918e+00 , -3.21686866991033e-01 ,  8.17848768221475e-01 ,  4.93043530265216e+00 , -1.41663846400487e-01 ,  7.57775991108233e-01 ,  6.77759207295793e+00 , -3.24605657141308e-01 ,  1.97880759089787e+00 ,  6.02747530820641e+00 , -2.52820890808462e-01 ,  3.23863189075895e+00 ,  7.11687159779290e+00 , -3.52274012343781e-01 ,  4.39441173957480e+00 ,  5.24454811778643e+00 ,  1.05438813003332e+00 ,  3.34392818640015e+00 ,  4.12474350519541e+00 ,  1.00251381174941e+00 ,  3.79966821082162e+00 ,  5.82384634642754e+00 ,  2.24127818636718e+00 ,  2.96063624952601e+00 ,  5.12210967663333e+00 ,  3.51949582679000e+00 ,  2.84999622902058e+00 ,  6.27056020488582e+00 ,  4.43011213449652e+00 ,  2.27828886695384e+00 ,  3.85897010951837e+00 ,  3.62232745916840e+00 ,  2.00043419981679e+00 ,  2.84796171629412e+00 ,  4.15801693262510e+00 ,  2.40897082492923e+00 ,  3.89733307621969e+00 ,  3.14495982931050e+00 ,  7.76134445544478e-01 ,  2.75552414248519e+00 ,  3.13301278498989e+00 , -7.69823983643876e-02 ,  3.14025225749023e+00 ,  2.65721867759519e+00 , -1.52554895674406e+00 ,  1.61115119898283e+00 ,  2.27059611629814e+00 ,  4.44392612632783e-01 ,  4.28676388074995e-01 ,  2.61167917305116e+00 ,  4.25196493436307e-01 ,  2.02399290495710e+00 ,  1.10973900825139e+00 ,  1.04124096557112e+00 ,  1.29172434640429e+00 ,  1.65185890499649e-01 ,  1.66208256397796e+00 ,  2.09467021666479e+00 , -1.09528109816072e+00 ,  2.02995905011222e+00 ,  5.69529133519056e-01 ,  6.22545808245189e-01 ,  2.93352477220501e+00 , -6.07652484604558e-01 ,  3.58373824077312e-01 ,  3.21024332904820e+00 ,  1.28765432802280e+00 ,  1.43060439592395e+00 ,  3.78331667884053e+00 ,  9.14913692767033e-01 ,  1.98589676749277e+00 ,  5.05505415452094e+00 ,  2.04081245083353e+00 ,  2.77886654480213e+00 ,  5.72453850731404e+00 , -3.55712677434051e-01 ,  2.89000982331657e+00 ,  4.92152589921071e+00 , -1.11559572463807e+00 ,  3.07300254323846e+00 ,  5.89826551998046e+00 , -5.20464387542566e-01 ,  3.47883260661645e+00 ,  3.72671317932189e+00 , -1.45076077839070e+00 ,  4.47633011957852e+00 ,  3.41578430939674e+00 , -7.75358318910477e-01 ,  5.47153553704757e+00 ,  2.48838704872224e+00 , -2.75443038349857e+00 ,  3.92764860412772e+00 ,  2.72295756569176e+00 , -3.79265383508450e+00 ,  4.60032649215763e+00 ,  2.80979834353215e+00 , -2.71312910889599e+00 ,  2.65078383419146e+00 ,  2.34994882589010e+00 , -3.82286114827542e+00 ,  1.79561675924995e+00 ,  1.99618321075264e+00 , -3.34466927801878e+00 ,  9.02750424539248e-01 ,  7.71703437839784e-01 , -4.27045625678108e+00 ,  1.02080382172400e+00 ,  3.24638445434956e+00 , -5.42335067759256e+00 ,  7.20283988982482e-01 ,  3.36262977574835e+00 , -3.35934410802697e+00 ,  7.13844953536181e-01 ,  4.17234104677064e+00 , -3.66247706101863e+00 ,  6.34272909613138e-02 ,  5.46201921848079e+00 , -2.33377676810806e+00 , -2.75203274913510e-01 ,  6.13304533363274e+00 , -4.48893072463695e+00 ,  9.65099827389133e-01 ,  6.42599709055802e+00 , -5.35209341374793e+00 ,  5.36256909713219e-01 ,  7.17960272686383e+00 , -6.28526779976564e+00 ,  3.60220205158113e+00 ,  6.78561519394097e+00 , -7.04166356746730e+00 ,  4.30187182470643e+00 ,  7.52189488204698e+00 , -6.60576072050366e+00 ,  3.17528103171988e+00 ,  5.56425589688531e+00 , -4.11677132774871e+00 ,  2.25308425813436e+00 ,  6.42592224633809e+00 , -4.79950128550455e+00 ,  3.27864412311331e+00 ,  7.20394064252680e+00 , -4.00404855626915e+00 ,  4.62566455159042e+00 ,  7.28513526460300e+00 ).
+colvars:   Calculating gradients of colvar "fitting".
+colvars:     Done calculating gradients of colvar "fitting".
+colvars:   Done calculating colvar "fitting".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value (  9.99706901952671e-01 ,  1.49283570956245e-02 ,  1.26183883681986e-02 , -1.42839286474993e-02 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "main"'s properties.
+colvars:   Colvar "main" has value (  6.87960405041136e+00 , -6.11326767603932e-01 , -4.98831427460806e-01 ,  6.02747530820641e+00 , -2.52820890808462e-01 ,  3.23863189075895e+00 ,  5.12210967663333e+00 ,  3.51949582679000e+00 ,  2.84999622902058e+00 ,  2.75552414248519e+00 ,  3.13301278498989e+00 , -7.69823983643876e-02 ,  1.29172434640429e+00 ,  1.65185890499649e-01 ,  1.66208256397796e+00 ,  9.14913692767033e-01 ,  1.98589676749277e+00 ,  5.05505415452094e+00 , -1.45076077839070e+00 ,  4.47633011957852e+00 ,  3.41578430939674e+00 , -3.82286114827542e+00 ,  1.79561675924995e+00 ,  1.99618321075264e+00 , -3.66247706101863e+00 ,  6.34272909613138e-02 ,  5.46201921848079e+00 , -4.79950128550455e+00 ,  3.27864412311331e+00 ,  7.20394064252680e+00 ).
+colvars:   Done calculating colvar "main"'s properties.
+colvars:   Calculating colvar "fitting"'s properties.
+colvars:   Colvar "fitting" has value (  8.25217464544869e+00 ,  3.69221958155758e-02 , -6.78843503334926e-01 ,  6.87960405041136e+00 , -6.11326767603932e-01 , -4.98831427460806e-01 ,  7.01230109825312e+00 , -2.08771896240021e+00 , -8.30893615702844e-01 ,  6.10357970218918e+00 , -3.21686866991033e-01 ,  8.17848768221475e-01 ,  4.93043530265216e+00 , -1.41663846400487e-01 ,  7.57775991108233e-01 ,  6.77759207295793e+00 , -3.24605657141308e-01 ,  1.97880759089787e+00 ,  6.02747530820641e+00 , -2.52820890808462e-01 ,  3.23863189075895e+00 ,  7.11687159779290e+00 , -3.52274012343781e-01 ,  4.39441173957480e+00 ,  5.24454811778643e+00 ,  1.05438813003332e+00 ,  3.34392818640015e+00 ,  4.12474350519541e+00 ,  1.00251381174941e+00 ,  3.79966821082162e+00 ,  5.82384634642754e+00 ,  2.24127818636718e+00 ,  2.96063624952601e+00 ,  5.12210967663333e+00 ,  3.51949582679000e+00 ,  2.84999622902058e+00 ,  6.27056020488582e+00 ,  4.43011213449652e+00 ,  2.27828886695384e+00 ,  3.85897010951837e+00 ,  3.62232745916840e+00 ,  2.00043419981679e+00 ,  2.84796171629412e+00 ,  4.15801693262510e+00 ,  2.40897082492923e+00 ,  3.89733307621969e+00 ,  3.14495982931050e+00 ,  7.76134445544478e-01 ,  2.75552414248519e+00 ,  3.13301278498989e+00 , -7.69823983643876e-02 ,  3.14025225749023e+00 ,  2.65721867759519e+00 , -1.52554895674406e+00 ,  1.61115119898283e+00 ,  2.27059611629814e+00 ,  4.44392612632783e-01 ,  4.28676388074995e-01 ,  2.61167917305116e+00 ,  4.25196493436307e-01 ,  2.02399290495710e+00 ,  1.10973900825139e+00 ,  1.04124096557112e+00 ,  1.29172434640429e+00 ,  1.65185890499649e-01 ,  1.66208256397796e+00 ,  2.09467021666479e+00 , -1.09528109816072e+00 ,  2.02995905011222e+00 ,  5.69529133519056e-01 ,  6.22545808245189e-01 ,  2.93352477220501e+00 , -6.07652484604558e-01 ,  3.58373824077312e-01 ,  3.21024332904820e+00 ,  1.28765432802280e+00 ,  1.43060439592395e+00 ,  3.78331667884053e+00 ,  9.14913692767033e-01 ,  1.98589676749277e+00 ,  5.05505415452094e+00 ,  2.04081245083353e+00 ,  2.77886654480213e+00 ,  5.72453850731404e+00 , -3.55712677434051e-01 ,  2.89000982331657e+00 ,  4.92152589921071e+00 , -1.11559572463807e+00 ,  3.07300254323846e+00 ,  5.89826551998046e+00 , -5.20464387542566e-01 ,  3.47883260661645e+00 ,  3.72671317932189e+00 , -1.45076077839070e+00 ,  4.47633011957852e+00 ,  3.41578430939674e+00 , -7.75358318910477e-01 ,  5.47153553704757e+00 ,  2.48838704872224e+00 , -2.75443038349857e+00 ,  3.92764860412772e+00 ,  2.72295756569176e+00 , -3.79265383508450e+00 ,  4.60032649215763e+00 ,  2.80979834353215e+00 , -2.71312910889599e+00 ,  2.65078383419146e+00 ,  2.34994882589010e+00 , -3.82286114827542e+00 ,  1.79561675924995e+00 ,  1.99618321075264e+00 , -3.34466927801878e+00 ,  9.02750424539248e-01 ,  7.71703437839784e-01 , -4.27045625678108e+00 ,  1.02080382172400e+00 ,  3.24638445434956e+00 , -5.42335067759256e+00 ,  7.20283988982482e-01 ,  3.36262977574835e+00 , -3.35934410802697e+00 ,  7.13844953536181e-01 ,  4.17234104677064e+00 , -3.66247706101863e+00 ,  6.34272909613138e-02 ,  5.46201921848079e+00 , -2.33377676810806e+00 , -2.75203274913510e-01 ,  6.13304533363274e+00 , -4.48893072463695e+00 ,  9.65099827389133e-01 ,  6.42599709055802e+00 , -5.35209341374793e+00 ,  5.36256909713219e-01 ,  7.17960272686383e+00 , -6.28526779976564e+00 ,  3.60220205158113e+00 ,  6.78561519394097e+00 , -7.04166356746730e+00 ,  4.30187182470643e+00 ,  7.52189488204698e+00 , -6.60576072050366e+00 ,  3.17528103171988e+00 ,  5.56425589688531e+00 , -4.11677132774871e+00 ,  2.25308425813436e+00 ,  6.42592224633809e+00 , -4.79950128550455e+00 ,  3.27864412311331e+00 ,  7.20394064252680e+00 , -4.00404855626915e+00 ,  4.62566455159042e+00 ,  7.28513526460300e+00 ).
+colvars:   Done calculating colvar "fitting"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( -0.215512 , 17.1814 , 17.2553 , 18.1165 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( -0.215512 , 17.1814 , 17.2553 , 18.1165 ) to colvar "one".
+colvars: Adding total bias energy: 11.515
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "main".
+colvars:   Done updating colvar "main".
+colvars:   Updating colvar "fitting".
+colvars:   Done updating colvar "fitting".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( -0.215512 , 17.1814 , 17.2553 , 18.1165 )
+colvars:   Applying force on main group :
+colvars:   ( -0.0885123 , 0.3855 , -0.485612 )
+colvars:   ( 0.0167021 , 0.0399823 , -0.309526 )
+colvars:   ( -0.0472429 , 0.10679 , 0.0930085 )
+colvars:   ( -0.117266 , 0.310885 , 0.0678334 )
+colvars:   ( -0.0203634 , 0.119033 , -0.219706 )
+colvars:   ( 0.0844161 , -0.225931 , -0.0412367 )
+colvars:   ( 0.00591321 , -0.105243 , 0.315324 )
+colvars:   ( -0.0504294 , 0.0813694 , 0.215382 )
+colvars:   ( 0.0813332 , -0.23659 , 0.0275681 )
+colvars:   ( 0.135449 , -0.475794 , 0.336965 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.024254 , -0.0992689 , 0.096539 )
+colvars:   ( 0.0197298 , -0.0819484 , 0.0834884 )
+colvars:   ( 0.0264483 , -0.097391 , 0.0602835 )
+colvars:   ( 0.0121831 , -0.0557474 , 0.0728681 )
+colvars:   ( 0.0123568 , -0.0535904 , 0.0616774 )
+colvars:   ( 0.00534513 , -0.0350605 , 0.0758953 )
+colvars:   ( -0.00275044 , -0.00816139 , 0.0695047 )
+colvars:   ( -0.00885998 , 0.00951947 , 0.0755337 )
+colvars:   ( -0.00219812 , -0.00287996 , 0.0404562 )
+colvars:   ( -0.00588527 , 0.00972532 , 0.0360789 )
+colvars:   ( 0.00270785 , -0.0132566 , 0.0197838 )
+colvars:   ( 0.00416873 , -0.0109771 , -0.00861765 )
+colvars:   ( 0.00923616 , -0.0225432 , -0.0264573 )
+colvars:   ( 0.00882942 , -0.0240931 , -0.0147578 )
+colvars:   ( 0.00676159 , -0.0138681 , -0.0302871 )
+colvars:   ( 0.0151218 , -0.04693 , -0.00179794 )
+colvars:   ( 0.0198203 , -0.060988 , -0.00452557 )
+colvars:   ( 0.0277208 , -0.0887079 , 0.00779627 )
+colvars:   ( 0.0143099 , -0.0470099 , 0.00906924 )
+colvars:   ( 0.0142918 , -0.0441588 , -0.00250819 )
+colvars:   ( 0.00923122 , -0.0370776 , 0.0338234 )
+colvars:   ( 0.00299343 , -0.0210397 , 0.0483238 )
+colvars:   ( -0.00109479 , -0.0150664 , 0.0766277 )
+colvars:   ( -0.00390501 , 0.00428529 , 0.03292 )
+colvars:   ( -0.00597951 , 0.011403 , 0.030351 )
+colvars:   ( -0.00739394 , 0.017995 , 0.0213951 )
+colvars:   ( -0.0133489 , 0.040877 , 0.00386976 )
+colvars:   ( -0.0163189 , 0.0520555 , -0.00390245 )
+colvars:   ( -0.00972332 , 0.0357402 , -0.0218966 )
+colvars:   ( -0.0137555 , 0.0500244 , -0.0287523 )
+colvars:   ( -0.00187988 , 0.0146958 , -0.036491 )
+colvars:   ( 0.0025524 , 0.00657329 , -0.0603553 )
+colvars:   ( 0.0108626 , -0.0163435 , -0.0732493 )
+colvars:   ( 0.00454631 , -0.00109 , -0.0544802 )
+colvars:   ( 0.00356466 , 0.00571885 , -0.069951 )
+colvars:   ( 0.00723365 , -0.0150553 , -0.0314941 )
+colvars:   ( 0.00867222 , -0.0217679 , -0.0223513 )
+colvars:   ( 0.0131051 , -0.0414742 , 0.00176882 )
+colvars:   ( 0.00052738 , 0.00174973 , -0.0140929 )
+colvars:   ( 0.000465716 , 0.00336837 , -0.0199988 )
+colvars:   ( -0.00658054 , 0.0206913 , -0.000331446 )
+colvars:   ( -0.0148392 , 0.0446663 , 0.00750948 )
+colvars:   ( -0.0207825 , 0.0582009 , 0.0285594 )
+colvars:   ( -0.0190272 , 0.0635436 , -0.0163543 )
+colvars:   ( -0.0227516 , 0.0755598 , -0.0178078 )
+colvars:   ( -0.0166815 , 0.0723904 , -0.0834461 )
+colvars:   ( -0.0197277 , 0.0865125 , -0.102425 )
+colvars:   ( -0.008383 , 0.0464138 , -0.0835108 )
+colvars:   ( -0.0186016 , 0.0668552 , -0.0355964 )
+colvars:   ( -0.0222711 , 0.0840595 , -0.0592566 )
+colvars:   ( -0.0243005 , 0.0928707 , -0.0694273 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 36.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: colvarmodule::end_of_step(), step = 36.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "main".
+colvars:   End of step for colvar "fitting".
+colvars: ----------------------------------------------------------------------
+colvars: Step 36, atoms_new_colvar_forces = { ( -6.87825515010303e-02 ,  3.03551175854197e-01 , -4.02123591707848e-01 ), (  1.39516159518602e-02 ,  3.18209001221919e-02 , -2.40021075355466e-01 ), ( -4.30741931969210e-02 ,  9.58131187992768e-02 ,  8.43908110464438e-02 ), ( -9.74454677719412e-02 ,  2.49896651123009e-01 ,  6.33078221622214e-02 ), ( -1.73699557572936e-02 ,  9.79928227747052e-02 , -1.71382115313688e-01 ), (  7.10671728779810e-02 , -1.85053619004943e-01 , -3.73669781672520e-02 ), (  8.46560683046813e-03 , -9.86698209726457e-02 ,  2.54968457116350e-01 ), ( -4.17572287925472e-02 ,  5.96014738190170e-02 ,  1.93030343635103e-01 ), (  6.64939874414992e-02 , -1.91924129005421e-01 ,  3.50776228827207e-02 ), (  1.13178124270782e-01 , -3.91734979956620e-01 ,  2.77708435582396e-01 ), (  2.42540016505370e-02 , -9.92689443102836e-02 ,  9.65390072894103e-02 ), (  2.64483115922368e-02 , -9.73909658951079e-02 ,  6.02835162651833e-02 ), (  1.21830809877308e-02 , -5.57474384223472e-02 ,  7.28680948982734e-02 ), (  1.23567667227087e-02 , -5.35903711954581e-02 ,  6.16773865701318e-02 ), (  5.34512949395850e-03 , -3.50605336726781e-02 ,  7.58953439322043e-02 ), ( -8.85997764673842e-03 ,  9.51947116101915e-03 ,  7.55337438274854e-02 ), ( -2.19811885413009e-03 , -2.87995808817898e-03 ,  4.04561704955643e-02 ), ( -5.88526593724565e-03 ,  9.72531991195741e-03 ,  3.60789200428813e-02 ), (  2.70785417124688e-03 , -1.32566301520370e-02 ,  1.97838389513108e-02 ), (  9.23615813287942e-03 , -2.25432107077569e-02 , -2.64573206711712e-02 ), (  8.82941764911573e-03 , -2.40931117783055e-02 , -1.47578476036868e-02 ), (  6.76159384954824e-03 , -1.38680730198555e-02 , -3.02871414148130e-02 ), (  1.51218095131350e-02 , -4.69300222271671e-02 , -1.79794353022244e-03 ), (  2.77208071616533e-02 , -8.87078872996009e-02 ,  7.79627322118805e-03 ), (  1.43098597663197e-02 , -4.70098544163797e-02 ,  9.06924461340024e-03 ), (  1.42917926844773e-02 , -4.41588435488001e-02 , -2.50818581251334e-03 ), (  9.23122439443108e-03 , -3.70775907849662e-02 ,  3.38233725284600e-02 ), ( -1.09478835120119e-03 , -1.50664198922653e-02 ,  7.66276922034177e-02 ), ( -3.90500816429111e-03 ,  4.28528625123975e-03 ,  3.29200157247979e-02 ), ( -5.97950807729432e-03 ,  1.14030284170730e-02 ,  3.03510423802199e-02 ), ( -7.39394176377097e-03 ,  1.79949563178355e-02 ,  2.13950536392084e-02 ), ( -1.63189362527715e-02 ,  5.20555115448216e-02 , -3.90244624481996e-03 ), ( -9.72332312549997e-03 ,  3.57401858757540e-02 , -2.18966122390077e-02 ), ( -1.37555195126383e-02 ,  5.00244400005668e-02 , -2.87523394191009e-02 ), ( -1.87987996734087e-03 ,  1.46958439822277e-02 , -3.64909585650040e-02 ), (  1.08626211982598e-02 , -1.63434687790130e-02 , -7.32493095287909e-02 ), (  4.54630977618068e-03 , -1.09000456952993e-03 , -5.44802162169457e-02 ), (  3.56465799952969e-03 ,  5.71884565694859e-03 , -6.99510120052419e-02 ), (  7.23365133628510e-03 , -1.50553158520898e-02 , -3.14940893290122e-02 ), (  1.31050916705081e-02 , -4.14742340010639e-02 ,  1.76882071273220e-03 ), (  5.27380256966284e-04 ,  1.74973163386151e-03 , -1.40928889578658e-02 ), (  4.65715758364312e-04 ,  3.36837393393763e-03 , -1.99988030791925e-02 ), ( -6.58053681650213e-03 ,  2.06913214588559e-02 , -3.31446169875400e-04 ), ( -2.07825151365776e-02 ,  5.82009297448728e-02 ,  2.85593613051498e-02 ), ( -1.90271656243260e-02 ,  6.35436180091860e-02 , -1.63543335215463e-02 ), ( -2.27515526488476e-02 ,  7.55598273573979e-02 , -1.78077907924694e-02 ), ( -1.66815106120319e-02 ,  7.23904387415432e-02 , -8.34460512800944e-02 ), ( -1.97276671460812e-02 ,  8.65124958483397e-02 , -1.02425344852602e-01 ), ( -8.38299757725756e-03 ,  4.64137645103610e-02 , -8.35108075184975e-02 ), ( -1.86016314754188e-02 ,  6.68552036549514e-02 , -3.55964346198361e-02 ), ( -2.43005014289643e-02 ,  9.28706910473661e-02 , -6.94273071096894e-02 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 36, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 36, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: getnumatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: Executing script function "cv_getnumatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: getnumactiveatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: Executing script function "cv_getnumactiveatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: getnumactiveatomgroups
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: Executing script function "cv_getnumactiveatomgroups"
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 37
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 37, atoms_ids[size = 51] = { 3, 13, 23, 33, 43, 53, 63, 73, 83, 98, 0, 5, 9, 10, 11, 15, 19, 20, 21, 25, 29, 30, 31, 35, 39, 40, 41, 45, 49, 50, 51, 55, 59, 60, 61, 65, 69, 70, 71, 75, 79, 80, 81, 85, 89, 90, 91, 92, 93, 96, 100 }
+colvars: Step 37, atoms_refcount[size = 51] = { 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2 }
+colvars: Step 37, atoms_masses[size = 51] = { 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011 }
+colvars: Step 37, atoms_charges[size = 51] = { -0.1, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, -0.62, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, -0.27 }
+colvars: Step 37, atoms_positions[size = 51] = { (  6.87764039562635e+00 , -6.13039623935818e-01 , -4.93418615171616e-01 ), (  6.02851186400459e+00 , -2.54435198438978e-01 ,  3.25102349614165e+00 ), (  5.12150674573125e+00 ,  3.51483194082434e+00 ,  2.84545181159567e+00 ), (  2.75151166136377e+00 ,  3.14540216276767e+00 , -8.11517568588423e-02 ), (  1.29753518879670e+00 ,  1.66772307296446e-01 ,  1.66231666627899e+00 ), (  9.19169465945246e-01 ,  1.98865620676103e+00 ,  5.05971586890552e+00 ), ( -1.45325678576191e+00 ,  4.47756802299590e+00 ,  3.41254980220807e+00 ), ( -3.82534589607282e+00 ,  1.78815485009757e+00 ,  1.99251483642297e+00 ), ( -3.66199545735369e+00 ,  6.03753664064925e-02 ,  5.45456574948844e+00 ), ( -4.79578085552801e+00 ,  3.27443300712988e+00 ,  7.19510333931396e+00 ), (  8.24325423950952e+00 ,  3.53606340058551e-02 , -6.74071896755363e-01 ), (  7.01595064911501e+00 , -2.09226237248072e+00 , -8.23713639498105e-01 ), (  6.10178478736824e+00 , -3.17827591276146e-01 ,  8.15561834792714e-01 ), (  4.92454287699673e+00 , -1.41133925883134e-01 ,  7.59991434056255e-01 ), (  6.77212219464218e+00 , -3.26924062641870e-01 ,  1.97811919324091e+00 ), (  7.11333468146805e+00 , -3.55414334664625e-01 ,  4.39876800744377e+00 ), (  5.24059650966949e+00 ,  1.05404297790640e+00 ,  3.34292215620563e+00 ), (  4.12154496225479e+00 ,  1.00327718001658e+00 ,  3.80833594784917e+00 ), (  5.82111179018167e+00 ,  2.24205658805729e+00 ,  2.95850617757519e+00 ), (  6.26411755216551e+00 ,  4.42376279489110e+00 ,  2.27791119712875e+00 ), (  3.86021045959326e+00 ,  3.61935888194486e+00 ,  1.99763722264245e+00 ), (  2.85315448267103e+00 ,  4.15612389498969e+00 ,  2.40585364632631e+00 ), (  3.89762635840233e+00 ,  3.13679868389266e+00 ,  7.82251857626469e-01 ), (  3.14335535376885e+00 ,  2.65955031448199e+00 , -1.51966823623054e+00 ), (  1.62632476565743e+00 ,  2.28023184217949e+00 ,  4.51375776136553e-01 ), (  4.31189985778254e-01 ,  2.61083924649072e+00 ,  4.19169024746188e-01 ), (  2.01981272765406e+00 ,  1.10908349476627e+00 ,  1.03619842713248e+00 ), (  2.09593922434932e+00 , -1.09517162307366e+00 ,  2.02627695012513e+00 ), (  5.68648106130872e-01 ,  6.26752875040433e-01 ,  2.93206632718867e+00 ), ( -6.10998899499222e-01 ,  3.58403709929558e-01 ,  3.21417245612843e+00 ), (  1.28959552061232e+00 ,  1.43485975951110e+00 ,  3.78600759733201e+00 ), (  2.03469278079062e+00 ,  2.78222097271587e+00 ,  5.72487648907329e+00 ), ( -3.53783966258116e-01 ,  2.88798100868500e+00 ,  4.91829761919159e+00 ), ( -1.11559807686627e+00 ,  3.07334009617371e+00 ,  5.89932024892110e+00 ), ( -5.14618236723049e-01 ,  3.47090982261960e+00 ,  3.71805939963806e+00 ), ( -7.78897366273473e-01 ,  5.47909401918027e+00 ,  2.48909074021990e+00 ), ( -2.75548750283942e+00 ,  3.92515606943749e+00 ,  2.71844784341367e+00 ), ( -3.79004282585256e+00 ,  4.60508859241757e+00 ,  2.80749269823150e+00 ), ( -2.71545289700286e+00 ,  2.65396366733235e+00 ,  2.34721559722457e+00 ), ( -3.34173659956129e+00 ,  9.09242156894625e-01 ,  7.66376749024157e-01 ), ( -4.27463635076915e+00 ,  1.01855272127941e+00 ,  3.24215827961337e+00 ), ( -5.41656294035798e+00 ,  7.14405138192751e-01 ,  3.36693402158753e+00 ), ( -3.35601110578621e+00 ,  7.08982263935927e-01 ,  4.17614644200216e+00 ), ( -2.32477219663652e+00 , -2.67799335468032e-01 ,  6.13612947330242e+00 ), ( -4.48662567056949e+00 ,  9.74341110344997e-01 ,  6.42581921785737e+00 ), ( -5.35192634835997e+00 ,  5.29009862298980e-01 ,  7.17548197632397e+00 ), ( -6.27858144860994e+00 ,  3.60027175877739e+00 ,  6.79496390448224e+00 ), ( -7.04702908508777e+00 ,  4.30002272437194e+00 ,  7.52014167082679e+00 ), ( -6.60462930316152e+00 ,  3.17780650929998e+00 ,  5.56735921475797e+00 ), ( -4.12105625702076e+00 ,  2.25286072278065e+00 ,  6.42932006136343e+00 ), ( -4.00464293001050e+00 ,  4.63648260149376e+00 ,  7.28600629551502e+00 ) }
+colvars: Step 37, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 37, atom_groups_ids[size = 0] = 
+colvars: Step 37, atom_groups_refcount[size = 0] = 
+colvars: Step 37, atom_groups_masses[size = 0] = 
+colvars: Step 37, atom_groups_charges[size = 0] = 
+colvars: Step 37, atom_groups_coms[size = 0] = 
+colvars: Step 37, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 37, volmaps_ids[size = 0] = 
+colvars: Step 37, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 37
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   [3/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = fitting, cvc = 0
+colvars:   Calculating colvar "fitting", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   [1/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = main, cvc = 0
+colvars:   Calculating colvar "main", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:     Colvar component no. 1 within colvar "one" has value (  9.99714865026614e-01 ,  1.48066563993706e-02 ,  1.23507319905549e-02 , -1.40858436164589e-02 ).
+colvars:   Calculating gradients of colvar "one".
+colvars:     Calculating fit gradients.
+colvars:     Colvar component no. 1 within colvar "main" has value (  6.87764039562635e+00 , -6.13039623935818e-01 , -4.93418615171616e-01 ,  6.02851186400459e+00 , -2.54435198438978e-01 ,  3.25102349614165e+00 ,  5.12150674573125e+00 ,  3.51483194082434e+00 ,  2.84545181159567e+00 ,  2.75151166136377e+00 ,  3.14540216276767e+00 , -8.11517568588423e-02 ,  1.29753518879670e+00 ,  1.66772307296446e-01 ,  1.66231666627899e+00 ,  9.19169465945246e-01 ,  1.98865620676103e+00 ,  5.05971586890552e+00 , -1.45325678576191e+00 ,  4.47756802299590e+00 ,  3.41254980220807e+00 , -3.82534589607282e+00 ,  1.78815485009757e+00 ,  1.99251483642297e+00 , -3.66199545735369e+00 ,  6.03753664064925e-02 ,  5.45456574948844e+00 , -4.79578085552801e+00 ,  3.27443300712988e+00 ,  7.19510333931396e+00 ).
+colvars:   Calculating gradients of colvar "main".
+colvars:     Done calculating gradients of colvar "main".
+colvars:     ( 0 , 0 , 0 )
+colvars:     Colvar component no. 1 within colvar "fitting" has value (  8.24325423950952e+00 ,  3.53606340058551e-02 , -6.74071896755363e-01 ,  6.87764039562635e+00 , -6.13039623935818e-01 , -4.93418615171616e-01 ,  7.01595064911501e+00 , -2.09226237248072e+00 , -8.23713639498105e-01 ,  6.10178478736824e+00 , -3.17827591276146e-01 ,  8.15561834792714e-01 ,  4.92454287699673e+00 , -1.41133925883134e-01 ,  7.59991434056255e-01 ,  6.77212219464218e+00 , -3.26924062641870e-01 ,  1.97811919324091e+00 ,  6.02851186400459e+00 , -2.54435198438978e-01 ,  3.25102349614165e+00 ,  7.11333468146805e+00 , -3.55414334664625e-01 ,  4.39876800744377e+00 ,  5.24059650966949e+00 ,  1.05404297790640e+00 ,  3.34292215620563e+00 ,  4.12154496225479e+00 ,  1.00327718001658e+00 ,  3.80833594784917e+00 ,  5.82111179018167e+00 ,  2.24205658805729e+00 ,  2.95850617757519e+00 ,  5.12150674573125e+00 ,  3.51483194082434e+00 ,  2.84545181159567e+00 ,  6.26411755216551e+00 ,  4.42376279489110e+00 ,  2.27791119712875e+00 ,  3.86021045959326e+00 ,  3.61935888194486e+00 ,  1.99763722264245e+00 ,  2.85315448267103e+00 ,  4.15612389498969e+00 ,  2.40585364632631e+00 ,  3.89762635840233e+00 ,  3.13679868389266e+00 ,  7.82251857626469e-01 ,  2.75151166136377e+00 ,  3.14540216276767e+00 , -8.11517568588423e-02 ,  3.14335535376885e+00 ,  2.65955031448199e+00 , -1.51966823623054e+00 ,  1.62632476565743e+00 ,  2.28023184217949e+00 ,  4.51375776136553e-01 ,  4.31189985778254e-01 ,  2.61083924649072e+00 ,  4.19169024746188e-01 ,  2.01981272765406e+00 ,  1.10908349476627e+00 ,  1.03619842713248e+00 ,  1.29753518879670e+00 ,  1.66772307296446e-01 ,  1.66231666627899e+00 ,  2.09593922434932e+00 , -1.09517162307366e+00 ,  2.02627695012513e+00 ,  5.68648106130872e-01 ,  6.26752875040433e-01 ,  2.93206632718867e+00 , -6.10998899499222e-01 ,  3.58403709929558e-01 ,  3.21417245612843e+00 ,  1.28959552061232e+00 ,  1.43485975951110e+00 ,  3.78600759733201e+00 ,  9.19169465945246e-01 ,  1.98865620676103e+00 ,  5.05971586890552e+00 ,  2.03469278079062e+00 ,  2.78222097271587e+00 ,  5.72487648907329e+00 , -3.53783966258116e-01 ,  2.88798100868500e+00 ,  4.91829761919159e+00 , -1.11559807686627e+00 ,  3.07334009617371e+00 ,  5.89932024892110e+00 , -5.14618236723049e-01 ,  3.47090982261960e+00 ,  3.71805939963806e+00 , -1.45325678576191e+00 ,  4.47756802299590e+00 ,  3.41254980220807e+00 , -7.78897366273473e-01 ,  5.47909401918027e+00 ,  2.48909074021990e+00 , -2.75548750283942e+00 ,  3.92515606943749e+00 ,  2.71844784341367e+00 , -3.79004282585256e+00 ,  4.60508859241757e+00 ,  2.80749269823150e+00 , -2.71545289700286e+00 ,  2.65396366733235e+00 ,  2.34721559722457e+00 , -3.82534589607282e+00 ,  1.78815485009757e+00 ,  1.99251483642297e+00 , -3.34173659956129e+00 ,  9.09242156894625e-01 ,  7.66376749024157e-01 , -4.27463635076915e+00 ,  1.01855272127941e+00 ,  3.24215827961337e+00 , -5.41656294035798e+00 ,  7.14405138192751e-01 ,  3.36693402158753e+00 , -3.35601110578621e+00 ,  7.08982263935927e-01 ,  4.17614644200216e+00 , -3.66199545735369e+00 ,  6.03753664064925e-02 ,  5.45456574948844e+00 , -2.32477219663652e+00 , -2.67799335468032e-01 ,  6.13612947330242e+00 , -4.48662567056949e+00 ,  9.74341110344997e-01 ,  6.42581921785737e+00 , -5.35192634835997e+00 ,  5.29009862298980e-01 ,  7.17548197632397e+00 , -6.27858144860994e+00 ,  3.60027175877739e+00 ,  6.79496390448224e+00 , -7.04702908508777e+00 ,  4.30002272437194e+00 ,  7.52014167082679e+00 , -6.60462930316152e+00 ,  3.17780650929998e+00 ,  5.56735921475797e+00 , -4.12105625702076e+00 ,  2.25286072278065e+00 ,  6.42932006136343e+00 , -4.79578085552801e+00 ,  3.27443300712988e+00 ,  7.19510333931396e+00 , -4.00464293001050e+00 ,  4.63648260149376e+00 ,  7.28600629551502e+00 ).
+colvars:   Calculating gradients of colvar "fitting".
+colvars:     Done calculating gradients of colvar "fitting".
+colvars:   Done calculating colvar "fitting".
+colvars:   Done calculating colvar "main".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value (  9.99714865026614e-01 ,  1.48066563993706e-02 ,  1.23507319905549e-02 , -1.40858436164589e-02 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "main"'s properties.
+colvars:   Colvar "main" has value (  6.87764039562635e+00 , -6.13039623935818e-01 , -4.93418615171616e-01 ,  6.02851186400459e+00 , -2.54435198438978e-01 ,  3.25102349614165e+00 ,  5.12150674573125e+00 ,  3.51483194082434e+00 ,  2.84545181159567e+00 ,  2.75151166136377e+00 ,  3.14540216276767e+00 , -8.11517568588423e-02 ,  1.29753518879670e+00 ,  1.66772307296446e-01 ,  1.66231666627899e+00 ,  9.19169465945246e-01 ,  1.98865620676103e+00 ,  5.05971586890552e+00 , -1.45325678576191e+00 ,  4.47756802299590e+00 ,  3.41254980220807e+00 , -3.82534589607282e+00 ,  1.78815485009757e+00 ,  1.99251483642297e+00 , -3.66199545735369e+00 ,  6.03753664064925e-02 ,  5.45456574948844e+00 , -4.79578085552801e+00 ,  3.27443300712988e+00 ,  7.19510333931396e+00 ).
+colvars:   Done calculating colvar "main"'s properties.
+colvars:   Calculating colvar "fitting"'s properties.
+colvars:   Colvar "fitting" has value (  8.24325423950952e+00 ,  3.53606340058551e-02 , -6.74071896755363e-01 ,  6.87764039562635e+00 , -6.13039623935818e-01 , -4.93418615171616e-01 ,  7.01595064911501e+00 , -2.09226237248072e+00 , -8.23713639498105e-01 ,  6.10178478736824e+00 , -3.17827591276146e-01 ,  8.15561834792714e-01 ,  4.92454287699673e+00 , -1.41133925883134e-01 ,  7.59991434056255e-01 ,  6.77212219464218e+00 , -3.26924062641870e-01 ,  1.97811919324091e+00 ,  6.02851186400459e+00 , -2.54435198438978e-01 ,  3.25102349614165e+00 ,  7.11333468146805e+00 , -3.55414334664625e-01 ,  4.39876800744377e+00 ,  5.24059650966949e+00 ,  1.05404297790640e+00 ,  3.34292215620563e+00 ,  4.12154496225479e+00 ,  1.00327718001658e+00 ,  3.80833594784917e+00 ,  5.82111179018167e+00 ,  2.24205658805729e+00 ,  2.95850617757519e+00 ,  5.12150674573125e+00 ,  3.51483194082434e+00 ,  2.84545181159567e+00 ,  6.26411755216551e+00 ,  4.42376279489110e+00 ,  2.27791119712875e+00 ,  3.86021045959326e+00 ,  3.61935888194486e+00 ,  1.99763722264245e+00 ,  2.85315448267103e+00 ,  4.15612389498969e+00 ,  2.40585364632631e+00 ,  3.89762635840233e+00 ,  3.13679868389266e+00 ,  7.82251857626469e-01 ,  2.75151166136377e+00 ,  3.14540216276767e+00 , -8.11517568588423e-02 ,  3.14335535376885e+00 ,  2.65955031448199e+00 , -1.51966823623054e+00 ,  1.62632476565743e+00 ,  2.28023184217949e+00 ,  4.51375776136553e-01 ,  4.31189985778254e-01 ,  2.61083924649072e+00 ,  4.19169024746188e-01 ,  2.01981272765406e+00 ,  1.10908349476627e+00 ,  1.03619842713248e+00 ,  1.29753518879670e+00 ,  1.66772307296446e-01 ,  1.66231666627899e+00 ,  2.09593922434932e+00 , -1.09517162307366e+00 ,  2.02627695012513e+00 ,  5.68648106130872e-01 ,  6.26752875040433e-01 ,  2.93206632718867e+00 , -6.10998899499222e-01 ,  3.58403709929558e-01 ,  3.21417245612843e+00 ,  1.28959552061232e+00 ,  1.43485975951110e+00 ,  3.78600759733201e+00 ,  9.19169465945246e-01 ,  1.98865620676103e+00 ,  5.05971586890552e+00 ,  2.03469278079062e+00 ,  2.78222097271587e+00 ,  5.72487648907329e+00 , -3.53783966258116e-01 ,  2.88798100868500e+00 ,  4.91829761919159e+00 , -1.11559807686627e+00 ,  3.07334009617371e+00 ,  5.89932024892110e+00 , -5.14618236723049e-01 ,  3.47090982261960e+00 ,  3.71805939963806e+00 , -1.45325678576191e+00 ,  4.47756802299590e+00 ,  3.41254980220807e+00 , -7.78897366273473e-01 ,  5.47909401918027e+00 ,  2.48909074021990e+00 , -2.75548750283942e+00 ,  3.92515606943749e+00 ,  2.71844784341367e+00 , -3.79004282585256e+00 ,  4.60508859241757e+00 ,  2.80749269823150e+00 , -2.71545289700286e+00 ,  2.65396366733235e+00 ,  2.34721559722457e+00 , -3.82534589607282e+00 ,  1.78815485009757e+00 ,  1.99251483642297e+00 , -3.34173659956129e+00 ,  9.09242156894625e-01 ,  7.66376749024157e-01 , -4.27463635076915e+00 ,  1.01855272127941e+00 ,  3.24215827961337e+00 , -5.41656294035798e+00 ,  7.14405138192751e-01 ,  3.36693402158753e+00 , -3.35601110578621e+00 ,  7.08982263935927e-01 ,  4.17614644200216e+00 , -3.66199545735369e+00 ,  6.03753664064925e-02 ,  5.45456574948844e+00 , -2.32477219663652e+00 , -2.67799335468032e-01 ,  6.13612947330242e+00 , -4.48662567056949e+00 ,  9.74341110344997e-01 ,  6.42581921785737e+00 , -5.35192634835997e+00 ,  5.29009862298980e-01 ,  7.17548197632397e+00 , -6.27858144860994e+00 ,  3.60027175877739e+00 ,  6.79496390448224e+00 , -7.04702908508777e+00 ,  4.30002272437194e+00 ,  7.52014167082679e+00 , -6.60462930316152e+00 ,  3.17780650929998e+00 ,  5.56735921475797e+00 , -4.12105625702076e+00 ,  2.25286072278065e+00 ,  6.42932006136343e+00 , -4.79578085552801e+00 ,  3.27443300712988e+00 ,  7.19510333931396e+00 , -4.00464293001050e+00 ,  4.63648260149376e+00 ,  7.28600629551502e+00 ).
+colvars:   Done calculating colvar "fitting"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( -0.212649 , 17.1858 , 17.2644 , 18.1106 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( -0.212649 , 17.1858 , 17.2644 , 18.1106 ) to colvar "one".
+colvars: Adding total bias energy: 11.5181
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "main".
+colvars:   Done updating colvar "main".
+colvars:   Updating colvar "fitting".
+colvars:   Done updating colvar "fitting".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( -0.212649 , 17.1858 , 17.2644 , 18.1106 )
+colvars:   Applying force on main group :
+colvars:   ( -0.0884397 , 0.385454 , -0.486093 )
+colvars:   ( 0.0168504 , 0.0397618 , -0.309652 )
+colvars:   ( -0.0473115 , 0.106812 , 0.0931446 )
+colvars:   ( -0.117431 , 0.311116 , 0.0677293 )
+colvars:   ( -0.0203179 , 0.119026 , -0.219961 )
+colvars:   ( 0.0845366 , -0.226113 , -0.0411315 )
+colvars:   ( 0.00581037 , -0.105151 , 0.315603 )
+colvars:   ( -0.0505867 , 0.0816238 , 0.215374 )
+colvars:   ( 0.0814022 , -0.236639 , 0.0275905 )
+colvars:   ( 0.135487 , -0.475891 , 0.337396 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.0242685 , -0.0992325 , 0.0965872 )
+colvars:   ( 0.0197404 , -0.0819204 , 0.0835444 )
+colvars:   ( 0.0264701 , -0.097363 , 0.0603536 )
+colvars:   ( 0.0121863 , -0.0557277 , 0.072914 )
+colvars:   ( 0.0123621 , -0.0535712 , 0.061714 )
+colvars:   ( 0.00533951 , -0.0350475 , 0.0759433 )
+colvars:   ( -0.00276479 , -0.00815638 , 0.0695433 )
+colvars:   ( -0.00888282 , 0.00951848 , 0.0755786 )
+colvars:   ( -0.0022076 , -0.00287996 , 0.0404934 )
+colvars:   ( -0.00589829 , 0.00972264 , 0.0361036 )
+colvars:   ( 0.00270698 , -0.0132578 , 0.0198339 )
+colvars:   ( 0.0041737 , -0.0109825 , -0.00856736 )
+colvars:   ( 0.00924941 , -0.0225496 , -0.0263902 )
+colvars:   ( 0.00884119 , -0.0240936 , -0.0147162 )
+colvars:   ( 0.00677328 , -0.0138725 , -0.0302535 )
+colvars:   ( 0.0151394 , -0.0469217 , -0.00175516 )
+colvars:   ( 0.0198442 , -0.0609742 , -0.00449087 )
+colvars:   ( 0.0277524 , -0.0886846 , 0.00783767 )
+colvars:   ( 0.0143256 , -0.0469962 , 0.00908676 )
+colvars:   ( 0.0143094 , -0.0441461 , -0.00250002 )
+colvars:   ( 0.00923732 , -0.0370635 , 0.0338364 )
+colvars:   ( 0.00299025 , -0.0210266 , 0.048321 )
+colvars:   ( -0.00110699 , -0.0150517 , 0.0766244 )
+colvars:   ( -0.00391421 , 0.00428947 , 0.0329099 )
+colvars:   ( -0.00599054 , 0.0114066 , 0.0303281 )
+colvars:   ( -0.00740599 , 0.017992 , 0.0213931 )
+colvars:   ( -0.0133656 , 0.0408652 , 0.00386308 )
+colvars:   ( -0.0163385 , 0.0520373 , -0.00389722 )
+colvars:   ( -0.00973183 , 0.0357273 , -0.0219055 )
+colvars:   ( -0.0137677 , 0.0500079 , -0.0287729 )
+colvars:   ( -0.00187701 , 0.0146863 , -0.0364889 )
+colvars:   ( 0.00256413 , 0.0065637 , -0.0603543 )
+colvars:   ( 0.0108859 , -0.0163496 , -0.073233 )
+colvars:   ( 0.00455999 , -0.00109433 , -0.0544924 )
+colvars:   ( 0.00357957 , 0.0057117 , -0.0699712 )
+colvars:   ( 0.0072474 , -0.0150519 , -0.031509 )
+colvars:   ( 0.00868676 , -0.0217592 , -0.0223791 )
+colvars:   ( 0.0131215 , -0.0414565 , 0.00174314 )
+colvars:   ( 0.000531213 , 0.00175426 , -0.0141362 )
+colvars:   ( 0.000470617 , 0.00337339 , -0.0200532 )
+colvars:   ( -0.00658733 , 0.0206915 , -0.000375934 )
+colvars:   ( -0.0148569 , 0.0446618 , 0.00745122 )
+colvars:   ( -0.0208105 , 0.0581943 , 0.0285028 )
+colvars:   ( -0.0190464 , 0.0635307 , -0.0164163 )
+colvars:   ( -0.0227748 , 0.0755449 , -0.017883 )
+colvars:   ( -0.0166885 , 0.0723652 , -0.0834995 )
+colvars:   ( -0.0197356 , 0.086481 , -0.102483 )
+colvars:   ( -0.00837998 , 0.0463962 , -0.0835596 )
+colvars:   ( -0.0186179 , 0.0668371 , -0.0356468 )
+colvars:   ( -0.0222885 , 0.0840332 , -0.0593092 )
+colvars:   ( -0.0243192 , 0.0928383 , -0.0694669 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 37.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: colvarmodule::end_of_step(), step = 37.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "main".
+colvars:   End of step for colvar "fitting".
+colvars: ----------------------------------------------------------------------
+colvars: Step 37, atoms_new_colvar_forces = { ( -6.86992555484975e-02 ,  3.03533865507726e-01 , -4.02549057467857e-01 ), (  1.40856347083699e-02 ,  3.16054533617280e-02 , -2.40108723882893e-01 ), ( -4.31377610411099e-02 ,  9.58292762145927e-02 ,  8.45772221147907e-02 ), ( -9.75869154560515e-02 ,  2.50142296885573e-01 ,  6.32383876309269e-02 ), ( -1.73276221003674e-02 ,  9.79997153046433e-02 , -1.71639856633221e-01 ), (  7.11709823308419e-02 , -1.85247971867427e-01 , -3.72684595182543e-02 ), (  8.37449646163001e-03 , -9.85873004139697e-02 ,  2.55249027610008e-01 ), ( -4.18999502863234e-02 ,  5.98646644222403e-02 ,  1.92995396989750e-01 ), (  6.65453214330516e-02 , -1.91977552169553e-01 ,  3.50417318547981e-02 ), (  1.13198840831002e-01 , -3.91857648237532e-01 ,  2.78086587467602e-01 ), (  2.42685311116601e-02 , -9.92325269053166e-02 ,  9.65872421316359e-02 ), (  2.64701156863432e-02 , -9.73629786194262e-02 ,  6.03536160863482e-02 ), (  1.21863057138768e-02 , -5.57276902573276e-02 ,  7.29140401008524e-02 ), (  1.23620577888413e-02 , -5.35712074899439e-02 ,  6.17139569187325e-02 ), (  5.33950914573622e-03 , -3.50474741441834e-02 ,  7.59433411582640e-02 ), ( -8.88281993356185e-03 ,  9.51847849516848e-03 ,  7.55785515708699e-02 ), ( -2.20759731463679e-03 , -2.87996413681196e-03 ,  4.04933637879492e-02 ), ( -5.89828602420450e-03 ,  9.72264454596844e-03 ,  3.61036089633234e-02 ), (  2.70697939545163e-03 , -1.32577794042573e-02 ,  1.98338955000179e-02 ), (  9.24941364417825e-03 , -2.25496043655818e-02 , -2.63902426068051e-02 ), (  8.84119091067348e-03 , -2.40935956604268e-02 , -1.47161864940915e-02 ), (  6.77327853075886e-03 , -1.38725010943118e-02 , -3.02535239169240e-02 ), (  1.51393890116988e-02 , -4.69216812545931e-02 , -1.75516266427920e-03 ), (  2.77524492898462e-02 , -8.86845708413806e-02 ,  7.83766833850178e-03 ), (  1.43255768269100e-02 , -4.69962060586814e-02 ,  9.08675655639763e-03 ), (  1.43093962067837e-02 , -4.41460571780061e-02 , -2.50001761113216e-03 ), (  9.23731630260703e-03 , -3.70634757084186e-02 ,  3.38363984449441e-02 ), ( -1.10699471847071e-03 , -1.50517238825784e-02 ,  7.66243735456774e-02 ), ( -3.91421362763153e-03 ,  4.28946728051718e-03 ,  3.29098700792867e-02 ), ( -5.99053525305984e-03 ,  1.14065895810092e-02 ,  3.03281077571817e-02 ), ( -7.40598527053741e-03 ,  1.79919911555435e-02 ,  2.13931244285798e-02 ), ( -1.63384629373081e-02 ,  5.20372766884959e-02 , -3.89721869762521e-03 ), ( -9.73183297611764e-03 ,  3.57273056791312e-02 , -2.19055389368894e-02 ), ( -1.37676619415743e-02 ,  5.00079066655862e-02 , -2.87728945664571e-02 ), ( -1.87701437763674e-03 ,  1.46863241700003e-02 , -3.64889093585485e-02 ), (  1.08859301674394e-02 , -1.63495717571680e-02 , -7.32330047742822e-02 ), (  4.55998687637413e-03 , -1.09432736090076e-03 , -5.44924110293288e-02 ), (  3.57956536940767e-03 ,  5.71169649747292e-03 , -6.99712434611576e-02 ), (  7.24739952063043e-03 , -1.50518827154553e-02 , -3.15090206351926e-02 ), (  1.31215493743308e-02 , -4.14564908669139e-02 ,  1.74314223554922e-03 ), (  5.31212991272958e-04 ,  1.75425920777897e-03 , -1.41362226136182e-02 ), (  4.70616521599421e-04 ,  3.37339310139407e-03 , -2.00531767539541e-02 ), ( -6.58732737457219e-03 ,  2.06915304154358e-02 , -3.75933503541254e-04 ), ( -2.08104666769917e-02 ,  5.81943213728344e-02 ,  2.85028017920971e-02 ), ( -1.90464014201955e-02 ,  6.35306924938405e-02 , -1.64163462385557e-02 ), ( -2.27747747072921e-02 ,  7.55448881774991e-02 , -1.78830097269419e-02 ), ( -1.66885178805266e-02 ,  7.23651669999104e-02 , -8.34994688828353e-02 ), ( -1.97355628115302e-02 ,  8.64810282483968e-02 , -1.02483200962999e-01 ), ( -8.37997841556812e-03 ,  4.63962179161769e-02 , -8.35596291533627e-02 ), ( -1.86179094057264e-02 ,  6.68370515009344e-02 , -3.56468487901189e-02 ), ( -2.43191986518237e-02 ,  9.28382805005677e-02 , -6.94669041832188e-02 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 37, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 37, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: getnumatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: Executing script function "cv_getnumatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: getnumactiveatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: Executing script function "cv_getnumactiveatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: getnumactiveatomgroups
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: Executing script function "cv_getnumactiveatomgroups"
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 38
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 38, atoms_ids[size = 51] = { 3, 13, 23, 33, 43, 53, 63, 73, 83, 98, 0, 5, 9, 10, 11, 15, 19, 20, 21, 25, 29, 30, 31, 35, 39, 40, 41, 45, 49, 50, 51, 55, 59, 60, 61, 65, 69, 70, 71, 75, 79, 80, 81, 85, 89, 90, 91, 92, 93, 96, 100 }
+colvars: Step 38, atoms_refcount[size = 51] = { 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2 }
+colvars: Step 38, atoms_masses[size = 51] = { 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011 }
+colvars: Step 38, atoms_charges[size = 51] = { -0.1, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, -0.62, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, -0.27 }
+colvars: Step 38, atoms_positions[size = 51] = { (  6.87495146528438e+00 , -6.13810179280311e-01 , -4.87350711114379e-01 ), (  6.03135502824184e+00 , -2.55695811256309e-01 ,  3.26239710996336e+00 ), (  5.12187465946914e+00 ,  3.51099230343068e+00 ,  2.84118951825235e+00 ), (  2.74773948632418e+00 ,  3.15810727647984e+00 , -8.62470827556785e-02 ), (  1.30077517136529e+00 ,  1.66741691585175e-01 ,  1.66394221975421e+00 ), (  9.22097757526462e-01 ,  1.99163166107716e+00 ,  5.06438067679724e+00 ), ( -1.45709473720248e+00 ,  4.47897852276886e+00 ,  3.40832541281407e+00 ), ( -3.82716365577601e+00 ,  1.78113191282633e+00 ,  1.98858500377438e+00 ), ( -3.66166853640506e+00 ,  5.78854680676899e-02 ,  5.44735153195078e+00 ), ( -4.79230652547135e+00 ,  3.27021253565706e+00 ,  7.18706754003824e+00 ), (  8.23397334242518e+00 ,  3.36629988416880e-02 , -6.69448059688789e-01 ), (  7.02029295911993e+00 , -2.09697424866983e+00 , -8.16867224790344e-01 ), (  6.10189750287780e+00 , -3.15299729132043e-01 ,  8.12402925545465e-01 ), (  4.91749577976549e+00 , -1.40300604404045e-01 ,  7.62147778441498e-01 ), (  6.76611237147668e+00 , -3.28625649245759e-01 ,  1.97752930645271e+00 ), (  7.10884951426596e+00 , -3.58590493720709e-01 ,  4.40325238239853e+00 ), (  5.23737604359663e+00 ,  1.05392999654092e+00 ,  3.34267002830215e+00 ), (  4.11788691979984e+00 ,  1.00438985164907e+00 ,  3.81694332522921e+00 ), (  5.81760126608442e+00 ,  2.24278168580790e+00 ,  2.95639177799916e+00 ), (  6.25759501004995e+00 ,  4.41786704945890e+00 ,  2.27698200468750e+00 ), (  3.86209947339393e+00 ,  3.61644049304222e+00 ,  1.99530925186943e+00 ), (  2.85799527858893e+00 ,  4.15434234892396e+00 ,  2.40308270028296e+00 ), (  3.89833504881930e+00 ,  3.12862361416268e+00 ,  7.87787442868301e-01 ), (  3.14603981522959e+00 ,  2.66142490305053e+00 , -1.51373536771568e+00 ), (  1.64043269739871e+00 ,  2.28911609768493e+00 ,  4.59046151148791e-01 ), (  4.34099529714510e-01 ,  2.60994675964043e+00 ,  4.13168219645865e-01 ), (  2.01715907384165e+00 ,  1.11071119332182e+00 ,  1.02953228839135e+00 ), (  2.09713602382649e+00 , -1.09506363207455e+00 ,  2.02216373350857e+00 ), (  5.67827189361793e-01 ,  6.31901382794820e-01 ,  2.93187243096503e+00 ), ( -6.13967788582874e-01 ,  3.58395715502606e-01 ,  3.21767706019277e+00 ), (  1.29192182941583e+00 ,  1.43831495594354e+00 ,  3.78771587713980e+00 ), (  2.03000872022742e+00 ,  2.78583436560323e+00 ,  5.72561240280103e+00 ), ( -3.51365065386001e-01 ,  2.88588961715295e+00 ,  4.91640875050461e+00 ), ( -1.11524582990740e+00 ,  3.07362866358296e+00 ,  5.89947245140629e+00 ), ( -5.08771410005461e-01 ,  3.46244639424936e+00 ,  3.70945863553544e+00 ), ( -7.81567996234714e-01 ,  5.48701616412022e+00 ,  2.48946663787882e+00 ), ( -2.75640498094059e+00 ,  3.92381285210018e+00 ,  2.71636477219835e+00 ), ( -3.78718457605269e+00 ,  4.60936399633531e+00 ,  2.80466649499731e+00 ), ( -2.71762546207420e+00 ,  2.65628806445677e+00 ,  2.34362419710604e+00 ), ( -3.33868648611506e+00 ,  9.16055538251034e-01 ,  7.61631047253218e-01 ), ( -4.27757651872762e+00 ,  1.01649290349518e+00 ,  3.23714639246471e+00 ), ( -5.41098004365145e+00 ,  7.08239404802630e-01 ,  3.37156309238238e+00 ), ( -3.35274399292602e+00 ,  7.04100676066045e-01 ,  4.17999176321871e+00 ), ( -2.31549361557949e+00 , -2.60750067046287e-01 ,  6.13988294900186e+00 ), ( -4.48330176893684e+00 ,  9.82575531416185e-01 ,  6.42533908148497e+00 ), ( -5.35180750527742e+00 ,  5.21809458288690e-01 ,  7.17126620866168e+00 ), ( -6.27194845198585e+00 ,  3.59938249842601e+00 ,  6.80518266304485e+00 ), ( -7.05165719900996e+00 ,  4.29737299037050e+00 ,  7.51752147267413e+00 ), ( -6.60431920131686e+00 ,  3.18029491516661e+00 ,  5.57022721273918e+00 ), ( -4.12563405115866e+00 ,  2.25335610553220e+00 ,  6.43205928200358e+00 ), ( -4.00561105971607e+00 ,  4.64635007557036e+00 ,  7.28658740660872e+00 ) }
+colvars: Step 38, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 38, atom_groups_ids[size = 0] = 
+colvars: Step 38, atom_groups_refcount[size = 0] = 
+colvars: Step 38, atom_groups_masses[size = 0] = 
+colvars: Step 38, atom_groups_charges[size = 0] = 
+colvars: Step 38, atom_groups_coms[size = 0] = 
+colvars: Step 38, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 38, volmaps_ids[size = 0] = 
+colvars: Step 38, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 38
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   [1/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = fitting, cvc = 0
+colvars:   Calculating colvar "fitting", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   [3/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = main, cvc = 0
+colvars:   Calculating colvar "main", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:     Colvar component no. 1 within colvar "main" has value (  6.87495146528438e+00 , -6.13810179280311e-01 , -4.87350711114379e-01 ,  6.03135502824184e+00 , -2.55695811256309e-01 ,  3.26239710996336e+00 ,  5.12187465946914e+00 ,  3.51099230343068e+00 ,  2.84118951825235e+00 ,  2.74773948632418e+00 ,  3.15810727647984e+00 , -8.62470827556785e-02 ,  1.30077517136529e+00 ,  1.66741691585175e-01 ,  1.66394221975421e+00 ,  9.22097757526462e-01 ,  1.99163166107716e+00 ,  5.06438067679724e+00 , -1.45709473720248e+00 ,  4.47897852276886e+00 ,  3.40832541281407e+00 , -3.82716365577601e+00 ,  1.78113191282633e+00 ,  1.98858500377438e+00 , -3.66166853640506e+00 ,  5.78854680676899e-02 ,  5.44735153195078e+00 , -4.79230652547135e+00 ,  3.27021253565706e+00 ,  7.18706754003824e+00 ).
+colvars:   Calculating gradients of colvar "main".
+colvars:     Done calculating gradients of colvar "main".
+colvars:   Done calculating colvar "main".
+colvars:     Colvar component no. 1 within colvar "one" has value (  9.99723286500429e-01 ,  1.46513537865608e-02 ,  1.20819700460900e-02 , -1.38821562016639e-02 ).
+colvars:   Calculating gradients of colvar "one".
+colvars:     Calculating fit gradients.
+colvars:     Colvar component no. 1 within colvar "fitting" has value (  8.23397334242518e+00 ,  3.36629988416880e-02 , -6.69448059688789e-01 ,  6.87495146528438e+00 , -6.13810179280311e-01 , -4.87350711114379e-01 ,  7.02029295911993e+00 , -2.09697424866983e+00 , -8.16867224790344e-01 ,  6.10189750287780e+00 , -3.15299729132043e-01 ,  8.12402925545465e-01 ,  4.91749577976549e+00 , -1.40300604404045e-01 ,  7.62147778441498e-01 ,  6.76611237147668e+00 , -3.28625649245759e-01 ,  1.97752930645271e+00 ,  6.03135502824184e+00 , -2.55695811256309e-01 ,  3.26239710996336e+00 ,  7.10884951426596e+00 , -3.58590493720709e-01 ,  4.40325238239853e+00 ,  5.23737604359663e+00 ,  1.05392999654092e+00 ,  3.34267002830215e+00 ,  4.11788691979984e+00 ,  1.00438985164907e+00 ,  3.81694332522921e+00 ,  5.81760126608442e+00 ,  2.24278168580790e+00 ,  2.95639177799916e+00 ,  5.12187465946914e+00 ,  3.51099230343068e+00 ,  2.84118951825235e+00 ,  6.25759501004995e+00 ,  4.41786704945890e+00 ,  2.27698200468750e+00 ,  3.86209947339393e+00 ,  3.61644049304222e+00 ,  1.99530925186943e+00 ,  2.85799527858893e+00 ,  4.15434234892396e+00 ,  2.40308270028296e+00 ,  3.89833504881930e+00 ,  3.12862361416268e+00 ,  7.87787442868301e-01 ,  2.74773948632418e+00 ,  3.15810727647984e+00 , -8.62470827556785e-02 ,  3.14603981522959e+00 ,  2.66142490305053e+00 , -1.51373536771568e+00 ,  1.64043269739871e+00 ,  2.28911609768493e+00 ,  4.59046151148791e-01 ,  4.34099529714510e-01 ,  2.60994675964043e+00 ,  4.13168219645865e-01 ,  2.01715907384165e+00 ,  1.11071119332182e+00 ,  1.02953228839135e+00 ,  1.30077517136529e+00 ,  1.66741691585175e-01 ,  1.66394221975421e+00 ,  2.09713602382649e+00 , -1.09506363207455e+00 ,  2.02216373350857e+00 ,  5.67827189361793e-01 ,  6.31901382794820e-01 ,  2.93187243096503e+00 , -6.13967788582874e-01 ,  3.58395715502606e-01 ,  3.21767706019277e+00 ,  1.29192182941583e+00 ,  1.43831495594354e+00 ,  3.78771587713980e+00 ,  9.22097757526462e-01 ,  1.99163166107716e+00 ,  5.06438067679724e+00 ,  2.03000872022742e+00 ,  2.78583436560323e+00 ,  5.72561240280103e+00 , -3.51365065386001e-01 ,  2.88588961715295e+00 ,  4.91640875050461e+00 , -1.11524582990740e+00 ,  3.07362866358296e+00 ,  5.89947245140629e+00 , -5.08771410005461e-01 ,  3.46244639424936e+00 ,  3.70945863553544e+00 , -1.45709473720248e+00 ,  4.47897852276886e+00 ,  3.40832541281407e+00 , -7.81567996234714e-01 ,  5.48701616412022e+00 ,  2.48946663787882e+00 , -2.75640498094059e+00 ,  3.92381285210018e+00 ,  2.71636477219835e+00 , -3.78718457605269e+00 ,  4.60936399633531e+00 ,  2.80466649499731e+00 , -2.71762546207420e+00 ,  2.65628806445677e+00 ,  2.34362419710604e+00 , -3.82716365577601e+00 ,  1.78113191282633e+00 ,  1.98858500377438e+00 , -3.33868648611506e+00 ,  9.16055538251034e-01 ,  7.61631047253218e-01 , -4.27757651872762e+00 ,  1.01649290349518e+00 ,  3.23714639246471e+00 , -5.41098004365145e+00 ,  7.08239404802630e-01 ,  3.37156309238238e+00 , -3.35274399292602e+00 ,  7.04100676066045e-01 ,  4.17999176321871e+00 , -3.66166853640506e+00 ,  5.78854680676899e-02 ,  5.44735153195078e+00 , -2.31549361557949e+00 , -2.60750067046287e-01 ,  6.13988294900186e+00 , -4.48330176893684e+00 ,  9.82575531416185e-01 ,  6.42533908148497e+00 , -5.35180750527742e+00 ,  5.21809458288690e-01 ,  7.17126620866168e+00 , -6.27194845198585e+00 ,  3.59938249842601e+00 ,  6.80518266304485e+00 , -7.05165719900996e+00 ,  4.29737299037050e+00 ,  7.51752147267413e+00 , -6.60431920131686e+00 ,  3.18029491516661e+00 ,  5.57022721273918e+00 , -4.12563405115866e+00 ,  2.25335610553220e+00 ,  6.43205928200358e+00 , -4.79230652547135e+00 ,  3.27021253565706e+00 ,  7.18706754003824e+00 , -4.00561105971607e+00 ,  4.64635007557036e+00 ,  7.28658740660872e+00 ).
+colvars:   Calculating gradients of colvar "fitting".
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating gradients of colvar "fitting".
+colvars:     ( 0 , 0 , 0 )
+colvars:   Done calculating colvar "fitting".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value (  9.99723286500429e-01 ,  1.46513537865608e-02 ,  1.20819700460900e-02 , -1.38821562016639e-02 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "main"'s properties.
+colvars:   Colvar "main" has value (  6.87495146528438e+00 , -6.13810179280311e-01 , -4.87350711114379e-01 ,  6.03135502824184e+00 , -2.55695811256309e-01 ,  3.26239710996336e+00 ,  5.12187465946914e+00 ,  3.51099230343068e+00 ,  2.84118951825235e+00 ,  2.74773948632418e+00 ,  3.15810727647984e+00 , -8.62470827556785e-02 ,  1.30077517136529e+00 ,  1.66741691585175e-01 ,  1.66394221975421e+00 ,  9.22097757526462e-01 ,  1.99163166107716e+00 ,  5.06438067679724e+00 , -1.45709473720248e+00 ,  4.47897852276886e+00 ,  3.40832541281407e+00 , -3.82716365577601e+00 ,  1.78113191282633e+00 ,  1.98858500377438e+00 , -3.66166853640506e+00 ,  5.78854680676899e-02 ,  5.44735153195078e+00 , -4.79230652547135e+00 ,  3.27021253565706e+00 ,  7.18706754003824e+00 ).
+colvars:   Done calculating colvar "main"'s properties.
+colvars:   Calculating colvar "fitting"'s properties.
+colvars:   Colvar "fitting" has value (  8.23397334242518e+00 ,  3.36629988416880e-02 , -6.69448059688789e-01 ,  6.87495146528438e+00 , -6.13810179280311e-01 , -4.87350711114379e-01 ,  7.02029295911993e+00 , -2.09697424866983e+00 , -8.16867224790344e-01 ,  6.10189750287780e+00 , -3.15299729132043e-01 ,  8.12402925545465e-01 ,  4.91749577976549e+00 , -1.40300604404045e-01 ,  7.62147778441498e-01 ,  6.76611237147668e+00 , -3.28625649245759e-01 ,  1.97752930645271e+00 ,  6.03135502824184e+00 , -2.55695811256309e-01 ,  3.26239710996336e+00 ,  7.10884951426596e+00 , -3.58590493720709e-01 ,  4.40325238239853e+00 ,  5.23737604359663e+00 ,  1.05392999654092e+00 ,  3.34267002830215e+00 ,  4.11788691979984e+00 ,  1.00438985164907e+00 ,  3.81694332522921e+00 ,  5.81760126608442e+00 ,  2.24278168580790e+00 ,  2.95639177799916e+00 ,  5.12187465946914e+00 ,  3.51099230343068e+00 ,  2.84118951825235e+00 ,  6.25759501004995e+00 ,  4.41786704945890e+00 ,  2.27698200468750e+00 ,  3.86209947339393e+00 ,  3.61644049304222e+00 ,  1.99530925186943e+00 ,  2.85799527858893e+00 ,  4.15434234892396e+00 ,  2.40308270028296e+00 ,  3.89833504881930e+00 ,  3.12862361416268e+00 ,  7.87787442868301e-01 ,  2.74773948632418e+00 ,  3.15810727647984e+00 , -8.62470827556785e-02 ,  3.14603981522959e+00 ,  2.66142490305053e+00 , -1.51373536771568e+00 ,  1.64043269739871e+00 ,  2.28911609768493e+00 ,  4.59046151148791e-01 ,  4.34099529714510e-01 ,  2.60994675964043e+00 ,  4.13168219645865e-01 ,  2.01715907384165e+00 ,  1.11071119332182e+00 ,  1.02953228839135e+00 ,  1.30077517136529e+00 ,  1.66741691585175e-01 ,  1.66394221975421e+00 ,  2.09713602382649e+00 , -1.09506363207455e+00 ,  2.02216373350857e+00 ,  5.67827189361793e-01 ,  6.31901382794820e-01 ,  2.93187243096503e+00 , -6.13967788582874e-01 ,  3.58395715502606e-01 ,  3.21767706019277e+00 ,  1.29192182941583e+00 ,  1.43831495594354e+00 ,  3.78771587713980e+00 ,  9.22097757526462e-01 ,  1.99163166107716e+00 ,  5.06438067679724e+00 ,  2.03000872022742e+00 ,  2.78583436560323e+00 ,  5.72561240280103e+00 , -3.51365065386001e-01 ,  2.88588961715295e+00 ,  4.91640875050461e+00 , -1.11524582990740e+00 ,  3.07362866358296e+00 ,  5.89947245140629e+00 , -5.08771410005461e-01 ,  3.46244639424936e+00 ,  3.70945863553544e+00 , -1.45709473720248e+00 ,  4.47897852276886e+00 ,  3.40832541281407e+00 , -7.81567996234714e-01 ,  5.48701616412022e+00 ,  2.48946663787882e+00 , -2.75640498094059e+00 ,  3.92381285210018e+00 ,  2.71636477219835e+00 , -3.78718457605269e+00 ,  4.60936399633531e+00 ,  2.80466649499731e+00 , -2.71762546207420e+00 ,  2.65628806445677e+00 ,  2.34362419710604e+00 , -3.82716365577601e+00 ,  1.78113191282633e+00 ,  1.98858500377438e+00 , -3.33868648611506e+00 ,  9.16055538251034e-01 ,  7.61631047253218e-01 , -4.27757651872762e+00 ,  1.01649290349518e+00 ,  3.23714639246471e+00 , -5.41098004365145e+00 ,  7.08239404802630e-01 ,  3.37156309238238e+00 , -3.35274399292602e+00 ,  7.04100676066045e-01 ,  4.17999176321871e+00 , -3.66166853640506e+00 ,  5.78854680676899e-02 ,  5.44735153195078e+00 , -2.31549361557949e+00 , -2.60750067046287e-01 ,  6.13988294900186e+00 , -4.48330176893684e+00 ,  9.82575531416185e-01 ,  6.42533908148497e+00 , -5.35180750527742e+00 ,  5.21809458288690e-01 ,  7.17126620866168e+00 , -6.27194845198585e+00 ,  3.59938249842601e+00 ,  6.80518266304485e+00 , -7.05165719900996e+00 ,  4.29737299037050e+00 ,  7.51752147267413e+00 , -6.60431920131686e+00 ,  3.18029491516661e+00 ,  5.57022721273918e+00 , -4.12563405115866e+00 ,  2.25335610553220e+00 ,  6.43205928200358e+00 , -4.79230652547135e+00 ,  3.27021253565706e+00 ,  7.18706754003824e+00 , -4.00561105971607e+00 ,  4.64635007557036e+00 ,  7.28658740660872e+00 ).
+colvars:   Done calculating colvar "fitting"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( -0.209302 , 17.1913 , 17.2736 , 18.1046 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( -0.209302 , 17.1913 , 17.2736 , 18.1046 ) to colvar "one".
+colvars: Adding total bias energy: 11.5217
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "main".
+colvars:   Done updating colvar "main".
+colvars:   Updating colvar "fitting".
+colvars:   Done updating colvar "fitting".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( -0.209302 , 17.1913 , 17.2736 , 18.1046 )
+colvars:   Applying force on main group :
+colvars:   ( -0.088386 , 0.385376 , -0.48661 )
+colvars:   ( 0.016989 , 0.0394997 , -0.30978 )
+colvars:   ( -0.0473713 , 0.106829 , 0.0933004 )
+colvars:   ( -0.117593 , 0.311369 , 0.0676164 )
+colvars:   ( -0.0202833 , 0.119012 , -0.22024 )
+colvars:   ( 0.0846555 , -0.226313 , -0.0410159 )
+colvars:   ( 0.0057215 , -0.105036 , 0.315906 )
+colvars:   ( -0.0507384 , 0.0819183 , 0.215358 )
+colvars:   ( 0.0814678 , -0.236681 , 0.0276068 )
+colvars:   ( 0.135538 , -0.475974 , 0.337859 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.0242883 , -0.0991988 , 0.0966416 )
+colvars:   ( 0.0197551 , -0.0818928 , 0.083605 )
+colvars:   ( 0.0264948 , -0.0973364 , 0.060426 )
+colvars:   ( 0.0121928 , -0.0557068 , 0.0729639 )
+colvars:   ( 0.0123703 , -0.053552 , 0.0617541 )
+colvars:   ( 0.00533681 , -0.0350307 , 0.0759952 )
+colvars:   ( -0.00277681 , -0.00814581 , 0.0695855 )
+colvars:   ( -0.00890361 , 0.00952589 , 0.0756269 )
+colvars:   ( -0.0022162 , -0.00287498 , 0.0405319 )
+colvars:   ( -0.00591054 , 0.00972491 , 0.0361298 )
+colvars:   ( 0.00270583 , -0.0132545 , 0.0198832 )
+colvars:   ( 0.00417699 , -0.0109841 , -0.00852009 )
+colvars:   ( 0.00925989 , -0.0225524 , -0.0263283 )
+colvars:   ( 0.00885153 , -0.0240929 , -0.0146775 )
+colvars:   ( 0.00678282 , -0.013876 , -0.0302238 )
+colvars:   ( 0.0151566 , -0.0469142 , -0.00171412 )
+colvars:   ( 0.0198682 , -0.0609637 , -0.00445757 )
+colvars:   ( 0.0277851 , -0.0886666 , 0.00787858 )
+colvars:   ( 0.0143422 , -0.0469857 , 0.00910461 )
+colvars:   ( 0.0143276 , -0.0441374 , -0.00249197 )
+colvars:   ( 0.00924542 , -0.037051 , 0.0338518 )
+colvars:   ( 0.0029899 , -0.0210144 , 0.0483224 )
+colvars:   ( -0.00111514 , -0.0150364 , 0.0766273 )
+colvars:   ( -0.00392164 , 0.00429422 , 0.0329027 )
+colvars:   ( -0.00599968 , 0.0114101 , 0.0303085 )
+colvars:   ( -0.00741734 , 0.0179916 , 0.0213927 )
+colvars:   ( -0.0133828 , 0.0408575 , 0.0038566 )
+colvars:   ( -0.0163594 , 0.0520253 , -0.00389311 )
+colvars:   ( -0.00974188 , 0.0357167 , -0.0219161 )
+colvars:   ( -0.0137816 , 0.0499938 , -0.0287952 )
+colvars:   ( -0.00187626 , 0.0146774 , -0.0364899 )
+colvars:   ( 0.00257281 , 0.00655283 , -0.0603581 )
+colvars:   ( 0.0109056 , -0.0163584 , -0.073223 )
+colvars:   ( 0.00457146 , -0.00110196 , -0.0545082 )
+colvars:   ( 0.00359163 , 0.00570062 , -0.0699959 )
+colvars:   ( 0.00726042 , -0.0150528 , -0.0315255 )
+colvars:   ( 0.00870154 , -0.0217566 , -0.022407 )
+colvars:   ( 0.0131397 , -0.041446 , 0.00171931 )
+colvars:   ( 0.000535632 , 0.00175395 , -0.0141785 )
+colvars:   ( 0.000476118 , 0.0033724 , -0.0201065 )
+colvars:   ( -0.00659325 , 0.0206894 , -0.000418477 )
+colvars:   ( -0.0148733 , 0.0446565 , 0.00739593 )
+colvars:   ( -0.0208366 , 0.0581893 , 0.0284506 )
+colvars:   ( -0.0190659 , 0.0635178 , -0.0164772 )
+colvars:   ( -0.0227982 , 0.0755299 , -0.0179567 )
+colvars:   ( -0.0166994 , 0.0723395 , -0.0835575 )
+colvars:   ( -0.0197484 , 0.0864496 , -0.102547 )
+colvars:   ( -0.00838046 , 0.0463758 , -0.083613 )
+colvars:   ( -0.0186358 , 0.0668199 , -0.0356982 )
+colvars:   ( -0.0223088 , 0.0840088 , -0.0593647 )
+colvars:   ( -0.024342 , 0.0928097 , -0.0695109 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 38.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: colvarmodule::end_of_step(), step = 38.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "main".
+colvars:   End of step for colvar "fitting".
+colvars: ----------------------------------------------------------------------
+colvars: Step 38, atoms_new_colvar_forces = { ( -6.86308206116252e-02 ,  3.03483614991524e-01 , -4.03005467230188e-01 ), (  1.42122004866687e-02 ,  3.13538650225891e-02 , -2.40194902047227e-01 ), ( -4.31943237080591e-02 ,  9.58453152835205e-02 ,  8.47803175901870e-02 ), ( -9.77245156213514e-02 ,  2.50405352501500e-01 ,  6.31588211970295e-02 ), ( -1.72933931549216e-02 ,  9.79973607673579e-02 , -1.71917156945550e-01 ), (  7.12727321448884e-02 , -1.85456026954594e-01 , -3.71593100693835e-02 ), (  8.29430983007038e-03 , -9.84834160035740e-02 ,  2.55547810067643e-01 ), ( -4.20368158050723e-02 ,  6.01617567264364e-02 ,  1.92950990770399e-01 ), (  6.65945023408876e-02 , -1.92024618939844e-01 ,  3.50027046417249e-02 ), (  1.13228932734361e-01 , -3.91964986992019e-01 ,  2.78494124440071e-01 ), (  2.42883201820209e-02 , -9.91987813394095e-02 ,  9.66416199757185e-02 ), (  2.64947648348944e-02 , -9.73364338961822e-02 ,  6.04259622476607e-02 ), (  1.21928076457344e-02 , -5.57068145202949e-02 ,  7.29639460351481e-02 ), (  1.23703282478627e-02 , -5.35520485838742e-02 ,  6.17540627985406e-02 ), (  5.33680830935802e-03 , -3.50306520250387e-02 ,  7.59952094602464e-02 ), ( -8.90361352233684e-03 ,  9.52588864838625e-03 ,  7.56268806698402e-02 ), ( -2.21620231280116e-03 , -2.87498061072686e-03 ,  4.05318787135928e-02 ), ( -5.91053580061552e-03 ,  9.72490617764340e-03 ,  3.61297622980792e-02 ), (  2.70583315529538e-03 , -1.32544772276848e-02 ,  1.98831553338981e-02 ), (  9.25989089906253e-03 , -2.25524231939904e-02 , -2.63282702430854e-02 ), (  8.85153296477521e-03 , -2.40929295219061e-02 , -1.46774587577451e-02 ), (  6.78281666744159e-03 , -1.38760216221009e-02 , -3.02237522299002e-02 ), (  1.51566055711864e-02 , -4.69141735790476e-02 , -1.71412442695694e-03 ), (  2.77851147346442e-02 , -8.86665700485733e-02 ,  7.87857868564022e-03 ), (  1.43422027572355e-02 , -4.69856650191699e-02 ,  9.10461085344262e-03 ), (  1.43275767180269e-02 , -4.41374431611392e-02 , -2.49197110163824e-03 ), (  9.24541543566430e-03 , -3.70509593640707e-02 ,  3.38517921818640e-02 ), ( -1.11514134289469e-03 , -1.50363761218496e-02 ,  7.66272962861233e-02 ), ( -3.92164379332092e-03 ,  4.29421869707043e-03 ,  3.29027198923366e-02 ), ( -5.99967910186777e-03 ,  1.14100882546170e-02 ,  3.03085239625798e-02 ), ( -7.41733786811937e-03 ,  1.79915865282469e-02 ,  2.13927487362460e-02 ), ( -1.63594388549171e-02 ,  5.20252755586254e-02 , -3.89310930664074e-03 ), ( -9.74187732357992e-03 ,  3.57167216706750e-02 , -2.19161002769431e-02 ), ( -1.37816216212824e-02 ,  4.99938096396475e-02 , -2.87951941243782e-02 ), ( -1.87625613950851e-03 ,  1.46773844030486e-02 , -3.64899362824451e-02 ), (  1.09056209410313e-02 , -1.63583620058829e-02 , -7.32229830172713e-02 ), (  4.57146300390366e-03 , -1.10195764427398e-03 , -5.45081993441415e-02 ), (  3.59163170697864e-03 ,  5.70061800575523e-03 , -6.99959399808052e-02 ), (  7.26041751542733e-03 , -1.50528004946293e-02 , -3.15254859290255e-02 ), (  1.31397398961161e-02 , -4.14460138981812e-02 ,  1.71931122698228e-03 ), (  5.35631856761175e-04 ,  1.75395146515923e-03 , -1.41785278298944e-02 ), (  4.76117787198405e-04 ,  3.37239514763842e-03 , -2.01064513441219e-02 ), ( -6.59324679933045e-03 ,  2.06893842474070e-02 , -4.18476613147348e-04 ), ( -2.08366128212283e-02 ,  5.81893019564110e-02 ,  2.84506088586251e-02 ), ( -1.90659163881719e-02 ,  6.35178090703330e-02 , -1.64772486067613e-02 ), ( -2.27982067233440e-02 ,  7.55299015632438e-02 , -1.79567088892806e-02 ), ( -1.66994361211408e-02 ,  7.23394764221847e-02 , -8.35574744904818e-02 ), ( -1.97484391686672e-02 ,  8.64495918792104e-02 , -1.02547043382609e-01 ), ( -8.38045756030614e-03 ,  4.63758256138757e-02 , -8.36129911674442e-02 ), ( -1.86357970883621e-02 ,  6.68198521875454e-02 , -3.56982452867785e-02 ), ( -2.43419891146704e-02 ,  9.28096803384051e-02 , -6.95109079997762e-02 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 38, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 38, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: getnumatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: Executing script function "cv_getnumatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: getnumactiveatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: Executing script function "cv_getnumactiveatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: getnumactiveatomgroups
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: Executing script function "cv_getnumactiveatomgroups"
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 39
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 39, atoms_ids[size = 51] = { 3, 13, 23, 33, 43, 53, 63, 73, 83, 98, 0, 5, 9, 10, 11, 15, 19, 20, 21, 25, 29, 30, 31, 35, 39, 40, 41, 45, 49, 50, 51, 55, 59, 60, 61, 65, 69, 70, 71, 75, 79, 80, 81, 85, 89, 90, 91, 92, 93, 96, 100 }
+colvars: Step 39, atoms_refcount[size = 51] = { 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2 }
+colvars: Step 39, atoms_masses[size = 51] = { 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011 }
+colvars: Step 39, atoms_charges[size = 51] = { -0.1, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, -0.62, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, -0.27 }
+colvars: Step 39, atoms_positions[size = 51] = { (  6.87157498333425e+00 , -6.13675422114814e-01 , -4.80775874116678e-01 ), (  6.03584651544874e+00 , -2.56617724209356e-01 ,  3.27237784883838e+00 ), (  5.12298146209666e+00 ,  3.50813544845299e+00 ,  2.83712709500752e+00 ), (  2.74468414526742e+00 ,  3.17100784708891e+00 , -9.21054029925343e-02 ), (  1.30134291871749e+00 ,  1.65124561639393e-01 ,  1.66688264750346e+00 ), (  9.23601384288891e-01 ,  1.99465895288051e+00 ,  5.06889704417693e+00 ), ( -1.46198923284115e+00 ,  4.48031715232442e+00 ,  3.40319926113213e+00 ), ( -3.82819415986158e+00 ,  1.77494421812315e+00 ,  1.98445990283311e+00 ), ( -3.66146058229158e+00 ,  5.61986142826153e-02 ,  5.44089379923339e+00 ), ( -4.78936447974313e+00 ,  3.26644842590913e+00 ,  7.18028305985000e+00 ), (  8.22446419823708e+00 ,  3.18649479383647e-02 , -6.64989816298089e-01 ), (  7.02512809690057e+00 , -2.10177651263430e+00 , -8.10353649285075e-01 ), (  6.10347881602634e+00 , -3.14111133215889e-01 ,  8.08620807254842e-01 ), (  4.90951586819433e+00 , -1.39174597408468e-01 ,  7.64205571343543e-01 ), (  6.75967912376300e+00 , -3.29719511254224e-01 ,  1.97717689209792e+00 ), (  7.10356773210695e+00 , -3.61648239935162e-01 ,  4.40786888296440e+00 ), (  5.23476284386090e+00 ,  1.05404253320047e+00 ,  3.34338065865323e+00 ), (  4.11387917782663e+00 ,  1.00585174822796e+00 ,  3.82541674848885e+00 ), (  5.81339254735295e+00 ,  2.24322100046206e+00 ,  2.95431975882808e+00 ), (  6.25102951018724e+00 ,  4.41249148876516e+00 ,  2.27529791290682e+00 ), (  3.86473959226473e+00 ,  3.61351935232975e+00 ,  1.99350561105418e+00 ), (  2.86243185237433e+00 ,  4.15272030722413e+00 ,  2.40067179991724e+00 ), (  3.89930712935003e+00 ,  3.12050153326183e+00 ,  7.92469627135085e-01 ), (  3.14832911577605e+00 ,  2.66257363037078e+00 , -1.50810562408364e+00 ), (  1.65258828990459e+00 ,  2.29731686737542e+00 ,  4.67056353528188e-01 ), (  4.37681313203301e-01 ,  2.60898394417790e+00 ,  4.07267809645518e-01 ), (  2.01625769509659e+00 ,  1.11456398060063e+00 ,  1.02137791807099e+00 ), (  2.09838710685538e+00 , -1.09504095669704e+00 ,  2.01773344297118e+00 ), (  5.67045576176347e-01 ,  6.37854737588134e-01 ,  2.93300732368685e+00 ), ( -6.16431681139152e-01 ,  3.58395117129089e-01 ,  3.22070919727440e+00 ), (  1.29461765027048e+00 ,  1.44108174336442e+00 ,  3.78851433862067e+00 ), (  2.02683325967789e+00 ,  2.78974383813576e+00 ,  5.72677334241935e+00 ), ( -3.48478472967697e-01 ,  2.88375450522735e+00 ,  4.91591248425235e+00 ), ( -1.11449074228904e+00 ,  3.07387251773988e+00 ,  5.89863103463398e+00 ), ( -5.03205586227219e-01 ,  3.45366813907574e+00 ,  3.70091297429332e+00 ), ( -7.83422856191325e-01 ,  5.49518347305934e+00 ,  2.48952532366078e+00 ), ( -2.75719288661495e+00 ,  3.92377465660900e+00 ,  2.71671681985500e+00 ), ( -3.78410368192332e+00 ,  4.61312152041393e+00 ,  2.80132425973028e+00 ), ( -2.71971532554703e+00 ,  2.65755695955288e+00 ,  2.33911063249870e+00 ), ( -3.33555341340174e+00 ,  9.23051989092354e-01 ,  7.57539942689171e-01 ), ( -4.27884524745475e+00 ,  1.01447009982099e+00 ,  3.23166589702991e+00 ), ( -5.40680224570339e+00 ,  7.01759842820932e-01 ,  3.37647557412863e+00 ), ( -3.34976062208996e+00 ,  6.99485565685801e-01 ,  4.18343622948658e+00 ), ( -2.30616158940055e+00 , -2.54299022897329e-01 ,  6.14408467519650e+00 ), ( -4.47912226138258e+00 ,  9.89222211089516e-01 ,  6.42454983767422e+00 ), ( -5.35161281557211e+00 ,  5.14805563214696e-01 ,  7.16688596353334e+00 ), ( -6.26570637171555e+00 ,  3.59956388146635e+00 ,  6.81584237022505e+00 ), ( -7.05549269364421e+00 ,  4.29394444691956e+00 ,  7.51413706834312e+00 ), ( -6.60460337240091e+00 ,  3.18269197795597e+00 ,  5.57304171930707e+00 ), ( -4.13035777276138e+00 ,  2.25474987182156e+00 ,  6.43402213231196e+00 ), ( -4.00670158436284e+00 ,  4.65485176981042e+00 ,  7.28690738849568e+00 ) }
+colvars: Step 39, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 39, atom_groups_ids[size = 0] = 
+colvars: Step 39, atom_groups_refcount[size = 0] = 
+colvars: Step 39, atom_groups_masses[size = 0] = 
+colvars: Step 39, atom_groups_charges[size = 0] = 
+colvars: Step 39, atom_groups_coms[size = 0] = 
+colvars: Step 39, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 39, volmaps_ids[size = 0] = 
+colvars: Step 39, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 39
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   [3/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = fitting, cvc = 0
+colvars:   [1/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = main, cvc = 0
+colvars:   Calculating colvar "main", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar "fitting", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:     Colvar component no. 1 within colvar "one" has value (  9.99731715211329e-01 ,  1.44685704498021e-02 ,  1.18258865135862e-02 , -1.36859956861529e-02 ).
+colvars:   Calculating gradients of colvar "one".
+colvars:     Calculating fit gradients.
+colvars:     Colvar component no. 1 within colvar "main" has value (  6.87157498333425e+00 , -6.13675422114814e-01 , -4.80775874116678e-01 ,  6.03584651544874e+00 , -2.56617724209356e-01 ,  3.27237784883838e+00 ,  5.12298146209666e+00 ,  3.50813544845299e+00 ,  2.83712709500752e+00 ,  2.74468414526742e+00 ,  3.17100784708891e+00 , -9.21054029925343e-02 ,  1.30134291871749e+00 ,  1.65124561639393e-01 ,  1.66688264750346e+00 ,  9.23601384288891e-01 ,  1.99465895288051e+00 ,  5.06889704417693e+00 , -1.46198923284115e+00 ,  4.48031715232442e+00 ,  3.40319926113213e+00 , -3.82819415986158e+00 ,  1.77494421812315e+00 ,  1.98445990283311e+00 , -3.66146058229158e+00 ,  5.61986142826153e-02 ,  5.44089379923339e+00 , -4.78936447974313e+00 ,  3.26644842590913e+00 ,  7.18028305985000e+00 ).
+colvars:   Calculating gradients of colvar "main".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating gradients of colvar "main".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Colvar component no. 1 within colvar "fitting" has value (  8.22446419823708e+00 ,  3.18649479383647e-02 , -6.64989816298089e-01 ,  6.87157498333425e+00 , -6.13675422114814e-01 , -4.80775874116678e-01 ,  7.02512809690057e+00 , -2.10177651263430e+00 , -8.10353649285075e-01 ,  6.10347881602634e+00 , -3.14111133215889e-01 ,  8.08620807254842e-01 ,  4.90951586819433e+00 , -1.39174597408468e-01 ,  7.64205571343543e-01 ,  6.75967912376300e+00 , -3.29719511254224e-01 ,  1.97717689209792e+00 ,  6.03584651544874e+00 , -2.56617724209356e-01 ,  3.27237784883838e+00 ,  7.10356773210695e+00 , -3.61648239935162e-01 ,  4.40786888296440e+00 ,  5.23476284386090e+00 ,  1.05404253320047e+00 ,  3.34338065865323e+00 ,  4.11387917782663e+00 ,  1.00585174822796e+00 ,  3.82541674848885e+00 ,  5.81339254735295e+00 ,  2.24322100046206e+00 ,  2.95431975882808e+00 ,  5.12298146209666e+00 ,  3.50813544845299e+00 ,  2.83712709500752e+00 ,  6.25102951018724e+00 ,  4.41249148876516e+00 ,  2.27529791290682e+00 ,  3.86473959226473e+00 ,  3.61351935232975e+00 ,  1.99350561105418e+00 ,  2.86243185237433e+00 ,  4.15272030722413e+00 ,  2.40067179991724e+00 ,  3.89930712935003e+00 ,  3.12050153326183e+00 ,  7.92469627135085e-01 ,  2.74468414526742e+00 ,  3.17100784708891e+00 , -9.21054029925343e-02 ,  3.14832911577605e+00 ,  2.66257363037078e+00 , -1.50810562408364e+00 ,  1.65258828990459e+00 ,  2.29731686737542e+00 ,  4.67056353528188e-01 ,  4.37681313203301e-01 ,  2.60898394417790e+00 ,  4.07267809645518e-01 ,  2.01625769509659e+00 ,  1.11456398060063e+00 ,  1.02137791807099e+00 ,  1.30134291871749e+00 ,  1.65124561639393e-01 ,  1.66688264750346e+00 ,  2.09838710685538e+00 , -1.09504095669704e+00 ,  2.01773344297118e+00 ,  5.67045576176347e-01 ,  6.37854737588134e-01 ,  2.93300732368685e+00 , -6.16431681139152e-01 ,  3.58395117129089e-01 ,  3.22070919727440e+00 ,  1.29461765027048e+00 ,  1.44108174336442e+00 ,  3.78851433862067e+00 ,  9.23601384288891e-01 ,  1.99465895288051e+00 ,  5.06889704417693e+00 ,  2.02683325967789e+00 ,  2.78974383813576e+00 ,  5.72677334241935e+00 , -3.48478472967697e-01 ,  2.88375450522735e+00 ,  4.91591248425235e+00 , -1.11449074228904e+00 ,  3.07387251773988e+00 ,  5.89863103463398e+00 , -5.03205586227219e-01 ,  3.45366813907574e+00 ,  3.70091297429332e+00 , -1.46198923284115e+00 ,  4.48031715232442e+00 ,  3.40319926113213e+00 , -7.83422856191325e-01 ,  5.49518347305934e+00 ,  2.48952532366078e+00 , -2.75719288661495e+00 ,  3.92377465660900e+00 ,  2.71671681985500e+00 , -3.78410368192332e+00 ,  4.61312152041393e+00 ,  2.80132425973028e+00 , -2.71971532554703e+00 ,  2.65755695955288e+00 ,  2.33911063249870e+00 , -3.82819415986158e+00 ,  1.77494421812315e+00 ,  1.98445990283311e+00 , -3.33555341340174e+00 ,  9.23051989092354e-01 ,  7.57539942689171e-01 , -4.27884524745475e+00 ,  1.01447009982099e+00 ,  3.23166589702991e+00 , -5.40680224570339e+00 ,  7.01759842820932e-01 ,  3.37647557412863e+00 , -3.34976062208996e+00 ,  6.99485565685801e-01 ,  4.18343622948658e+00 , -3.66146058229158e+00 ,  5.61986142826153e-02 ,  5.44089379923339e+00 , -2.30616158940055e+00 , -2.54299022897329e-01 ,  6.14408467519650e+00 , -4.47912226138258e+00 ,  9.89222211089516e-01 ,  6.42454983767422e+00 , -5.35161281557211e+00 ,  5.14805563214696e-01 ,  7.16688596353334e+00 , -6.26570637171555e+00 ,  3.59956388146635e+00 ,  6.81584237022505e+00 , -7.05549269364421e+00 ,  4.29394444691956e+00 ,  7.51413706834312e+00 , -6.60460337240091e+00 ,  3.18269197795597e+00 ,  5.57304171930707e+00 , -4.13035777276138e+00 ,  2.25474987182156e+00 ,  6.43402213231196e+00 , -4.78936447974313e+00 ,  3.26644842590913e+00 ,  7.18028305985000e+00 , -4.00670158436284e+00 ,  4.65485176981042e+00 ,  7.28690738849568e+00 ).
+colvars:   Done calculating colvar "main".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:   Calculating gradients of colvar "fitting".
+colvars:     Done calculating gradients of colvar "fitting".
+colvars:   Done calculating colvar "fitting".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value (  9.99731715211329e-01 ,  1.44685704498021e-02 ,  1.18258865135862e-02 , -1.36859956861529e-02 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "main"'s properties.
+colvars:   Colvar "main" has value (  6.87157498333425e+00 , -6.13675422114814e-01 , -4.80775874116678e-01 ,  6.03584651544874e+00 , -2.56617724209356e-01 ,  3.27237784883838e+00 ,  5.12298146209666e+00 ,  3.50813544845299e+00 ,  2.83712709500752e+00 ,  2.74468414526742e+00 ,  3.17100784708891e+00 , -9.21054029925343e-02 ,  1.30134291871749e+00 ,  1.65124561639393e-01 ,  1.66688264750346e+00 ,  9.23601384288891e-01 ,  1.99465895288051e+00 ,  5.06889704417693e+00 , -1.46198923284115e+00 ,  4.48031715232442e+00 ,  3.40319926113213e+00 , -3.82819415986158e+00 ,  1.77494421812315e+00 ,  1.98445990283311e+00 , -3.66146058229158e+00 ,  5.61986142826153e-02 ,  5.44089379923339e+00 , -4.78936447974313e+00 ,  3.26644842590913e+00 ,  7.18028305985000e+00 ).
+colvars:   Done calculating colvar "main"'s properties.
+colvars:   Calculating colvar "fitting"'s properties.
+colvars:   Colvar "fitting" has value (  8.22446419823708e+00 ,  3.18649479383647e-02 , -6.64989816298089e-01 ,  6.87157498333425e+00 , -6.13675422114814e-01 , -4.80775874116678e-01 ,  7.02512809690057e+00 , -2.10177651263430e+00 , -8.10353649285075e-01 ,  6.10347881602634e+00 , -3.14111133215889e-01 ,  8.08620807254842e-01 ,  4.90951586819433e+00 , -1.39174597408468e-01 ,  7.64205571343543e-01 ,  6.75967912376300e+00 , -3.29719511254224e-01 ,  1.97717689209792e+00 ,  6.03584651544874e+00 , -2.56617724209356e-01 ,  3.27237784883838e+00 ,  7.10356773210695e+00 , -3.61648239935162e-01 ,  4.40786888296440e+00 ,  5.23476284386090e+00 ,  1.05404253320047e+00 ,  3.34338065865323e+00 ,  4.11387917782663e+00 ,  1.00585174822796e+00 ,  3.82541674848885e+00 ,  5.81339254735295e+00 ,  2.24322100046206e+00 ,  2.95431975882808e+00 ,  5.12298146209666e+00 ,  3.50813544845299e+00 ,  2.83712709500752e+00 ,  6.25102951018724e+00 ,  4.41249148876516e+00 ,  2.27529791290682e+00 ,  3.86473959226473e+00 ,  3.61351935232975e+00 ,  1.99350561105418e+00 ,  2.86243185237433e+00 ,  4.15272030722413e+00 ,  2.40067179991724e+00 ,  3.89930712935003e+00 ,  3.12050153326183e+00 ,  7.92469627135085e-01 ,  2.74468414526742e+00 ,  3.17100784708891e+00 , -9.21054029925343e-02 ,  3.14832911577605e+00 ,  2.66257363037078e+00 , -1.50810562408364e+00 ,  1.65258828990459e+00 ,  2.29731686737542e+00 ,  4.67056353528188e-01 ,  4.37681313203301e-01 ,  2.60898394417790e+00 ,  4.07267809645518e-01 ,  2.01625769509659e+00 ,  1.11456398060063e+00 ,  1.02137791807099e+00 ,  1.30134291871749e+00 ,  1.65124561639393e-01 ,  1.66688264750346e+00 ,  2.09838710685538e+00 , -1.09504095669704e+00 ,  2.01773344297118e+00 ,  5.67045576176347e-01 ,  6.37854737588134e-01 ,  2.93300732368685e+00 , -6.16431681139152e-01 ,  3.58395117129089e-01 ,  3.22070919727440e+00 ,  1.29461765027048e+00 ,  1.44108174336442e+00 ,  3.78851433862067e+00 ,  9.23601384288891e-01 ,  1.99465895288051e+00 ,  5.06889704417693e+00 ,  2.02683325967789e+00 ,  2.78974383813576e+00 ,  5.72677334241935e+00 , -3.48478472967697e-01 ,  2.88375450522735e+00 ,  4.91591248425235e+00 , -1.11449074228904e+00 ,  3.07387251773988e+00 ,  5.89863103463398e+00 , -5.03205586227219e-01 ,  3.45366813907574e+00 ,  3.70091297429332e+00 , -1.46198923284115e+00 ,  4.48031715232442e+00 ,  3.40319926113213e+00 , -7.83422856191325e-01 ,  5.49518347305934e+00 ,  2.48952532366078e+00 , -2.75719288661495e+00 ,  3.92377465660900e+00 ,  2.71671681985500e+00 , -3.78410368192332e+00 ,  4.61312152041393e+00 ,  2.80132425973028e+00 , -2.71971532554703e+00 ,  2.65755695955288e+00 ,  2.33911063249870e+00 , -3.82819415986158e+00 ,  1.77494421812315e+00 ,  1.98445990283311e+00 , -3.33555341340174e+00 ,  9.23051989092354e-01 ,  7.57539942689171e-01 , -4.27884524745475e+00 ,  1.01447009982099e+00 ,  3.23166589702991e+00 , -5.40680224570339e+00 ,  7.01759842820932e-01 ,  3.37647557412863e+00 , -3.34976062208996e+00 ,  6.99485565685801e-01 ,  4.18343622948658e+00 , -3.66146058229158e+00 ,  5.61986142826153e-02 ,  5.44089379923339e+00 , -2.30616158940055e+00 , -2.54299022897329e-01 ,  6.14408467519650e+00 , -4.47912226138258e+00 ,  9.89222211089516e-01 ,  6.42454983767422e+00 , -5.35161281557211e+00 ,  5.14805563214696e-01 ,  7.16688596353334e+00 , -6.26570637171555e+00 ,  3.59956388146635e+00 ,  6.81584237022505e+00 , -7.05549269364421e+00 ,  4.29394444691956e+00 ,  7.51413706834312e+00 , -6.60460337240091e+00 ,  3.18269197795597e+00 ,  5.57304171930707e+00 , -4.13035777276138e+00 ,  2.25474987182156e+00 ,  6.43402213231196e+00 , -4.78936447974313e+00 ,  3.26644842590913e+00 ,  7.18028305985000e+00 , -4.00670158436284e+00 ,  4.65485176981042e+00 ,  7.28690738849568e+00 ).
+colvars:   Done calculating colvar "fitting"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( -0.205562 , 17.1978 , 17.2824 , 18.0989 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( -0.205562 , 17.1978 , 17.2824 , 18.0989 ) to colvar "one".
+colvars: Adding total bias energy: 11.5258
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "main".
+colvars:   Done updating colvar "main".
+colvars:   Updating colvar "fitting".
+colvars:   Done updating colvar "fitting".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( -0.205562 , 17.1978 , 17.2824 , 18.0989 )
+colvars:   Applying force on main group :
+colvars:   ( -0.088349 , 0.385258 , -0.487139 )
+colvars:   ( 0.0171129 , 0.0392063 , -0.309903 )
+colvars:   ( -0.0474205 , 0.106845 , 0.0934601 )
+colvars:   ( -0.117742 , 0.311626 , 0.0674918 )
+colvars:   ( -0.0202591 , 0.118984 , -0.220526 )
+colvars:   ( 0.0847664 , -0.226518 , -0.0408902 )
+colvars:   ( 0.00564816 , -0.104898 , 0.316213 )
+colvars:   ( -0.0508777 , 0.0822372 , 0.215331 )
+colvars:   ( 0.0815265 , -0.236712 , 0.0276249 )
+colvars:   ( 0.135594 , -0.476027 , 0.338338 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.0243121 , -0.0991688 , 0.0967014 )
+colvars:   ( 0.0197729 , -0.0818665 , 0.0836688 )
+colvars:   ( 0.026521 , -0.0973126 , 0.0604989 )
+colvars:   ( 0.012202 , -0.0556855 , 0.0730166 )
+colvars:   ( 0.0123809 , -0.0535335 , 0.0617969 )
+colvars:   ( 0.00533681 , -0.0350105 , 0.0760494 )
+colvars:   ( -0.00278631 , -0.00812977 , 0.0696297 )
+colvars:   ( -0.00892181 , 0.00954179 , 0.0756767 )
+colvars:   ( -0.00222371 , -0.00286513 , 0.0405702 )
+colvars:   ( -0.00592164 , 0.00973218 , 0.0361562 )
+colvars:   ( 0.00270448 , -0.0132471 , 0.0199297 )
+colvars:   ( 0.00417866 , -0.0109825 , -0.0084778 )
+colvars:   ( 0.00926749 , -0.0225524 , -0.0262739 )
+colvars:   ( 0.00886021 , -0.0240917 , -0.0146431 )
+colvars:   ( 0.00679008 , -0.0138791 , -0.030199 )
+colvars:   ( 0.0151729 , -0.0469083 , -0.00167599 )
+colvars:   ( 0.0198913 , -0.0609574 , -0.00442633 )
+colvars:   ( 0.0278175 , -0.0886551 , 0.00791845 )
+colvars:   ( 0.014359 , -0.0469788 , 0.0091227 )
+colvars:   ( 0.0143456 , -0.0441336 , -0.00248381 )
+colvars:   ( 0.009255 , -0.0370404 , 0.0338695 )
+colvars:   ( 0.00299208 , -0.0210033 , 0.0483282 )
+colvars:   ( -0.00111936 , -0.0150203 , 0.0766368 )
+colvars:   ( -0.00392721 , 0.00429976 , 0.0328989 )
+colvars:   ( -0.0060068 , 0.0114139 , 0.0302931 )
+colvars:   ( -0.00742765 , 0.017994 , 0.0213938 )
+colvars:   ( -0.0133998 , 0.0408542 , 0.00385004 )
+colvars:   ( -0.0163809 , 0.05202 , -0.00389102 )
+colvars:   ( -0.00975292 , 0.0357088 , -0.0219284 )
+colvars:   ( -0.0137967 , 0.0499827 , -0.028819 )
+colvars:   ( -0.00187741 , 0.0146691 , -0.0364943 )
+colvars:   ( 0.00257847 , 0.00654055 , -0.0603668 )
+colvars:   ( 0.0109213 , -0.0163704 , -0.0732197 )
+colvars:   ( 0.00458055 , -0.00111301 , -0.0545271 )
+colvars:   ( 0.00360072 , 0.00568557 , -0.0700243 )
+colvars:   ( 0.0072723 , -0.0150583 , -0.0315427 )
+colvars:   ( 0.00871597 , -0.0217602 , -0.0224335 )
+colvars:   ( 0.0131588 , -0.0414431 , 0.00169894 )
+colvars:   ( 0.000540413 , 0.00174905 , -0.014218 )
+colvars:   ( 0.000481955 , 0.00336568 , -0.0201564 )
+colvars:   ( -0.00659816 , 0.0206854 , -0.000457496 )
+colvars:   ( -0.0148882 , 0.0446512 , 0.00734545 )
+colvars:   ( -0.0208602 , 0.058187 , 0.0284044 )
+colvars:   ( -0.0190849 , 0.063506 , -0.0165353 )
+colvars:   ( -0.0228209 , 0.0755161 , -0.0180268 )
+colvars:   ( -0.0167134 , 0.0723142 , -0.0836188 )
+colvars:   ( -0.0197653 , 0.0864192 , -0.102616 )
+colvars:   ( -0.00838404 , 0.0463531 , -0.0836695 )
+colvars:   ( -0.0186545 , 0.0668045 , -0.0357494 )
+colvars:   ( -0.0223311 , 0.0839872 , -0.059422 )
+colvars:   ( -0.0243676 , 0.0927859 , -0.0695589 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 39.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: colvarmodule::end_of_step(), step = 39.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "main".
+colvars:   End of step for colvar "fitting".
+colvars: ----------------------------------------------------------------------
+colvars: Step 39, atoms_new_colvar_forces = { ( -6.85760792996514e-02 ,  3.03391190372132e-01 , -4.03470465038437e-01 ), (  1.43266319462627e-02 ,  3.10765577955413e-02 , -2.40273727195948e-01 ), ( -4.32418115472581e-02 ,  9.58623311770647e-02 ,  8.49822855712108e-02 ), ( -9.78506393239423e-02 ,  2.50668249779756e-01 ,  6.30654919349158e-02 ), ( -1.72669714438695e-02 ,  9.79803550809251e-02 , -1.72197348799224e-01 ), (  7.13666644571403e-02 , -1.85663666663477e-01 , -3.70401934232006e-02 ), (  8.22663282605456e-03 , -9.83576242859786e-02 ,  2.55846331786987e-01 ), ( -4.21617012069781e-02 ,  6.04769641875639e-02 ,  1.92897427331650e-01 ), (  6.66383033413408e-02 , -1.92060723280848e-01 ,  3.49703055971522e-02 ), (  1.13262969450725e-01 , -3.92040115424842e-01 ,  2.78915680074420e-01 ), (  2.43120615818261e-02 , -9.91687871383143e-02 ,  9.67014422689912e-02 ), (  2.65210286567995e-02 , -9.73126436762223e-02 ,  6.04989195122588e-02 ), (  1.22019876372008e-02 , -5.56854705073975e-02 ,  7.30166371651342e-02 ), (  1.23809460844627e-02 , -5.35335097256021e-02 ,  6.17968896446734e-02 ), (  5.33680866413097e-03 , -3.50104986769917e-02 ,  7.60494168987403e-02 ), ( -8.92180929547345e-03 ,  9.54178500425501e-03 ,  7.56767473291032e-02 ), ( -2.22371115869815e-03 , -2.86513208581138e-03 ,  4.05702084627808e-02 ), ( -5.92164461686847e-03 ,  9.73218229005274e-03 ,  3.61562278670125e-02 ), (  2.70448252725674e-03 , -1.32471106341959e-02 ,  1.99297111740999e-02 ), (  9.26749253439036e-03 , -2.25524145633818e-02 , -2.62739003345519e-02 ), (  8.86020893235890e-03 , -2.40916843932129e-02 , -1.46430826543643e-02 ), (  6.79008106829279e-03 , -1.38790942151789e-02 , -3.01990451011923e-02 ), (  1.51728533578123e-02 , -4.69082884526167e-02 , -1.67599335757658e-03 ), (  2.78174735877192e-02 , -8.86550992426879e-02 ,  7.91844579743057e-03 ), (  1.43590192425672e-02 , -4.69788314968345e-02 ,  9.12269597050373e-03 ), (  1.43455946611162e-02 , -4.41335513916129e-02 , -2.48380726608011e-03 ), (  9.25500305278823e-03 , -3.70404219689551e-02 ,  3.38695002708129e-02 ), ( -1.11936165716940e-03 , -1.50202702602189e-02 ,  7.66368011977586e-02 ), ( -3.92721222202761e-03 ,  4.29975912649859e-03 ,  3.28989332702641e-02 ), ( -6.00679980196899e-03 ,  1.14138917306432e-02 ,  3.02930976450661e-02 ), ( -7.42765119826019e-03 ,  1.79940255100833e-02 ,  2.13937723184561e-02 ), ( -1.63809278079067e-02 ,  5.20200431521571e-02 , -3.89101834427696e-03 ), ( -9.75291630201698e-03 ,  3.57088137252074e-02 , -2.19283949849110e-02 ), ( -1.37966814091787e-02 ,  4.99827360070345e-02 , -2.88190408100287e-02 ), ( -1.87740684913845e-03 ,  1.46690549469220e-02 , -3.64943197340017e-02 ), (  1.09213485123972e-02 , -1.63703636169440e-02 , -7.32197132080786e-02 ), (  4.58054909200224e-03 , -1.11301381598286e-03 , -5.45270632193023e-02 ), (  3.60071564144862e-03 ,  5.68556530723009e-03 , -7.00243396038003e-02 ), (  7.27230082340125e-03 , -1.50582502822534e-02 , -3.15426687678145e-02 ), (  1.31588021489714e-02 , -4.14431027325794e-02 ,  1.69893986732982e-03 ), (  5.40413457436425e-04 ,  1.74904516444122e-03 , -1.42180257520665e-02 ), (  4.81955385624934e-04 ,  3.36568253909036e-03 , -2.01564103345880e-02 ), ( -6.59816426575165e-03 ,  2.06853833091742e-02 , -4.57496077723089e-04 ), ( -2.08601693150008e-02 ,  5.81869588982627e-02 ,  2.84043742803996e-02 ), ( -1.90849481901457e-02 ,  6.35059990249224e-02 , -1.65352950682017e-02 ), ( -2.28209467504911e-02 ,  7.55161082636293e-02 , -1.80267509733149e-02 ), ( -1.67134328831537e-02 ,  7.23142221324330e-02 , -8.36188006345148e-02 ), ( -1.97652753228755e-02 ,  8.64191632927915e-02 , -1.02615606437546e-01 ), ( -8.38403595659016e-03 ,  4.63531251980092e-02 , -8.36694766979938e-02 ), ( -1.86544506501744e-02 ,  6.68045394632732e-02 , -3.57494057868077e-02 ), ( -2.43675801969379e-02 ,  9.27859360530459e-02 , -6.95588936316067e-02 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 39, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 39, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: getnumatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumatoms"
+colvars: Executing script function "cv_getnumatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: getnumactiveatoms
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatoms"
+colvars: Executing script function "cv_getnumactiveatoms"
+colvars: Called script run with 2 args:
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: cv
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: getnumactiveatomgroups
+colvars: Using simple-cast script::obj_to_str(): result = "cv"
+colvars: Using simple-cast script::obj_to_str(): result = "getnumactiveatomgroups"
+colvars: Executing script function "cv_getnumactiveatomgroups"
+colvars: ----------------------------------------------------------------------
+colvars: colvarproxy_namd, step no. 40
+colvars: Updating atomic data arrays.
+colvars: Updating positions arrays.
+colvars: Updating group positions arrays.
+colvars: Updating grid objects.
+colvars: ----------------------------------------------------------------------
+colvars: Step 40, atoms_ids[size = 51] = { 3, 13, 23, 33, 43, 53, 63, 73, 83, 98, 0, 5, 9, 10, 11, 15, 19, 20, 21, 25, 29, 30, 31, 35, 39, 40, 41, 45, 49, 50, 51, 55, 59, 60, 61, 65, 69, 70, 71, 75, 79, 80, 81, 85, 89, 90, 91, 92, 93, 96, 100 }
+colvars: Step 40, atoms_refcount[size = 51] = { 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2 }
+colvars: Step 40, atoms_masses[size = 51] = { 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 12.011, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 14.007, 12.011, 12.011, 15.999, 12.011, 15.999, 14.007, 14.007, 12.011 }
+colvars: Step 40, atoms_charges[size = 51] = { -0.1, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, 0.07, -0.62, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, -0.47, -0.27, 0.51, -0.51, 0.55, -0.55, -0.62, -0.47, -0.27 }
+colvars: Step 40, atoms_positions[size = 51] = { (  6.86762086454639e+00 , -6.12717338266719e-01 , -4.73911119543950e-01 ), (  6.04174239176985e+00 , -2.57206575787504e-01 ,  3.28069167157503e+00 ), (  5.12461111010113e+00 ,  3.50635311035087e+00 ,  2.83318842219880e+00 ), (  2.74273313180385e+00 ,  3.18393927032603e+00 , -9.85220417145884e-02 ), (  1.29926803223596e+00 ,  1.62079796397793e-01 ,  1.67095756584156e+00 ), (  9.23641521129327e-01 ,  1.99756657778026e+00 ,  5.07311925885661e+00 ), ( -1.46759415183722e+00 ,  4.48135855088138e+00 ,  3.39730742765171e+00 ), ( -3.82836206981185e+00 ,  1.76992941185088e+00 ,  1.98019646652893e+00 ), ( -3.66131282078092e+00 ,  5.55259716682087e-02 ,  5.43563780321032e+00 ), ( -4.78721531273728e+00 ,  3.26360424705940e+00 ,  7.17517303263219e+00 ), (  8.21486247008991e+00 ,  3.00039497048974e-02 , -6.60697462712691e-01 ), (  7.03023272897269e+00 , -2.10658024555681e+00 , -8.04136728435112e-01 ), (  6.10591660712888e+00 , -3.14205944761017e-01 ,  8.04504142528586e-01 ), (  4.90090775892793e+00 , -1.37782672034107e-01 ,  7.66123043173235e-01 ), (  6.75298740911122e+00 , -3.30248914398086e-01 ,  1.97716536336984e+00 ), (  7.09766643481576e+00 , -3.64437190081014e-01 ,  4.41260338699156e+00 ), (  5.23259794116129e+00 ,  1.05436526581157e+00 ,  3.34523999068699e+00 ), (  4.10965021058945e+00 ,  1.00765644801206e+00 ,  3.83368368896025e+00 ), (  5.80858258831952e+00 ,  2.24313378785624e+00 ,  2.95231539595336e+00 ), (  6.24443163021879e+00 ,  4.40766497604838e+00 ,  2.27270310625019e+00 ), (  3.86818232420693e+00 ,  3.61056252510868e+00 ,  1.99225972570684e+00 ), (  2.86643915626076e+00 ,  4.15129275381282e+00 ,  2.39862977668293e+00 ), (  3.90040264363905e+00 ,  3.11250949114855e+00 ,  7.96053616984078e-01 ), (  3.15028578917481e+00 ,  2.66278064890697e+00 , -1.50309530883071e+00 ), (  1.66209349279360e+00 ,  2.30495719794052e+00 ,  4.74979039465087e-01 ), (  4.42142096179045e-01 ,  2.60794345473079e+00 ,  4.01556184417888e-01 ), (  2.01726996322042e+00 ,  1.12038844936051e+00 ,  1.01198850049651e+00 ), (  2.09982379624525e+00 , -1.09519585304460e+00 ,  2.01311655126484e+00 ), (  5.66268392317114e-01 ,  6.44411030333318e-01 ,  2.93545758947663e+00 ), ( -6.18281281150510e-01 ,  3.58454923985819e-01 ,  3.22324537831926e+00 ), (  1.29765874841298e+00 ,  1.44332296356401e+00 ,  3.78855451911896e+00 ), (  2.02515014278286e+00 ,  2.79394318413907e+00 ,  5.72833915031846e+00 ), ( -3.45150604495941e-01 ,  2.88161089859454e+00 ,  4.91674033112903e+00 ), ( -1.11331269173090e+00 ,  3.07408037932750e+00 ,  5.89675742663844e+00 ), ( -4.98195197065596e-01 ,  3.44480643014558e+00 ,  3.69245143973537e+00 ), ( -7.84558308207997e-01 ,  5.50346198341422e+00 ,  2.48928992130295e+00 ), ( -2.75786403917046e+00 ,  3.92504718557584e+00 ,  2.71940209514984e+00 ), ( -3.78085159299383e+00 ,  4.61636162358473e+00 ,  2.79749059739920e+00 ), ( -2.72175683744148e+00 ,  2.65768944779769e+00 ,  2.33366554999501e+00 ), ( -3.33238449414696e+00 ,  9.30098455178843e-01 ,  7.54153994227610e-01 ), ( -4.27817669645113e+00 ,  1.01230827582551e+00 ,  3.22603647756983e+00 ), ( -5.40413007764400e+00 ,  6.94964424965218e-01 ,  3.38161647544399e+00 ), ( -3.34724671181829e+00 ,  6.95399213709320e-01 ,  4.18609287427902e+00 ), ( -2.29703042167362e+00 , -2.48666237490752e-01 ,  6.14849732461339e+00 ), ( -4.47429163821902e+00 ,  9.93809554940076e-01 ,  6.42347308377283e+00 ), ( -5.35121077038599e+00 ,  5.08137902098545e-01 ,  7.16226945729229e+00 ), ( -6.26013163516562e+00 ,  3.60076232322739e+00 ,  6.82644344781004e+00 ), ( -7.05853462677926e+00 ,  4.28980729398599e+00 ,  7.51013468005025e+00 ), ( -6.60525671782407e+00 ,  3.18495912575661e+00 ,  5.57599900685142e+00 ), ( -4.13508602386485e+00 ,  2.25715456448337e+00 ,  6.43511565704307e+00 ), ( -4.00767500939247e+00 ,  4.66160981547131e+00 ,  7.28700289556107e+00 ) }
+colvars: Step 40, atoms_total_forces[size = 51] = { (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ), (  0.00000000000000e+00 ,  0.00000000000000e+00 ,  0.00000000000000e+00 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 40, atom_groups_ids[size = 0] = 
+colvars: Step 40, atom_groups_refcount[size = 0] = 
+colvars: Step 40, atom_groups_masses[size = 0] = 
+colvars: Step 40, atom_groups_charges[size = 0] = 
+colvars: Step 40, atom_groups_coms[size = 0] = 
+colvars: Step 40, atom_groups_total_forces[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 40, volmaps_ids[size = 0] = 
+colvars: Step 40, volmaps_values[size = 0] = 
+colvars: ----------------------------------------------------------------------
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module, step no. 40
+colvars: Calculating collective variables.
+colvars:   [0/4]: calc_colvars_items_smp(), first = 0, last = 0, cv = one, cvc = 0
+colvars:   Calculating colvar "one", components 0 through 1.
+colvars:   [3/4]: calc_colvars_items_smp(), first = 1, last = 1, cv = main, cvc = 0
+colvars:   Calculating colvar "main", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:   Calculating colvar components.
+colvars:   [1/4]: calc_colvars_items_smp(), first = 2, last = 2, cv = fitting, cvc = 0
+colvars:   Calculating colvar "fitting", components 0 through 1.
+colvars:   Calculating colvar components.
+colvars:     Colvar component no. 1 within colvar "main" has value (  6.86762086454639e+00 , -6.12717338266719e-01 , -4.73911119543950e-01 ,  6.04174239176985e+00 , -2.57206575787504e-01 ,  3.28069167157503e+00 ,  5.12461111010113e+00 ,  3.50635311035087e+00 ,  2.83318842219880e+00 ,  2.74273313180385e+00 ,  3.18393927032603e+00 , -9.85220417145884e-02 ,  1.29926803223596e+00 ,  1.62079796397793e-01 ,  1.67095756584156e+00 ,  9.23641521129327e-01 ,  1.99756657778026e+00 ,  5.07311925885661e+00 , -1.46759415183722e+00 ,  4.48135855088138e+00 ,  3.39730742765171e+00 , -3.82836206981185e+00 ,  1.76992941185088e+00 ,  1.98019646652893e+00 , -3.66131282078092e+00 ,  5.55259716682087e-02 ,  5.43563780321032e+00 , -4.78721531273728e+00 ,  3.26360424705940e+00 ,  7.17517303263219e+00 ).
+colvars:   Calculating gradients of colvar "main".
+colvars:     Done calculating gradients of colvar "main".
+colvars:   Done calculating colvar "main".
+colvars:     Colvar component no. 1 within colvar "one" has value (  9.99739707661452e-01 ,  1.42661905629674e-02 ,  1.15959419288222e-02 , -1.35102502789137e-02 ).
+colvars:   Calculating gradients of colvar "one".
+colvars:     Calculating fit gradients.
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Colvar component no. 1 within colvar "fitting" has value (  8.21486247008991e+00 ,  3.00039497048974e-02 , -6.60697462712691e-01 ,  6.86762086454639e+00 , -6.12717338266719e-01 , -4.73911119543950e-01 ,  7.03023272897269e+00 , -2.10658024555681e+00 , -8.04136728435112e-01 ,  6.10591660712888e+00 , -3.14205944761017e-01 ,  8.04504142528586e-01 ,  4.90090775892793e+00 , -1.37782672034107e-01 ,  7.66123043173235e-01 ,  6.75298740911122e+00 , -3.30248914398086e-01 ,  1.97716536336984e+00 ,  6.04174239176985e+00 , -2.57206575787504e-01 ,  3.28069167157503e+00 ,  7.09766643481576e+00 , -3.64437190081014e-01 ,  4.41260338699156e+00 ,  5.23259794116129e+00 ,  1.05436526581157e+00 ,  3.34523999068699e+00 ,  4.10965021058945e+00 ,  1.00765644801206e+00 ,  3.83368368896025e+00 ,  5.80858258831952e+00 ,  2.24313378785624e+00 ,  2.95231539595336e+00 ,  5.12461111010113e+00 ,  3.50635311035087e+00 ,  2.83318842219880e+00 ,  6.24443163021879e+00 ,  4.40766497604838e+00 ,  2.27270310625019e+00 ,  3.86818232420693e+00 ,  3.61056252510868e+00 ,  1.99225972570684e+00 ,  2.86643915626076e+00 ,  4.15129275381282e+00 ,  2.39862977668293e+00 ,  3.90040264363905e+00 ,  3.11250949114855e+00 ,  7.96053616984078e-01 ,  2.74273313180385e+00 ,  3.18393927032603e+00 , -9.85220417145884e-02 ,  3.15028578917481e+00 ,  2.66278064890697e+00 , -1.50309530883071e+00 ,  1.66209349279360e+00 ,  2.30495719794052e+00 ,  4.74979039465087e-01 ,  4.42142096179045e-01 ,  2.60794345473079e+00 ,  4.01556184417888e-01 ,  2.01726996322042e+00 ,  1.12038844936051e+00 ,  1.01198850049651e+00 ,  1.29926803223596e+00 ,  1.62079796397793e-01 ,  1.67095756584156e+00 ,  2.09982379624525e+00 , -1.09519585304460e+00 ,  2.01311655126484e+00 ,  5.66268392317114e-01 ,  6.44411030333318e-01 ,  2.93545758947663e+00 , -6.18281281150510e-01 ,  3.58454923985819e-01 ,  3.22324537831926e+00 ,  1.29765874841298e+00 ,  1.44332296356401e+00 ,  3.78855451911896e+00 ,  9.23641521129327e-01 ,  1.99756657778026e+00 ,  5.07311925885661e+00 ,  2.02515014278286e+00 ,  2.79394318413907e+00 ,  5.72833915031846e+00 , -3.45150604495941e-01 ,  2.88161089859454e+00 ,  4.91674033112903e+00 , -1.11331269173090e+00 ,  3.07408037932750e+00 ,  5.89675742663844e+00 , -4.98195197065596e-01 ,  3.44480643014558e+00 ,  3.69245143973537e+00 , -1.46759415183722e+00 ,  4.48135855088138e+00 ,  3.39730742765171e+00 , -7.84558308207997e-01 ,  5.50346198341422e+00 ,  2.48928992130295e+00 , -2.75786403917046e+00 ,  3.92504718557584e+00 ,  2.71940209514984e+00 , -3.78085159299383e+00 ,  4.61636162358473e+00 ,  2.79749059739920e+00 , -2.72175683744148e+00 ,  2.65768944779769e+00 ,  2.33366554999501e+00 , -3.82836206981185e+00 ,  1.76992941185088e+00 ,  1.98019646652893e+00 , -3.33238449414696e+00 ,  9.30098455178843e-01 ,  7.54153994227610e-01 , -4.27817669645113e+00 ,  1.01230827582551e+00 ,  3.22603647756983e+00 , -5.40413007764400e+00 ,  6.94964424965218e-01 ,  3.38161647544399e+00 , -3.34724671181829e+00 ,  6.95399213709320e-01 ,  4.18609287427902e+00 , -3.66131282078092e+00 ,  5.55259716682087e-02 ,  5.43563780321032e+00 , -2.29703042167362e+00 , -2.48666237490752e-01 ,  6.14849732461339e+00 , -4.47429163821902e+00 ,  9.93809554940076e-01 ,  6.42347308377283e+00 , -5.35121077038599e+00 ,  5.08137902098545e-01 ,  7.16226945729229e+00 , -6.26013163516562e+00 ,  3.60076232322739e+00 ,  6.82644344781004e+00 , -7.05853462677926e+00 ,  4.28980729398599e+00 ,  7.51013468005025e+00 , -6.60525671782407e+00 ,  3.18495912575661e+00 ,  5.57599900685142e+00 , -4.13508602386485e+00 ,  2.25715456448337e+00 ,  6.43511565704307e+00 , -4.78721531273728e+00 ,  3.26360424705940e+00 ,  7.17517303263219e+00 , -4.00767500939247e+00 ,  4.66160981547131e+00 ,  7.28700289556107e+00 ).
+colvars:     ( 0 , 0 , 0 )
+colvars:   Calculating gradients of colvar "fitting".
+colvars:     Done calculating gradients of colvar "fitting".
+colvars:   Done calculating colvar "fitting".
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     ( 0 , 0 , 0 )
+colvars:     Done calculating fit gradients.
+colvars:     Done calculating gradients of colvar "one".
+colvars:   Done calculating colvar "one".
+colvars:   Calculating colvar "one"'s properties.
+colvars:   Colvar "one" has value (  9.99739707661452e-01 ,  1.42661905629674e-02 ,  1.15959419288222e-02 , -1.35102502789137e-02 ).
+colvars:   Done calculating colvar "one"'s properties.
+colvars:   Calculating colvar "main"'s properties.
+colvars:   Colvar "main" has value (  6.86762086454639e+00 , -6.12717338266719e-01 , -4.73911119543950e-01 ,  6.04174239176985e+00 , -2.57206575787504e-01 ,  3.28069167157503e+00 ,  5.12461111010113e+00 ,  3.50635311035087e+00 ,  2.83318842219880e+00 ,  2.74273313180385e+00 ,  3.18393927032603e+00 , -9.85220417145884e-02 ,  1.29926803223596e+00 ,  1.62079796397793e-01 ,  1.67095756584156e+00 ,  9.23641521129327e-01 ,  1.99756657778026e+00 ,  5.07311925885661e+00 , -1.46759415183722e+00 ,  4.48135855088138e+00 ,  3.39730742765171e+00 , -3.82836206981185e+00 ,  1.76992941185088e+00 ,  1.98019646652893e+00 , -3.66131282078092e+00 ,  5.55259716682087e-02 ,  5.43563780321032e+00 , -4.78721531273728e+00 ,  3.26360424705940e+00 ,  7.17517303263219e+00 ).
+colvars:   Done calculating colvar "main"'s properties.
+colvars:   Calculating colvar "fitting"'s properties.
+colvars:   Colvar "fitting" has value (  8.21486247008991e+00 ,  3.00039497048974e-02 , -6.60697462712691e-01 ,  6.86762086454639e+00 , -6.12717338266719e-01 , -4.73911119543950e-01 ,  7.03023272897269e+00 , -2.10658024555681e+00 , -8.04136728435112e-01 ,  6.10591660712888e+00 , -3.14205944761017e-01 ,  8.04504142528586e-01 ,  4.90090775892793e+00 , -1.37782672034107e-01 ,  7.66123043173235e-01 ,  6.75298740911122e+00 , -3.30248914398086e-01 ,  1.97716536336984e+00 ,  6.04174239176985e+00 , -2.57206575787504e-01 ,  3.28069167157503e+00 ,  7.09766643481576e+00 , -3.64437190081014e-01 ,  4.41260338699156e+00 ,  5.23259794116129e+00 ,  1.05436526581157e+00 ,  3.34523999068699e+00 ,  4.10965021058945e+00 ,  1.00765644801206e+00 ,  3.83368368896025e+00 ,  5.80858258831952e+00 ,  2.24313378785624e+00 ,  2.95231539595336e+00 ,  5.12461111010113e+00 ,  3.50635311035087e+00 ,  2.83318842219880e+00 ,  6.24443163021879e+00 ,  4.40766497604838e+00 ,  2.27270310625019e+00 ,  3.86818232420693e+00 ,  3.61056252510868e+00 ,  1.99225972570684e+00 ,  2.86643915626076e+00 ,  4.15129275381282e+00 ,  2.39862977668293e+00 ,  3.90040264363905e+00 ,  3.11250949114855e+00 ,  7.96053616984078e-01 ,  2.74273313180385e+00 ,  3.18393927032603e+00 , -9.85220417145884e-02 ,  3.15028578917481e+00 ,  2.66278064890697e+00 , -1.50309530883071e+00 ,  1.66209349279360e+00 ,  2.30495719794052e+00 ,  4.74979039465087e-01 ,  4.42142096179045e-01 ,  2.60794345473079e+00 ,  4.01556184417888e-01 ,  2.01726996322042e+00 ,  1.12038844936051e+00 ,  1.01198850049651e+00 ,  1.29926803223596e+00 ,  1.62079796397793e-01 ,  1.67095756584156e+00 ,  2.09982379624525e+00 , -1.09519585304460e+00 ,  2.01311655126484e+00 ,  5.66268392317114e-01 ,  6.44411030333318e-01 ,  2.93545758947663e+00 , -6.18281281150510e-01 ,  3.58454923985819e-01 ,  3.22324537831926e+00 ,  1.29765874841298e+00 ,  1.44332296356401e+00 ,  3.78855451911896e+00 ,  9.23641521129327e-01 ,  1.99756657778026e+00 ,  5.07311925885661e+00 ,  2.02515014278286e+00 ,  2.79394318413907e+00 ,  5.72833915031846e+00 , -3.45150604495941e-01 ,  2.88161089859454e+00 ,  4.91674033112903e+00 , -1.11331269173090e+00 ,  3.07408037932750e+00 ,  5.89675742663844e+00 , -4.98195197065596e-01 ,  3.44480643014558e+00 ,  3.69245143973537e+00 , -1.46759415183722e+00 ,  4.48135855088138e+00 ,  3.39730742765171e+00 , -7.84558308207997e-01 ,  5.50346198341422e+00 ,  2.48928992130295e+00 , -2.75786403917046e+00 ,  3.92504718557584e+00 ,  2.71940209514984e+00 , -3.78085159299383e+00 ,  4.61636162358473e+00 ,  2.79749059739920e+00 , -2.72175683744148e+00 ,  2.65768944779769e+00 ,  2.33366554999501e+00 , -3.82836206981185e+00 ,  1.76992941185088e+00 ,  1.98019646652893e+00 , -3.33238449414696e+00 ,  9.30098455178843e-01 ,  7.54153994227610e-01 , -4.27817669645113e+00 ,  1.01230827582551e+00 ,  3.22603647756983e+00 , -5.40413007764400e+00 ,  6.94964424965218e-01 ,  3.38161647544399e+00 , -3.34724671181829e+00 ,  6.95399213709320e-01 ,  4.18609287427902e+00 , -3.66131282078092e+00 ,  5.55259716682087e-02 ,  5.43563780321032e+00 , -2.29703042167362e+00 , -2.48666237490752e-01 ,  6.14849732461339e+00 , -4.47429163821902e+00 ,  9.93809554940076e-01 ,  6.42347308377283e+00 , -5.35121077038599e+00 ,  5.08137902098545e-01 ,  7.16226945729229e+00 , -6.26013163516562e+00 ,  3.60076232322739e+00 ,  6.82644344781004e+00 , -7.05853462677926e+00 ,  4.28980729398599e+00 ,  7.51013468005025e+00 , -6.60525671782407e+00 ,  3.18495912575661e+00 ,  5.57599900685142e+00 , -4.13508602386485e+00 ,  2.25715456448337e+00 ,  6.43511565704307e+00 , -4.78721531273728e+00 ,  3.26360424705940e+00 ,  7.17517303263219e+00 , -4.00767500939247e+00 ,  4.66160981547131e+00 ,  7.28700289556107e+00 ).
+colvars:   Done calculating colvar "fitting"'s properties.
+colvars: Updating collective variable biases.
+colvars:   [0/4]: calc_cv_biases_smp(), first = 0, last = 0, bias = harmonic1
+colvars:   Updating the harmonic bias "harmonic1".
+colvars:   Done updating the restraint bias "harmonic1".
+colvars:   Current forces for the restraint bias "harmonic1": { ( -0.201549 , 17.205 , 17.2905 , 18.0939 ) }.
+colvars: Collecting forces from all biases.
+colvars:   Communicating a force to colvar "one".
+colvars:   Adding biasing force ( -0.201549 , 17.205 , 17.2905 , 18.0939 ) to colvar "one".
+colvars: Adding total bias energy: 11.53
+colvars: Updating the internal degrees of freedom of colvars (if they have any).
+colvars:   Updating colvar "one".
+colvars:   Done updating colvar "one".
+colvars:   Updating colvar "main".
+colvars:   Done updating colvar "main".
+colvars:   Updating colvar "fitting".
+colvars:   Done updating colvar "fitting".
+colvars: Adding total colvar energy: 0
+colvars: Communicating forces from the colvars to the atoms.
+colvars:   Communicating forces from colvar "one".
+colvars:   Force to be applied: ( -0.201549 , 17.205 , 17.2905 , 18.0939 )
+colvars:   Applying force on main group :
+colvars:   ( -0.0883248 , 0.385093 , -0.487654 )
+colvars:   ( 0.0172183 , 0.0388953 , -0.310013 )
+colvars:   ( -0.0474577 , 0.10686 , 0.0936071 )
+colvars:   ( -0.117871 , 0.311869 , 0.0673534 )
+colvars:   ( -0.0202436 , 0.118937 , -0.220801 )
+colvars:   ( 0.084863 , -0.226712 , -0.0407557 )
+colvars:   ( 0.00559067 , -0.104738 , 0.316505 )
+colvars:   ( -0.0509985 , 0.082562 , 0.215293 )
+colvars:   ( 0.0815747 , -0.236729 , 0.0276524 )
+colvars:   ( 0.135649 , -0.476037 , 0.338813 )
+colvars:   Applying force on the fitting group of main group:
+colvars:   ( 0.0243381 , -0.0991436 , 0.0967656 )
+colvars:   ( 0.0197924 , -0.0818427 , 0.0837345 )
+colvars:   ( 0.0265475 , -0.0972929 , 0.0605707 )
+colvars:   ( 0.012213 , -0.0556644 , 0.0730707 )
+colvars:   ( 0.0123931 , -0.0535163 , 0.0618414 )
+colvars:   ( 0.00533908 , -0.0349877 , 0.0761042 )
+colvars:   ( -0.00279328 , -0.00810871 , 0.0696743 )
+colvars:   ( -0.00893702 , 0.00956575 , 0.075726 )
+colvars:   ( -0.00222998 , -0.00285083 , 0.0406068 )
+colvars:   ( -0.00593131 , 0.00974426 , 0.0361818 )
+colvars:   ( 0.00270299 , -0.0132363 , 0.0199717 )
+colvars:   ( 0.00417884 , -0.0109782 , -0.00844224 )
+colvars:   ( 0.00927227 , -0.0225505 , -0.0262293 )
+colvars:   ( 0.00886706 , -0.0240905 , -0.0146143 )
+colvars:   ( 0.00679507 , -0.0138822 , -0.0301804 )
+colvars:   ( 0.0151875 , -0.0469047 , -0.00164186 )
+colvars:   ( 0.0199127 , -0.0609561 , -0.00439774 )
+colvars:   ( 0.0278481 , -0.0886511 , 0.00795666 )
+colvars:   ( 0.0143753 , -0.0469761 , 0.00914084 )
+colvars:   ( 0.0143627 , -0.0441347 , -0.00247533 )
+colvars:   ( 0.00926543 , -0.0370322 , 0.0338893 )
+colvars:   ( 0.00299633 , -0.0209932 , 0.0483387 )
+colvars:   ( -0.00112005 , -0.0150034 , 0.0766529 )
+colvars:   ( -0.00393094 , 0.00430623 , 0.0328987 )
+colvars:   ( -0.00601187 , 0.0114183 , 0.0302825 )
+colvars:   ( -0.00743663 , 0.0179994 , 0.021396 )
+colvars:   ( -0.0134158 , 0.0408557 , 0.00384319 )
+colvars:   ( -0.0164019 , 0.0520218 , -0.00389172 )
+colvars:   ( -0.00976432 , 0.0357039 , -0.0219424 )
+colvars:   ( -0.013812 , 0.0499752 , -0.0288441 )
+colvars:   ( -0.00188014 , 0.0146614 , -0.0365022 )
+colvars:   ( 0.0025813 , 0.00652686 , -0.0603804 )
+colvars:   ( 0.010933 , -0.0163859 , -0.0732233 )
+colvars:   ( 0.00458721 , -0.00112738 , -0.0545483 )
+colvars:   ( 0.00360687 , 0.00566677 , -0.0700555 )
+colvars:   ( 0.00728271 , -0.0150682 , -0.0315597 )
+colvars:   ( 0.0087295 , -0.02177 , -0.0224574 )
+colvars:   ( 0.0131778 , -0.0414477 , 0.00168347 )
+colvars:   ( 0.000545322 , 0.00174003 , -0.014253 )
+colvars:   ( 0.000487858 , 0.00335387 , -0.0202009 )
+colvars:   ( -0.00660199 , 0.0206801 , -0.000491529 )
+colvars:   ( -0.014901 , 0.0446469 , 0.00730146 )
+colvars:   ( -0.0208805 , 0.0581882 , 0.0283655 )
+colvars:   ( -0.0191027 , 0.0634963 , -0.0165888 )
+colvars:   ( -0.0228421 , 0.0755047 , -0.0180911 )
+colvars:   ( -0.0167294 , 0.0722903 , -0.0836819 )
+colvars:   ( -0.0197847 , 0.0863908 , -0.102687 )
+colvars:   ( -0.00839007 , 0.0463289 , -0.0837274 )
+colvars:   ( -0.0186729 , 0.066792 , -0.035799 )
+colvars:   ( -0.0223541 , 0.0839695 , -0.0594797 )
+colvars:   ( -0.0243944 , 0.092768 , -0.0696101 )
+colvars:   Done applying force on the fitting group of main group:
+colvars:   Done communicating forces from colvar "one".
+colvars: colvarmodule::analyze(), step = 40.
+colvars: colvarmodule::write_traj_files()
+colvars: Using colvarproxy_namd::output_stream()
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.colvars.traj".
+colvars: Saving collective variables state to "test.restart.tmp.colvars.state".
+colvars: Using colvarproxy_namd::output_stream()
+colvars:   Writing formatted state for bias "harmonic1"
+colvars: colvarmodule::end_of_step(), step = 40.
+colvars:   End of step for colvar "one".
+colvars:   End of step for colvar "main".
+colvars:   End of step for colvar "fitting".
+colvars: ----------------------------------------------------------------------
+colvars: Step 40, atoms_new_colvar_forces = { ( -6.85323667607087e-02 ,  3.03250085633828e-01 , -4.03919244566743e-01 ), (  1.44250120644039e-02 ,  3.07866206325814e-02 , -2.40338909060198e-01 ), ( -4.32788268105407e-02 ,  9.58815639835369e-02 ,  8.51648417941772e-02 ), ( -9.79580001908216e-02 ,  2.50912438003103e-01 ,  6.29556416781233e-02 ), ( -1.72472401057155e-02 ,  9.79440595116233e-02 , -1.72462588377445e-01 ), (  7.14471883024387e-02 , -1.85855959156371e-01 , -3.69125172216921e-02 ), (  8.17196163325191e-03 , -9.82110268157001e-02 ,  2.56124884008762e-01 ), ( -4.22690273374394e-02 ,  6.07920779777388e-02 ,  1.92835186870276e-01 ), (  6.66737009441523e-02 , -1.92081954588494e-01 ,  3.49538806817384e-02 ), (  1.13294551779846e-01 , -3.92067691417467e-01 ,  2.79333500624614e-01 ), (  2.43381070971489e-02 , -9.91435684382055e-02 ,  9.67656042693871e-02 ), (  2.65474804688020e-02 , -9.72928771737139e-02 ,  6.05706743700988e-02 ), (  1.22130220545263e-02 , -5.56644363052378e-02 ,  7.30706999847849e-02 ), (  1.23930794636728e-02 , -5.35162574221356e-02 ,  6.18414015927799e-02 ), (  5.33908232466114e-03 , -3.49877052428895e-02 ,  7.61042263482980e-02 ), ( -8.93702422432010e-03 ,  9.56574591985604e-03 ,  7.57260345722720e-02 ), ( -2.22998076945107e-03 , -2.85083274124681e-03 ,  4.06068065590374e-02 ), ( -5.93131133315949e-03 ,  9.74426221995694e-03 ,  3.61818108984666e-02 ), (  2.70298600701360e-03 , -1.32362980851642e-02 ,  1.99717264345225e-02 ), (  9.27227028404927e-03 , -2.25504503061480e-02 , -2.62293277894644e-02 ), (  8.86706074728803e-03 , -2.40904542112200e-02 , -1.46143142955974e-02 ), (  6.79506980951520e-03 , -1.38821750859600e-02 , -3.01804053172094e-02 ), (  1.51875404530745e-02 , -4.69047478317859e-02 , -1.64186260049470e-03 ), (  2.78481343112598e-02 , -8.86510812523362e-02 ,  7.95666205544640e-03 ), (  1.43752539372569e-02 , -4.69761437538033e-02 ,  9.14083867651916e-03 ), (  1.43626830924914e-02 , -4.41347053823264e-02 , -2.47532915565276e-03 ), (  9.26543336548818e-03 , -3.70321914229108e-02 ,  3.38893091282548e-02 ), ( -1.12004885949659e-03 , -1.50034226484375e-02 ,  7.66528774929137e-02 ), ( -3.93094451591356e-03 ,  4.30623483933488e-03 ,  3.28987164124701e-02 ), ( -6.01187124969791e-03 ,  1.14183247352518e-02 ,  3.02824521939554e-02 ), ( -7.43662755693067e-03 ,  1.79994313113881e-02 ,  2.13959799540316e-02 ), ( -1.64019199467728e-02 ,  5.20217936348420e-02 , -3.89171641232289e-03 ), ( -9.76431618508571e-03 ,  3.57038612670259e-02 , -2.19423983487685e-02 ), ( -1.38120095259618e-02 ,  4.99751669683367e-02 , -2.88441005754843e-02 ), ( -1.88013590503811e-03 ,  1.46613779011853e-02 , -3.65021572613942e-02 ), (  1.09330016456256e-02 , -1.63858682409413e-02 , -7.32233385220953e-02 ), (  4.58720889823014e-03 , -1.12738473805356e-03 , -5.45483074608206e-02 ), (  3.60687333466524e-03 ,  5.66676925795172e-03 , -7.00554557812025e-02 ), (  7.28270763577972e-03 , -1.50681561528744e-02 , -3.15597043389583e-02 ), (  1.31777917031141e-02 , -4.14476897041726e-02 ,  1.68346700673701e-03 ), (  5.45322168857212e-04 ,  1.74002562910157e-03 , -1.42530289183739e-02 ), (  4.87858268944153e-04 ,  3.35386962129516e-03 , -2.02009403001517e-02 ), ( -6.60198593674321e-03 ,  2.06801299134617e-02 , -4.91529279330374e-04 ), ( -2.08804561740570e-02 ,  5.81882353586720e-02 ,  2.83654816899834e-02 ), ( -1.91027000722412e-02 ,  6.34962788800136e-02 , -1.65887744997137e-02 ), ( -2.28420590270769e-02 ,  7.55047340022036e-02 , -1.80910514907058e-02 ), ( -1.67294107746415e-02 ,  7.22903490015903e-02 , -8.36818944736092e-02 ), ( -1.97847172876338e-02 ,  8.63908043813335e-02 , -1.02687251415262e-01 ), ( -8.39007040909996e-03 ,  4.63288740292679e-02 , -8.37274147395396e-02 ), ( -1.86729126279069e-02 ,  6.67920120077291e-02 , -3.57990212161275e-02 ), ( -2.43944182091028e-02 ,  9.27679514953860e-02 , -6.96101218792904e-02 ) }
+colvars: ----------------------------------------------------------------------
+colvars: Step 40, atom_groups_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Step 40, volmaps_new_colvar_forces = 
+colvars: ----------------------------------------------------------------------
+colvars: Saving collective variables state to "test.restart.colvars.state".
+colvars: Using colvarproxy_namd::output_stream()
+colvars:   Writing formatted state for bias "harmonic1"
diff --git a/namd/tests/library/000_orientation-fitgroup_harmonic-ori-fixed-fit-forces/AutoDiff/test.restart.colvars.state.stripped b/namd/tests/library/000_orientation-fitgroup_harmonic-ori-fixed-fit-forces/AutoDiff/test.restart.colvars.state.stripped
new file mode 100644
index 000000000..05eb9d8b8
--- /dev/null
+++ b/namd/tests/library/000_orientation-fitgroup_harmonic-ori-fixed-fit-forces/AutoDiff/test.restart.colvars.state.stripped
@@ -0,0 +1,27 @@
+configuration {
+  step           40
+  dt 1.000000e+00
+}
+
+colvar {
+  name one
+  x (      0.99973970766145 ,     0.014266190562967 ,     0.011595941928822 ,    -0.013510250278914 )
+}
+
+colvar {
+  name main
+  x (       6.8676208645464 ,     -0.61271733826672 ,     -0.47391111954395 ,       6.0417423917699 ,      -0.2572065757875 ,        3.280691671575 ,       5.1246111101011 ,       3.5063531103509 ,       2.8331884221988 ,       2.7427331318038 ,        3.183939270326 ,    -0.098522041714588 ,        1.299268032236 ,      0.16207979639779 ,       1.6709575658416 ,      0.92364152112933 ,       1.9975665777803 ,       5.0731192588566 ,      -1.4675941518372 ,       4.4813585508814 ,       3.3973074276517 ,      -3.8283620698119 ,       1.7699294118509 ,       1.9801964665289 ,      -3.6613128207809 ,     0.055525971668209 ,       5.4356378032103 ,      -4.7872153127373 ,       3.2636042470594 ,       7.1751730326322 )
+}
+
+colvar {
+  name fitting
+  x (       8.2148624700899 ,     0.030003949704897 ,     -0.66069746271269 ,       6.8676208645464 ,     -0.61271733826672 ,     -0.47391111954395 ,       7.0302327289727 ,      -2.1065802455568 ,     -0.80413672843511 ,       6.1059166071289 ,     -0.31420594476102 ,      0.80450414252859 ,       4.9009077589279 ,     -0.13778267203411 ,      0.76612304317323 ,       6.7529874091112 ,     -0.33024891439809 ,       1.9771653633698 ,       6.0417423917699 ,      -0.2572065757875 ,        3.280691671575 ,       7.0976664348158 ,     -0.36443719008101 ,       4.4126033869916 ,       5.2325979411613 ,       1.0543652658116 ,        3.345239990687 ,       4.1096502105894 ,       1.0076564480121 ,       3.8336836889602 ,       5.8085825883195 ,       2.2431337878562 ,       2.9523153959534 ,       5.1246111101011 ,       3.5063531103509 ,       2.8331884221988 ,       6.2444316302188 ,       4.4076649760484 ,       2.2727031062502 ,       3.8681823242069 ,       3.6105625251087 ,       1.9922597257068 ,       2.8664391562608 ,       4.1512927538128 ,       2.3986297766829 ,        3.900402643639 ,       3.1125094911486 ,      0.79605361698408 ,       2.7427331318038 ,        3.183939270326 ,    -0.098522041714588 ,       3.1502857891748 ,        2.662780648907 ,      -1.5030953088307 ,       1.6620934927936 ,       2.3049571979405 ,      0.47497903946509 ,      0.44214209617904 ,       2.6079434547308 ,      0.40155618441789 ,       2.0172699632204 ,       1.1203884493605 ,       1.0119885004965 ,        1.299268032236 ,      0.16207979639779 ,       1.6709575658416 ,       2.0998237962452 ,      -1.0951958530446 ,       2.0131165512648 ,      0.56626839231711 ,      0.64441103033332 ,       2.9354575894766 ,     -0.61828128115051 ,      0.35845492398582 ,       3.2232453783193 ,        1.297658748413 ,        1.443322963564 ,        3.788554519119 ,      0.92364152112933 ,       1.9975665777803 ,       5.0731192588566 ,       2.0251501427829 ,       2.7939431841391 ,       5.7283391503185 ,     -0.34515060449594 ,       2.8816108985945 ,        4.916740331129 ,      -1.1133126917309 ,       3.0740803793275 ,       5.8967574266384 ,      -0.4981951970656 ,       3.4448064301456 ,       3.6924514397354 ,      -1.4675941518372 ,       4.4813585508814 ,       3.3973074276517 ,       -0.784558308208 ,       5.5034619834142 ,       2.4892899213029 ,      -2.7578640391705 ,       3.9250471855758 ,       2.7194020951498 ,      -3.7808515929938 ,       4.6163616235847 ,       2.7974905973992 ,      -2.7217568374415 ,       2.6576894477977 ,        2.333665549995 ,      -3.8283620698119 ,       1.7699294118509 ,       1.9801964665289 ,       -3.332384494147 ,      0.93009845517884 ,      0.75415399422761 ,      -4.2781766964511 ,       1.0123082758255 ,       3.2260364775698 ,       -5.404130077644 ,      0.69496442496522 ,        3.381616475444 ,      -3.3472467118183 ,      0.69539921370932 ,        4.186092874279 ,      -3.6613128207809 ,     0.055525971668209 ,       5.4356378032103 ,      -2.2970304216736 ,     -0.24866623749075 ,       6.1484973246134 ,       -4.474291638219 ,      0.99380955494008 ,       6.4234730837728 ,       -5.351210770386 ,      0.50813790209854 ,       7.1622694572923 ,      -6.2601316351656 ,       3.6007623232274 ,         6.82644344781 ,      -7.0585346267793 ,        4.289807293986 ,       7.5101346800503 ,      -6.6052567178241 ,       3.1849591257566 ,       5.5759990068514 ,      -4.1350860238649 ,       2.2571545644834 ,       6.4351156570431 ,      -4.7872153127373 ,       3.2636042470594 ,       7.1751730326322 ,      -4.0076750093925 ,       4.6616098154713 ,       7.2870028955611 )
+}
+
+restraint {
+  configuration {
+    step 40
+    name harmonic1
+  }
+}
+
diff --git a/namd/tests/library/000_orientation-fitgroup_harmonic-ori-fixed-fit-forces/AutoDiff/test.restart.colvars.traj b/namd/tests/library/000_orientation-fitgroup_harmonic-ori-fixed-fit-forces/AutoDiff/test.restart.colvars.traj
new file mode 100644
index 000000000..3b8b8dacc
--- /dev/null
+++ b/namd/tests/library/000_orientation-fitgroup_harmonic-ori-fixed-fit-forces/AutoDiff/test.restart.colvars.traj
@@ -0,0 +1,22 @@
+# step         one                                                                                               fa_one                                                                                             main                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                               fitting                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                   
+          20   (  9.99758842025952e-01 ,  1.40273695003402e-02 ,  1.19794087379276e-02 , -1.19157233149254e-02 ) ( -2.33415112386265e-01 ,  1.72075525576161e+01 ,  1.72731350135756e+01 ,  1.80383359267298e+01 )  (  6.95697285352072e+00 , -5.49562296849458e-01 , -5.71672875700706e-01 ,  6.15419391836547e+00 , -1.66072332719724e-01 ,  3.18953674170869e+00 ,  5.23832428615246e+00 ,  3.57842258438988e+00 ,  2.91983903820893e+00 ,  2.66118610902653e+00 ,  3.00667285732861e+00 , -1.04345678058027e-01 ,  1.16848579041049e+00 ,  1.16556747429878e-01 ,  1.69697630204218e+00 ,  8.43402881850553e-01 ,  1.97859839718229e+00 ,  5.02538632116996e+00 , -1.51785948621973e+00 ,  4.53912860111727e+00 ,  3.44518171907994e+00 , -3.77324373504424e+00 ,  1.80375076631133e+00 ,  2.00013505051883e+00 , -3.70041478321665e+00 ,  4.62269643354005e-02 ,  5.43590659796911e+00 , -4.80736760169664e+00 ,  3.20639437683912e+00 ,  7.24443119647944e+00 )  (  8.31090675932249e+00 ,  4.18321055369488e-02 , -7.47201521849219e-01 ,  6.95697285352072e+00 , -5.49562296849458e-01 , -5.71672875700706e-01 ,  7.05013140894045e+00 , -2.05023512296687e+00 , -9.34669806296762e-01 ,  6.17240254680718e+00 , -3.74400069980217e-01 ,  7.27960689700406e-01 ,  4.97289012195966e+00 , -1.59840133025210e-01 ,  7.26861478006921e-01 ,  6.85143016424651e+00 , -2.67411058958381e-01 ,  1.90833777927846e+00 ,  6.15419391836547e+00 , -1.66072332719724e-01 ,  3.18953674170869e+00 ,  7.07360741467198e+00 , -3.53787041278778e-01 ,  4.30709519134346e+00 ,  5.29707732701665e+00 ,  1.09306757774027e+00 ,  3.34272989433020e+00 ,  4.13343237319073e+00 ,  1.02327246245068e+00 ,  3.68077579810689e+00 ,  5.83633060084645e+00 ,  2.25051412758168e+00 ,  2.98980695537450e+00 ,  5.23832428615246e+00 ,  3.57842258438988e+00 ,  2.91983903820893e+00 ,  6.32251543245755e+00 ,  4.50069432109923e+00 ,  2.36348825823247e+00 ,  3.88157997271048e+00 ,  3.70656124620231e+00 ,  2.04309444408829e+00 ,  2.79198948709314e+00 ,  4.16068180386918e+00 ,  2.48673203609126e+00 ,  3.93792476668629e+00 ,  3.23915517733109e+00 ,  7.30091374411066e-01 ,  2.66118610902653e+00 ,  3.00667285732861e+00 , -1.04345678058027e-01 ,  3.05165044818937e+00 ,  2.70436148716590e+00 , -1.51567333037120e+00 ,  1.59708748713844e+00 ,  2.18297286920705e+00 ,  4.45556770549766e-01 ,  3.78584378858993e-01 ,  2.58072646353568e+00 ,  5.10195570905079e-01 ,  2.04711677577995e+00 ,  1.07038136373826e+00 ,  1.06920675470600e+00 ,  1.16848579041049e+00 ,  1.16556747429878e-01 ,  1.69697630204218e+00 ,  2.04253290473041e+00 , -1.10351049600709e+00 ,  2.01036748468488e+00 ,  5.61949018704076e-01 ,  6.11851875225114e-01 ,  2.94281324266892e+00 , -6.01976769592518e-01 ,  3.49784599309613e-01 ,  3.16216490779620e+00 ,  1.31635901812368e+00 ,  1.34586876738189e+00 ,  3.77521128509793e+00 ,  8.43402881850553e-01 ,  1.97859839718229e+00 ,  5.02538632116996e+00 ,  2.08041934928527e+00 ,  2.68815955986576e+00 ,  5.68159299594615e+00 , -3.36606764835887e-01 ,  2.91482986504629e+00 ,  4.96814896674175e+00 , -1.13628659076044e+00 ,  3.06300104606802e+00 ,  5.88800075787313e+00 , -5.11355512191276e-01 ,  3.53530055398401e+00 ,  3.84643710881153e+00 , -1.51785948621973e+00 ,  4.53912860111727e+00 ,  3.44518171907994e+00 , -6.99851975148663e-01 ,  5.41409435697686e+00 ,  2.46386423232082e+00 , -2.76016180386143e+00 ,  3.88956073346774e+00 ,  2.89579336342103e+00 , -3.81734971241040e+00 ,  4.51010369961674e+00 ,  2.81527737487722e+00 , -2.62539242196120e+00 ,  2.67332612766542e+00 ,  2.40226199530184e+00 , -3.77324373504424e+00 ,  1.80375076631133e+00 ,  2.00013505051883e+00 , -3.38950144161652e+00 ,  8.86669637663103e-01 ,  8.75671332682718e-01 , -4.32272439198799e+00 ,  1.07021727915687e+00 ,  3.21413036434023e+00 , -5.50013423740763e+00 ,  8.18932135050308e-01 ,  3.33101661006383e+00 , -3.36888605586921e+00 ,  6.91744787444546e-01 ,  4.20579009905972e+00 , -3.70041478321665e+00 ,  4.62269643354005e-02 ,  5.43590659796911e+00 , -2.38952897780255e+00 , -3.16614240925530e-01 ,  6.17171197332790e+00 , -4.46079702134748e+00 ,  9.87298067706133e-01 ,  6.44137425707663e+00 , -5.35797456018837e+00 ,  5.99067686148005e-01 ,  7.21989553211130e+00 , -6.23692826148947e+00 ,  3.60612735076136e+00 ,  6.73537968722392e+00 , -6.95882586593268e+00 ,  4.29884122192187e+00 ,  7.47695539865336e+00 , -6.74039937188414e+00 ,  3.18302572187854e+00 ,  5.50946750515387e+00 , -4.12767231895083e+00 ,  2.24670346730028e+00 ,  6.41109099300551e+00 , -4.80736760169664e+00 ,  3.20639437683912e+00 ,  7.24443119647944e+00 , -4.09378774140924e+00 ,  4.57600136508791e+00 ,  7.28382984993688e+00 ) 
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+          40   (  9.99739707661452e-01 ,  1.42661905629674e-02 ,  1.15959419288222e-02 , -1.35102502789137e-02 ) ( -2.01548974416543e-01 ,  1.72050238188529e+01 ,  1.72904735673894e+01 ,  1.80938885690596e+01 )  (  6.86762086454639e+00 , -6.12717338266719e-01 , -4.73911119543950e-01 ,  6.04174239176985e+00 , -2.57206575787504e-01 ,  3.28069167157503e+00 ,  5.12461111010113e+00 ,  3.50635311035087e+00 ,  2.83318842219880e+00 ,  2.74273313180385e+00 ,  3.18393927032603e+00 , -9.85220417145884e-02 ,  1.29926803223596e+00 ,  1.62079796397793e-01 ,  1.67095756584156e+00 ,  9.23641521129327e-01 ,  1.99756657778026e+00 ,  5.07311925885661e+00 , -1.46759415183722e+00 ,  4.48135855088138e+00 ,  3.39730742765171e+00 , -3.82836206981185e+00 ,  1.76992941185088e+00 ,  1.98019646652893e+00 , -3.66131282078092e+00 ,  5.55259716682087e-02 ,  5.43563780321032e+00 , -4.78721531273728e+00 ,  3.26360424705940e+00 ,  7.17517303263219e+00 )  (  8.21486247008991e+00 ,  3.00039497048974e-02 , -6.60697462712691e-01 ,  6.86762086454639e+00 , -6.12717338266719e-01 , -4.73911119543950e-01 ,  7.03023272897269e+00 , -2.10658024555681e+00 , -8.04136728435112e-01 ,  6.10591660712888e+00 , -3.14205944761017e-01 ,  8.04504142528586e-01 ,  4.90090775892793e+00 , -1.37782672034107e-01 ,  7.66123043173235e-01 ,  6.75298740911122e+00 , -3.30248914398086e-01 ,  1.97716536336984e+00 ,  6.04174239176985e+00 , -2.57206575787504e-01 ,  3.28069167157503e+00 ,  7.09766643481576e+00 , -3.64437190081014e-01 ,  4.41260338699156e+00 ,  5.23259794116129e+00 ,  1.05436526581157e+00 ,  3.34523999068699e+00 ,  4.10965021058945e+00 ,  1.00765644801206e+00 ,  3.83368368896025e+00 ,  5.80858258831952e+00 ,  2.24313378785624e+00 ,  2.95231539595336e+00 ,  5.12461111010113e+00 ,  3.50635311035087e+00 ,  2.83318842219880e+00 ,  6.24443163021879e+00 ,  4.40766497604838e+00 ,  2.27270310625019e+00 ,  3.86818232420693e+00 ,  3.61056252510868e+00 ,  1.99225972570684e+00 ,  2.86643915626076e+00 ,  4.15129275381282e+00 ,  2.39862977668293e+00 ,  3.90040264363905e+00 ,  3.11250949114855e+00 ,  7.96053616984078e-01 ,  2.74273313180385e+00 ,  3.18393927032603e+00 , -9.85220417145884e-02 ,  3.15028578917481e+00 ,  2.66278064890697e+00 , -1.50309530883071e+00 ,  1.66209349279360e+00 ,  2.30495719794052e+00 ,  4.74979039465087e-01 ,  4.42142096179045e-01 ,  2.60794345473079e+00 ,  4.01556184417888e-01 ,  2.01726996322042e+00 ,  1.12038844936051e+00 ,  1.01198850049651e+00 ,  1.29926803223596e+00 ,  1.62079796397793e-01 ,  1.67095756584156e+00 ,  2.09982379624525e+00 , -1.09519585304460e+00 ,  2.01311655126484e+00 ,  5.66268392317114e-01 ,  6.44411030333318e-01 ,  2.93545758947663e+00 , -6.18281281150510e-01 ,  3.58454923985819e-01 ,  3.22324537831926e+00 ,  1.29765874841298e+00 ,  1.44332296356401e+00 ,  3.78855451911896e+00 ,  9.23641521129327e-01 ,  1.99756657778026e+00 ,  5.07311925885661e+00 ,  2.02515014278286e+00 ,  2.79394318413907e+00 ,  5.72833915031846e+00 , -3.45150604495941e-01 ,  2.88161089859454e+00 ,  4.91674033112903e+00 , -1.11331269173090e+00 ,  3.07408037932750e+00 ,  5.89675742663844e+00 , -4.98195197065596e-01 ,  3.44480643014558e+00 ,  3.69245143973537e+00 , -1.46759415183722e+00 ,  4.48135855088138e+00 ,  3.39730742765171e+00 , -7.84558308207997e-01 ,  5.50346198341422e+00 ,  2.48928992130295e+00 , -2.75786403917046e+00 ,  3.92504718557584e+00 ,  2.71940209514984e+00 , -3.78085159299383e+00 ,  4.61636162358473e+00 ,  2.79749059739920e+00 , -2.72175683744148e+00 ,  2.65768944779769e+00 ,  2.33366554999501e+00 , -3.82836206981185e+00 ,  1.76992941185088e+00 ,  1.98019646652893e+00 , -3.33238449414696e+00 ,  9.30098455178843e-01 ,  7.54153994227610e-01 , -4.27817669645113e+00 ,  1.01230827582551e+00 ,  3.22603647756983e+00 , -5.40413007764400e+00 ,  6.94964424965218e-01 ,  3.38161647544399e+00 , -3.34724671181829e+00 ,  6.95399213709320e-01 ,  4.18609287427902e+00 , -3.66131282078092e+00 ,  5.55259716682087e-02 ,  5.43563780321032e+00 , -2.29703042167362e+00 , -2.48666237490752e-01 ,  6.14849732461339e+00 , -4.47429163821902e+00 ,  9.93809554940076e-01 ,  6.42347308377283e+00 , -5.35121077038599e+00 ,  5.08137902098545e-01 ,  7.16226945729229e+00 , -6.26013163516562e+00 ,  3.60076232322739e+00 ,  6.82644344781004e+00 , -7.05853462677926e+00 ,  4.28980729398599e+00 ,  7.51013468005025e+00 , -6.60525671782407e+00 ,  3.18495912575661e+00 ,  5.57599900685142e+00 , -4.13508602386485e+00 ,  2.25715456448337e+00 ,  6.43511565704307e+00 , -4.78721531273728e+00 ,  3.26360424705940e+00 ,  7.17517303263219e+00 , -4.00767500939247e+00 ,  4.66160981547131e+00 ,  7.28700289556107e+00 ) 
diff --git a/namd/tests/library/000_orientation-fitgroup_harmonic-ori-fixed-fit-forces/compare_with_pytorch.py b/namd/tests/library/000_orientation-fitgroup_harmonic-ori-fixed-fit-forces/compare_with_pytorch.py
new file mode 100644
index 000000000..ced91627c
--- /dev/null
+++ b/namd/tests/library/000_orientation-fitgroup_harmonic-ori-fixed-fit-forces/compare_with_pytorch.py
@@ -0,0 +1,245 @@
+#!/usr/bin/env python3
+import torch
+import re
+import numpy as np
+
+torch.set_printoptions(precision=10)
+
+ref_main_group = torch.tensor(
+    [[6.3061, -1.592, -3.585],
+     [5.4031, -0.784, 0.045] ,
+     [3.8061, 2.804, -0.129] ,
+     [1.2441, 1.799, -2.726] ,
+     [0.5861, -1.803, -1.516],
+     [-0.2169, -0.926, 2.133],
+     [-2.1679, 2.13, 1.258]  ,
+     [-4.4689, 0.434, -1.263],
+     [-4.8649, -2.25, 1.46]  ,
+     [-5.6269, 0.188, 4.323]], dtype=torch.float64)
+
+ref_fitting_group = torch.tensor(
+    [[5.69469, -1.80418, -5.22382]    ,
+     [6.37169, -1.08118, -4.10382]    ,
+     [6.61169, 0.365824, -4.58082]    ,
+     [5.62269, -1.09518, -2.77982]    ,
+     [4.39969, -0.986176, -2.72882]   ,
+     [6.36569, -1.21018, -1.66282]    ,
+     [5.83469, -1.37018, -0.318824]   ,
+     [7.00969, -1.45018, 0.678176]    ,
+     [4.84269, -0.296176, 0.126176]   ,
+     [3.77369, -0.596176, 0.648176]   ,
+     [5.15669, 0.991824, -0.113824]   ,
+     [4.27869, 2.10682, 0.190176]     ,
+     [5.03669, 3.42282, -0.0748235]   ,
+     [2.96669, 2.09282, -0.596824]    ,
+     [1.89969, 2.39182, -0.0678235]   ,
+     [3.01469, 1.69682, -1.88382]     ,
+     [1.84869, 1.57082, -2.73482]     ,
+     [2.30269, 1.40782, -4.19882]     ,
+     [0.962686, 0.399824, -2.31982]   ,
+     [-0.255314, 0.522824, -2.22882]  ,
+     [1.57569, -0.758176, -2.00882]   ,
+     [0.900686, -1.92218, -1.46882]   ,
+     [1.91969, -3.07218, -1.33582]    ,
+     [0.223686, -1.65518, -0.123824]  ,
+     [-0.930314, -2.01818, 0.0891765] ,
+     [0.918686, -0.964176, 0.800176]  ,
+     [0.372686, -0.514176, 2.06618]   ,
+     [1.49069, 0.164824, 2.88418]     ,
+     [-0.814314, 0.435824, 1.92118]   ,
+     [-1.84631, 0.257824, 2.56118]    ,
+     [-0.707314, 1.45482, 1.04518]    ,
+     [-1.78431, 2.37982, 0.745176]    ,
+     [-1.24331, 3.48882, -0.178824]   ,
+     [-3.00931, 1.72082, 0.109176]    ,
+     [-4.14731, 2.02882, 0.455176]    ,
+     [-2.80331, 0.769824, -0.821824]  ,
+     [-3.86731, -0.00917647, -1.42282],
+     [-3.28731, -0.820176, -2.59882]  ,
+     [-4.57231, -0.946176, -0.440824] ,
+     [-5.78931, -1.10018, -0.475824]  ,
+     [-3.81431, -1.58718, 0.469176]   ,
+     [-4.35131, -2.44718, 1.50418]    ,
+     [-3.19331, -3.25818, 2.12018]    ,
+     [-5.10031, -1.70118, 2.61018]    ,
+     [-6.15131, -2.13818, 3.07218]    ,
+     [-6.33131, 1.19882, 3.62918]     ,
+     [-7.08531, 1.74482, 4.44018]     ,
+     [-6.45431, 1.44382, 2.30618]     ,
+     [-4.56431, -0.557176, 3.07518]   ,
+     [-5.19131, 0.240824, 4.11318]    ,
+     [-4.10131, 1.05882, 4.83518]], dtype=torch.float64)
+
+# fitting_group = atom_positions
+# main_group = atom_positions[[0, 1, 2, 3]]
+
+
+def get_optimal_rotation(fitting_atoms: torch.tensor, reference_atoms: torch.tensor):
+    fitting_atoms_centered = fitting_atoms - fitting_atoms.mean(dim=0)
+    reference_atoms_centered = reference_atoms - reference_atoms.mean(dim=0)
+    mat_R = torch.linalg.matmul(fitting_atoms_centered.T, reference_atoms_centered)
+    F00 = mat_R[0][0] + mat_R[1][1] + mat_R[2][2]
+    F01 = mat_R[1][2] - mat_R[2][1]
+    F02 = mat_R[2][0] - mat_R[0][2]
+    F03 = mat_R[0][1] - mat_R[1][0]
+    F10 = F01
+    F11 = mat_R[0][0] - mat_R[1][1] - mat_R[2][2]
+    F12 = mat_R[0][1] + mat_R[1][0]
+    F13 = mat_R[0][2] + mat_R[2][0]
+    F20 = F02
+    F21 = F12
+    F22 = -mat_R[0][0] + mat_R[1][1] - mat_R[2][2]
+    F23 = mat_R[1][2] + mat_R[2][1]
+    F30 = F03
+    F31 = F13
+    F32 = F23
+    F33 = -mat_R[0][0] - mat_R[1][1] + mat_R[2][2]
+    row0 = torch.stack((F00, F01, F02, F03))
+    row1 = torch.stack((F10, F11, F12, F13))
+    row2 = torch.stack((F20, F21, F22, F23))
+    row3 = torch.stack((F30, F31, F32, F33))
+    F = torch.stack((row0, row1, row2, row3))
+    w, v = torch.linalg.eigh(F)
+    q = v[:, -1]
+    R00 = q[0] * q[0] + q[1] * q[1] - q[2] * q[2] - q[3] * q[3]
+    R01 = 2.0 * (q[1] * q[2] - q[0] * q[3])
+    R02 = 2.0 * (q[1] * q[3] + q[0] * q[2])
+    R10 = 2.0 * (q[1] * q[2] + q[0] * q[3])
+    R11 = q[0] * q[0] - q[1] * q[1] + q[2] * q[2] - q[3] * q[3]
+    R12 = 2.0 * (q[2] * q[3] - q[0] * q[1])
+    R20 = 2.0 * (q[1] * q[3] - q[0] * q[2])
+    R21 = 2.0 * (q[2] * q[3] + q[0] * q[1])
+    R22 = q[0] * q[0] - q[1] * q[1] - q[2] * q[2] + q[3] * q[3]
+    row0 = torch.stack((R00, R01, R02))
+    row1 = torch.stack((R10, R11, R12))
+    row2 = torch.stack((R20, R21, R22))
+    R = torch.stack((row0, row1, row2))
+    return w, v, R
+
+
+def test(force, main_group, fitting_group):
+    # Using all atoms as the fitting group
+    w, v, R = get_optimal_rotation(fitting_group, ref_fitting_group)
+    main_group_centered = main_group - main_group.mean(dim=0)
+    ref_main_group_centered = ref_main_group - ref_main_group.mean(dim=0)
+    # Rotate the main group
+    main_group_r = (R @ main_group_centered.T).T
+    # main_group_r.register_hook(set_grad(main_group_r))
+    w2, v2, R2 = get_optimal_rotation(ref_main_group_centered, main_group_r)
+    q = v2[:, -1]
+    ref_quat = torch.tensor([1.0, 0.0, 0.0, 0.0], dtype=torch.float64)
+    q_inner_ref_quat = torch.sum(ref_quat * q)
+    if (q_inner_ref_quat > 0):
+        final_q = q
+    else:
+        final_q = -1.0 * q
+    # print('Orientation:\n', final_q)
+    # Force on q
+    # force = torch.tensor([3.40697e-06, -8.24548e-05, -5.71708e-05, 5.95895e-05], dtype=torch.float64)
+    # Apply force
+    # torch.sum(force * final_q).backward()
+    (force[0] * final_q[0]).backward(retain_graph=True)
+    (force[1] * final_q[1]).backward(retain_graph=True)
+    (force[2] * final_q[2]).backward(retain_graph=True)
+    (force[3] * final_q[3]).backward(retain_graph=True)
+    # print('main group force:\n', main_group.grad)
+    # print('main group (rotated) force:\n', main_group_r.grad)
+    # print('fitting group force:\n', fitting_group.grad)
+    return main_group.grad.cpu().detach().numpy(), fitting_group.grad.cpu().detach().numpy()
+
+
+def read_data_from_traj(filename):
+    main_group_positions = []
+    fitting_group_positions = []
+    forces = []
+    with open(filename, 'r') as f_input:
+        for line in f_input:
+            s = line.strip()
+            if s.startswith('#'):
+                # skip comment lines
+                continue
+            if len(s) > 0:
+                # skip empty lines
+                # match the data in parentheses
+                result = re.findall(r'\(([^)]+)\)', s)
+                # get the force applied on the orientation
+                forces.append(torch.tensor(list(map(float, result[1].split(','))), dtype=torch.float64))
+                # get the main group position
+                tmp = np.array(list(map(float, result[2].split(',')))).reshape(-1, 3)
+                main_group_positions.append(torch.tensor(tmp, dtype=torch.float64, requires_grad=True))
+                # get the fitting group position
+                tmp = np.array(list(map(float, result[3].split(',')))).reshape(-1, 3)
+                fitting_group_positions.append(torch.tensor(tmp, dtype=torch.float64, requires_grad=True))
+    return forces, main_group_positions, fitting_group_positions
+
+
+def scan_force_from_log(filename):
+    main_group_forces = []
+    fitting_group_forces = []
+    with open(filename, 'r') as f_input:
+        new_main_group_started = False
+        main_group_force = []
+        new_fitting_group_started = False
+        fitting_group_force = []
+        for line in f_input:
+            if new_main_group_started:
+                result = re.findall(r'\(([^)]+)\)', line)
+                if result:
+                    main_group_force.append(list(map(float, result[0].split(','))))
+                else:
+                    new_main_group_started = False
+                    main_group_forces.append(np.array(main_group_force))
+                    main_group_force = []
+            if new_fitting_group_started:
+                result = re.findall(r'\(([^)]+)\)', line)
+                if result:
+                    fitting_group_force.append(list(map(float, result[0].split(','))))
+                else:
+                    new_fitting_group_started = False
+                    fitting_group_forces.append(np.array(fitting_group_force))
+                    fitting_group_force = []
+            if line.startswith('colvars:   Applying force on the fitting group of main group:'):
+                new_fitting_group_started = True
+                continue
+            if line.startswith('colvars:   Applying force on main group'):
+                new_main_group_started = True
+                continue
+    return main_group_forces, fitting_group_forces
+
+
+if __name__ == '__main__':
+    print('Compare AutoDiff/test.colvars.traj and AutoDiff/test.colvars.out')
+    # read positions from Colvars traj
+    forces, main_group_positions, fitting_group_positions = read_data_from_traj('AutoDiff/test.colvars.traj')
+    main_group_forces_pytorch = []
+    fitting_group_forces_pytorch = []
+    # calculate the forces by pytorch
+    for f, pm, pf in zip(forces, main_group_positions, fitting_group_positions):
+        f1, f2 = test(f, pm, pf)
+        main_group_forces_pytorch.append(f1)
+        fitting_group_forces_pytorch.append(f2)
+    # read the forces from the debug Colvars log file
+    main_group_forces_colvars, fitting_group_forces_colvars = scan_force_from_log('AutoDiff/test.colvars.out')
+    # compare the force (calculate the relative error)
+    for i in range(len(main_group_forces_colvars)):
+        error_main = np.mean(np.abs(main_group_forces_colvars[i] - main_group_forces_pytorch[i]) / np.abs(main_group_forces_colvars[i]))
+        error_fitting = np.mean(np.abs(fitting_group_forces_colvars[i] - fitting_group_forces_pytorch[i]) / np.abs(fitting_group_forces_colvars[i]))
+        print(f'Frame {i}: error of the main group forces {error_main:12.5e} , fitting group forces {error_fitting:12.5e}')
+
+    # Do the same thing with the restart file
+    print('Compare AutoDiff/test.restart.colvars.traj and AutoDiff/test.restart.colvars.out')
+    forces, main_group_positions, fitting_group_positions = read_data_from_traj('AutoDiff/test.restart.colvars.traj')
+    main_group_forces_pytorch = []
+    fitting_group_forces_pytorch = []
+    # calculate the forces by pytorch
+    for f, pm, pf in zip(forces, main_group_positions, fitting_group_positions):
+        f1, f2 = test(f, pm, pf)
+        main_group_forces_pytorch.append(f1)
+        fitting_group_forces_pytorch.append(f2)
+    # read the forces from the debug Colvars log file
+    main_group_forces_colvars, fitting_group_forces_colvars = scan_force_from_log('AutoDiff/test.restart.colvars.out')
+    # compare the force (calculate the relative error)
+    for i in range(len(main_group_forces_colvars)):
+        error_main = np.mean(np.abs(main_group_forces_colvars[i] - main_group_forces_pytorch[i]) / np.abs(main_group_forces_colvars[i]))
+        error_fitting = np.mean(np.abs(fitting_group_forces_colvars[i] - fitting_group_forces_pytorch[i]) / np.abs(fitting_group_forces_colvars[i]))
+        print(f'Frame {i}: error of the main group forces {error_main:12.5e} , fitting group forces {error_fitting:12.5e}')
diff --git a/namd/tests/library/000_orientation-fitgroup_harmonic-ori-fixed-fit-forces/namd-version.txt b/namd/tests/library/000_orientation-fitgroup_harmonic-ori-fixed-fit-forces/namd-version.txt
new file mode 100644
index 000000000..e1d311c69
--- /dev/null
+++ b/namd/tests/library/000_orientation-fitgroup_harmonic-ori-fixed-fit-forces/namd-version.txt
@@ -0,0 +1,3 @@
+Info: NAMD 3.1alpha2 for Linux-x86_64-multicore
+colvars: Initializing the collective variables module, version 2024-06-04.
+colvars: Using NAMD interface, version "2023-12-05".
diff --git a/namd/tests/library/000_orientation-fitgroup_harmonic-ori-fixed-fit-forces/test.in b/namd/tests/library/000_orientation-fitgroup_harmonic-ori-fixed-fit-forces/test.in
new file mode 100644
index 000000000..68d8433c9
--- /dev/null
+++ b/namd/tests/library/000_orientation-fitgroup_harmonic-ori-fixed-fit-forces/test.in
@@ -0,0 +1,49 @@
+colvarsTrajFrequency 1
+colvarsRestartFrequency 10
+indexFile index.ndx
+
+colvar {
+
+    name one
+
+    outputAppliedForce on
+
+    width 0.5
+
+    orientation {
+        atoms {
+            indexGroup RMSD_atoms
+            centerToReference yes
+            rotateToReference yes
+            fittingGroup {
+                indexGroup heavy_atoms
+            }
+            refPositionsFile heavy_atoms_refpos.xyz
+        }
+        refPositionsFile rmsd_atoms_refpos.xyz
+    }
+}
+
+colvar {
+    name main
+    cartesian {
+        atoms {
+            indexGroup RMSD_atoms
+        }
+    }
+}
+
+colvar {
+    name fitting
+    cartesian {
+        atoms {
+            indexGroup heavy_atoms
+        }
+    }
+}
+
+harmonic {
+    colvars        one
+    centers        (0.9, 0.5, 0.5, 0.5)
+    forceConstant  10.0
+}
diff --git a/namd/tests/library/000_torchann/AutoDiff/test.colvars.out b/namd/tests/library/000_torchann/AutoDiff/test.colvars.out
new file mode 100644
index 000000000..139290329
--- /dev/null
+++ b/namd/tests/library/000_torchann/AutoDiff/test.colvars.out
@@ -0,0 +1,234 @@
+colvars: ----------------------------------------------------------------------
+colvars: Please cite Fiorin et al, Mol Phys 2013:
+colvars:   https://doi.org/10.1080/00268976.2013.813594
+colvars: as well as all other papers listed below for individual features used.
+colvars: SMP parallelism is enabled; if needed, use "smp off" to override this.
+colvars: This version was built with the C++11 standard or higher.
+colvars: Redefining the Tcl "cv" command to the new script interface.
+colvars: The restart output state file will be "test.tmp.colvars.state".
+colvars: The final output state file will be "test.colvars.state".
+colvars: ----------------------------------------------------------------------
+colvars: Reading new configuration from file "test.in":
+colvars: # units = "" [default]
+colvars: # indexFile = "index.ndx"
+colvars: The following index groups are currently defined:
+colvars:   Protein (104 atoms)
+colvars:   Protein_noH (51 atoms)
+colvars:   Protein_Backbone (40 atoms)
+colvars:   Protein_C-alpha (10 atoms)
+colvars:   RMSD_atoms (10 atoms)
+colvars:   Protein_C-alpha_1_2 (2 atoms)
+colvars:   Protein_C-alpha_9_10 (2 atoms)
+colvars:   Protein_C-alpha_1 (1 atoms)
+colvars:   group1 (4 atoms)
+colvars:   Protein_C-alpha_2 (1 atoms)
+colvars:   group2 (4 atoms)
+colvars:   Protein_C-alpha_3 (1 atoms)
+colvars:   group3 (4 atoms)
+colvars:   Protein_C-alpha_4 (1 atoms)
+colvars:   group4 (4 atoms)
+colvars:   Protein_C-alpha_5 (1 atoms)
+colvars:   group5 (4 atoms)
+colvars:   Protein_C-alpha_6 (1 atoms)
+colvars:   group6 (4 atoms)
+colvars:   Protein_C-alpha_7 (1 atoms)
+colvars:   group7 (4 atoms)
+colvars:   Protein_C-alpha_8 (1 atoms)
+colvars:   group8 (4 atoms)
+colvars:   Protein_C-alpha_9 (1 atoms)
+colvars:   group9 (4 atoms)
+colvars:   Protein_C-alpha_10 (1 atoms)
+colvars:   group10 (4 atoms)
+colvars:   heavy_atoms (51 atoms)
+colvars: # smp = on [default]
+colvars: # colvarsTrajFrequency = 1
+colvars: # colvarsRestartFrequency = 10
+colvars: # scriptedColvarForces = off [default]
+colvars: # scriptingAfterBiases = off [default]
+colvars: # sourceTclFile = "" [default]
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new collective variable.
+colvars:   # name = "nn_0"
+colvars:   Initializing a new "torchANN" component.
+colvars:     # name = "" [default]
+colvars:     # componentCoeff = 1 [default]
+colvars:     # componentExp = 1 [default]
+colvars:     # period = 360
+colvars:     # wrapAround = 0 [default]
+colvars:     # forceNoPBC = off [default]
+colvars:     # scalable = on [default]
+colvars:     # name = "" [default]
+colvars:     # componentCoeff = 1 [default]
+colvars:     # componentExp = 1 [default]
+colvars:     # period = 0 [default]
+colvars:     # wrapAround = 0 [default]
+colvars:     # forceNoPBC = off [default]
+colvars:     # scalable = on [default]
+colvars:       Initializing atom group "group1".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "group1"
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group1".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group1" defined with 4 atoms requested: total mass = 54.028, total charge = -0.72.
+colvars:       Initializing atom group "group2".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "group2"
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group2".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group2" defined with 4 atoms requested: total mass = 54.028, total charge = -0.4.
+colvars:       Initializing atom group "group3".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "group3"
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group3".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group3" defined with 4 atoms requested: total mass = 54.028, total charge = -0.4.
+colvars:       Initializing atom group "group4".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "group4"
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group4".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group4" defined with 4 atoms requested: total mass = 54.028, total charge = -0.4.
+colvars:     # oneSiteSystemForce = off [default]
+colvars:     # oneSiteTotalForce = off [default]
+colvars:     # modelFile = "identity.pt"
+colvars:     torch model loaded.
+colvars:     # m_output_index = 0
+colvars:     # doubleInputTensor = on
+colvars:     # useGPU = off [default]
+colvars:     Input dimension of model: 1
+colvars:     Use CPU.
+colvars:     Model's dtype: kFloat64.
+colvars:     Evaluating model with zero tensor succeeded.
+colvars:   All components initialized.
+colvars:   # timeStepFactor = 1 [default]
+colvars:   # width = 5
+colvars:   # lowerBoundary = -180
+colvars:   # upperBoundary = 180
+colvars:   # hardLowerBoundary = off [default]
+colvars:   # hardUpperBoundary = off [default]
+colvars:   # expandBoundaries = off [default]
+colvars:   # extendedLagrangian = on
+colvars:   Enabling the extended Lagrangian term for colvar "nn_0".
+colvars:   # extendedTemp = 300
+colvars:   # extendedFluctuation = 5
+colvars:   Computed extended system force constant: 0.0238463 [E]/U^2
+colvars:   # extendedTimeConstant = 200
+colvars:   Computed fictitious mass: 24.1613 [E]/(U/fs)^2   (U: colvar unit)
+colvars:   # outputEnergy = off [default]
+colvars:   # extendedLangevinDamping = 1 [default]
+colvars:   # reflectingLowerBoundary = off [default]
+colvars:   # reflectingUpperBoundary = off [default]
+colvars:   # outputValue = on [default]
+colvars:   # outputVelocity = off [default]
+colvars:   # outputTotalForce = off [default]
+colvars:   # outputAppliedForce = off [default]
+colvars:   # subtractAppliedForce = off [default]
+colvars:   # runAve = off [default]
+colvars:   # corrFunc = off [default]
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables initialized, 1 in total.
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new "abf" instance.
+colvars:   # name = "abf1" [default]
+colvars:   # colvars = { nn_0 }
+colvars:   # stepZeroData = off [default]
+colvars:   # outputEnergy = off [default]
+colvars:   # outputFreq = 10 [default]
+colvars:   # timeStepFactor = 1 [default]
+colvars:   WARNING: ABF should not be run without a thermostat or at 0 Kelvin!
+colvars:   # applyBias = on [default]
+colvars:   # updateBias = on [default]
+colvars:   # hideJacobian = off [default]
+colvars:   Jacobian (geometric) forces will be included in reported free energy gradients.
+colvars:   # fullSamples = 0
+colvars:   # inputPrefix =  [default]
+colvars:   # historyFreq = 0 [default]
+colvars:   # shared = off [default]
+colvars:   # maxForce =  [default]
+colvars:   # CZARestimator = on [default]
+colvars:   # integrate = on [default]
+colvars:   # UIestimator = off [default]
+colvars:   Finished ABF setup.
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables biases initialized, 1 in total.
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module (re)initialized.
+colvars: ----------------------------------------------------------------------
+colvars: Updating NAMD interface:
+colvars: updating atomic data (0 atoms).
+colvars: updating group data (4 scalable groups, 16 atoms in total).
+colvars: updating grid object data (0 grid objects in total).
+colvars: 
+colvars: SUMMARY OF COLVARS FEATURES USED SO FAR AND THEIR CITATIONS:
+colvars: 
+colvars: - Colvars module:
+colvars: - Colvars-NAMD interface:
+colvars: - Optimal rotation via flexible fitting:
+colvars: - dihedral colvar component:
+colvars:   Fiorin2013 https://doi.org/10.1080/00268976.2013.813594
+colvars: 
+colvars: - ABF colvar bias implementation:
+colvars:   Henin2010 https://doi.org/10.1021/ct9004432
+colvars: 
+colvars: - CZAR eABF estimator:
+colvars: - eABF implementation:
+colvars:   Lesage2017 https://doi.org/10.1021/acs.jpcb.6b10055
+colvars: 
+colvars: - NAMD engine:
+colvars: - Scalable center-of-mass computation (NAMD):
+colvars:   Phillips2020 https://doi.org/10.1063/5.0014475
+colvars: 
+colvars: - torchANN colvar component:
+colvars:   n/a 
+colvars: 
+colvars: updating target temperature (T = 0 K).
+colvars: Updating NAMD interface:
+colvars: updating atomic data (0 atoms).
+colvars: updating group data (4 scalable groups, 16 atoms in total).
+colvars: updating grid object data (0 grid objects in total).
+colvars: updating target temperature (T = 0 K).
+colvars: Re-initialized atom group for variable "nn_0":0/0. 4 atoms: total mass = 54.028, total charge = -0.72.
+colvars: Re-initialized atom group for variable "nn_0":0/1. 4 atoms: total mass = 54.028, total charge = -0.4.
+colvars: Re-initialized atom group for variable "nn_0":0/2. 4 atoms: total mass = 54.028, total charge = -0.4.
+colvars: Re-initialized atom group for variable "nn_0":0/3. 4 atoms: total mass = 54.028, total charge = -0.4.
+colvars: The restart output state file will be "test.tmp.colvars.state".
+colvars: The final output state file will be "test.colvars.state".
+colvars:   Prepared sample and gradient buffers at step 0.
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
+colvars: Saving collective variables state to "test.tmp.colvars.state".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
+colvars: Saving collective variables state to "test.tmp.colvars.state".
+colvars: Saving collective variables state to "test.colvars.state".
diff --git a/namd/tests/library/000_torchann/AutoDiff/test.colvars.state.stripped b/namd/tests/library/000_torchann/AutoDiff/test.colvars.state.stripped
new file mode 100644
index 000000000..900e20572
--- /dev/null
+++ b/namd/tests/library/000_torchann/AutoDiff/test.colvars.state.stripped
@@ -0,0 +1,63 @@
+configuration {
+  step           20
+  dt 1.000000e+00
+}
+
+colvar {
+  name nn_0
+  x  6.03180709798566e+01
+  extended_x  6.32059993002439e+01
+  extended_v -5.96718787692076e-03
+}
+
+abf {
+  configuration {
+    step 20
+    name abf1
+  }
+
+samples
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 20 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+
+gradient
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 3.08485663777976e-02 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+
+z_samples
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 20 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+
+z_gradient
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 3.08485663777976e-02 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+}
+
diff --git a/namd/tests/library/000_torchann/AutoDiff/test.colvars.traj b/namd/tests/library/000_torchann/AutoDiff/test.colvars.traj
new file mode 100644
index 000000000..5e0ff37db
--- /dev/null
+++ b/namd/tests/library/000_torchann/AutoDiff/test.colvars.traj
@@ -0,0 +1,22 @@
+# step         nn_0                  r_nn_0                
+           0    6.31129478791928e+01  6.31129478791928e+01 
+           1    6.30795952608635e+01  6.31117489747764e+01 
+           2    6.30231689959512e+01  6.30985098136584e+01 
+           3    6.29423605394204e+01  6.30958813243297e+01 
+           4    6.28368059443607e+01  6.30922445707534e+01 
+           5    6.27071689876227e+01  6.30966553337459e+01 
+           6    6.25551533956062e+01  6.30976646128906e+01 
+           7    6.23834363419271e+01  6.31014350203242e+01 
+           8    6.21955482901660e+01  6.30996818251203e+01 
+           9    6.19957062311755e+01  6.30933923393588e+01 
+          10    6.17886236337608e+01  6.30920677049031e+01 
+          11    6.15793103634744e+01  6.30974791546251e+01 
+          12    6.13728677287057e+01  6.31064339086805e+01 
+          13    6.11742855932599e+01  6.31126316934887e+01 
+          14    6.09882466368870e+01  6.31241161964611e+01 
+          15    6.08189466405346e+01  6.31476282566278e+01 
+          16    6.06699314736364e+01  6.31675101863727e+01 
+          17    6.05439532005244e+01  6.31870402824915e+01 
+          18    6.04428690670993e+01  6.32043196804664e+01 
+          19    6.03675877822053e+01  6.32119664881209e+01 
+          20    6.03180709798566e+01  6.32059993002439e+01 
diff --git a/namd/tests/library/000_torchann/AutoDiff/test.count b/namd/tests/library/000_torchann/AutoDiff/test.count
new file mode 100644
index 000000000..aa733077c
--- /dev/null
+++ b/namd/tests/library/000_torchann/AutoDiff/test.count
@@ -0,0 +1,75 @@
+# 1
+# -1.80000000000000e+02  5.00000000000000e+00         72  1
+
+ -1.77500000000000e+02                      0
+ -1.72500000000000e+02                      0
+ -1.67500000000000e+02                      0
+ -1.62500000000000e+02                      0
+ -1.57500000000000e+02                      0
+ -1.52500000000000e+02                      0
+ -1.47500000000000e+02                      0
+ -1.42500000000000e+02                      0
+ -1.37500000000000e+02                      0
+ -1.32500000000000e+02                      0
+ -1.27500000000000e+02                      0
+ -1.22500000000000e+02                      0
+ -1.17500000000000e+02                      0
+ -1.12500000000000e+02                      0
+ -1.07500000000000e+02                      0
+ -1.02500000000000e+02                      0
+ -9.75000000000000e+01                      0
+ -9.25000000000000e+01                      0
+ -8.75000000000000e+01                      0
+ -8.25000000000000e+01                      0
+ -7.75000000000000e+01                      0
+ -7.25000000000000e+01                      0
+ -6.75000000000000e+01                      0
+ -6.25000000000000e+01                      0
+ -5.75000000000000e+01                      0
+ -5.25000000000000e+01                      0
+ -4.75000000000000e+01                      0
+ -4.25000000000000e+01                      0
+ -3.75000000000000e+01                      0
+ -3.25000000000000e+01                      0
+ -2.75000000000000e+01                      0
+ -2.25000000000000e+01                      0
+ -1.75000000000000e+01                      0
+ -1.25000000000000e+01                      0
+ -7.50000000000000e+00                      0
+ -2.50000000000000e+00                      0
+  2.50000000000000e+00                      0
+  7.50000000000000e+00                      0
+  1.25000000000000e+01                      0
+  1.75000000000000e+01                      0
+  2.25000000000000e+01                      0
+  2.75000000000000e+01                      0
+  3.25000000000000e+01                      0
+  3.75000000000000e+01                      0
+  4.25000000000000e+01                      0
+  4.75000000000000e+01                      0
+  5.25000000000000e+01                      0
+  5.75000000000000e+01                      0
+  6.25000000000000e+01                     20
+  6.75000000000000e+01                      0
+  7.25000000000000e+01                      0
+  7.75000000000000e+01                      0
+  8.25000000000000e+01                      0
+  8.75000000000000e+01                      0
+  9.25000000000000e+01                      0
+  9.75000000000000e+01                      0
+  1.02500000000000e+02                      0
+  1.07500000000000e+02                      0
+  1.12500000000000e+02                      0
+  1.17500000000000e+02                      0
+  1.22500000000000e+02                      0
+  1.27500000000000e+02                      0
+  1.32500000000000e+02                      0
+  1.37500000000000e+02                      0
+  1.42500000000000e+02                      0
+  1.47500000000000e+02                      0
+  1.52500000000000e+02                      0
+  1.57500000000000e+02                      0
+  1.62500000000000e+02                      0
+  1.67500000000000e+02                      0
+  1.72500000000000e+02                      0
+  1.77500000000000e+02                      0
diff --git a/namd/tests/library/000_torchann/AutoDiff/test.grad b/namd/tests/library/000_torchann/AutoDiff/test.grad
new file mode 100644
index 000000000..cdf0b4df5
--- /dev/null
+++ b/namd/tests/library/000_torchann/AutoDiff/test.grad
@@ -0,0 +1,75 @@
+# 1
+# -1.80000000000000e+02  5.00000000000000e+00         72  1
+
+ -1.77500000000000e+02   0.00000000000000e+00
+ -1.72500000000000e+02   0.00000000000000e+00
+ -1.67500000000000e+02   0.00000000000000e+00
+ -1.62500000000000e+02   0.00000000000000e+00
+ -1.57500000000000e+02   0.00000000000000e+00
+ -1.52500000000000e+02   0.00000000000000e+00
+ -1.47500000000000e+02   0.00000000000000e+00
+ -1.42500000000000e+02   0.00000000000000e+00
+ -1.37500000000000e+02   0.00000000000000e+00
+ -1.32500000000000e+02   0.00000000000000e+00
+ -1.27500000000000e+02   0.00000000000000e+00
+ -1.22500000000000e+02   0.00000000000000e+00
+ -1.17500000000000e+02   0.00000000000000e+00
+ -1.12500000000000e+02   0.00000000000000e+00
+ -1.07500000000000e+02   0.00000000000000e+00
+ -1.02500000000000e+02   0.00000000000000e+00
+ -9.75000000000000e+01   0.00000000000000e+00
+ -9.25000000000000e+01   0.00000000000000e+00
+ -8.75000000000000e+01   0.00000000000000e+00
+ -8.25000000000000e+01   0.00000000000000e+00
+ -7.75000000000000e+01   0.00000000000000e+00
+ -7.25000000000000e+01   0.00000000000000e+00
+ -6.75000000000000e+01   0.00000000000000e+00
+ -6.25000000000000e+01   0.00000000000000e+00
+ -5.75000000000000e+01   0.00000000000000e+00
+ -5.25000000000000e+01   0.00000000000000e+00
+ -4.75000000000000e+01   0.00000000000000e+00
+ -4.25000000000000e+01   0.00000000000000e+00
+ -3.75000000000000e+01   0.00000000000000e+00
+ -3.25000000000000e+01   0.00000000000000e+00
+ -2.75000000000000e+01   0.00000000000000e+00
+ -2.25000000000000e+01   0.00000000000000e+00
+ -1.75000000000000e+01   0.00000000000000e+00
+ -1.25000000000000e+01   0.00000000000000e+00
+ -7.50000000000000e+00   0.00000000000000e+00
+ -2.50000000000000e+00   0.00000000000000e+00
+  2.50000000000000e+00   0.00000000000000e+00
+  7.50000000000000e+00   0.00000000000000e+00
+  1.25000000000000e+01   0.00000000000000e+00
+  1.75000000000000e+01   0.00000000000000e+00
+  2.25000000000000e+01   0.00000000000000e+00
+  2.75000000000000e+01   0.00000000000000e+00
+  3.25000000000000e+01   0.00000000000000e+00
+  3.75000000000000e+01   0.00000000000000e+00
+  4.25000000000000e+01   0.00000000000000e+00
+  4.75000000000000e+01   0.00000000000000e+00
+  5.25000000000000e+01   0.00000000000000e+00
+  5.75000000000000e+01   0.00000000000000e+00
+  6.25000000000000e+01   3.08485663777976e-02
+  6.75000000000000e+01   0.00000000000000e+00
+  7.25000000000000e+01   0.00000000000000e+00
+  7.75000000000000e+01   0.00000000000000e+00
+  8.25000000000000e+01   0.00000000000000e+00
+  8.75000000000000e+01   0.00000000000000e+00
+  9.25000000000000e+01   0.00000000000000e+00
+  9.75000000000000e+01   0.00000000000000e+00
+  1.02500000000000e+02   0.00000000000000e+00
+  1.07500000000000e+02   0.00000000000000e+00
+  1.12500000000000e+02   0.00000000000000e+00
+  1.17500000000000e+02   0.00000000000000e+00
+  1.22500000000000e+02   0.00000000000000e+00
+  1.27500000000000e+02   0.00000000000000e+00
+  1.32500000000000e+02   0.00000000000000e+00
+  1.37500000000000e+02   0.00000000000000e+00
+  1.42500000000000e+02   0.00000000000000e+00
+  1.47500000000000e+02   0.00000000000000e+00
+  1.52500000000000e+02   0.00000000000000e+00
+  1.57500000000000e+02   0.00000000000000e+00
+  1.62500000000000e+02   0.00000000000000e+00
+  1.67500000000000e+02   0.00000000000000e+00
+  1.72500000000000e+02   0.00000000000000e+00
+  1.77500000000000e+02   0.00000000000000e+00
diff --git a/namd/tests/library/000_torchann/AutoDiff/test.pmf b/namd/tests/library/000_torchann/AutoDiff/test.pmf
new file mode 100644
index 000000000..4dbac2266
--- /dev/null
+++ b/namd/tests/library/000_torchann/AutoDiff/test.pmf
@@ -0,0 +1,75 @@
+# 1
+# -1.82500000000000e+02  5.00000000000000e+00         72  1
+
+ -1.80000000000000e+02   1.02828554592659e-01
+ -1.75000000000000e+02   1.00686293038645e-01
+ -1.70000000000000e+02   9.85440314846311e-02
+ -1.65000000000000e+02   9.64017699306174e-02
+ -1.60000000000000e+02   9.42595083766037e-02
+ -1.55000000000000e+02   9.21172468225899e-02
+ -1.50000000000000e+02   8.99749852685762e-02
+ -1.45000000000000e+02   8.78327237145625e-02
+ -1.40000000000000e+02   8.56904621605488e-02
+ -1.35000000000000e+02   8.35482006065351e-02
+ -1.30000000000000e+02   8.14059390525213e-02
+ -1.25000000000000e+02   7.92636774985076e-02
+ -1.20000000000000e+02   7.71214159444939e-02
+ -1.15000000000000e+02   7.49791543904802e-02
+ -1.10000000000000e+02   7.28368928364665e-02
+ -1.05000000000000e+02   7.06946312824527e-02
+ -1.00000000000000e+02   6.85523697284390e-02
+ -9.50000000000000e+01   6.64101081744253e-02
+ -9.00000000000000e+01   6.42678466204116e-02
+ -8.50000000000000e+01   6.21255850663978e-02
+ -8.00000000000000e+01   5.99833235123841e-02
+ -7.50000000000000e+01   5.78410619583704e-02
+ -7.00000000000000e+01   5.56988004043567e-02
+ -6.50000000000000e+01   5.35565388503429e-02
+ -6.00000000000000e+01   5.14142772963292e-02
+ -5.50000000000000e+01   4.92720157423155e-02
+ -5.00000000000000e+01   4.71297541883018e-02
+ -4.50000000000000e+01   4.49874926342881e-02
+ -4.00000000000000e+01   4.28452310802743e-02
+ -3.50000000000000e+01   4.07029695262606e-02
+ -3.00000000000000e+01   3.85607079722469e-02
+ -2.50000000000000e+01   3.64184464182332e-02
+ -2.00000000000000e+01   3.42761848642195e-02
+ -1.50000000000000e+01   3.21339233102057e-02
+ -1.00000000000000e+01   2.99916617561920e-02
+ -5.00000000000000e+00   2.78494002021783e-02
+  0.00000000000000e+00   2.57071386481646e-02
+  5.00000000000000e+00   2.35648770941509e-02
+  1.00000000000000e+01   2.14226155401372e-02
+  1.50000000000000e+01   1.92803539861234e-02
+  2.00000000000000e+01   1.71380924321097e-02
+  2.50000000000000e+01   1.49958308780960e-02
+  3.00000000000000e+01   1.28535693240823e-02
+  3.50000000000000e+01   1.07113077700686e-02
+  4.00000000000000e+01   8.56904621605487e-03
+  4.50000000000000e+01   6.42678466204115e-03
+  5.00000000000000e+01   4.28452310802743e-03
+  5.50000000000000e+01   2.14226155401372e-03
+  6.00000000000000e+01   0.00000000000000e+00
+  6.50000000000000e+01   1.52100570334974e-01
+  7.00000000000000e+01   1.49958308780960e-01
+  7.50000000000000e+01   1.47816047226947e-01
+  8.00000000000000e+01   1.45673785672933e-01
+  8.50000000000000e+01   1.43531524118919e-01
+  9.00000000000000e+01   1.41389262564906e-01
+  9.50000000000000e+01   1.39247001010892e-01
+  1.00000000000000e+02   1.37104739456878e-01
+  1.05000000000000e+02   1.34962477902864e-01
+  1.10000000000000e+02   1.32820216348851e-01
+  1.15000000000000e+02   1.30677954794837e-01
+  1.20000000000000e+02   1.28535693240823e-01
+  1.25000000000000e+02   1.26393431686809e-01
+  1.30000000000000e+02   1.24251170132796e-01
+  1.35000000000000e+02   1.22108908578782e-01
+  1.40000000000000e+02   1.19966647024768e-01
+  1.45000000000000e+02   1.17824385470755e-01
+  1.50000000000000e+02   1.15682123916741e-01
+  1.55000000000000e+02   1.13539862362727e-01
+  1.60000000000000e+02   1.11397600808713e-01
+  1.65000000000000e+02   1.09255339254700e-01
+  1.70000000000000e+02   1.07113077700686e-01
+  1.75000000000000e+02   1.04970816146672e-01
diff --git a/namd/tests/library/000_torchann/AutoDiff/test.restart.colvars.out b/namd/tests/library/000_torchann/AutoDiff/test.restart.colvars.out
new file mode 100644
index 000000000..1d7e8048b
--- /dev/null
+++ b/namd/tests/library/000_torchann/AutoDiff/test.restart.colvars.out
@@ -0,0 +1,239 @@
+colvars: ----------------------------------------------------------------------
+colvars: Please cite Fiorin et al, Mol Phys 2013:
+colvars:   https://doi.org/10.1080/00268976.2013.813594
+colvars: as well as all other papers listed below for individual features used.
+colvars: SMP parallelism is enabled; if needed, use "smp off" to override this.
+colvars: This version was built with the C++11 standard or higher.
+colvars: Redefining the Tcl "cv" command to the new script interface.
+colvars: The restart output state file will be "test.restart.tmp.colvars.state".
+colvars: The final output state file will be "test.restart.colvars.state".
+colvars: ----------------------------------------------------------------------
+colvars: Reading new configuration from file "test.in":
+colvars: # units = "" [default]
+colvars: # indexFile = "index.ndx"
+colvars: The following index groups are currently defined:
+colvars:   Protein (104 atoms)
+colvars:   Protein_noH (51 atoms)
+colvars:   Protein_Backbone (40 atoms)
+colvars:   Protein_C-alpha (10 atoms)
+colvars:   RMSD_atoms (10 atoms)
+colvars:   Protein_C-alpha_1_2 (2 atoms)
+colvars:   Protein_C-alpha_9_10 (2 atoms)
+colvars:   Protein_C-alpha_1 (1 atoms)
+colvars:   group1 (4 atoms)
+colvars:   Protein_C-alpha_2 (1 atoms)
+colvars:   group2 (4 atoms)
+colvars:   Protein_C-alpha_3 (1 atoms)
+colvars:   group3 (4 atoms)
+colvars:   Protein_C-alpha_4 (1 atoms)
+colvars:   group4 (4 atoms)
+colvars:   Protein_C-alpha_5 (1 atoms)
+colvars:   group5 (4 atoms)
+colvars:   Protein_C-alpha_6 (1 atoms)
+colvars:   group6 (4 atoms)
+colvars:   Protein_C-alpha_7 (1 atoms)
+colvars:   group7 (4 atoms)
+colvars:   Protein_C-alpha_8 (1 atoms)
+colvars:   group8 (4 atoms)
+colvars:   Protein_C-alpha_9 (1 atoms)
+colvars:   group9 (4 atoms)
+colvars:   Protein_C-alpha_10 (1 atoms)
+colvars:   group10 (4 atoms)
+colvars:   heavy_atoms (51 atoms)
+colvars: # smp = on [default]
+colvars: # colvarsTrajFrequency = 1
+colvars: # colvarsRestartFrequency = 10
+colvars: # scriptedColvarForces = off [default]
+colvars: # scriptingAfterBiases = off [default]
+colvars: # sourceTclFile = "" [default]
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new collective variable.
+colvars:   # name = "nn_0"
+colvars:   Initializing a new "torchANN" component.
+colvars:     # name = "" [default]
+colvars:     # componentCoeff = 1 [default]
+colvars:     # componentExp = 1 [default]
+colvars:     # period = 360
+colvars:     # wrapAround = 0 [default]
+colvars:     # forceNoPBC = off [default]
+colvars:     # scalable = on [default]
+colvars:     # name = "" [default]
+colvars:     # componentCoeff = 1 [default]
+colvars:     # componentExp = 1 [default]
+colvars:     # period = 0 [default]
+colvars:     # wrapAround = 0 [default]
+colvars:     # forceNoPBC = off [default]
+colvars:     # scalable = on [default]
+colvars:       Initializing atom group "group1".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "group1"
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group1".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group1" defined with 4 atoms requested: total mass = 54.028, total charge = -0.72.
+colvars:       Initializing atom group "group2".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "group2"
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group2".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group2" defined with 4 atoms requested: total mass = 54.028, total charge = -0.4.
+colvars:       Initializing atom group "group3".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "group3"
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group3".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group3" defined with 4 atoms requested: total mass = 54.028, total charge = -0.4.
+colvars:       Initializing atom group "group4".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "group4"
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group4".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group4" defined with 4 atoms requested: total mass = 54.028, total charge = -0.4.
+colvars:     # oneSiteSystemForce = off [default]
+colvars:     # oneSiteTotalForce = off [default]
+colvars:     # modelFile = "identity.pt"
+colvars:     torch model loaded.
+colvars:     # m_output_index = 0
+colvars:     # doubleInputTensor = on
+colvars:     # useGPU = off [default]
+colvars:     Input dimension of model: 1
+colvars:     Use CPU.
+colvars:     Model's dtype: kFloat64.
+colvars:     Evaluating model with zero tensor succeeded.
+colvars:   All components initialized.
+colvars:   # timeStepFactor = 1 [default]
+colvars:   # width = 5
+colvars:   # lowerBoundary = -180
+colvars:   # upperBoundary = 180
+colvars:   # hardLowerBoundary = off [default]
+colvars:   # hardUpperBoundary = off [default]
+colvars:   # expandBoundaries = off [default]
+colvars:   # extendedLagrangian = on
+colvars:   Enabling the extended Lagrangian term for colvar "nn_0".
+colvars:   # extendedTemp = 300
+colvars:   # extendedFluctuation = 5
+colvars:   Computed extended system force constant: 0.0238463 [E]/U^2
+colvars:   # extendedTimeConstant = 200
+colvars:   Computed fictitious mass: 24.1613 [E]/(U/fs)^2   (U: colvar unit)
+colvars:   # outputEnergy = off [default]
+colvars:   # extendedLangevinDamping = 1 [default]
+colvars:   # reflectingLowerBoundary = off [default]
+colvars:   # reflectingUpperBoundary = off [default]
+colvars:   # outputValue = on [default]
+colvars:   # outputVelocity = off [default]
+colvars:   # outputTotalForce = off [default]
+colvars:   # outputAppliedForce = off [default]
+colvars:   # subtractAppliedForce = off [default]
+colvars:   # runAve = off [default]
+colvars:   # corrFunc = off [default]
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables initialized, 1 in total.
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new "abf" instance.
+colvars:   # name = "abf1" [default]
+colvars:   # colvars = { nn_0 }
+colvars:   # stepZeroData = off [default]
+colvars:   # outputEnergy = off [default]
+colvars:   # outputFreq = 10 [default]
+colvars:   # timeStepFactor = 1 [default]
+colvars:   WARNING: ABF should not be run without a thermostat or at 0 Kelvin!
+colvars:   # applyBias = on [default]
+colvars:   # updateBias = on [default]
+colvars:   # hideJacobian = off [default]
+colvars:   Jacobian (geometric) forces will be included in reported free energy gradients.
+colvars:   # fullSamples = 0
+colvars:   # inputPrefix =  [default]
+colvars:   # historyFreq = 0 [default]
+colvars:   # shared = off [default]
+colvars:   # maxForce =  [default]
+colvars:   # CZARestimator = on [default]
+colvars:   # integrate = on [default]
+colvars:   # UIestimator = off [default]
+colvars:   Finished ABF setup.
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables biases initialized, 1 in total.
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module (re)initialized.
+colvars: ----------------------------------------------------------------------
+colvars: Updating NAMD interface:
+colvars: updating atomic data (0 atoms).
+colvars: updating group data (4 scalable groups, 16 atoms in total).
+colvars: updating grid object data (0 grid objects in total).
+colvars: 
+colvars: SUMMARY OF COLVARS FEATURES USED SO FAR AND THEIR CITATIONS:
+colvars: 
+colvars: - Colvars module:
+colvars: - Colvars-NAMD interface:
+colvars: - Optimal rotation via flexible fitting:
+colvars: - dihedral colvar component:
+colvars:   Fiorin2013 https://doi.org/10.1080/00268976.2013.813594
+colvars: 
+colvars: - ABF colvar bias implementation:
+colvars:   Henin2010 https://doi.org/10.1021/ct9004432
+colvars: 
+colvars: - CZAR eABF estimator:
+colvars: - eABF implementation:
+colvars:   Lesage2017 https://doi.org/10.1021/acs.jpcb.6b10055
+colvars: 
+colvars: - NAMD engine:
+colvars: - Scalable center-of-mass computation (NAMD):
+colvars:   Phillips2020 https://doi.org/10.1063/5.0014475
+colvars: 
+colvars: - torchANN colvar component:
+colvars:   n/a 
+colvars: 
+colvars: updating target temperature (T = 0 K).
+colvars: ----------------------------------------------------------------------
+colvars: Loading state from file "test.colvars.state".
+colvars:   Restarting collective variable "nn_0" from value: 60.3181
+colvars:   Restarting abf bias "abf1" from step number 0.
+colvars: ----------------------------------------------------------------------
+colvars: Updating NAMD interface:
+colvars: updating atomic data (0 atoms).
+colvars: updating group data (4 scalable groups, 16 atoms in total).
+colvars: updating grid object data (0 grid objects in total).
+colvars: updating target temperature (T = 0 K).
+colvars: Re-initialized atom group for variable "nn_0":0/0. 4 atoms: total mass = 54.028, total charge = -0.72.
+colvars: Re-initialized atom group for variable "nn_0":0/1. 4 atoms: total mass = 54.028, total charge = -0.4.
+colvars: Re-initialized atom group for variable "nn_0":0/2. 4 atoms: total mass = 54.028, total charge = -0.4.
+colvars: Re-initialized atom group for variable "nn_0":0/3. 4 atoms: total mass = 54.028, total charge = -0.4.
+colvars: The restart output state file will be "test.restart.tmp.colvars.state".
+colvars: The final output state file will be "test.restart.colvars.state".
+colvars:   Prepared sample and gradient buffers at step 20.
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.colvars.traj".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.colvars.traj".
+colvars: Saving collective variables state to "test.restart.tmp.colvars.state".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.colvars.traj".
+colvars: Saving collective variables state to "test.restart.tmp.colvars.state".
+colvars: Saving collective variables state to "test.restart.colvars.state".
diff --git a/namd/tests/library/000_torchann/AutoDiff/test.restart.colvars.state.stripped b/namd/tests/library/000_torchann/AutoDiff/test.restart.colvars.state.stripped
new file mode 100644
index 000000000..0d53e75a0
--- /dev/null
+++ b/namd/tests/library/000_torchann/AutoDiff/test.restart.colvars.state.stripped
@@ -0,0 +1,63 @@
+configuration {
+  step           40
+  dt 1.000000e+00
+}
+
+colvar {
+  name nn_0
+  x  6.10928497232544e+01
+  extended_x  6.30822534838836e+01
+  extended_v -9.27365358158408e-03
+}
+
+abf {
+  configuration {
+    step 40
+    name abf1
+  }
+
+samples
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 40 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+
+gradient
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 4.37003484947485e-02 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+
+z_samples
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 40 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+
+z_gradient
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 4.37003484947485e-02 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+}
+
diff --git a/namd/tests/library/000_torchann/AutoDiff/test.restart.colvars.traj b/namd/tests/library/000_torchann/AutoDiff/test.restart.colvars.traj
new file mode 100644
index 000000000..9a3b245b2
--- /dev/null
+++ b/namd/tests/library/000_torchann/AutoDiff/test.restart.colvars.traj
@@ -0,0 +1,22 @@
+# step         nn_0                  r_nn_0                
+          20    6.03180709798566e+01  6.32059993002439e+01 
+          21    6.02933940366307e+01  6.31972487403216e+01 
+          22    6.02918651376722e+01  6.31749648990958e+01 
+          23    6.03111781818707e+01  6.31619154771102e+01 
+          24    6.03485971886878e+01  6.31466338086565e+01 
+          25    6.04011294265083e+01  6.31383554674303e+01 
+          26    6.04656826759230e+01  6.31258359575602e+01 
+          27    6.05391782009168e+01  6.31154615685509e+01 
+          28    6.06186227370198e+01  6.30991859720543e+01 
+          29    6.07011318959895e+01  6.30782435910137e+01 
+          30    6.07839234617788e+01  6.30623857291809e+01 
+          31    6.08642980309294e+01  6.30536306422912e+01 
+          32    6.09396216109374e+01  6.30490225504585e+01 
+          33    6.10073291205745e+01  6.30424814830796e+01 
+          34    6.10649594135405e+01  6.30422486396636e+01 
+          35    6.11102265573578e+01  6.30552342613269e+01 
+          36    6.11411071204466e+01  6.30659169588987e+01 
+          37    6.11559144998929e+01  6.30776739719732e+01 
+          38    6.11533494140551e+01  6.30886654644616e+01 
+          39    6.11325074986868e+01  6.30915271374652e+01 
+          40    6.10928497232544e+01  6.30822534838836e+01 
diff --git a/namd/tests/library/000_torchann/AutoDiff/test.restart.count b/namd/tests/library/000_torchann/AutoDiff/test.restart.count
new file mode 100644
index 000000000..26baf3500
--- /dev/null
+++ b/namd/tests/library/000_torchann/AutoDiff/test.restart.count
@@ -0,0 +1,75 @@
+# 1
+# -1.80000000000000e+02  5.00000000000000e+00         72  1
+
+ -1.77500000000000e+02                      0
+ -1.72500000000000e+02                      0
+ -1.67500000000000e+02                      0
+ -1.62500000000000e+02                      0
+ -1.57500000000000e+02                      0
+ -1.52500000000000e+02                      0
+ -1.47500000000000e+02                      0
+ -1.42500000000000e+02                      0
+ -1.37500000000000e+02                      0
+ -1.32500000000000e+02                      0
+ -1.27500000000000e+02                      0
+ -1.22500000000000e+02                      0
+ -1.17500000000000e+02                      0
+ -1.12500000000000e+02                      0
+ -1.07500000000000e+02                      0
+ -1.02500000000000e+02                      0
+ -9.75000000000000e+01                      0
+ -9.25000000000000e+01                      0
+ -8.75000000000000e+01                      0
+ -8.25000000000000e+01                      0
+ -7.75000000000000e+01                      0
+ -7.25000000000000e+01                      0
+ -6.75000000000000e+01                      0
+ -6.25000000000000e+01                      0
+ -5.75000000000000e+01                      0
+ -5.25000000000000e+01                      0
+ -4.75000000000000e+01                      0
+ -4.25000000000000e+01                      0
+ -3.75000000000000e+01                      0
+ -3.25000000000000e+01                      0
+ -2.75000000000000e+01                      0
+ -2.25000000000000e+01                      0
+ -1.75000000000000e+01                      0
+ -1.25000000000000e+01                      0
+ -7.50000000000000e+00                      0
+ -2.50000000000000e+00                      0
+  2.50000000000000e+00                      0
+  7.50000000000000e+00                      0
+  1.25000000000000e+01                      0
+  1.75000000000000e+01                      0
+  2.25000000000000e+01                      0
+  2.75000000000000e+01                      0
+  3.25000000000000e+01                      0
+  3.75000000000000e+01                      0
+  4.25000000000000e+01                      0
+  4.75000000000000e+01                      0
+  5.25000000000000e+01                      0
+  5.75000000000000e+01                      0
+  6.25000000000000e+01                     40
+  6.75000000000000e+01                      0
+  7.25000000000000e+01                      0
+  7.75000000000000e+01                      0
+  8.25000000000000e+01                      0
+  8.75000000000000e+01                      0
+  9.25000000000000e+01                      0
+  9.75000000000000e+01                      0
+  1.02500000000000e+02                      0
+  1.07500000000000e+02                      0
+  1.12500000000000e+02                      0
+  1.17500000000000e+02                      0
+  1.22500000000000e+02                      0
+  1.27500000000000e+02                      0
+  1.32500000000000e+02                      0
+  1.37500000000000e+02                      0
+  1.42500000000000e+02                      0
+  1.47500000000000e+02                      0
+  1.52500000000000e+02                      0
+  1.57500000000000e+02                      0
+  1.62500000000000e+02                      0
+  1.67500000000000e+02                      0
+  1.72500000000000e+02                      0
+  1.77500000000000e+02                      0
diff --git a/namd/tests/library/000_torchann/AutoDiff/test.restart.grad b/namd/tests/library/000_torchann/AutoDiff/test.restart.grad
new file mode 100644
index 000000000..2e0c18645
--- /dev/null
+++ b/namd/tests/library/000_torchann/AutoDiff/test.restart.grad
@@ -0,0 +1,75 @@
+# 1
+# -1.80000000000000e+02  5.00000000000000e+00         72  1
+
+ -1.77500000000000e+02   0.00000000000000e+00
+ -1.72500000000000e+02   0.00000000000000e+00
+ -1.67500000000000e+02   0.00000000000000e+00
+ -1.62500000000000e+02   0.00000000000000e+00
+ -1.57500000000000e+02   0.00000000000000e+00
+ -1.52500000000000e+02   0.00000000000000e+00
+ -1.47500000000000e+02   0.00000000000000e+00
+ -1.42500000000000e+02   0.00000000000000e+00
+ -1.37500000000000e+02   0.00000000000000e+00
+ -1.32500000000000e+02   0.00000000000000e+00
+ -1.27500000000000e+02   0.00000000000000e+00
+ -1.22500000000000e+02   0.00000000000000e+00
+ -1.17500000000000e+02   0.00000000000000e+00
+ -1.12500000000000e+02   0.00000000000000e+00
+ -1.07500000000000e+02   0.00000000000000e+00
+ -1.02500000000000e+02   0.00000000000000e+00
+ -9.75000000000000e+01   0.00000000000000e+00
+ -9.25000000000000e+01   0.00000000000000e+00
+ -8.75000000000000e+01   0.00000000000000e+00
+ -8.25000000000000e+01   0.00000000000000e+00
+ -7.75000000000000e+01   0.00000000000000e+00
+ -7.25000000000000e+01   0.00000000000000e+00
+ -6.75000000000000e+01   0.00000000000000e+00
+ -6.25000000000000e+01   0.00000000000000e+00
+ -5.75000000000000e+01   0.00000000000000e+00
+ -5.25000000000000e+01   0.00000000000000e+00
+ -4.75000000000000e+01   0.00000000000000e+00
+ -4.25000000000000e+01   0.00000000000000e+00
+ -3.75000000000000e+01   0.00000000000000e+00
+ -3.25000000000000e+01   0.00000000000000e+00
+ -2.75000000000000e+01   0.00000000000000e+00
+ -2.25000000000000e+01   0.00000000000000e+00
+ -1.75000000000000e+01   0.00000000000000e+00
+ -1.25000000000000e+01   0.00000000000000e+00
+ -7.50000000000000e+00   0.00000000000000e+00
+ -2.50000000000000e+00   0.00000000000000e+00
+  2.50000000000000e+00   0.00000000000000e+00
+  7.50000000000000e+00   0.00000000000000e+00
+  1.25000000000000e+01   0.00000000000000e+00
+  1.75000000000000e+01   0.00000000000000e+00
+  2.25000000000000e+01   0.00000000000000e+00
+  2.75000000000000e+01   0.00000000000000e+00
+  3.25000000000000e+01   0.00000000000000e+00
+  3.75000000000000e+01   0.00000000000000e+00
+  4.25000000000000e+01   0.00000000000000e+00
+  4.75000000000000e+01   0.00000000000000e+00
+  5.25000000000000e+01   0.00000000000000e+00
+  5.75000000000000e+01   0.00000000000000e+00
+  6.25000000000000e+01   4.37003484947485e-02
+  6.75000000000000e+01   0.00000000000000e+00
+  7.25000000000000e+01   0.00000000000000e+00
+  7.75000000000000e+01   0.00000000000000e+00
+  8.25000000000000e+01   0.00000000000000e+00
+  8.75000000000000e+01   0.00000000000000e+00
+  9.25000000000000e+01   0.00000000000000e+00
+  9.75000000000000e+01   0.00000000000000e+00
+  1.02500000000000e+02   0.00000000000000e+00
+  1.07500000000000e+02   0.00000000000000e+00
+  1.12500000000000e+02   0.00000000000000e+00
+  1.17500000000000e+02   0.00000000000000e+00
+  1.22500000000000e+02   0.00000000000000e+00
+  1.27500000000000e+02   0.00000000000000e+00
+  1.32500000000000e+02   0.00000000000000e+00
+  1.37500000000000e+02   0.00000000000000e+00
+  1.42500000000000e+02   0.00000000000000e+00
+  1.47500000000000e+02   0.00000000000000e+00
+  1.52500000000000e+02   0.00000000000000e+00
+  1.57500000000000e+02   0.00000000000000e+00
+  1.62500000000000e+02   0.00000000000000e+00
+  1.67500000000000e+02   0.00000000000000e+00
+  1.72500000000000e+02   0.00000000000000e+00
+  1.77500000000000e+02   0.00000000000000e+00
diff --git a/namd/tests/library/000_torchann/AutoDiff/test.restart.pmf b/namd/tests/library/000_torchann/AutoDiff/test.restart.pmf
new file mode 100644
index 000000000..024e82b47
--- /dev/null
+++ b/namd/tests/library/000_torchann/AutoDiff/test.restart.pmf
@@ -0,0 +1,75 @@
+# 1
+# -1.82500000000000e+02  5.00000000000000e+00         72  1
+
+ -1.80000000000000e+02   1.45667828315828e-01
+ -1.75000000000000e+02   1.42633081892582e-01
+ -1.70000000000000e+02   1.39598335469336e-01
+ -1.65000000000000e+02   1.36563589046089e-01
+ -1.60000000000000e+02   1.33528842622843e-01
+ -1.55000000000000e+02   1.30494096199596e-01
+ -1.50000000000000e+02   1.27459349776350e-01
+ -1.45000000000000e+02   1.24424603353103e-01
+ -1.40000000000000e+02   1.21389856929857e-01
+ -1.35000000000000e+02   1.18355110506611e-01
+ -1.30000000000000e+02   1.15320364083364e-01
+ -1.25000000000000e+02   1.12285617660118e-01
+ -1.20000000000000e+02   1.09250871236871e-01
+ -1.15000000000000e+02   1.06216124813625e-01
+ -1.10000000000000e+02   1.03181378390378e-01
+ -1.05000000000000e+02   1.00146631967132e-01
+ -1.00000000000000e+02   9.71118855438856e-02
+ -9.50000000000000e+01   9.40771391206392e-02
+ -9.00000000000000e+01   9.10423926973928e-02
+ -8.50000000000000e+01   8.80076462741464e-02
+ -8.00000000000000e+01   8.49728998508999e-02
+ -7.50000000000000e+01   8.19381534276535e-02
+ -7.00000000000000e+01   7.89034070044071e-02
+ -6.50000000000000e+01   7.58686605811606e-02
+ -6.00000000000000e+01   7.28339141579142e-02
+ -5.50000000000000e+01   6.97991677346678e-02
+ -5.00000000000000e+01   6.67644213114214e-02
+ -4.50000000000000e+01   6.37296748881749e-02
+ -4.00000000000000e+01   6.06949284649285e-02
+ -3.50000000000000e+01   5.76601820416821e-02
+ -3.00000000000000e+01   5.46254356184356e-02
+ -2.50000000000000e+01   5.15906891951892e-02
+ -2.00000000000000e+01   4.85559427719428e-02
+ -1.50000000000000e+01   4.55211963486963e-02
+ -1.00000000000000e+01   4.24864499254499e-02
+ -5.00000000000000e+00   3.94517035022035e-02
+  0.00000000000000e+00   3.64169570789571e-02
+  5.00000000000000e+00   3.33822106557106e-02
+  1.00000000000000e+01   3.03474642324642e-02
+  1.50000000000000e+01   2.73127178092178e-02
+  2.00000000000000e+01   2.42779713859713e-02
+  2.50000000000000e+01   2.12432249627249e-02
+  3.00000000000000e+01   1.82084785394785e-02
+  3.50000000000000e+01   1.51737321162321e-02
+  4.00000000000000e+01   1.21389856929857e-02
+  4.50000000000000e+01   9.10423926973924e-03
+  5.00000000000000e+01   6.06949284649283e-03
+  5.50000000000000e+01   3.03474642324641e-03
+  6.00000000000000e+01   0.00000000000000e+00
+  6.50000000000000e+01   2.15466996050496e-01
+  7.00000000000000e+01   2.12432249627250e-01
+  7.50000000000000e+01   2.09397503204003e-01
+  8.00000000000000e+01   2.06362756780757e-01
+  8.50000000000000e+01   2.03328010357511e-01
+  9.00000000000000e+01   2.00293263934264e-01
+  9.50000000000000e+01   1.97258517511018e-01
+  1.00000000000000e+02   1.94223771087771e-01
+  1.05000000000000e+02   1.91189024664525e-01
+  1.10000000000000e+02   1.88154278241278e-01
+  1.15000000000000e+02   1.85119531818032e-01
+  1.20000000000000e+02   1.82084785394786e-01
+  1.25000000000000e+02   1.79050038971539e-01
+  1.30000000000000e+02   1.76015292548293e-01
+  1.35000000000000e+02   1.72980546125046e-01
+  1.40000000000000e+02   1.69945799701800e-01
+  1.45000000000000e+02   1.66911053278553e-01
+  1.50000000000000e+02   1.63876306855307e-01
+  1.55000000000000e+02   1.60841560432061e-01
+  1.60000000000000e+02   1.57806814008814e-01
+  1.65000000000000e+02   1.54772067585568e-01
+  1.70000000000000e+02   1.51737321162321e-01
+  1.75000000000000e+02   1.48702574739075e-01
diff --git a/namd/tests/library/000_torchann/build_torch_model.py b/namd/tests/library/000_torchann/build_torch_model.py
new file mode 100644
index 000000000..3b6f56def
--- /dev/null
+++ b/namd/tests/library/000_torchann/build_torch_model.py
@@ -0,0 +1,12 @@
+import torch
+
+class MyModel(torch.nn.Module):
+    def __init__(self):
+        super().__init__()
+    def forward(self, x):
+        return x
+
+model = MyModel()
+scripted_cv_filename = f'./identity.pt'
+torch.jit.script(model).save(scripted_cv_filename)
+
diff --git a/namd/tests/library/000_torchann/identity.pt b/namd/tests/library/000_torchann/identity.pt
new file mode 100644
index 000000000..1884b3752
Binary files /dev/null and b/namd/tests/library/000_torchann/identity.pt differ
diff --git a/namd/tests/library/000_torchann/namd-version.txt b/namd/tests/library/000_torchann/namd-version.txt
new file mode 100644
index 000000000..55d1740da
--- /dev/null
+++ b/namd/tests/library/000_torchann/namd-version.txt
@@ -0,0 +1,3 @@
+Info: NAMD Git-2022-05-10 for Linux-x86_64-multicore
+colvars: Initializing the collective variables module, version 2023-08-21.
+colvars: Using NAMD interface, version "2023-07-06".
diff --git a/namd/tests/library/000_torchann/test.in b/namd/tests/library/000_torchann/test.in
new file mode 100755
index 000000000..64c3f3751
--- /dev/null
+++ b/namd/tests/library/000_torchann/test.in
@@ -0,0 +1,42 @@
+colvarsTrajFrequency    1
+colvarsRestartFrequency 10
+indexFile index.ndx
+
+colvar {
+  name nn_0
+  lowerBoundary -180.0
+  upperBoundary 180
+  width 5.0
+  extendedLagrangian on
+  extendedFluctuation 5.0
+  extendedTimeConstant 200
+  extendedTemp 300
+
+  torchann {
+    modelFile identity.pt
+    m_output_index 0
+    period 360
+    doubleInputTensor on
+
+    dihedral {
+      group1 { 
+	indexGroup group1
+      }
+      group2 { 
+	indexGroup group2
+      }
+      group3 { 
+	indexGroup group3
+      }
+      group4 { 
+	indexGroup group4
+      }
+    }
+  }
+}
+
+abf {
+  colvars nn_0 
+  fullSamples	0
+}
+
diff --git a/namd/tests/library/028_periodic_custom_function/AutoDiff/test.colvars.out b/namd/tests/library/028_periodic_custom_function/AutoDiff/test.colvars.out
index f8931d8a7..619d1341d 100644
--- a/namd/tests/library/028_periodic_custom_function/AutoDiff/test.colvars.out
+++ b/namd/tests/library/028_periodic_custom_function/AutoDiff/test.colvars.out
@@ -1,17 +1,25 @@
 colvars: ----------------------------------------------------------------------
 colvars: Please cite Fiorin et al, Mol Phys 2013:
-colvars:  https://dx.doi.org/10.1080/00268976.2013.813594
-colvars: in any publication based on this calculation.
-colvars: SMP parallelism is enabled; if needed, use "smp off" to override this.
+colvars:   https://doi.org/10.1080/00268976.2013.813594
+colvars: as well as all other papers listed below for individual features used.
 colvars: This version was built with the C++11 standard or higher.
+colvars: Summary of compile-time features available in this build:
+colvars:   - SMP parallelism: enabled (num. threads = 4)
+colvars:   - Multiple replicas: enabled (replica number 1 of 1)
+colvars:   - Lepton custom functions: available
+colvars:   - Tcl interpreter: available
+colvars: Redefining the Tcl "cv" command to the new script interface.
+colvars: The restart output state file will be "test.tmp.colvars.state".
+colvars: The final output state file will be "test.colvars.state".
 colvars: ----------------------------------------------------------------------
-colvars: Reading new configuration from file "test.legacy.in":
+colvars: Reading new configuration from file "test.in":
 colvars: # units = "" [default]
 colvars: # smp = on [default]
 colvars: # colvarsTrajFrequency = 10
 colvars: # colvarsRestartFrequency = 10 [default]
 colvars: # scriptedColvarForces = off [default]
 colvars: # scriptingAfterBiases = off [default]
+colvars: # sourceTclFile = "" [default]
 colvars: ----------------------------------------------------------------------
 colvars:   Initializing a new collective variable.
 colvars:   # name = "c"
@@ -56,18 +64,13 @@ colvars:     # oneSiteTotalForce = off [default]
 colvars:   All components initialized.
 colvars:   This colvar uses a custom function.
 colvars:   Warning: Variable r2 is absent from expression "atan2(r3, r1) * 180 / 3.1415926".
-colvars:   Warning: Variable r2 is absent from derivative of "atan2(r3, r1) * 180 / 3.1415926" wrt r1.
-colvars:   Warning: Variable r1 is absent from derivative of "atan2(r3, r1) * 180 / 3.1415926" wrt r2.
-colvars:   Warning: Variable r2 is absent from derivative of "atan2(r3, r1) * 180 / 3.1415926" wrt r2.
-colvars:   Warning: Variable r3 is absent from derivative of "atan2(r3, r1) * 180 / 3.1415926" wrt r2.
-colvars:   Warning: Variable r2 is absent from derivative of "atan2(r3, r1) * 180 / 3.1415926" wrt r3.
 colvars:   Expecting colvar value of type scalar number.
 colvars:   # period = 360
 colvars:   # wrapAround = 0
 colvars:   # timeStepFactor = 1 [default]
 colvars:   # width = 1 [default]
 colvars:   # lowerBoundary = 0 [default]
-colvars:   # upperBoundary = 0 [default]
+colvars:   # upperBoundary = 1 [default]
 colvars:   # hardLowerBoundary = off [default]
 colvars:   # hardUpperBoundary = off [default]
 colvars:   # expandBoundaries = off [default]
@@ -95,6 +98,7 @@ colvars:   # centers = { -179 }
 colvars:   # targetCenters = { -179 } [default]
 colvars:   # outputCenters = off [default]
 colvars:   # forceConstant = 0.01
+colvars:   # decoupling = off [default]
 colvars:   # targetForceConstant = -1 [default]
 colvars:   The force constant for colvar "c" will be rescaled to 0.01 according to the specified width (1).
 colvars: ----------------------------------------------------------------------
@@ -105,19 +109,36 @@ colvars: ----------------------------------------------------------------------
 colvars: Updating NAMD interface:
 colvars: updating atomic data (0 atoms).
 colvars: updating group data (2 scalable groups, 2 atoms in total).
-colvars: Re-initialized atom group for variable "c":0/0. 1 atoms: total mass = 15.999, total charge = -0.51.
-colvars: Re-initialized atom group for variable "c":0/1. 1 atoms: total mass = 12.011, total charge = -0.27.
-colvars: The restart output state file will be "test.tmp.colvars.state".
-colvars: The final output state file will be "test.colvars.state".
-colvars: Opening trajectory file "test.colvars.traj".
-colvars: Redefining the Tcl "cv" command to the new script interface.
+colvars: updating grid object data (0 grid objects in total).
+colvars: 
+colvars: SUMMARY OF COLVARS FEATURES USED SO FAR AND THEIR CITATIONS:
+colvars: 
+colvars: - Colvars module:
+colvars: - Colvars-NAMD interface:
+colvars: - Harmonic colvar bias implementation:
+colvars: - Optimal rotation via flexible fitting:
+colvars: - distance colvar component:
+colvars: - distanceDir colvar component (derived from distance):
+colvars:   Fiorin2013 https://doi.org/10.1080/00268976.2013.813594
+colvars: 
+colvars: - NAMD engine:
+colvars: - Scalable center-of-mass computation (NAMD):
+colvars:   Phillips2020 https://doi.org/10.1063/5.0014475
+colvars: 
+colvars: - Custom functions (Lepton):
+colvars:   n/a 
+colvars: 
+colvars: updating target temperature (T = 0 K).
 colvars: Updating NAMD interface:
 colvars: updating atomic data (0 atoms).
 colvars: updating group data (2 scalable groups, 2 atoms in total).
+colvars: updating grid object data (0 grid objects in total).
+colvars: updating target temperature (T = 0 K).
+colvars: Current simulation parameters: initial step = 0, integration timestep = 1
+colvars: Updating atomic parameters (masses, charges, etc).
 colvars: Re-initialized atom group for variable "c":0/0. 1 atoms: total mass = 15.999, total charge = -0.51.
 colvars: Re-initialized atom group for variable "c":0/1. 1 atoms: total mass = 12.011, total charge = -0.27.
 colvars: The restart output state file will be "test.tmp.colvars.state".
-colvars: The final output state file will be "test.colvars.state".
 colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
 colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
 colvars: Saving collective variables state to "test.tmp.colvars.state".
diff --git a/namd/tests/library/028_periodic_custom_function/AutoDiff/test.colvars.state.stripped b/namd/tests/library/028_periodic_custom_function/AutoDiff/test.colvars.state.stripped
index d79f61955..69beeba1d 100644
--- a/namd/tests/library/028_periodic_custom_function/AutoDiff/test.colvars.state.stripped
+++ b/namd/tests/library/028_periodic_custom_function/AutoDiff/test.colvars.state.stripped
@@ -5,7 +5,7 @@ configuration {
 
 colvar {
   name c
-  x  1.57339203918876e+02
+  x       155.48245218802
 }
 
 restraint {
diff --git a/namd/tests/library/028_periodic_custom_function/AutoDiff/test.colvars.traj b/namd/tests/library/028_periodic_custom_function/AutoDiff/test.colvars.traj
index 9ef5589b1..d2271d40b 100644
--- a/namd/tests/library/028_periodic_custom_function/AutoDiff/test.colvars.traj
+++ b/namd/tests/library/028_periodic_custom_function/AutoDiff/test.colvars.traj
@@ -1,4 +1,4 @@
 # step         c                     fa_c                   E_harmonic1          
            0    1.54436674571318e+02  2.65633254286824e-01   3.52805128915042e+00
-          10    1.55522973963020e+02  2.54770260369801e-01   3.24539427844480e+00
-          20    1.57339203918876e+02  2.36607960811239e-01   2.79916635596263e+00
+          10    1.54964141174777e+02  2.60358588252226e-01   3.38932972383461e+00
+          20    1.55482452188020e+02  2.55175478119796e-01   3.25572623168333e+00
diff --git a/namd/tests/library/028_periodic_custom_function/AutoDiff/test.restart.colvars.out b/namd/tests/library/028_periodic_custom_function/AutoDiff/test.restart.colvars.out
index fc34e52ef..c71a20a8c 100644
--- a/namd/tests/library/028_periodic_custom_function/AutoDiff/test.restart.colvars.out
+++ b/namd/tests/library/028_periodic_custom_function/AutoDiff/test.restart.colvars.out
@@ -1,17 +1,25 @@
 colvars: ----------------------------------------------------------------------
 colvars: Please cite Fiorin et al, Mol Phys 2013:
-colvars:  https://dx.doi.org/10.1080/00268976.2013.813594
-colvars: in any publication based on this calculation.
-colvars: SMP parallelism is enabled; if needed, use "smp off" to override this.
+colvars:   https://doi.org/10.1080/00268976.2013.813594
+colvars: as well as all other papers listed below for individual features used.
 colvars: This version was built with the C++11 standard or higher.
+colvars: Summary of compile-time features available in this build:
+colvars:   - SMP parallelism: enabled (num. threads = 4)
+colvars:   - Multiple replicas: enabled (replica number 1 of 1)
+colvars:   - Lepton custom functions: available
+colvars:   - Tcl interpreter: available
+colvars: Redefining the Tcl "cv" command to the new script interface.
+colvars: The restart output state file will be "test.restart.tmp.colvars.state".
+colvars: The final output state file will be "test.restart.colvars.state".
 colvars: ----------------------------------------------------------------------
-colvars: Reading new configuration from file "test.legacy.in":
+colvars: Reading new configuration from file "test.in":
 colvars: # units = "" [default]
 colvars: # smp = on [default]
 colvars: # colvarsTrajFrequency = 10
 colvars: # colvarsRestartFrequency = 10 [default]
 colvars: # scriptedColvarForces = off [default]
 colvars: # scriptingAfterBiases = off [default]
+colvars: # sourceTclFile = "" [default]
 colvars: ----------------------------------------------------------------------
 colvars:   Initializing a new collective variable.
 colvars:   # name = "c"
@@ -56,18 +64,13 @@ colvars:     # oneSiteTotalForce = off [default]
 colvars:   All components initialized.
 colvars:   This colvar uses a custom function.
 colvars:   Warning: Variable r2 is absent from expression "atan2(r3, r1) * 180 / 3.1415926".
-colvars:   Warning: Variable r2 is absent from derivative of "atan2(r3, r1) * 180 / 3.1415926" wrt r1.
-colvars:   Warning: Variable r1 is absent from derivative of "atan2(r3, r1) * 180 / 3.1415926" wrt r2.
-colvars:   Warning: Variable r2 is absent from derivative of "atan2(r3, r1) * 180 / 3.1415926" wrt r2.
-colvars:   Warning: Variable r3 is absent from derivative of "atan2(r3, r1) * 180 / 3.1415926" wrt r2.
-colvars:   Warning: Variable r2 is absent from derivative of "atan2(r3, r1) * 180 / 3.1415926" wrt r3.
 colvars:   Expecting colvar value of type scalar number.
 colvars:   # period = 360
 colvars:   # wrapAround = 0
 colvars:   # timeStepFactor = 1 [default]
 colvars:   # width = 1 [default]
 colvars:   # lowerBoundary = 0 [default]
-colvars:   # upperBoundary = 0 [default]
+colvars:   # upperBoundary = 1 [default]
 colvars:   # hardLowerBoundary = off [default]
 colvars:   # hardUpperBoundary = off [default]
 colvars:   # expandBoundaries = off [default]
@@ -95,6 +98,7 @@ colvars:   # centers = { -179 }
 colvars:   # targetCenters = { -179 } [default]
 colvars:   # outputCenters = off [default]
 colvars:   # forceConstant = 0.01
+colvars:   # decoupling = off [default]
 colvars:   # targetForceConstant = -1 [default]
 colvars:   The force constant for colvar "c" will be rescaled to 0.01 according to the specified width (1).
 colvars: ----------------------------------------------------------------------
@@ -105,24 +109,41 @@ colvars: ----------------------------------------------------------------------
 colvars: Updating NAMD interface:
 colvars: updating atomic data (0 atoms).
 colvars: updating group data (2 scalable groups, 2 atoms in total).
-colvars: Re-initialized atom group for variable "c":0/0. 1 atoms: total mass = 15.999, total charge = -0.51.
-colvars: Re-initialized atom group for variable "c":0/1. 1 atoms: total mass = 12.011, total charge = -0.27.
+colvars: updating grid object data (0 grid objects in total).
+colvars: 
+colvars: SUMMARY OF COLVARS FEATURES USED SO FAR AND THEIR CITATIONS:
+colvars: 
+colvars: - Colvars module:
+colvars: - Colvars-NAMD interface:
+colvars: - Harmonic colvar bias implementation:
+colvars: - Optimal rotation via flexible fitting:
+colvars: - distance colvar component:
+colvars: - distanceDir colvar component (derived from distance):
+colvars:   Fiorin2013 https://doi.org/10.1080/00268976.2013.813594
+colvars: 
+colvars: - NAMD engine:
+colvars: - Scalable center-of-mass computation (NAMD):
+colvars:   Phillips2020 https://doi.org/10.1063/5.0014475
+colvars: 
+colvars: - Custom functions (Lepton):
+colvars:   n/a 
+colvars: 
+colvars: updating target temperature (T = 0 K).
 colvars: ----------------------------------------------------------------------
-colvars: Loading state from file "test.colvars.state".
-colvars:   Restarting collective variable "c" from value: 157.339
-colvars:   Restarting harmonic bias "harmonic1" from step number 20.
+colvars: Loading state from text file "test.colvars.state".
+colvars:   Restarting collective variable "c" from value: 155.482
+colvars:   Restarted harmonic bias "harmonic1" with step number 20.
 colvars: ----------------------------------------------------------------------
-colvars: The restart output state file will be "test.restart.tmp.colvars.state".
-colvars: The final output state file will be "test.restart.colvars.state".
-colvars: Opening trajectory file "test.restart.colvars.traj".
-colvars: Redefining the Tcl "cv" command to the new script interface.
 colvars: Updating NAMD interface:
 colvars: updating atomic data (0 atoms).
 colvars: updating group data (2 scalable groups, 2 atoms in total).
+colvars: updating grid object data (0 grid objects in total).
+colvars: updating target temperature (T = 0 K).
+colvars: Current simulation parameters: initial step = 20, integration timestep = 1
+colvars: Updating atomic parameters (masses, charges, etc).
 colvars: Re-initialized atom group for variable "c":0/0. 1 atoms: total mass = 15.999, total charge = -0.51.
 colvars: Re-initialized atom group for variable "c":0/1. 1 atoms: total mass = 12.011, total charge = -0.27.
 colvars: The restart output state file will be "test.restart.tmp.colvars.state".
-colvars: The final output state file will be "test.restart.colvars.state".
 colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.colvars.traj".
 colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.colvars.traj".
 colvars: Saving collective variables state to "test.restart.tmp.colvars.state".
diff --git a/namd/tests/library/028_periodic_custom_function/AutoDiff/test.restart.colvars.state.stripped b/namd/tests/library/028_periodic_custom_function/AutoDiff/test.restart.colvars.state.stripped
index e17c334be..8c65cd8ad 100644
--- a/namd/tests/library/028_periodic_custom_function/AutoDiff/test.restart.colvars.state.stripped
+++ b/namd/tests/library/028_periodic_custom_function/AutoDiff/test.restart.colvars.state.stripped
@@ -5,7 +5,7 @@ configuration {
 
 colvar {
   name c
-  x  1.62477922120804e+02
+  x       156.78345999153
 }
 
 restraint {
diff --git a/namd/tests/library/028_periodic_custom_function/AutoDiff/test.restart.colvars.traj b/namd/tests/library/028_periodic_custom_function/AutoDiff/test.restart.colvars.traj
index c31841c8f..715b86ff2 100644
--- a/namd/tests/library/028_periodic_custom_function/AutoDiff/test.restart.colvars.traj
+++ b/namd/tests/library/028_periodic_custom_function/AutoDiff/test.restart.colvars.traj
@@ -1,4 +1,4 @@
 # step         c                     fa_c                   E_harmonic1          
-          20    1.57339203918876e+02  2.36607960811239e-01   2.79916635596263e+00
-          30    1.59522611534976e+02  2.14773884650238e-01   2.30639107638768e+00
-          40    1.62477922120804e+02  1.85220778791957e-01   1.71533684481494e+00
+          20    1.55482452188020e+02  2.55175478119796e-01   3.25572623168333e+00
+          30    1.55887189204085e+02  2.51128107959153e-01   3.15326633035719e+00
+          40    1.56783459991531e+02  2.42165400084687e-01   2.93220404990882e+00
diff --git a/namd/tests/library/028_periodic_custom_function/namd-version.txt b/namd/tests/library/028_periodic_custom_function/namd-version.txt
index fb5cc08df..1b9427efe 100644
--- a/namd/tests/library/028_periodic_custom_function/namd-version.txt
+++ b/namd/tests/library/028_periodic_custom_function/namd-version.txt
@@ -1,3 +1,3 @@
-Info: NAMD 3.0alpha8 for Linux-x86_64-multicore
-colvars: Initializing the collective variables module, version "2021-03-09".
-colvars: Using NAMD interface, version "2021-03-02".
+Info: NAMD 3.1alpha2 for Linux-x86_64-multicore
+colvars: Initializing the collective variables module, version 2024-10-05.
+colvars: Using NAMD interface, version "2024-10-05".
diff --git a/namd/tests/library/035_opes_metad/AutoDiff/test.colvars.opes_metad1.kernels.dat b/namd/tests/library/035_opes_metad/AutoDiff/test.colvars.opes_metad1.kernels.dat
new file mode 100644
index 000000000..c70a16394
--- /dev/null
+++ b/namd/tests/library/035_opes_metad/AutoDiff/test.colvars.opes_metad1.kernels.dat
@@ -0,0 +1,23 @@
+#! FIELDS time phi1 phi2 phi3 sigma_phi1 sigma_phi2 sigma_phi3 height logweight
+#! SET action OPES_METAD_kernels
+#! SET biasfactor 16.7741
+#! SET epsilon 1.79174e-08
+#! SET kernel_cutoff 5.97285
+#! SET compression_threshold 1
+#! SET min_phi1 -180
+#! SET max_phi1 180
+#! SET min_phi2 -180
+#! SET max_phi2 180
+#! SET min_phi3 -180
+#! SET max_phi3 180
+                   0.025       -76.58744626107149       -23.30671500550377       -68.75805751170617        1.847167072980928        2.910039991375128       0.9771469097126081     5.70999082379568e-08       -16.77409636684814
+                  0.0275       -73.58706742015279        -23.3531153528643       -66.42356880093746        1.764240859560119        2.787216051915923       0.9399172313237583      0.02470202673173326       -3.924404434217543
+                    0.03       -69.59070460317881       -22.44924778322912       -60.26569517477736        1.739413480388137        2.686825817931453       0.9970939146199473    6.436088375472806e-08       -16.77409636684814
+                  0.0325       -65.11466737415695       -21.29953138547756       -51.06632690129607        1.785902788127246        2.589014987741302        1.313183300616439    4.939496451570351e-08       -16.77409636684814
+                   0.035       -61.45801111126041       -20.98276108949115       -43.16295013568857        1.893411539821472        2.498429152762913        1.799693558761046    3.522814604683862e-08       -16.77409636684814
+                  0.0375       -58.83719596728071       -21.76267840321682       -36.38030131703695        2.021929875597353        2.417417372925951         2.31690211955931    2.942434822807235e-08       -16.66879487273983
+                    0.04       -56.63448149946853       -23.46439000016037       -31.07074029686189        2.148846033438607        2.348629562069527        2.800690735079554    2.421394075084587e-07       -14.33945791914012
+                  0.0425       -54.80476342561752       -25.86849644215611       -28.18152708331698        2.264113625046132        2.296903890046116        3.194586236964693    1.103647706359109e-05       -10.35843641713146
+                   0.045       -53.53917548478332       -28.60919179081335       -27.70140337495002        2.359202184203804        2.264788467237431        3.468749877318825    0.0006754040685573122       -6.134935042815174
+                  0.0475       -52.78854948808091       -31.24194464959151       -29.94974580933897        2.367908061821009        2.198091339422315        3.524788826117244      0.03340041153317008       -2.244104975718902
+                    0.05       -52.32131296637811       -33.61819017614462       -34.34752580178637        2.226328380740684        2.034750254659611        3.284504624382095       0.4410938670149108        0.127110367561638
diff --git a/namd/tests/library/035_opes_metad/AutoDiff/test.colvars.out b/namd/tests/library/035_opes_metad/AutoDiff/test.colvars.out
new file mode 100644
index 000000000..096af7996
--- /dev/null
+++ b/namd/tests/library/035_opes_metad/AutoDiff/test.colvars.out
@@ -0,0 +1,409 @@
+colvars: ----------------------------------------------------------------------
+colvars: Please cite Fiorin et al, Mol Phys 2013:
+colvars:   https://doi.org/10.1080/00268976.2013.813594
+colvars: as well as all other papers listed below for individual features used.
+colvars: This version was built with the C++11 standard or higher.
+colvars: Summary of compile-time features available in this build:
+colvars:   - SMP parallelism: enabled (num. threads = 4)
+colvars:   - Lepton custom functions: available
+colvars:   - Tcl interpreter: available
+colvars: Redefining the Tcl "cv" command to the new script interface.
+colvars: ----------------------------------------------------------------------
+colvars: Reading new configuration from file "opes.in":
+colvars: # units = "" [default]
+colvars: # smp = on [default]
+colvars: # colvarsTrajFrequency = 1
+colvars: # colvarsRestartFrequency = 10
+colvars: # scriptedColvarForces = off [default]
+colvars: # scriptingAfterBiases = off [default]
+colvars: # sourceTclFile = "" [default]
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new collective variable.
+colvars:   # name = "phi1"
+colvars:   Initializing a new "dihedral" component.
+colvars:     # name = "" [default]
+colvars:     # componentCoeff = 1 [default]
+colvars:     # componentExp = 1 [default]
+colvars:     # period = 360 [default]
+colvars:     # wrapAround = 0 [default]
+colvars:     # forceNoPBC = off [default]
+colvars:     # scalable = on [default]
+colvars:       Initializing atom group "group1".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "" [default]
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group1".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group1" defined with 1 atoms requested: total mass = 12.01, total charge = 0.5972.
+colvars:       Initializing atom group "group2".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "" [default]
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group2".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group2" defined with 1 atoms requested: total mass = 14.01, total charge = -0.4157.
+colvars:       Initializing atom group "group3".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "" [default]
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group3".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group3" defined with 1 atoms requested: total mass = 12.01, total charge = 0.0337.
+colvars:       Initializing atom group "group4".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "" [default]
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group4".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group4" defined with 1 atoms requested: total mass = 12.01, total charge = 0.5973.
+colvars:     # oneSiteSystemForce = off [default]
+colvars:     # oneSiteTotalForce = off [default]
+colvars:   All components initialized.
+colvars:   # timeStepFactor = 1 [default]
+colvars:   # width = 1 [default]
+colvars:   # lowerBoundary = -180 [default]
+colvars:   # upperBoundary = 180 [default]
+colvars:   # hardLowerBoundary = on [default]
+colvars:   # hardUpperBoundary = on [default]
+colvars:   # expandBoundaries = off [default]
+colvars:   # extendedLagrangian = off [default]
+colvars:   # outputValue = on [default]
+colvars:   # outputVelocity = off [default]
+colvars:   # outputTotalForce = off [default]
+colvars:   # outputAppliedForce = off [default]
+colvars:   # subtractAppliedForce = off [default]
+colvars:   # runAve = off [default]
+colvars:   # corrFunc = off [default]
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new collective variable.
+colvars:   # name = "phi2"
+colvars:   Initializing a new "dihedral" component.
+colvars:     # name = "" [default]
+colvars:     # componentCoeff = 1 [default]
+colvars:     # componentExp = 1 [default]
+colvars:     # period = 360 [default]
+colvars:     # wrapAround = 0 [default]
+colvars:     # forceNoPBC = off [default]
+colvars:     # scalable = on [default]
+colvars:       Initializing atom group "group1".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "" [default]
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group1".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group1" defined with 1 atoms requested: total mass = 12.01, total charge = 0.5973.
+colvars:       Initializing atom group "group2".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "" [default]
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group2".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group2" defined with 1 atoms requested: total mass = 14.01, total charge = -0.4157.
+colvars:       Initializing atom group "group3".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "" [default]
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group3".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group3" defined with 1 atoms requested: total mass = 12.01, total charge = 0.0337.
+colvars:       Initializing atom group "group4".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "" [default]
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group4".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group4" defined with 1 atoms requested: total mass = 12.01, total charge = 0.5973.
+colvars:     # oneSiteSystemForce = off [default]
+colvars:     # oneSiteTotalForce = off [default]
+colvars:   All components initialized.
+colvars:   # timeStepFactor = 1 [default]
+colvars:   # width = 5
+colvars:   # lowerBoundary = -180
+colvars:   # upperBoundary = 180
+colvars:   # hardLowerBoundary = off [default]
+colvars:   # hardUpperBoundary = off [default]
+colvars:   # expandBoundaries = off [default]
+colvars:   # extendedLagrangian = off [default]
+colvars:   # outputValue = on [default]
+colvars:   # outputVelocity = off [default]
+colvars:   # outputTotalForce = off [default]
+colvars:   # outputAppliedForce = off [default]
+colvars:   # subtractAppliedForce = off [default]
+colvars:   # runAve = off [default]
+colvars:   # corrFunc = off [default]
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new collective variable.
+colvars:   # name = "phi3"
+colvars:   Initializing a new "dihedral" component.
+colvars:     # name = "003"
+colvars:     # componentCoeff = 1 [default]
+colvars:     # componentExp = 1 [default]
+colvars:     # period = 360 [default]
+colvars:     # wrapAround = 0 [default]
+colvars:     # forceNoPBC = off [default]
+colvars:     # scalable = on [default]
+colvars:       Initializing atom group "group1".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "" [default]
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group1".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group1" defined with 1 atoms requested: total mass = 12.01, total charge = 0.5973.
+colvars:       Initializing atom group "group2".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "" [default]
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group2".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group2" defined with 1 atoms requested: total mass = 14.01, total charge = -0.4157.
+colvars:       Initializing atom group "group3".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "" [default]
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group3".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group3" defined with 1 atoms requested: total mass = 12.01, total charge = 0.0337.
+colvars:       Initializing atom group "group4".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "" [default]
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group4".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group4" defined with 1 atoms requested: total mass = 12.01, total charge = 0.5973.
+colvars:     # oneSiteSystemForce = off [default]
+colvars:     # oneSiteTotalForce = off [default]
+colvars:   All components initialized.
+colvars:   # timeStepFactor = 1 [default]
+colvars:   # width = 5
+colvars:   # lowerBoundary = -180
+colvars:   # upperBoundary = 180
+colvars:   # hardLowerBoundary = off [default]
+colvars:   # hardUpperBoundary = off [default]
+colvars:   # expandBoundaries = off [default]
+colvars:   # extendedLagrangian = off [default]
+colvars:   # outputValue = on [default]
+colvars:   # outputVelocity = off [default]
+colvars:   # outputTotalForce = off [default]
+colvars:   # outputAppliedForce = off [default]
+colvars:   # subtractAppliedForce = off [default]
+colvars:   # runAve = off [default]
+colvars:   # corrFunc = off [default]
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables initialized, 3 in total.
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new "opes_metad" instance.
+colvars:   # name = "opes_metad1" [default]
+colvars:   # colvars = { phi1, phi2, phi3 }
+colvars:   # stepZeroData = off [default]
+colvars:   # outputEnergy = on
+colvars:   # outputFreq = 10 [default]
+colvars:   # timeStepFactor = 1 [default]
+colvars:   # applyBias = on [default]
+colvars:   # newHillFrequency = 5
+colvars:   # barrier = 10
+colvars:   # explore = off [default]
+colvars:   # biasfactor = "" [default]
+colvars:   # adaptiveSigma = on
+colvars:   # gaussianSigma = { 0, 0, 0 } [default]
+colvars:   # adaptiveSigmaStride = 0 [default]
+colvars:   # gaussianSigmaMin =  [default]
+colvars:   # epsilon = 1.79174e-08 [default]
+colvars:   # kernelCutoff = 5.97285 [default]
+colvars:   # compressionThreshold = 1 [default]
+colvars:   # neighborList = on
+colvars:   # neighborListNewHillReset = off [default]
+colvars:   # neighborListParameters =  [default]
+colvars:   # noZed = off [default]
+colvars:   # fixedGaussianSigma = off [default]
+colvars:   # recursiveMerge = on [default]
+colvars:   # calcWork = off [default]
+colvars:   # multipleReplicas = off [default]
+colvars:   # serial = off [default]
+colvars:   # pmf = on
+colvars:   # pmfColvars = { phi2, phi3 }
+colvars:   # pmfHistoryFrequency = 0 [default]
+colvars:   # printTrajectoryFrequency = 1
+colvars:   opes_metad1: temperature = 300
+colvars:   opes_metad1: beta = 1.67741
+colvars:   opes_metad1: depositing new kernels with newHillFrequency = 5
+colvars:   opes_metad1: expected barrier is 10
+colvars:   opes_metad1: using target distribution with biasfactor (gamma) = 16.7741
+colvars:   opes_metad1: the equivalent bias temperature = 4732.23
+colvars:   opes_metad1: adaptive sigma will be used, with adaptiveSigmaStride = 50
+colvars:   opes_metad1:   thus the first x kernel depositions will be skipped, x = adaptiveSigmaStride/newHillFrequency = 10
+colvars:   opes_metad1: kernels are truncated with kernelCutoff = 5.97285
+colvars:   opes_metad1: the value at cutoff is = 1.79174e-08
+colvars:   opes_metad1: regularization epsilon = 1.79174e-08
+colvars:   opes_metad1: kernels will be compressed when closer than compression_threshold = 1
+colvars:   opes_metad1 neighborList: using neighbor list for kernels, with parameters: 3 0.5
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables biases initialized, 1 in total.
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module (re)initialized.
+colvars: ----------------------------------------------------------------------
+colvars: Updating NAMD interface:
+colvars: updating atomic data (0 atoms).
+colvars: updating group data (10 scalable groups, 10 atoms in total).
+colvars: updating grid object data (0 grid objects in total).
+colvars: 
+colvars: SUMMARY OF COLVARS FEATURES USED SO FAR AND THEIR CITATIONS:
+colvars: 
+colvars: - Colvars module:
+colvars: - Colvars-NAMD interface:
+colvars: - Optimal rotation via flexible fitting:
+colvars: - dihedral colvar component:
+colvars:   Fiorin2013 https://doi.org/10.1080/00268976.2013.813594
+colvars: 
+colvars: - OPES:
+colvars:   Invernizzi2020 https://pubs.acs.org/doi/10.1021/acs.jpclett.0c00497
+colvars: 
+colvars: - OPES explore or adaptive kernels:
+colvars:   Invernizzi2022 https://doi.org/10.1021/acs.jctc.2c00152
+colvars: 
+colvars: - NAMD engine:
+colvars: - Scalable center-of-mass computation (NAMD):
+colvars:   Phillips2020 https://doi.org/10.1063/5.0014475
+colvars: 
+colvars: updating target temperature (T = 300 K).
+colvars: Current simulation parameters: initial step = 0, integration timestep = 0.5
+colvars: Updating atomic parameters (masses, charges, etc).
+colvars: Re-initialized atom group for variable "phi1":0/0. 1 atoms: total mass = 12.01, total charge = 0.5972.
+colvars: Re-initialized atom group for variable "phi1":0/1. 1 atoms: total mass = 14.01, total charge = -0.4157.
+colvars: Re-initialized atom group for variable "phi1":0/2. 1 atoms: total mass = 12.01, total charge = 0.0337.
+colvars: Re-initialized atom group for variable "phi1":0/3. 1 atoms: total mass = 12.01, total charge = 0.5973.
+colvars: Re-initialized atom group for variable "phi2":0/0. 1 atoms: total mass = 12.01, total charge = 0.5973.
+colvars: Re-initialized atom group for variable "phi2":0/1. 1 atoms: total mass = 14.01, total charge = -0.4157.
+colvars: Re-initialized atom group for variable "phi2":0/2. 1 atoms: total mass = 12.01, total charge = 0.0337.
+colvars: Re-initialized atom group for variable "phi2":0/3. 1 atoms: total mass = 12.01, total charge = 0.5973.
+colvars: Re-initialized atom group for variable "phi3":0/0. 1 atoms: total mass = 12.01, total charge = 0.5973.
+colvars: Re-initialized atom group for variable "phi3":0/1. 1 atoms: total mass = 14.01, total charge = -0.4157.
+colvars: Re-initialized atom group for variable "phi3":0/2. 1 atoms: total mass = 12.01, total charge = 0.0337.
+colvars: Re-initialized atom group for variable "phi3":0/3. 1 atoms: total mass = 12.01, total charge = 0.5973.
+colvars: The restart output state file will be "test.restart.colvars.state".
+colvars: The final output state file will be "test.colvars.state".
+colvars: Updating NAMD interface:
+colvars: updating atomic data (0 atoms).
+colvars: updating group data (10 scalable groups, 10 atoms in total).
+colvars: updating grid object data (0 grid objects in total).
+colvars: updating target temperature (T = 300 K).
+colvars: Current simulation parameters: initial step = 0, integration timestep = 0.5
+colvars: Updating atomic parameters (masses, charges, etc).
+colvars: Re-initialized atom group for variable "phi1":0/0. 1 atoms: total mass = 12.01, total charge = 0.5972.
+colvars: Re-initialized atom group for variable "phi1":0/1. 1 atoms: total mass = 14.01, total charge = -0.4157.
+colvars: Re-initialized atom group for variable "phi1":0/2. 1 atoms: total mass = 12.01, total charge = 0.0337.
+colvars: Re-initialized atom group for variable "phi1":0/3. 1 atoms: total mass = 12.01, total charge = 0.5973.
+colvars: Re-initialized atom group for variable "phi2":0/0. 1 atoms: total mass = 12.01, total charge = 0.5973.
+colvars: Re-initialized atom group for variable "phi2":0/1. 1 atoms: total mass = 14.01, total charge = -0.4157.
+colvars: Re-initialized atom group for variable "phi2":0/2. 1 atoms: total mass = 12.01, total charge = 0.0337.
+colvars: Re-initialized atom group for variable "phi2":0/3. 1 atoms: total mass = 12.01, total charge = 0.5973.
+colvars: Re-initialized atom group for variable "phi3":0/0. 1 atoms: total mass = 12.01, total charge = 0.5973.
+colvars: Re-initialized atom group for variable "phi3":0/1. 1 atoms: total mass = 14.01, total charge = -0.4157.
+colvars: Re-initialized atom group for variable "phi3":0/2. 1 atoms: total mass = 12.01, total charge = 0.0337.
+colvars: Re-initialized atom group for variable "phi3":0/3. 1 atoms: total mass = 12.01, total charge = 0.5973.
+colvars: The restart output state file will be "test.restart.colvars.state".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
+colvars: Saving collective variables state to "test.restart.colvars.state".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
+colvars: Saving collective variables state to "test.restart.colvars.state".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
+colvars: Saving collective variables state to "test.restart.colvars.state".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
+colvars: Saving collective variables state to "test.restart.colvars.state".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
+colvars: Saving collective variables state to "test.restart.colvars.state".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
+colvars: Saving collective variables state to "test.restart.colvars.state".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
+colvars: Saving collective variables state to "test.restart.colvars.state".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
+colvars: Saving collective variables state to "test.restart.colvars.state".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
+colvars: Saving collective variables state to "test.restart.colvars.state".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
+colvars: Saving collective variables state to "test.restart.colvars.state".
+colvars: Saving collective variables state to "test.colvars.state".
diff --git a/namd/tests/library/035_opes_metad/AutoDiff/test.colvars.state.stripped b/namd/tests/library/035_opes_metad/AutoDiff/test.colvars.state.stripped
new file mode 100644
index 000000000..b162db8b1
--- /dev/null
+++ b/namd/tests/library/035_opes_metad/AutoDiff/test.colvars.state.stripped
@@ -0,0 +1,710 @@
+configuration {
+  step          100
+  dt 5.000000e-01
+}
+
+colvar {
+  name phi1
+  x      -52.321312966378
+}
+
+colvar {
+  name phi2
+  x      -33.618190176145
+}
+
+colvar {
+  name phi3
+  x      -34.347525801786
+}
+
+opes_metad {
+  configuration {
+    step 100
+    name opes_metad1
+  }
+
+opes_metad_opes_metad1
+biasfactor  1.67740963668481e+01
+epsilon  1.79174374254233e-08
+kernel_cutoff  5.97285383053003e+00
+compression_threshold  1.00000000000000e+00
+zed  5.72914812084710e-02
+sum_weights  1.27974787865857e-01
+sum_weights2  1.16356557672557e-02
+counter                    12
+adaptive_counter                   100
+sigma0_phi1  1.90699905937978e+00
+av_cv_phi1 -6.57389049831063e+01
+av_M2_phi1  1.11385852475367e+04
+sigma0_phi2  3.00429972333489e+00
+av_cv_phi2 -2.27826728473187e+01
+av_M2_phi2  9.30408802934694e+03
+sigma0_phi3  1.00879788566751e+00
+av_cv_phi3 -4.99769251616129e+01
+av_M2_phi3  2.42432780815122e+04
+num_hills                    10
+hills {
+{ 0 -7.65874462610715e+01 -2.33067150055038e+01 -6.87580575117062e+01 1.84716707298093e+00 2.91003999137513e+00 9.77146909712608e-01 5.70999082379568e-08 }
+{ 1 -7.35870674201528e+01 -2.33531153528643e+01 -6.64235688009375e+01 1.76424085956012e+00 2.78721605191592e+00 9.39917231323758e-01 2.47020267317333e-02 }
+{ 2 -6.95907046031788e+01 -2.24492477832291e+01 -6.02656951747774e+01 1.73941348038814e+00 2.68682581793145e+00 9.97093914619947e-01 6.43608837547281e-08 }
+{ 3 -6.51146673741570e+01 -2.12995313854776e+01 -5.10663269012961e+01 1.78590278812725e+00 2.58901498774130e+00 1.31318330061644e+00 4.93949645157035e-08 }
+{ 4 -6.14580111112604e+01 -2.09827610894912e+01 -4.31629501356886e+01 1.89341153982147e+00 2.49842915276291e+00 1.79969355876105e+00 3.52281460468386e-08 }
+{ 5 -5.88371959672807e+01 -2.17626784032168e+01 -3.63803013170369e+01 2.02192987559735e+00 2.41741737292595e+00 2.31690211955931e+00 2.94243482280724e-08 }
+{ 6 -5.66344814994685e+01 -2.34643900001604e+01 -3.10707402968619e+01 2.14884603343861e+00 2.34862956206953e+00 2.80069073507955e+00 2.42139407508459e-07 }
+{ 7 -5.48047634256175e+01 -2.58684964421561e+01 -2.81815270833170e+01 2.26411362504613e+00 2.29690389004612e+00 3.19458623696469e+00 1.10364770635911e-05 }
+{ 8 -5.35391754847833e+01 -2.86091917908133e+01 -2.77014033749500e+01 2.35920218420380e+00 2.26478846723743e+00 3.46874987731883e+00 6.75404068557312e-04 }
+{ 9 -5.27885494880809e+01 -3.12419446495915e+01 -2.99497458093390e+01 2.36790806182101e+00 2.19809133942232e+00 3.52478882611724e+00 3.34004115331701e-02 }
+}
+
+probability_grid
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+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+}
+
diff --git a/namd/tests/library/035_opes_metad/AutoDiff/test.colvars.traj b/namd/tests/library/035_opes_metad/AutoDiff/test.colvars.traj
new file mode 100644
index 000000000..f8e0b66c3
--- /dev/null
+++ b/namd/tests/library/035_opes_metad/AutoDiff/test.colvars.traj
@@ -0,0 +1,102 @@
+# step         phi1                   phi2                   phi3                   E_opes_metad1        
+           0   -7.20797690514033e+01  -1.44328808418611e+01  -7.03385679144507e+01  -1.00000000000000e+01
+           1   -7.24777026956414e+01  -1.45245130063540e+01  -7.00013521215403e+01  -1.00000000000000e+01
+           2   -7.29037277301138e+01  -1.45962486672961e+01  -6.96849870101740e+01  -1.00000000000000e+01
+           3   -7.33503161730452e+01  -1.46729613492861e+01  -6.93814673427345e+01  -1.00000000000000e+01
+           4   -7.38270661609499e+01  -1.47759513732782e+01  -6.90669822416805e+01  -1.00000000000000e+01
+           5   -7.43510555640799e+01  -1.48345202555818e+01  -6.88083113854639e+01  -1.00000000000000e+01
+           6   -7.48580418704568e+01  -1.49110163917849e+01  -6.85787908407958e+01  -1.00000000000000e+01
+           7   -7.53259337650937e+01  -1.50305156527663e+01  -6.83678136976134e+01  -1.00000000000000e+01
+           8   -7.57525674919560e+01  -1.50820105164339e+01  -6.81760068719138e+01  -1.00000000000000e+01
+           9   -7.61311204856466e+01  -1.51436084687835e+01  -6.80796047665263e+01  -1.00000000000000e+01
+          10   -7.65168220540646e+01  -1.51640363114048e+01  -6.80626240685169e+01  -1.00000000000000e+01
+          11   -7.69116480761084e+01  -1.52355691848587e+01  -6.80907443269775e+01  -1.00000000000000e+01
+          12   -7.72679971820335e+01  -1.53223124432386e+01  -6.81280771365881e+01  -1.00000000000000e+01
+          13   -7.75595717142344e+01  -1.53807070089454e+01  -6.82399038728251e+01  -1.00000000000000e+01
+          14   -7.77988254196199e+01  -1.54197284548445e+01  -6.83576248095626e+01  -1.00000000000000e+01
+          15   -7.79999572551532e+01  -1.55090628267182e+01  -6.85174778414682e+01  -1.00000000000000e+01
+          16   -7.81856133702231e+01  -1.55598141796784e+01  -6.87245654808058e+01  -1.00000000000000e+01
+          17   -7.83008100262595e+01  -1.55521792256696e+01  -6.89017516227173e+01  -1.00000000000000e+01
+          18   -7.84098839367057e+01  -1.55342854673080e+01  -6.91149486753400e+01  -1.00000000000000e+01
+          19   -7.85520596656334e+01  -1.54511698141917e+01  -6.93594969242561e+01  -1.00000000000000e+01
+          20   -7.86776771710270e+01  -1.53928188879991e+01  -6.95684502539838e+01  -1.00000000000000e+01
+          21   -7.88104926570451e+01  -1.53630837263300e+01  -6.98154065157992e+01  -1.00000000000000e+01
+          22   -7.89107047983311e+01  -1.53311795715620e+01  -7.00151364439805e+01  -1.00000000000000e+01
+          23   -7.90254545586695e+01  -1.53233717948313e+01  -7.01942903919750e+01  -1.00000000000000e+01
+          24   -7.91200791262565e+01  -1.53141456083897e+01  -7.03025690905669e+01  -1.00000000000000e+01
+          25   -7.91874223265712e+01  -1.53520952108083e+01  -7.03898916281724e+01  -1.00000000000000e+01
+          26   -7.92652498348441e+01  -1.55071948958390e+01  -7.04567469096171e+01  -1.00000000000000e+01
+          27   -7.93139984100223e+01  -1.56726603323454e+01  -7.04930203116527e+01  -1.00000000000000e+01
+          28   -7.93481863161273e+01  -1.58870538055256e+01  -7.05637941554776e+01  -1.00000000000000e+01
+          29   -7.93923702254422e+01  -1.61713157397625e+01  -7.06524567007606e+01  -1.00000000000000e+01
+          30   -7.94450678190186e+01  -1.65000251241118e+01  -7.07579096187054e+01  -1.00000000000000e+01
+          31   -7.94664424282305e+01  -1.68694775486359e+01  -7.08506399511671e+01  -1.00000000000000e+01
+          32   -7.94526944444995e+01  -1.72982485249678e+01  -7.09257737240185e+01  -1.00000000000000e+01
+          33   -7.94363407990678e+01  -1.77754822363605e+01  -7.09800466579070e+01  -1.00000000000000e+01
+          34   -7.94754442698045e+01  -1.82739873668115e+01  -7.10481868437665e+01  -1.00000000000000e+01
+          35   -7.94995203771346e+01  -1.87829076116715e+01  -7.10838165969174e+01  -1.00000000000000e+01
+          36   -7.95214718738265e+01  -1.92978064602553e+01  -7.11048543016306e+01  -1.00000000000000e+01
+          37   -7.95245323253040e+01  -1.97901839437277e+01  -7.10854335572825e+01  -1.00000000000000e+01
+          38   -7.94902948264732e+01  -2.02608967074453e+01  -7.10194642331428e+01  -1.00000000000000e+01
+          39   -7.94121664798262e+01  -2.06699640897969e+01  -7.09547352334753e+01  -1.00000000000000e+01
+          40   -7.93237689344523e+01  -2.10728694236699e+01  -7.08660171353038e+01  -1.00000000000000e+01
+          41   -7.92164333104395e+01  -2.14486852453224e+01  -7.07659110536562e+01  -1.00000000000000e+01
+          42   -7.90849391200220e+01  -2.17707373634575e+01  -7.06377599698356e+01  -1.00000000000000e+01
+          43   -7.89146032170370e+01  -2.20735611005952e+01  -7.04804732367151e+01  -1.00000000000000e+01
+          44   -7.87154519465600e+01  -2.23286417039331e+01  -7.03378130341544e+01  -1.00000000000000e+01
+          45   -7.84492625817768e+01  -2.25732398971857e+01  -7.01158367517950e+01  -1.00000000000000e+01
+          46   -7.81507195705513e+01  -2.28205324407114e+01  -6.98840944425412e+01  -1.00000000000000e+01
+          47   -7.78098161881203e+01  -2.30218075098922e+01  -6.96766511120447e+01  -1.00000000000000e+01
+          48   -7.74435399952501e+01  -2.31570384034957e+01  -6.93922741938232e+01  -1.00000000000000e+01
+          49   -7.70409852009710e+01  -2.32489390836230e+01  -6.90765985670451e+01  -1.00000000000000e+01
+          50   -7.65874462610715e+01  -2.33067150055038e+01  -6.87580575117062e+01  -1.00000000000000e+01
+          51   -7.60529193923387e+01  -2.33110639737996e+01  -6.84309488660370e+01  -5.48856693520141e-02
+          52   -7.55019625407664e+01  -2.33347961491316e+01  -6.80710067926629e+01  -2.35402947613373e-01
+          53   -7.48984009836922e+01  -2.33288168649905e+01  -6.76465116388084e+01  -5.97108367287387e-01
+          54   -7.42499383289714e+01  -2.33632477734975e+01  -6.71096673168237e+01  -1.24667997759190e+00
+          55   -7.35870674201528e+01  -2.33531153528643e+01  -6.64235688009375e+01  -2.33956235161116e+00
+          56   -7.28506267780240e+01  -2.32480010219679e+01  -6.55619305502641e+01   9.77775292477777e-02
+          57   -7.20793594614411e+01  -2.31309428417709e+01  -6.46093982371648e+01  -8.68188194253344e-01
+          58   -7.12938296072264e+01  -2.29431831744696e+01  -6.34602016028825e+01  -2.88339172974101e+00
+          59   -7.04621813312766e+01  -2.27255588826598e+01  -6.20599986871594e+01  -6.55365231648282e+00
+          60   -6.95907046031788e+01  -2.24492477832291e+01  -6.02656951747774e+01  -1.00000000000000e+01
+          61   -6.87008101577229e+01  -2.21797597898953e+01  -5.84761859034489e+01  -7.57013345804500e+00
+          62   -6.78144259929660e+01  -2.19344649657715e+01  -5.65873850098012e+01  -9.86207329401147e+00
+          63   -6.68951586841353e+01  -2.16581861525108e+01  -5.46608501412718e+01  -9.99999473936711e+00
+          64   -6.59741060446468e+01  -2.14569294110017e+01  -5.28057287150761e+01  -1.00000000000000e+01
+          65   -6.51146673741570e+01  -2.12995313854776e+01  -5.10663269012961e+01  -1.00000000000000e+01
+          66   -6.43028698202824e+01  -2.11915779073764e+01  -4.94676272992494e+01  -7.05646168621864e+00
+          67   -6.35267446926805e+01  -2.11077379740019e+01  -4.78985752676172e+01  -8.40617717395782e+00
+          68   -6.27773227219056e+01  -2.10688330418900e+01  -4.62367917198973e+01  -9.89039310579101e+00
+          69   -6.20854190275852e+01  -2.10125603113639e+01  -4.46653426230417e+01  -9.99960005222230e+00
+          70   -6.14580111112604e+01  -2.09827610894912e+01  -4.31629501356886e+01  -1.00000000000000e+01
+          71   -6.08677149493324e+01  -2.10301165860684e+01  -4.17627034957916e+01  -6.84495917291557e+00
+          72   -6.03093293393636e+01  -2.11467489007731e+01  -4.04045113540029e+01  -7.40731266694828e+00
+          73   -5.98185756046505e+01  -2.12962117798244e+01  -3.90827346669656e+01  -8.27867983032467e+00
+          74   -5.93218305481669e+01  -2.15108515737028e+01  -3.77504609546609e+01  -9.34558806258589e+00
+          75   -5.88371959672807e+01  -2.17626784032168e+01  -3.63803013170369e+01  -9.93722374558642e+00
+          76   -5.83407990516994e+01  -2.19976019612443e+01  -3.51166172325137e+01  -6.74987476644302e+00
+          77   -5.78598393332734e+01  -2.22941305860061e+01  -3.40027501676153e+01  -7.02011418748103e+00
+          78   -5.74428607715361e+01  -2.26377142217237e+01  -3.29648988392836e+01  -7.42213685484089e+00
+          79   -5.70552145847680e+01  -2.30323952382297e+01  -3.19850107943916e+01  -7.93814022885894e+00
+          80   -5.66344814994685e+01  -2.34643900001604e+01  -3.10707402968619e+01  -8.54857251653819e+00
+          81   -5.62372531928770e+01  -2.39285244377911e+01  -3.02552363687613e+01  -5.42411415528822e+00
+          82   -5.58425106808166e+01  -2.43813617235905e+01  -2.95816532404671e+01  -5.54025795665657e+00
+          83   -5.54827390681626e+01  -2.49192258979634e+01  -2.90618178405147e+01  -5.71258401631994e+00
+          84   -5.51345444620612e+01  -2.54044767546531e+01  -2.85902653645835e+01  -5.92792765202178e+00
+          85   -5.48047634256175e+01  -2.58684964421561e+01  -2.81815270833170e+01  -6.17525748665877e+00
+          86   -5.45182173150018e+01  -2.63695042992368e+01  -2.78675146949256e+01  -3.18348280234822e+00
+          87   -5.42275090210384e+01  -2.69115752338772e+01  -2.76748262541271e+01  -3.24668351835042e+00
+          88   -5.39710040895278e+01  -2.74452284687885e+01  -2.75863244689417e+01  -3.34381460062214e+00
+          89   -5.37266995724056e+01  -2.80486903039453e+01  -2.75956149123488e+01  -3.48976466377097e+00
+          90   -5.35391754847833e+01  -2.86091917908133e+01  -2.77014033749500e+01  -3.65738631080008e+00
+          91   -5.33514876504356e+01  -2.92257204246433e+01  -2.79271309493215e+01  -8.34853969833050e-01
+          92   -5.31699269895630e+01  -2.97828650007883e+01  -2.82704378883429e+01  -9.01533528574587e-01
+          93   -5.30332766252913e+01  -3.02958993378314e+01  -2.87700932030576e+01  -1.00728737065966e+00
+          94   -5.28993005608433e+01  -3.07945408180389e+01  -2.93280764120192e+01  -1.15591909388378e+00
+          95   -5.27885494880809e+01  -3.12419446495915e+01  -2.99497458093390e+01  -1.33783956324115e+00
+          96   -5.27005037250915e+01  -3.17051585845200e+01  -3.06640036690827e+01   8.28766417713798e-01
+          97   -5.25897798919332e+01  -3.21827908134286e+01  -3.14747904470013e+01   7.46292373219935e-01
+          98   -5.24844243811629e+01  -3.26494591434283e+01  -3.23741332723009e+01   5.99238747472052e-01
+          99   -5.24208273396801e+01  -3.31166101150674e+01  -3.33166110830648e+01   3.84549619467168e-01
+         100   -5.23213129663781e+01  -3.36181901761446e+01  -3.43475258017864e+01   7.57777735275537e-02
diff --git a/namd/tests/library/035_opes_metad/AutoDiff/test.restart.colvars.opes_metad1.kernels.dat b/namd/tests/library/035_opes_metad/AutoDiff/test.restart.colvars.opes_metad1.kernels.dat
new file mode 100644
index 000000000..b759e4cfc
--- /dev/null
+++ b/namd/tests/library/035_opes_metad/AutoDiff/test.restart.colvars.opes_metad1.kernels.dat
@@ -0,0 +1,32 @@
+#! FIELDS time phi1 phi2 phi3 sigma_phi1 sigma_phi2 sigma_phi3 height logweight
+#! SET action OPES_METAD_kernels
+#! SET biasfactor 16.7741
+#! SET epsilon 1.79174e-08
+#! SET kernel_cutoff 5.97285
+#! SET compression_threshold 1
+#! SET min_phi1 -180
+#! SET max_phi1 180
+#! SET min_phi2 -180
+#! SET max_phi2 180
+#! SET min_phi3 -180
+#! SET max_phi3 180
+                  0.0525       -54.72965644970171       -34.20272397313459       -33.59545644702194        2.233662331609058        2.041990187387395        3.279016949681741       0.3024632081856946      -0.2450192606714852
+                   0.055        -57.9025823646781       -34.82708924215416       -34.82279044883857        2.175176952900447        2.016571843138437        3.211065691519845        0.996129138985556       0.8868987353910489
+                  0.0575       -61.59947355322966       -34.53270586604285       -37.91604414921093        2.047938049542444         1.93300769865245        3.043465194196451       0.4654924047725317     -0.03008687228110562
+                    0.06       -65.79003560270209       -32.67654784278569       -42.61272291786987        1.998381322238196         1.90908767096024         2.97665666921087      0.03474477247266578       -2.684297167194213
+                  0.0625       -70.74566247337285       -29.66510676730463       -48.64501411209115        1.968632967449096        1.878001437972255        2.917339026100732    0.0002829854780856677       -7.546230291074001
+                   0.065       -75.94034324034203       -26.62297037752418       -55.31015092981741        1.965262982480192        1.842085771628469        2.873293950248688    1.309422247418266e-06       -12.95827563701543
+                  0.0675       -80.98903390903682        -23.8679919029325       -61.84092856205013        1.995346788896466        1.809551373824244        2.859955213694216    4.037260563536304e-08       -16.44474632292325
+     0.07000000000000001       -84.98538313806385       -21.14619761119954       -66.78109751153274         2.05367515500607         1.78476385998887        2.876836277628561    3.236913961832903e-08         -16.644786858382
+                  0.0725         -87.133845662318       -18.46160480217975       -70.13439742042875        2.119175435346937        1.770458425784994        2.910212505074053    5.794693424367238e-08       -16.02758123643411
+                   0.075       -87.36979352094089       -15.73815686475903       -71.95747042226746         2.17074985699348        1.767646272644112        2.945367157529031    1.669335178827147e-07       -14.93504993005773
+                  0.0775       -85.59976126835956       -12.47905196862112       -72.15440908082769        2.195077974614804        1.779596187397748        2.969508296763713     2.39073691825992e-07       -14.54982831570322
+                    0.08        -82.3271981025604       -8.193253018562542       -70.42800644063503        2.190905752736858        1.812136069011909        2.973518452875764    6.438471209107683e-08       -15.84415711068085
+                  0.0825       -77.51625813713305       -3.873927739719096       -67.23070221493825         2.16589712453667        1.870243234426321        2.955173326833914    2.720445962056854e-08       -16.69175921653697
+     0.08500000000000001       -72.26792742229134       -1.510904800951246       -64.20582896296743        2.134409045856335        1.938169143602646        2.922365734400884    2.932413670483523e-08        -16.6068625553501
+     0.08750000000000001       -67.25276730555035        -1.86161216383734       -61.68303519569127        2.110821937215433        1.990975199438807        2.883639404439433    3.993288397779772e-08       -16.29564527697854
+                    0.09       -62.50690758994155       -4.618733411183525       -59.97594106196434         2.10357256480019        2.012700475226564        2.843905680647053    3.792740555027732e-08       -16.35363382334419
+                  0.0925       -58.63585460829318        -9.35889603674042       -59.58716430508153         2.11364944226459        2.004056813962973        2.805301058753933    3.105430689046864e-08       -16.56676263418327
+                   0.095       -56.27438796013465       -15.45386530575897       -60.28954677644786        2.133741087252424        1.979618994112243        2.768283878918517    2.790572449175691e-08       -16.68975993010259
+                  0.0975       -55.73716328558195       -22.23221830931798       -62.62929071708849        2.151753931572333        1.959824442854322        2.733687820682422     2.68255973530506e-08       -16.74345428833542
+                     0.1       -56.81890851669263       -29.19403487419608       -65.93374635043874        2.158129804593223        1.963420230130113        2.703968690346053    2.650118256600742e-08       -16.76176066425232
diff --git a/namd/tests/library/035_opes_metad/AutoDiff/test.restart.colvars.out b/namd/tests/library/035_opes_metad/AutoDiff/test.restart.colvars.out
new file mode 100644
index 000000000..60d317bee
--- /dev/null
+++ b/namd/tests/library/035_opes_metad/AutoDiff/test.restart.colvars.out
@@ -0,0 +1,426 @@
+colvars: ----------------------------------------------------------------------
+colvars: Please cite Fiorin et al, Mol Phys 2013:
+colvars:   https://doi.org/10.1080/00268976.2013.813594
+colvars: as well as all other papers listed below for individual features used.
+colvars: This version was built with the C++11 standard or higher.
+colvars: Summary of compile-time features available in this build:
+colvars:   - SMP parallelism: enabled (num. threads = 4)
+colvars:   - Lepton custom functions: available
+colvars:   - Tcl interpreter: available
+colvars: Redefining the Tcl "cv" command to the new script interface.
+colvars: ----------------------------------------------------------------------
+colvars: Reading new configuration from file "opes.in":
+colvars: # units = "" [default]
+colvars: # smp = on [default]
+colvars: # colvarsTrajFrequency = 1
+colvars: # colvarsRestartFrequency = 10
+colvars: # scriptedColvarForces = off [default]
+colvars: # scriptingAfterBiases = off [default]
+colvars: # sourceTclFile = "" [default]
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new collective variable.
+colvars:   # name = "phi1"
+colvars:   Initializing a new "dihedral" component.
+colvars:     # name = "" [default]
+colvars:     # componentCoeff = 1 [default]
+colvars:     # componentExp = 1 [default]
+colvars:     # period = 360 [default]
+colvars:     # wrapAround = 0 [default]
+colvars:     # forceNoPBC = off [default]
+colvars:     # scalable = on [default]
+colvars:       Initializing atom group "group1".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "" [default]
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group1".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group1" defined with 1 atoms requested: total mass = 12.01, total charge = 0.5972.
+colvars:       Initializing atom group "group2".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "" [default]
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group2".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group2" defined with 1 atoms requested: total mass = 14.01, total charge = -0.4157.
+colvars:       Initializing atom group "group3".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "" [default]
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group3".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group3" defined with 1 atoms requested: total mass = 12.01, total charge = 0.0337.
+colvars:       Initializing atom group "group4".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "" [default]
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group4".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group4" defined with 1 atoms requested: total mass = 12.01, total charge = 0.5973.
+colvars:     # oneSiteSystemForce = off [default]
+colvars:     # oneSiteTotalForce = off [default]
+colvars:   All components initialized.
+colvars:   # timeStepFactor = 1 [default]
+colvars:   # width = 1 [default]
+colvars:   # lowerBoundary = -180 [default]
+colvars:   # upperBoundary = 180 [default]
+colvars:   # hardLowerBoundary = on [default]
+colvars:   # hardUpperBoundary = on [default]
+colvars:   # expandBoundaries = off [default]
+colvars:   # extendedLagrangian = off [default]
+colvars:   # outputValue = on [default]
+colvars:   # outputVelocity = off [default]
+colvars:   # outputTotalForce = off [default]
+colvars:   # outputAppliedForce = off [default]
+colvars:   # subtractAppliedForce = off [default]
+colvars:   # runAve = off [default]
+colvars:   # corrFunc = off [default]
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new collective variable.
+colvars:   # name = "phi2"
+colvars:   Initializing a new "dihedral" component.
+colvars:     # name = "" [default]
+colvars:     # componentCoeff = 1 [default]
+colvars:     # componentExp = 1 [default]
+colvars:     # period = 360 [default]
+colvars:     # wrapAround = 0 [default]
+colvars:     # forceNoPBC = off [default]
+colvars:     # scalable = on [default]
+colvars:       Initializing atom group "group1".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "" [default]
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group1".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group1" defined with 1 atoms requested: total mass = 12.01, total charge = 0.5973.
+colvars:       Initializing atom group "group2".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "" [default]
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group2".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group2" defined with 1 atoms requested: total mass = 14.01, total charge = -0.4157.
+colvars:       Initializing atom group "group3".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "" [default]
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group3".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group3" defined with 1 atoms requested: total mass = 12.01, total charge = 0.0337.
+colvars:       Initializing atom group "group4".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "" [default]
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group4".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group4" defined with 1 atoms requested: total mass = 12.01, total charge = 0.5973.
+colvars:     # oneSiteSystemForce = off [default]
+colvars:     # oneSiteTotalForce = off [default]
+colvars:   All components initialized.
+colvars:   # timeStepFactor = 1 [default]
+colvars:   # width = 5
+colvars:   # lowerBoundary = -180
+colvars:   # upperBoundary = 180
+colvars:   # hardLowerBoundary = off [default]
+colvars:   # hardUpperBoundary = off [default]
+colvars:   # expandBoundaries = off [default]
+colvars:   # extendedLagrangian = off [default]
+colvars:   # outputValue = on [default]
+colvars:   # outputVelocity = off [default]
+colvars:   # outputTotalForce = off [default]
+colvars:   # outputAppliedForce = off [default]
+colvars:   # subtractAppliedForce = off [default]
+colvars:   # runAve = off [default]
+colvars:   # corrFunc = off [default]
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new collective variable.
+colvars:   # name = "phi3"
+colvars:   Initializing a new "dihedral" component.
+colvars:     # name = "003"
+colvars:     # componentCoeff = 1 [default]
+colvars:     # componentExp = 1 [default]
+colvars:     # period = 360 [default]
+colvars:     # wrapAround = 0 [default]
+colvars:     # forceNoPBC = off [default]
+colvars:     # scalable = on [default]
+colvars:       Initializing atom group "group1".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "" [default]
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group1".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group1" defined with 1 atoms requested: total mass = 12.01, total charge = 0.5973.
+colvars:       Initializing atom group "group2".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "" [default]
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group2".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group2" defined with 1 atoms requested: total mass = 14.01, total charge = -0.4157.
+colvars:       Initializing atom group "group3".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "" [default]
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group3".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group3" defined with 1 atoms requested: total mass = 12.01, total charge = 0.0337.
+colvars:       Initializing atom group "group4".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "" [default]
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group4".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group4" defined with 1 atoms requested: total mass = 12.01, total charge = 0.5973.
+colvars:     # oneSiteSystemForce = off [default]
+colvars:     # oneSiteTotalForce = off [default]
+colvars:   All components initialized.
+colvars:   # timeStepFactor = 1 [default]
+colvars:   # width = 5
+colvars:   # lowerBoundary = -180
+colvars:   # upperBoundary = 180
+colvars:   # hardLowerBoundary = off [default]
+colvars:   # hardUpperBoundary = off [default]
+colvars:   # expandBoundaries = off [default]
+colvars:   # extendedLagrangian = off [default]
+colvars:   # outputValue = on [default]
+colvars:   # outputVelocity = off [default]
+colvars:   # outputTotalForce = off [default]
+colvars:   # outputAppliedForce = off [default]
+colvars:   # subtractAppliedForce = off [default]
+colvars:   # runAve = off [default]
+colvars:   # corrFunc = off [default]
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables initialized, 3 in total.
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new "opes_metad" instance.
+colvars:   # name = "opes_metad1" [default]
+colvars:   # colvars = { phi1, phi2, phi3 }
+colvars:   # stepZeroData = off [default]
+colvars:   # outputEnergy = on
+colvars:   # outputFreq = 10 [default]
+colvars:   # timeStepFactor = 1 [default]
+colvars:   # applyBias = on [default]
+colvars:   # pace = 5
+colvars:   # barrier = 10
+colvars:   # biasfactor = "" [default]
+colvars:   # adaptive_sigma = on
+colvars:   # sigma = { 0, 0, 0 } [default]
+colvars:   # adaptive_sigma_stride = 0 [default]
+colvars:   # sigma_min =  [default]
+colvars:   # epsilon = 1.79174e-08 [default]
+colvars:   # kernel_cutoff = 5.97285 [default]
+colvars:   # compression_threshold = 1 [default]
+colvars:   # nlist = on
+colvars:   # nlist_pace_reset = off [default]
+colvars:   # nlist_param =  [default]
+colvars:   # no_zed = off [default]
+colvars:   # fixed_sigma = off [default]
+colvars:   # recursive_merge = on [default]
+colvars:   # calc_work = off [default]
+colvars:   # multipleReplicas = off [default]
+colvars:   # serial = off [default]
+colvars:   # pmf = on
+colvars:   # pmf_colvars = { phi2, phi3 }
+colvars:   # pmf_hist_freq = 0 [default]
+colvars:   # print_trajectory_frequency = 1
+colvars:   opes_metad1: temperature = 16.7741
+colvars:   opes_metad1: beta = 1.67741
+colvars:   opes_metad1: depositing new kernels with pace = 5
+colvars:   opes_metad1: expected barrier is 10
+colvars:   opes_metad1: using target distribution with biasfactor (gamma) = 16.7741
+colvars:   opes_metad1: adaptive sigma will be used, with adaptive_sigma_stride = 50
+colvars:   opes_metad1:   thus the first x kernel depositions will be skipped, x = adaptive_sigma_stride/pace = 10
+colvars:   opes_metad1: kernels are truncated with kernels_cutoff = 5.97285
+colvars:   opes_metad1: the value at cutoff is = 1.79174e-08
+colvars:   opes_metad1: regularization epsilon = 1.79174e-08
+colvars:   opes_metad1: kernels will be compressed when closer than compression_threshold = 1
+colvars:   opes_metad1 nlist: using neighbor list for kernels, with parameters: 3 0.5
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables biases initialized, 1 in total.
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module (re)initialized.
+colvars: ----------------------------------------------------------------------
+colvars: Updating NAMD interface:
+colvars: updating atomic data (0 atoms).
+colvars: updating group data (10 scalable groups, 10 atoms in total).
+colvars: updating grid object data (0 grid objects in total).
+colvars: 
+colvars: SUMMARY OF COLVARS FEATURES USED SO FAR AND THEIR CITATIONS:
+colvars: 
+colvars: - Colvars module:
+colvars: - Colvars-NAMD interface:
+colvars: - Optimal rotation via flexible fitting:
+colvars: - dihedral colvar component:
+colvars:   Fiorin2013 https://doi.org/10.1080/00268976.2013.813594
+colvars: 
+colvars: - OPES:
+colvars:   Invernizzi2020 https://pubs.acs.org/doi/10.1021/acs.jpclett.0c00497
+colvars: 
+colvars: - OPES explore or adaptive kernels:
+colvars:   Invernizzi2022 https://doi.org/10.1021/acs.jctc.2c00152
+colvars: 
+colvars: - NAMD engine:
+colvars: - Scalable center-of-mass computation (NAMD):
+colvars:   Phillips2020 https://doi.org/10.1063/5.0014475
+colvars: 
+colvars: updating target temperature (T = 300 K).
+colvars: Current simulation parameters: initial step = 0, integration timestep = 0.5
+colvars: Updating atomic parameters (masses, charges, etc).
+colvars: Re-initialized atom group for variable "phi1":0/0. 1 atoms: total mass = 12.01, total charge = 0.5972.
+colvars: Re-initialized atom group for variable "phi1":0/1. 1 atoms: total mass = 14.01, total charge = -0.4157.
+colvars: Re-initialized atom group for variable "phi1":0/2. 1 atoms: total mass = 12.01, total charge = 0.0337.
+colvars: Re-initialized atom group for variable "phi1":0/3. 1 atoms: total mass = 12.01, total charge = 0.5973.
+colvars: Re-initialized atom group for variable "phi2":0/0. 1 atoms: total mass = 12.01, total charge = 0.5973.
+colvars: Re-initialized atom group for variable "phi2":0/1. 1 atoms: total mass = 14.01, total charge = -0.4157.
+colvars: Re-initialized atom group for variable "phi2":0/2. 1 atoms: total mass = 12.01, total charge = 0.0337.
+colvars: Re-initialized atom group for variable "phi2":0/3. 1 atoms: total mass = 12.01, total charge = 0.5973.
+colvars: Re-initialized atom group for variable "phi3":0/0. 1 atoms: total mass = 12.01, total charge = 0.5973.
+colvars: Re-initialized atom group for variable "phi3":0/1. 1 atoms: total mass = 14.01, total charge = -0.4157.
+colvars: Re-initialized atom group for variable "phi3":0/2. 1 atoms: total mass = 12.01, total charge = 0.0337.
+colvars: Re-initialized atom group for variable "phi3":0/3. 1 atoms: total mass = 12.01, total charge = 0.5973.
+colvars: ----------------------------------------------------------------------
+colvars: Loading state from text file "test.colvars.state".
+colvars:   Restarting collective variable "phi1" from value: -52.3213
+colvars:   Restarting collective variable "phi2" from value: -33.6182
+colvars:   Restarting collective variable "phi3" from value: -34.3475
+colvars:   opes_metad1: temperature = 16.7741
+colvars:   opes_metad1: beta = 1.67741
+colvars:   opes_metad1: depositing new kernels with pace = 5
+colvars:   opes_metad1: expected barrier is 10
+colvars:   opes_metad1: using target distribution with biasfactor (gamma) = 16.7741
+colvars:   opes_metad1: adaptive sigma will be used, with adaptive_sigma_stride = 50
+colvars:   opes_metad1:   thus the first x kernel depositions will be skipped, x = adaptive_sigma_stride/pace = 10
+colvars:   opes_metad1: kernels are truncated with kernels_cutoff = 5.97285
+colvars:   opes_metad1: the value at cutoff is = 1.79174e-08
+colvars:   opes_metad1: regularization epsilon = 1.79174e-08
+colvars:   opes_metad1: kernels will be compressed when closer than compression_threshold = 1
+colvars:   opes_metad1 nlist: using neighbor list for kernels, with parameters: 3 0.5
+colvars:   Restarted opes_metad bias "opes_metad1" with step number 100.
+colvars: ----------------------------------------------------------------------
+colvars: The restart output state file will be "test.restart.restart.colvars.state".
+colvars: The final output state file will be "test.restart.colvars.state".
+colvars: Updating NAMD interface:
+colvars: updating atomic data (0 atoms).
+colvars: updating group data (10 scalable groups, 10 atoms in total).
+colvars: updating grid object data (0 grid objects in total).
+colvars: updating target temperature (T = 300 K).
+colvars: Current simulation parameters: initial step = 100, integration timestep = 0.5
+colvars: Updating atomic parameters (masses, charges, etc).
+colvars: Re-initialized atom group for variable "phi1":0/0. 1 atoms: total mass = 12.01, total charge = 0.5972.
+colvars: Re-initialized atom group for variable "phi1":0/1. 1 atoms: total mass = 14.01, total charge = -0.4157.
+colvars: Re-initialized atom group for variable "phi1":0/2. 1 atoms: total mass = 12.01, total charge = 0.0337.
+colvars: Re-initialized atom group for variable "phi1":0/3. 1 atoms: total mass = 12.01, total charge = 0.5973.
+colvars: Re-initialized atom group for variable "phi2":0/0. 1 atoms: total mass = 12.01, total charge = 0.5973.
+colvars: Re-initialized atom group for variable "phi2":0/1. 1 atoms: total mass = 14.01, total charge = -0.4157.
+colvars: Re-initialized atom group for variable "phi2":0/2. 1 atoms: total mass = 12.01, total charge = 0.0337.
+colvars: Re-initialized atom group for variable "phi2":0/3. 1 atoms: total mass = 12.01, total charge = 0.5973.
+colvars: Re-initialized atom group for variable "phi3":0/0. 1 atoms: total mass = 12.01, total charge = 0.5973.
+colvars: Re-initialized atom group for variable "phi3":0/1. 1 atoms: total mass = 14.01, total charge = -0.4157.
+colvars: Re-initialized atom group for variable "phi3":0/2. 1 atoms: total mass = 12.01, total charge = 0.0337.
+colvars: Re-initialized atom group for variable "phi3":0/3. 1 atoms: total mass = 12.01, total charge = 0.5973.
+colvars: The restart output state file will be "test.restart.restart.colvars.state".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.colvars.traj".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.colvars.traj".
+colvars: Saving collective variables state to "test.restart.restart.colvars.state".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.colvars.traj".
+colvars: Saving collective variables state to "test.restart.restart.colvars.state".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.colvars.traj".
+colvars: Saving collective variables state to "test.restart.restart.colvars.state".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.colvars.traj".
+colvars: Saving collective variables state to "test.restart.restart.colvars.state".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.colvars.traj".
+colvars: Saving collective variables state to "test.restart.restart.colvars.state".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.colvars.traj".
+colvars: Saving collective variables state to "test.restart.restart.colvars.state".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.colvars.traj".
+colvars: Saving collective variables state to "test.restart.restart.colvars.state".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.colvars.traj".
+colvars: Saving collective variables state to "test.restart.restart.colvars.state".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.colvars.traj".
+colvars: Saving collective variables state to "test.restart.restart.colvars.state".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.colvars.traj".
+colvars: Saving collective variables state to "test.restart.restart.colvars.state".
+colvars: Saving collective variables state to "test.restart.colvars.state".
diff --git a/namd/tests/library/035_opes_metad/AutoDiff/test.restart.colvars.state.stripped b/namd/tests/library/035_opes_metad/AutoDiff/test.restart.colvars.state.stripped
new file mode 100644
index 000000000..3be9ccd33
--- /dev/null
+++ b/namd/tests/library/035_opes_metad/AutoDiff/test.restart.colvars.state.stripped
@@ -0,0 +1,729 @@
+configuration {
+  step          200
+  dt 5.000000e-01
+}
+
+colvar {
+  name phi1
+  x      -56.818908516693
+}
+
+colvar {
+  name phi2
+  x      -29.194034874196
+}
+
+colvar {
+  name phi3
+  x      -65.933746350439
+}
+
+opes_metad {
+  configuration {
+    step 200
+    name opes_metad1
+  }
+
+opes_metad_opes_metad1
+biasfactor  1.67740963668481e+01
+epsilon  1.79174374254233e-08
+kernel_cutoff  5.97285383053003e+00
+compression_threshold  1.00000000000000e+00
+zed  2.00019799796669e-02
+sum_weights  4.37741609677876e+00
+sum_weights2  7.46369046977980e+00
+counter                    32
+adaptive_counter                   200
+sigma0_phi1  1.90699905937978e+00
+av_cv_phi1 -6.77491204005017e+01
+av_M2_phi1  2.36573670081871e+04
+sigma0_phi2  3.00429972333489e+00
+av_cv_phi2 -1.64833737967755e+01
+av_M2_phi2  1.95811324526135e+04
+sigma0_phi3  1.00879788566751e+00
+av_cv_phi3 -5.98485978569515e+01
+av_M2_phi3  3.71376654242928e+04
+num_hills                    29
+hills {
+{ 0 -7.65874462610715e+01 -2.33067150055038e+01 -6.87580575117062e+01 1.84716707298093e+00 2.91003999137513e+00 9.77146909712608e-01 5.70999082379568e-08 }
+{ 1 -7.35870674201528e+01 -2.33531153528643e+01 -6.64235688009375e+01 1.76424085956012e+00 2.78721605191592e+00 9.39917231323758e-01 2.47020267317333e-02 }
+{ 2 -6.95907046031788e+01 -2.24492477832291e+01 -6.02656951747774e+01 1.73941348038814e+00 2.68682581793145e+00 9.97093914619947e-01 6.43608837547281e-08 }
+{ 3 -6.51146673741570e+01 -2.12995313854776e+01 -5.10663269012961e+01 1.78590278812725e+00 2.58901498774130e+00 1.31318330061644e+00 4.93949645157035e-08 }
+{ 4 -6.14580111112604e+01 -2.09827610894912e+01 -4.31629501356886e+01 1.89341153982147e+00 2.49842915276291e+00 1.79969355876105e+00 3.52281460468386e-08 }
+{ 5 -5.88371959672807e+01 -2.17626784032168e+01 -3.63803013170369e+01 2.02192987559735e+00 2.41741737292595e+00 2.31690211955931e+00 2.94243482280724e-08 }
+{ 6 -5.66344814994685e+01 -2.34643900001604e+01 -3.10707402968619e+01 2.14884603343861e+00 2.34862956206953e+00 2.80069073507955e+00 2.42139407508459e-07 }
+{ 7 -5.48047634256175e+01 -2.58684964421561e+01 -2.81815270833170e+01 2.26411362504613e+00 2.29690389004612e+00 3.19458623696469e+00 1.10364770635911e-05 }
+{ 8 -5.35391754847833e+01 -2.86091917908133e+01 -2.77014033749500e+01 2.35920218420380e+00 2.26478846723743e+00 3.46874987731883e+00 6.75404068557312e-04 }
+{ 9 -5.27885494880809e+01 -3.12419446495915e+01 -2.99497458093390e+01 2.36790806182101e+00 2.19809133942232e+00 3.52478882611724e+00 3.34004115331701e-02 }
+{ 10 -5.47296564497017e+01 -3.42027239731346e+01 -3.35954564470219e+01 2.23366233160906e+00 2.04199018738739e+00 3.27901694968174e+00 3.02463208185695e-01 }
+{ 11 -5.79025823646781e+01 -3.48270892421542e+01 -3.48227904488386e+01 2.17517695290045e+00 2.01657184313844e+00 3.21106569151985e+00 9.96129138985556e-01 }
+{ 12 -6.15994735532297e+01 -3.45327058660429e+01 -3.79160441492109e+01 2.04793804954244e+00 1.93300769865245e+00 3.04346519419645e+00 4.65492404772532e-01 }
+{ 13 -6.57900356027021e+01 -3.26765478427857e+01 -4.26127229178699e+01 1.99838132223820e+00 1.90908767096024e+00 2.97665666921087e+00 3.47447724726658e-02 }
+{ 14 -7.07456624733728e+01 -2.96651067673046e+01 -4.86450141120911e+01 1.96863296744910e+00 1.87800143797226e+00 2.91733902610073e+00 2.82985478085668e-04 }
+{ 15 -7.59403432403420e+01 -2.66229703775242e+01 -5.53101509298174e+01 1.96526298248019e+00 1.84208577162847e+00 2.87329395024869e+00 1.30942224741827e-06 }
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+{ 18 -8.71338456623180e+01 -1.84616048021797e+01 -7.01343974204288e+01 2.11917543534694e+00 1.77045842578499e+00 2.91021250507405e+00 5.79469342436724e-08 }
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+{ 27 -5.62743879601347e+01 -1.54538653057590e+01 -6.02895467764479e+01 2.13374108725242e+00 1.97961899411224e+00 2.76828387891852e+00 2.79057244917569e-08 }
+{ 28 -5.57371632855819e+01 -2.22322183093180e+01 -6.26292907170885e+01 2.15175393157233e+00 1.95982444285432e+00 2.73368782068242e+00 2.68255973530506e-08 }
+}
+
+probability_grid
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+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+}
+
diff --git a/namd/tests/library/035_opes_metad/AutoDiff/test.restart.colvars.traj b/namd/tests/library/035_opes_metad/AutoDiff/test.restart.colvars.traj
new file mode 100644
index 000000000..fe418da6a
--- /dev/null
+++ b/namd/tests/library/035_opes_metad/AutoDiff/test.restart.colvars.traj
@@ -0,0 +1,102 @@
+# step         phi1                   phi2                   phi3                   E_opes_metad1        
+         100   -5.23213129663781e+01  -3.36181901761446e+01  -3.43475258017864e+01   7.57777735275552e-02
+         101   -5.26834724078934e+01  -3.36799472032389e+01  -3.40278049744061e+01   1.30077520617151e-01
+         102   -5.31017396139056e+01  -3.37675813165028e+01  -3.38055970243101e+01   1.40300877217677e-01
+         103   -5.35656312990633e+01  -3.38843875811116e+01  -3.36527302516278e+01   1.06087087312005e-01
+         104   -5.41012613788574e+01  -3.40479821767800e+01  -3.35552451482481e+01   1.44980346508083e-02
+         105   -5.47296564497017e+01  -3.42027239731346e+01  -3.35954564470219e+01  -1.46070020889909e-01
+         106   -5.53827412249749e+01  -3.43988770413171e+01  -3.37231300490659e+01   1.13809477880890e+00
+         107   -5.60129557400935e+01  -3.45999832725652e+01  -3.38789775217615e+01   1.05763847667515e+00
+         108   -5.66202136526522e+01  -3.47106794048480e+01  -3.40816894719628e+01   9.37228830461119e-01
+         109   -5.72293996709394e+01  -3.47996437210028e+01  -3.43970998925575e+01   7.68774236220711e-01
+         110   -5.79025823646781e+01  -3.48270892421542e+01  -3.48227904488386e+01   5.28731155464142e-01
+         111   -5.86581598432426e+01  -3.48652709247085e+01  -3.53335647732062e+01   1.04393770390844e+00
+         112   -5.94091362686577e+01  -3.48694598862980e+01  -3.58776488802079e+01   9.07431655814992e-01
+         113   -6.01215474263046e+01  -3.48032515704783e+01  -3.65138227444587e+01   6.95539771969756e-01
+         114   -6.08422173392258e+01  -3.46684550597903e+01  -3.71717642736303e+01   3.96956101547162e-01
+         115   -6.15994735532297e+01  -3.45327058660429e+01  -3.79160441492109e+01  -1.79365085445488e-02
+         116   -6.24110956008188e+01  -3.43155710619875e+01  -3.87594089651389e+01   4.96541561796263e-01
+         117   -6.31881144928151e+01  -3.40084435480861e+01  -3.95992091817658e+01   2.52691869305692e-01
+         118   -6.39909097371130e+01  -3.36497244570526e+01  -4.05302264458977e+01  -1.37182772826351e-01
+         119   -6.48694088972269e+01  -3.31806130528697e+01  -4.15527008719808e+01  -7.49430683972949e-01
+         120   -6.57900356027021e+01  -3.26765478427857e+01  -4.26127229178699e+01  -1.60026335159215e+00
+         121   -6.67791029056786e+01  -3.21429232552864e+01  -4.37988354557014e+01  -1.03399702097857e+00
+         122   -6.77355540891420e+01  -3.15646862311329e+01  -4.49881495100475e+01  -1.46105686163817e+00
+         123   -6.87315696086449e+01  -3.09685938996714e+01  -4.62098593552045e+01  -2.16666887118065e+00
+         124   -6.97352115518361e+01  -3.03266361224038e+01  -4.74070144727918e+01  -3.17057451168598e+00
+         125   -7.07456624733728e+01  -2.96651067673046e+01  -4.86450141120911e+01  -4.49874027550489e+00
+         126   -7.18170880217551e+01  -2.90450968828674e+01  -4.99296039009483e+01  -3.74465258001239e+00
+         127   -7.28429585182386e+01  -2.84156152843112e+01  -5.12022706130084e+01  -4.24155595324190e+00
+         128   -7.38527772054464e+01  -2.78025995765630e+01  -5.25378001723655e+01  -5.05748257043162e+00
+         129   -7.48778818773584e+01  -2.72163103868968e+01  -5.39129089161972e+01  -6.20947079291553e+00
+         130   -7.59403432403420e+01  -2.66229703775242e+01  -5.53101509298174e+01  -7.72517061641890e+00
+         131   -7.70049501702014e+01  -2.60107343954429e+01  -5.67100514275838e+01  -6.73671011355937e+00
+         132   -7.80048440432473e+01  -2.54514182861986e+01  -5.80532294324234e+01  -7.23604525056374e+00
+         133   -7.89801511645985e+01  -2.49260700171912e+01  -5.93438725785039e+01  -8.00680799574411e+00
+         134   -7.99960624098317e+01  -2.44033606992605e+01  -6.06224590141651e+01  -9.01488943551186e+00
+         135   -8.09890339090368e+01  -2.38679919029325e+01  -6.18409285620501e+01  -9.80365556705885e+00
+         136   -8.19374785278100e+01  -2.33444372749899e+01  -6.29939758285685e+01  -8.56463507112935e+00
+         137   -8.28092102748483e+01  -2.28177243230962e+01  -6.40534415101791e+01  -8.86970267819577e+00
+         138   -8.36064175448898e+01  -2.22832388691988e+01  -6.50125312338894e+01  -9.30384478280752e+00
+         139   -8.43248120774654e+01  -2.17027984079841e+01  -6.59287282711235e+01  -9.71707406328049e+00
+         140   -8.49853831380639e+01  -2.11461976111995e+01  -6.67810975115327e+01  -9.92291119256850e+00
+         141   -8.55723317256812e+01  -2.06115445490453e+01  -6.75764363847970e+01  -8.59105710277029e+00
+         142   -8.60802389835706e+01  -2.00719804219227e+01  -6.83024507831160e+01  -8.76414859320201e+00
+         143   -8.65089495002688e+01  -1.95476747089504e+01  -6.89632912526739e+01  -9.00635088549682e+00
+         144   -8.68719517038717e+01  -1.89994365874186e+01  -6.96035683386314e+01  -9.29482585524869e+00
+         145   -8.71338456623180e+01  -1.84616048021797e+01  -7.01343974204288e+01  -9.55495955544322e+00
+         146   -8.73323601377295e+01  -1.79486343734365e+01  -7.06213259131541e+01  -8.20992072019864e+00
+         147   -8.74499971176590e+01  -1.74408776137681e+01  -7.10898778251267e+01  -8.30798992678194e+00
+         148   -8.75024285727485e+01  -1.69040845484781e+01  -7.14421968810025e+01  -8.45499516677254e+00
+         149   -8.74818883684388e+01  -1.63401532726210e+01  -7.17222242639616e+01  -8.65189640436550e+00
+         150   -8.73697935209409e+01  -1.57381568647590e+01  -7.19574704222675e+01  -8.90363904166841e+00
+         151   -8.71394497318892e+01  -1.50594683034611e+01  -7.21348853335189e+01  -7.60364662347857e+00
+         152   -8.68572500269138e+01  -1.44287614613882e+01  -7.22536167080381e+01  -7.73914196127546e+00
+         153   -8.64896149871787e+01  -1.37818425731144e+01  -7.23007925459183e+01  -7.96143290435286e+00
+         154   -8.60618661690522e+01  -1.31641816280328e+01  -7.22686328946980e+01  -8.26009343242360e+00
+         155   -8.55997612683596e+01  -1.24790519686211e+01  -7.21544090808277e+01  -8.67398636415318e+00
+         156   -8.50553163953248e+01  -1.16612339630146e+01  -7.19777872027422e+01  -7.41726024428566e+00
+         157   -8.44442033307925e+01  -1.08589970389705e+01  -7.17141078604006e+01  -7.66431259650058e+00
+         158   -8.37978430453908e+01  -1.00046140926187e+01  -7.13444156182751e+01  -8.09372645032603e+00
+         159   -8.30844768304417e+01  -9.12843644313409e+00  -7.09161677211567e+01  -8.71335988529849e+00
+         160   -8.23271981025604e+01  -8.19325301856254e+00  -7.04280064406350e+01  -9.44560992387930e+00
+         161   -8.14756210617769e+01  -7.22842580800397e+00  -6.98519282181557e+01  -8.17828675200146e+00
+         162   -8.05913244325659e+01  -6.34261268299795e+00  -6.92468025822151e+01  -8.54117551626623e+00
+         163   -7.96142162643731e+01  -5.45153498066244e+00  -6.85875080106823e+01  -9.12030990838149e+00
+         164   -7.85684158924839e+01  -4.62863107642714e+00  -6.79023052660927e+01  -9.69603507793045e+00
+         165   -7.75162581371331e+01  -3.87392773971910e+00  -6.72307022149382e+01  -9.95091410678079e+00
+         166   -7.64694915096454e+01  -3.23149067836616e+00  -6.66020008311729e+01  -8.59365030225046e+00
+         167   -7.54234226106967e+01  -2.68609246917246e+00  -6.59873215254156e+01  -8.87403355365040e+00
+         168   -7.43700640511987e+01  -2.24162233855210e+00  -6.53591991807700e+01  -9.26995815477958e+00
+         169   -7.33171569580375e+01  -1.83089030728633e+00  -6.47871431985316e+01  -9.66381320711237e+00
+         170   -7.22679274222913e+01  -1.51090480095125e+00  -6.42058289629674e+01  -9.90030234246862e+00
+         171   -7.12231240073230e+01  -1.34056704951259e+00  -6.36430017038280e+01  -8.50241725701457e+00
+         172   -7.02000110856216e+01  -1.31743863313997e+00  -6.31131486936225e+01  -8.71003431680870e+00
+         173   -6.92246032257749e+01  -1.38439966562070e+00  -6.26215047003566e+01  -9.01224657100002e+00
+         174   -6.82359364567232e+01  -1.57574752726069e+00  -6.21646469662329e+01  -9.37770517939996e+00
+         175   -6.72527673055503e+01  -1.86161216383734e+00  -6.16830351956913e+01  -9.71476789008128e+00
+         176   -6.62395207269351e+01  -2.19831028767130e+00  -6.12340301655347e+01  -8.31460893192174e+00
+         177   -6.52436613712358e+01  -2.65274753870772e+00  -6.08733751841514e+01  -8.54403386255761e+00
+         178   -6.43133963693124e+01  -3.20464192856984e+00  -6.05388726790666e+01  -8.89864338033186e+00
+         179   -6.34189665991249e+01  -3.87015175351455e+00  -6.02383701758014e+01  -9.34153730846648e+00
+         180   -6.25069075899415e+01  -4.61873341118353e+00  -5.99759410619643e+01  -9.74933818531355e+00
+         181   -6.16548618481111e+01  -5.44518508877575e+00  -5.98001042448637e+01  -8.33683668743889e+00
+         182   -6.08291240286314e+01  -6.31242913442165e+00  -5.96793826868039e+01  -8.60589140296610e+00
+         183   -6.00579577541847e+01  -7.31411008711148e+00  -5.96541328425044e+01  -9.04814123404568e+00
+         184   -5.93219229242784e+01  -8.32712257749987e+00  -5.96216121739340e+01  -9.54484755117670e+00
+         185   -5.86358546082932e+01  -9.35889603674042e+00  -5.95871643050815e+01  -9.87639648173558e+00
+         186   -5.80499396817975e+01  -1.04371829159970e+01  -5.96230389501421e+01  -8.43247602649914e+00
+         187   -5.74978065669872e+01  -1.15975989973601e+01  -5.97106327372941e+01  -8.73567004134099e+00
+         188   -5.70180577497464e+01  -1.28016403644985e+01  -5.98250322248173e+01  -9.20450215944646e+00
+         189   -5.65917284570038e+01  -1.41328994670799e+01  -6.00265383650514e+01  -9.71313722055960e+00
+         190   -5.62743879601347e+01  -1.54538653057590e+01  -6.02895467764479e+01  -9.94972221757815e+00
+         191   -5.60192182306027e+01  -1.68196019182643e+01  -6.06371424162006e+01  -8.50691291257376e+00
+         192   -5.58254694344776e+01  -1.81648298415916e+01  -6.10440203910298e+01  -8.88265960498882e+00
+         193   -5.57276905135427e+01  -1.95145238208604e+01  -6.15518117811433e+01  -9.41732248809174e+00
+         194   -5.56906702172320e+01  -2.08945878167024e+01  -6.20801473167224e+01  -9.84977684281710e+00
+         195   -5.57371632855819e+01  -2.22322183093180e+01  -6.26292907170885e+01  -9.98173250120746e+00
+         196   -5.58652568299477e+01  -2.35559089536504e+01  -6.32150376287747e+01  -8.50932358366364e+00
+         197   -5.60232030656219e+01  -2.49241295837058e+01  -6.38711793568151e+01  -8.91295088647957e+00
+         198   -5.62340343582142e+01  -2.63193358510947e+01  -6.45663829537752e+01  -9.49257429344886e+00
+         199   -5.65296409724354e+01  -2.77493725332117e+01  -6.52536786860065e+01  -9.90169985743406e+00
+         200   -5.68189085166926e+01  -2.91940348741961e+01  -6.59337463504387e+01  -9.99264598084687e+00
diff --git a/namd/tests/library/035_opes_metad/namd-version.txt b/namd/tests/library/035_opes_metad/namd-version.txt
new file mode 100644
index 000000000..e1d311c69
--- /dev/null
+++ b/namd/tests/library/035_opes_metad/namd-version.txt
@@ -0,0 +1,3 @@
+Info: NAMD 3.1alpha2 for Linux-x86_64-multicore
+colvars: Initializing the collective variables module, version 2024-06-04.
+colvars: Using NAMD interface, version "2023-12-05".
diff --git a/namd/tests/library/035_opes_metad/opes.in b/namd/tests/library/035_opes_metad/opes.in
new file mode 100644
index 000000000..27a526089
--- /dev/null
+++ b/namd/tests/library/035_opes_metad/opes.in
@@ -0,0 +1,52 @@
+colvarsTrajFrequency 1
+colvarsRestartFrequency 10
+
+colvar {
+    name phi1
+
+    dihedral {
+        group1 {atomNumbers {5}}
+        group2 {atomNumbers {7}}
+        group3 {atomNumbers {9}}
+        group4 {atomNumbers {15}}
+    }
+}
+
+colvar {
+    name phi2
+    lowerBoundary -180
+    upperBoundary 180
+    width 5.0
+    dihedral {
+        group1 {atomNumbers {15}}
+        group2 {atomNumbers {17}}
+        group3 {atomNumbers {19}}
+        group4 {atomNumbers {25}}
+    }
+}
+
+colvar {
+    name phi3
+    lowerBoundary -180
+    upperBoundary 180
+    width 5.0
+    dihedral {
+        name 003
+        group1 {atomNumbers {25}}
+        group2 {atomNumbers {27}}
+        group3 {atomNumbers {29}}
+        group4 {atomNumbers {35}}
+    }
+}
+
+opes_metad {
+    colvars phi1 phi2 phi3
+    newHillFrequency 5
+    barrier 10.0
+    adaptiveSigma on
+    neighborList on
+    printTrajectoryFrequency 1
+    pmf on
+    pmfColvars phi2 phi3
+    outputEnergy on
+}
diff --git a/namd/tests/library/035_opes_metad/test.namd b/namd/tests/library/035_opes_metad/test.namd
new file mode 100644
index 000000000..0e4ac08ca
--- /dev/null
+++ b/namd/tests/library/035_opes_metad/test.namd
@@ -0,0 +1,46 @@
+seed 1
+timestep            0.5
+
+parmfile            ../Common/trialanine.parm7
+coordinates         ../Common/../Common/trialanine_initial.pdb
+bincoordinates      ../Common/trialanine_string-15.coor
+temperature         300
+
+outputname          test
+outputenergies      1
+outputtiming        1000
+restartfreq         500000
+
+## SIMULATION PARAMETERS                                  
+# AMBER FF settings
+amber               on
+rigidBonds          water
+useSettle           on
+rigidTolerance      1.0e-8
+rigidIterations     100
+cutoff              9.0
+pairlistdist        11.0
+switching           off
+exclude             scaled1-4
+readexclusions      yes
+1-4scaling          0.83333333
+scnb                2.0
+zeromomentum        on
+ljcorrection        off
+watermodel          tip3
+
+nonbondedFreq       1 
+fullElectFrequency  1 
+stepspercycle       10
+splitpatch          hydrogen
+hgroupcutoff        2.8
+
+colvars             on
+colvarsConfig       opes.in
+
+langevin            on
+langevinDamping     10.0
+langevinTemp        300.0
+
+firsttimestep       0
+run                 100
diff --git a/namd/tests/library/035_opes_metad/test.restart.namd b/namd/tests/library/035_opes_metad/test.restart.namd
new file mode 100644
index 000000000..4b0ebf26d
--- /dev/null
+++ b/namd/tests/library/035_opes_metad/test.restart.namd
@@ -0,0 +1,47 @@
+seed 1
+timestep            0.5
+
+parmfile            ../Common/trialanine.parm7
+coordinates         ../Common/../Common/trialanine_initial.pdb
+bincoordinates      test.coor
+temperature         300
+
+outputname          test.restart
+outputenergies      1000
+outputtiming        1000
+restartfreq         500000
+
+## SIMULATION PARAMETERS                                  
+# AMBER FF settings
+amber               on
+rigidBonds          water
+useSettle           on
+rigidTolerance      1.0e-8
+rigidIterations     100
+cutoff              9.0
+pairlistdist        11.0
+switching           off
+exclude             scaled1-4
+readexclusions      yes
+1-4scaling          0.83333333
+scnb                2.0
+zeromomentum        on
+ljcorrection        off
+watermodel          tip3
+
+nonbondedFreq       1 
+fullElectFrequency  1 
+stepspercycle       10
+splitpatch          hydrogen
+hgroupcutoff        2.8
+
+colvars             on
+colvarsConfig       opes.in
+colvarsInput        test.colvars.state
+
+langevin            on
+langevinDamping     10.0
+langevinTemp        300.0
+
+firsttimestep       0
+run                 100
diff --git a/namd/tests/library/035_opes_metad_biasfactor_inf/AutoDiff/test.colvars.opes_metad1.kernels.dat b/namd/tests/library/035_opes_metad_biasfactor_inf/AutoDiff/test.colvars.opes_metad1.kernels.dat
new file mode 100644
index 000000000..6173aca3a
--- /dev/null
+++ b/namd/tests/library/035_opes_metad_biasfactor_inf/AutoDiff/test.colvars.opes_metad1.kernels.dat
@@ -0,0 +1,32 @@
+#! FIELDS time phi1 phi2 phi3 sigma_phi1 sigma_phi2 sigma_phi3 height logweight
+#! SET action OPES_METAD_kernels
+#! SET biasfactor inf
+#! SET epsilon 5.18923e-08
+#! SET kernel_cutoff 5.79208
+#! SET compression_threshold 1
+#! SET min_phi1 -180
+#! SET max_phi1 180
+#! SET min_phi2 -180
+#! SET max_phi2 180
+#! SET min_phi3 -180
+#! SET max_phi3 180
+                  0.0025       -74.35105556407993       -14.83452025558178       -68.80831138546392        24.21562643011591        24.21562643011591        24.21562643011591     5.70999082379568e-08       -16.77409636684814
+                   0.005        -76.5179329587384       -15.16445155804995       -68.06197790801136        21.93268259557722        21.93268259557722        21.93268259557722        1.474210443868211    -0.004571279440496601
+                  0.0075        -78.0058384912742       -15.51123244694986       -68.51514941799115        20.69835138355332        20.69835138355332        20.69835138355332        1.757383054987961    -0.002639511284158908
+                    0.01       -78.69119013673748        -15.3981764053454        -69.5669537614134        19.86494349866389        19.86494349866389        19.86494349866389        1.985660080841085    -0.003806446323252035
+                  0.0125       -79.21063609189524        -15.3609415709579       -70.39406904376094        19.24168351898183        19.24168351898183        19.24168351898183        2.181987707330812    -0.005154393691701814
+                   0.015       -79.47954067936159       -16.51290577843561       -70.77257686222039        18.74698801386661        18.74698801386661        18.74698801386661        2.356894538683441      -0.0061832947716825
+                  0.0175       -79.54564356840974       -18.80677141512886       -71.11260184071423         18.3387143133118         18.3387143133118         18.3387143133118        2.491791983661025     -0.01658226632036641
+                    0.02       -79.38077362227121       -21.12594746660939       -70.91208538664121        17.99238768596556        17.99238768596556        17.99238768596556        2.598107730586071     -0.03199780414518705
+                  0.0225       -78.51562552273278       -22.68189392068814       -70.17941533873741        17.69240028097901        17.69240028097901        17.69240028097901          2.7087944040435     -0.04071825389128938
+                   0.025       -76.65777281691567       -23.49545628295095       -68.83372513803145        17.42834956291347        17.42834956291347        17.42834956291347        2.809999642770417      -0.0491486215864764
+                  0.0275       -73.86978880258094       -23.72742823370023        -67.0795337694135        17.19328067919756        17.19328067919756        17.19328067919756        2.851473778423861     -0.07523555082631599
+                    0.03       -71.00472830905221        -23.5229128230982       -65.07246579727685        16.98250344034589        16.98250344034589        16.98250344034589        2.825931650262228      -0.1212385626753845
+                  0.0325       -68.01485832881117       -23.37623651717113       -62.97517067125525        16.79319719407354        16.79319719407354        16.79319719407354        2.722501992407177      -0.1921545405123986
+                   0.035       -65.61960878414125        -23.7880342540759       -61.37971643236867        16.62211115181541        16.62211115181541        16.62211115181541        2.633073572369784      -0.2562742336532708
+                  0.0375       -64.04753936009442        -24.9019858314693       -59.84804744652639        16.46607079948793        16.46607079948793        16.46607079948793        2.574405133542205      -0.3071031374620077
+                    0.04       -62.73533069633728        -26.4572996099263       -58.65536383593339        16.32283684711123        16.32283684711123        16.32283684711123        2.523559665510789      -0.3532615215966736
+                  0.0425       -61.58932347427341       -28.01822210453985       -57.93783856933531        16.19019426482254        16.19019426482254        16.19019426482254        2.497865215724467      -0.3879737211923652
+                   0.045       -60.64470236200669       -29.17577651669284       -56.86374973468499        16.06684016842079        16.06684016842079        16.06684016842079        2.471086012965583      -0.4216971456501528
+                  0.0475       -59.74845221814574       -29.60870269202276       -56.04015974126718        15.95063534143532        15.95063534143532        15.95063534143532        2.496246308867691      -0.4333433622596667
+                    0.05       -58.64856190996012         -29.399567345312       -55.64086089537258        15.84009412030654        15.84009412030654        15.84009412030654        2.562106438511114      -0.4281647419852167
diff --git a/namd/tests/library/035_opes_metad_biasfactor_inf/AutoDiff/test.colvars.out b/namd/tests/library/035_opes_metad_biasfactor_inf/AutoDiff/test.colvars.out
new file mode 100644
index 000000000..ef063db36
--- /dev/null
+++ b/namd/tests/library/035_opes_metad_biasfactor_inf/AutoDiff/test.colvars.out
@@ -0,0 +1,404 @@
+colvars: ----------------------------------------------------------------------
+colvars: Please cite Fiorin et al, Mol Phys 2013:
+colvars:   https://doi.org/10.1080/00268976.2013.813594
+colvars: as well as all other papers listed below for individual features used.
+colvars: This version was built with the C++11 standard or higher.
+colvars: Summary of compile-time features available in this build:
+colvars:   - SMP parallelism: enabled (num. threads = 4)
+colvars:   - Lepton custom functions: available
+colvars:   - Tcl interpreter: available
+colvars: Redefining the Tcl "cv" command to the new script interface.
+colvars: ----------------------------------------------------------------------
+colvars: Reading new configuration from file "opes.in":
+colvars: # units = "" [default]
+colvars: # smp = on [default]
+colvars: # colvarsTrajFrequency = 1
+colvars: # colvarsRestartFrequency = 10
+colvars: # scriptedColvarForces = off [default]
+colvars: # scriptingAfterBiases = off [default]
+colvars: # sourceTclFile = "" [default]
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new collective variable.
+colvars:   # name = "phi1"
+colvars:   Initializing a new "dihedral" component.
+colvars:     # name = "" [default]
+colvars:     # componentCoeff = 1 [default]
+colvars:     # componentExp = 1 [default]
+colvars:     # period = 360 [default]
+colvars:     # wrapAround = 0 [default]
+colvars:     # forceNoPBC = off [default]
+colvars:     # scalable = on [default]
+colvars:       Initializing atom group "group1".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "" [default]
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group1".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group1" defined with 1 atoms requested: total mass = 12.01, total charge = 0.5972.
+colvars:       Initializing atom group "group2".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "" [default]
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group2".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group2" defined with 1 atoms requested: total mass = 14.01, total charge = -0.4157.
+colvars:       Initializing atom group "group3".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "" [default]
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group3".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group3" defined with 1 atoms requested: total mass = 12.01, total charge = 0.0337.
+colvars:       Initializing atom group "group4".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "" [default]
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group4".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group4" defined with 1 atoms requested: total mass = 12.01, total charge = 0.5973.
+colvars:     # oneSiteSystemForce = off [default]
+colvars:     # oneSiteTotalForce = off [default]
+colvars:   All components initialized.
+colvars:   # timeStepFactor = 1 [default]
+colvars:   # width = 1 [default]
+colvars:   # lowerBoundary = -180 [default]
+colvars:   # upperBoundary = 180 [default]
+colvars:   # hardLowerBoundary = on [default]
+colvars:   # hardUpperBoundary = on [default]
+colvars:   # expandBoundaries = off [default]
+colvars:   # extendedLagrangian = off [default]
+colvars:   # outputValue = on [default]
+colvars:   # outputVelocity = off [default]
+colvars:   # outputTotalForce = off [default]
+colvars:   # outputAppliedForce = off [default]
+colvars:   # subtractAppliedForce = off [default]
+colvars:   # runAve = off [default]
+colvars:   # corrFunc = off [default]
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new collective variable.
+colvars:   # name = "phi2"
+colvars:   Initializing a new "dihedral" component.
+colvars:     # name = "" [default]
+colvars:     # componentCoeff = 1 [default]
+colvars:     # componentExp = 1 [default]
+colvars:     # period = 360 [default]
+colvars:     # wrapAround = 0 [default]
+colvars:     # forceNoPBC = off [default]
+colvars:     # scalable = on [default]
+colvars:       Initializing atom group "group1".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "" [default]
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group1".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group1" defined with 1 atoms requested: total mass = 12.01, total charge = 0.5973.
+colvars:       Initializing atom group "group2".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "" [default]
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group2".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group2" defined with 1 atoms requested: total mass = 14.01, total charge = -0.4157.
+colvars:       Initializing atom group "group3".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "" [default]
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group3".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group3" defined with 1 atoms requested: total mass = 12.01, total charge = 0.0337.
+colvars:       Initializing atom group "group4".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "" [default]
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group4".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group4" defined with 1 atoms requested: total mass = 12.01, total charge = 0.5973.
+colvars:     # oneSiteSystemForce = off [default]
+colvars:     # oneSiteTotalForce = off [default]
+colvars:   All components initialized.
+colvars:   # timeStepFactor = 1 [default]
+colvars:   # width = 5
+colvars:   # lowerBoundary = -180
+colvars:   # upperBoundary = 180
+colvars:   # hardLowerBoundary = off [default]
+colvars:   # hardUpperBoundary = off [default]
+colvars:   # expandBoundaries = off [default]
+colvars:   # extendedLagrangian = off [default]
+colvars:   # outputValue = on [default]
+colvars:   # outputVelocity = off [default]
+colvars:   # outputTotalForce = off [default]
+colvars:   # outputAppliedForce = off [default]
+colvars:   # subtractAppliedForce = off [default]
+colvars:   # runAve = off [default]
+colvars:   # corrFunc = off [default]
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new collective variable.
+colvars:   # name = "phi3"
+colvars:   Initializing a new "dihedral" component.
+colvars:     # name = "003"
+colvars:     # componentCoeff = 1 [default]
+colvars:     # componentExp = 1 [default]
+colvars:     # period = 360 [default]
+colvars:     # wrapAround = 0 [default]
+colvars:     # forceNoPBC = off [default]
+colvars:     # scalable = on [default]
+colvars:       Initializing atom group "group1".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "" [default]
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group1".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group1" defined with 1 atoms requested: total mass = 12.01, total charge = 0.5973.
+colvars:       Initializing atom group "group2".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "" [default]
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group2".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group2" defined with 1 atoms requested: total mass = 14.01, total charge = -0.4157.
+colvars:       Initializing atom group "group3".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "" [default]
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group3".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group3" defined with 1 atoms requested: total mass = 12.01, total charge = 0.0337.
+colvars:       Initializing atom group "group4".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "" [default]
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group4".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group4" defined with 1 atoms requested: total mass = 12.01, total charge = 0.5973.
+colvars:     # oneSiteSystemForce = off [default]
+colvars:     # oneSiteTotalForce = off [default]
+colvars:   All components initialized.
+colvars:   # timeStepFactor = 1 [default]
+colvars:   # width = 5
+colvars:   # lowerBoundary = -180
+colvars:   # upperBoundary = 180
+colvars:   # hardLowerBoundary = off [default]
+colvars:   # hardUpperBoundary = off [default]
+colvars:   # expandBoundaries = off [default]
+colvars:   # extendedLagrangian = off [default]
+colvars:   # outputValue = on [default]
+colvars:   # outputVelocity = off [default]
+colvars:   # outputTotalForce = off [default]
+colvars:   # outputAppliedForce = off [default]
+colvars:   # subtractAppliedForce = off [default]
+colvars:   # runAve = off [default]
+colvars:   # corrFunc = off [default]
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables initialized, 3 in total.
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new "opes_metad" instance.
+colvars:   # name = "opes_metad1" [default]
+colvars:   # colvars = { phi1, phi2, phi3 }
+colvars:   # stepZeroData = off [default]
+colvars:   # outputEnergy = on
+colvars:   # outputFreq = 10 [default]
+colvars:   # timeStepFactor = 1 [default]
+colvars:   # applyBias = on [default]
+colvars:   # newHillFrequency = 5
+colvars:   # barrier = 10
+colvars:   # explore = off [default]
+colvars:   # biasfactor = "inf"
+colvars:   # adaptiveSigma = off [default]
+colvars:   # gaussianSigma = { 25, 25, 25 }
+colvars:   # gaussianSigmaMin =  [default]
+colvars:   # epsilon = 5.18923e-08 [default]
+colvars:   # kernelCutoff = 5.79208 [default]
+colvars:   # compressionThreshold = 1 [default]
+colvars:   # neighborList = on
+colvars:   # neighborListNewHillReset = off [default]
+colvars:   # neighborListParameters =  [default]
+colvars:   # noZed = off [default]
+colvars:   # fixedGaussianSigma = off [default]
+colvars:   # recursiveMerge = on [default]
+colvars:   # calcWork = off [default]
+colvars:   # multipleReplicas = off [default]
+colvars:   # serial = off [default]
+colvars:   # pmf = on
+colvars:   # pmfColvars = { phi2, phi3 }
+colvars:   # pmfHistoryFrequency = 0 [default]
+colvars:   # printTrajectoryFrequency = 1
+colvars:   opes_metad1: temperature = 300
+colvars:   opes_metad1: beta = 1.67741
+colvars:   opes_metad1: depositing new kernels with newHillFrequency = 5
+colvars:   opes_metad1: expected barrier is 10
+colvars:   opes_metad1: using target distribution with biasfactor (gamma) = inf
+colvars:   opes_metad1: the equivalent bias temperature = inf
+colvars:   opes_metad1: kernels have initial gaussianSigma =  25 25 25
+colvars:   opes_metad1: kernels are truncated with kernelCutoff = 5.79208
+colvars:   opes_metad1: the value at cutoff is = 5.18923e-08
+colvars:   opes_metad1: regularization epsilon = 5.18923e-08
+colvars:   opes_metad1: kernels will be compressed when closer than compression_threshold = 1
+colvars:   opes_metad1 neighborList: using neighbor list for kernels, with parameters: 3 0.5
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables biases initialized, 1 in total.
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module (re)initialized.
+colvars: ----------------------------------------------------------------------
+colvars: Updating NAMD interface:
+colvars: updating atomic data (0 atoms).
+colvars: updating group data (10 scalable groups, 10 atoms in total).
+colvars: updating grid object data (0 grid objects in total).
+colvars: 
+colvars: SUMMARY OF COLVARS FEATURES USED SO FAR AND THEIR CITATIONS:
+colvars: 
+colvars: - Colvars module:
+colvars: - Colvars-NAMD interface:
+colvars: - Optimal rotation via flexible fitting:
+colvars: - dihedral colvar component:
+colvars:   Fiorin2013 https://doi.org/10.1080/00268976.2013.813594
+colvars: 
+colvars: - OPES:
+colvars:   Invernizzi2020 https://pubs.acs.org/doi/10.1021/acs.jpclett.0c00497
+colvars: 
+colvars: - NAMD engine:
+colvars: - Scalable center-of-mass computation (NAMD):
+colvars:   Phillips2020 https://doi.org/10.1063/5.0014475
+colvars: 
+colvars: updating target temperature (T = 300 K).
+colvars: Current simulation parameters: initial step = 0, integration timestep = 0.5
+colvars: Updating atomic parameters (masses, charges, etc).
+colvars: Re-initialized atom group for variable "phi1":0/0. 1 atoms: total mass = 12.01, total charge = 0.5972.
+colvars: Re-initialized atom group for variable "phi1":0/1. 1 atoms: total mass = 14.01, total charge = -0.4157.
+colvars: Re-initialized atom group for variable "phi1":0/2. 1 atoms: total mass = 12.01, total charge = 0.0337.
+colvars: Re-initialized atom group for variable "phi1":0/3. 1 atoms: total mass = 12.01, total charge = 0.5973.
+colvars: Re-initialized atom group for variable "phi2":0/0. 1 atoms: total mass = 12.01, total charge = 0.5973.
+colvars: Re-initialized atom group for variable "phi2":0/1. 1 atoms: total mass = 14.01, total charge = -0.4157.
+colvars: Re-initialized atom group for variable "phi2":0/2. 1 atoms: total mass = 12.01, total charge = 0.0337.
+colvars: Re-initialized atom group for variable "phi2":0/3. 1 atoms: total mass = 12.01, total charge = 0.5973.
+colvars: Re-initialized atom group for variable "phi3":0/0. 1 atoms: total mass = 12.01, total charge = 0.5973.
+colvars: Re-initialized atom group for variable "phi3":0/1. 1 atoms: total mass = 14.01, total charge = -0.4157.
+colvars: Re-initialized atom group for variable "phi3":0/2. 1 atoms: total mass = 12.01, total charge = 0.0337.
+colvars: Re-initialized atom group for variable "phi3":0/3. 1 atoms: total mass = 12.01, total charge = 0.5973.
+colvars: The restart output state file will be "test.restart.colvars.state".
+colvars: The final output state file will be "test.colvars.state".
+colvars: Updating NAMD interface:
+colvars: updating atomic data (0 atoms).
+colvars: updating group data (10 scalable groups, 10 atoms in total).
+colvars: updating grid object data (0 grid objects in total).
+colvars: updating target temperature (T = 300 K).
+colvars: Current simulation parameters: initial step = 0, integration timestep = 0.5
+colvars: Updating atomic parameters (masses, charges, etc).
+colvars: Re-initialized atom group for variable "phi1":0/0. 1 atoms: total mass = 12.01, total charge = 0.5972.
+colvars: Re-initialized atom group for variable "phi1":0/1. 1 atoms: total mass = 14.01, total charge = -0.4157.
+colvars: Re-initialized atom group for variable "phi1":0/2. 1 atoms: total mass = 12.01, total charge = 0.0337.
+colvars: Re-initialized atom group for variable "phi1":0/3. 1 atoms: total mass = 12.01, total charge = 0.5973.
+colvars: Re-initialized atom group for variable "phi2":0/0. 1 atoms: total mass = 12.01, total charge = 0.5973.
+colvars: Re-initialized atom group for variable "phi2":0/1. 1 atoms: total mass = 14.01, total charge = -0.4157.
+colvars: Re-initialized atom group for variable "phi2":0/2. 1 atoms: total mass = 12.01, total charge = 0.0337.
+colvars: Re-initialized atom group for variable "phi2":0/3. 1 atoms: total mass = 12.01, total charge = 0.5973.
+colvars: Re-initialized atom group for variable "phi3":0/0. 1 atoms: total mass = 12.01, total charge = 0.5973.
+colvars: Re-initialized atom group for variable "phi3":0/1. 1 atoms: total mass = 14.01, total charge = -0.4157.
+colvars: Re-initialized atom group for variable "phi3":0/2. 1 atoms: total mass = 12.01, total charge = 0.0337.
+colvars: Re-initialized atom group for variable "phi3":0/3. 1 atoms: total mass = 12.01, total charge = 0.5973.
+colvars: The restart output state file will be "test.restart.colvars.state".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
+colvars: Saving collective variables state to "test.restart.colvars.state".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
+colvars: Saving collective variables state to "test.restart.colvars.state".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
+colvars: Saving collective variables state to "test.restart.colvars.state".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
+colvars: Saving collective variables state to "test.restart.colvars.state".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
+colvars: Saving collective variables state to "test.restart.colvars.state".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
+colvars: Saving collective variables state to "test.restart.colvars.state".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
+colvars: Saving collective variables state to "test.restart.colvars.state".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
+colvars: Saving collective variables state to "test.restart.colvars.state".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
+colvars: Saving collective variables state to "test.restart.colvars.state".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
+colvars: Saving collective variables state to "test.restart.colvars.state".
+colvars: Saving collective variables state to "test.colvars.state".
diff --git a/namd/tests/library/035_opes_metad_biasfactor_inf/AutoDiff/test.colvars.state.stripped b/namd/tests/library/035_opes_metad_biasfactor_inf/AutoDiff/test.colvars.state.stripped
new file mode 100644
index 000000000..6b972b8cd
--- /dev/null
+++ b/namd/tests/library/035_opes_metad_biasfactor_inf/AutoDiff/test.colvars.state.stripped
@@ -0,0 +1,691 @@
+configuration {
+  step          100
+  dt 5.000000e-01
+}
+
+colvar {
+  name phi1
+  x       -58.64856190996
+}
+
+colvar {
+  name phi2
+  x      -29.399567345312
+}
+
+colvar {
+  name phi3
+  x      -55.640860895373
+}
+
+opes_metad {
+  configuration {
+    step 100
+    name opes_metad1
+  }
+
+opes_metad_opes_metad1
+biasfactor                   inf
+epsilon  5.18922508667463e-08
+kernel_cutoff  5.79208017327940e+00
+compression_threshold  1.00000000000000e+00
+zed  2.80452288241890e+00
+sum_weights  1.56750265680828e+01
+sum_weights2  1.39592192155262e+01
+counter                    21
+num_hills                     1
+hills {
+{ 0 -7.15211400619275e+01 -2.24998682892207e+01 -6.50507911267730e+01 1.91356361406414e+01 1.82220039380576e+01 1.84392006164227e+01 4.39609729739463e+01 }
+}
+
+probability_grid
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+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+}
+
diff --git a/namd/tests/library/035_opes_metad_biasfactor_inf/AutoDiff/test.colvars.traj b/namd/tests/library/035_opes_metad_biasfactor_inf/AutoDiff/test.colvars.traj
new file mode 100644
index 000000000..c1ab9754d
--- /dev/null
+++ b/namd/tests/library/035_opes_metad_biasfactor_inf/AutoDiff/test.colvars.traj
@@ -0,0 +1,102 @@
+# step         phi1                   phi2                   phi3                   E_opes_metad1        
+           0   -7.20797690514033e+01  -1.44328808418611e+01  -7.03385679144507e+01  -1.00000000000000e+01
+           1   -7.24777026956414e+01  -1.45245130063540e+01  -7.00013521215403e+01  -1.00000000000000e+01
+           2   -7.29037277301138e+01  -1.45962486672961e+01  -6.96849870101740e+01  -1.00000000000000e+01
+           3   -7.33503161730452e+01  -1.46729613492861e+01  -6.93814673427345e+01  -1.00000000000000e+01
+           4   -7.38270661609499e+01  -1.47759513732782e+01  -6.90669822416805e+01  -1.00000000000000e+01
+           5   -7.43510555640799e+01  -1.48345202555818e+01  -6.88083113854639e+01  -1.00000000000000e+01
+           6   -7.48580418704568e+01  -1.49110163917849e+01  -6.85787908407958e+01  -1.60378637549400e-04
+           7   -7.53259930074477e+01  -1.50305354576815e+01  -6.83677778739242e+01  -6.01312081489863e-04
+           8   -7.57528001268789e+01  -1.50820979749098e+01  -6.81758676850428e+01  -1.23324497706030e-03
+           9   -7.61316895417835e+01  -1.51438231245226e+01  -6.80792659505931e+01  -1.93049350174671e-03
+          10   -7.65179329587384e+01  -1.51644515580499e+01  -6.80619779080114e+01  -2.72520160879196e-03
+          11   -7.69135474748876e+01  -1.52362635828701e+01  -6.80896856566793e+01  -1.00622492371129e-04
+          12   -7.72707261090025e+01  -1.53233005219661e+01  -6.81266269433708e+01  -3.69349485425140e-04
+          13   -7.75632199245888e+01  -1.53820283765610e+01  -6.82380956057454e+01  -7.25569651946189e-04
+          14   -7.78035160270589e+01  -1.54214398776607e+01  -6.83555152752833e+01  -1.11839702214770e-03
+          15   -7.80058384912742e+01  -1.55112324469499e+01  -6.85151494179912e+01  -1.57356392048371e-03
+          16   -7.81928547037405e+01  -1.55625324384472e+01  -6.87221313934833e+01  -6.34890466735332e-04
+          17   -7.83094871051776e+01  -1.55554939678151e+01  -6.88993150399612e+01  -8.92089063847552e-04
+          18   -7.84200806727201e+01  -1.55382441137262e+01  -6.91126453915017e+01  -1.23478770580253e-03
+          19   -7.85638634585115e+01  -1.54558150877101e+01  -6.93574957654820e+01  -1.73852151371757e-03
+          20   -7.86911901367375e+01  -1.53981764053454e+01  -6.95669537614134e+01  -2.26924076266486e-03
+          21   -7.88258223573333e+01  -1.53691675785645e+01  -6.98146436551167e+01  -1.39335617080159e-03
+          22   -7.89279071504946e+01  -1.53379766544841e+01  -7.00152865230781e+01  -1.85258507592928e-03
+          23   -7.90445842876959e+01  -1.53308665452140e+01  -7.01955567870859e+01  -2.36560674073139e-03
+          24   -7.91412066992745e+01  -1.53223252897992e+01  -7.03051761917390e+01  -2.75456424702712e-03
+          25   -7.92106360918952e+01  -1.53609415709579e+01  -7.03940690437609e+01  -3.07282942638199e-03
+          26   -7.92906303767009e+01  -1.55167043986644e+01  -7.04627255510416e+01  -1.83926287235583e-03
+          27   -7.93415939788777e+01  -1.56828535632767e+01  -7.05009536206297e+01  -2.04070766898896e-03
+          28   -7.93780337160017e+01  -1.58979963071632e+01  -7.05738228747427e+01  -2.36459036002640e-03
+          29   -7.94245175142891e+01  -1.61831294060705e+01  -7.06647239814219e+01  -2.89703857552498e-03
+          30   -7.94795406793616e+01  -1.65129057784356e+01  -7.07725768622204e+01  -3.68621631619036e-03
+          31   -7.95033009343807e+01  -1.68837097056686e+01  -7.08678739311482e+01  -2.98690805292399e-03
+          32   -7.94919139273013e+01  -1.73141352160182e+01  -7.09456948841673e+01  -4.05720626820439e-03
+          33   -7.94779127825837e+01  -1.77934400103029e+01  -7.10027840612388e+01  -5.52306359834400e-03
+          34   -7.95193122012085e+01  -1.82945617465938e+01  -7.10738724906417e+01  -7.53274377097799e-03
+          35   -7.95456435684097e+01  -1.88067714151289e+01  -7.11126018407142e+01  -9.88563911743058e-03
+          36   -7.95698083833584e+01  -1.93257650785302e+01  -7.11369027661624e+01  -8.75129364932097e-03
+          37   -7.95750711681834e+01  -1.98229872180052e+01  -7.11208503260021e+01  -1.12446055890894e-02
+          38   -7.95430111116772e+01  -2.02994307120445e+01  -7.10583575344939e+01  -1.38609824671236e-02
+          39   -7.94670479356857e+01  -2.07152304720701e+01  -7.09971881178574e+01  -1.63702900787457e-02
+          40   -7.93807736222712e+01  -2.11259474666094e+01  -7.09120853866412e+01  -1.90757245251236e-02
+          41   -7.92755212624836e+01  -2.15107618445942e+01  -7.08156435033822e+01  -1.55882674373029e-02
+          42   -7.91460047142403e+01  -2.18428286128951e+01  -7.06911202576553e+01  -1.77569832658070e-02
+          43   -7.89775657496201e+01  -2.21567182087489e+01  -7.05373879809944e+01  -1.99771039165729e-02
+          44   -7.87801875242497e+01  -2.24240020739615e+01  -7.03981116729495e+01  -2.20552002981896e-02
+          45   -7.85156255227327e+01  -2.26818939206881e+01  -7.01794153387374e+01  -2.42744843005457e-02
+          46   -7.82185237393285e+01  -2.29435665009817e+01  -6.99507387425548e+01  -1.98981818359767e-02
+          47   -7.78788160862205e+01  -2.31600972190309e+01  -6.97460905108838e+01  -2.21566696088788e-02
+          48   -7.75134108019632e+01  -2.33113976529155e+01  -6.94641989662381e+01  -2.43188957125306e-02
+          49   -7.71113374726931e+01  -2.34201339088160e+01  -6.91506180468421e+01  -2.66431718698520e-02
+          50   -7.66577728169156e+01  -2.34954562829510e+01  -6.88337251380315e+01  -2.93003095437159e-02
+          51   -7.61226641771500e+01  -2.35179835479292e+01  -6.85076790873814e+01  -2.49031976021277e-02
+          52   -7.55811518418368e+01  -2.35646366863039e+01  -6.81740731192580e+01  -2.85519327957341e-02
+          53   -7.50080281985969e+01  -2.35905531754242e+01  -6.78300760720421e+01  -3.29350567362122e-02
+          54   -7.44231611175084e+01  -2.36712493846632e+01  -6.74627181390070e+01  -3.86747759387915e-02
+          55   -7.38697888025809e+01  -2.37274282337003e+01  -6.70795337694135e+01  -4.48522228446294e-02
+          56   -7.33015682615687e+01  -2.37161656509555e+01  -6.67110944521309e+01  -4.08704760711679e-02
+          57   -7.27110051661024e+01  -2.37026525030995e+01  -6.63232914288984e+01  -4.77234888311546e-02
+          58   -7.21351742409856e+01  -2.36402598789781e+01  -6.58959581848065e+01  -5.51765825784007e-02
+          59   -7.15583953974274e+01  -2.35843257299716e+01  -6.54813002229606e+01  -6.34738914136655e-02
+          60   -7.10047283090522e+01  -2.35229128230982e+01  -6.50724657972768e+01  -7.22772541804379e-02
+          61   -7.04203757246814e+01  -2.34585004349292e+01  -6.46385473912623e+01  -6.72577839990347e-02
+          62   -6.98468086334775e+01  -2.34276565775368e+01  -6.42211589936208e+01  -7.73126841544512e-02
+          63   -6.92335362702371e+01  -2.33612672856690e+01  -6.37877361252308e+01  -8.86991561677063e-02
+          64   -6.86025284288060e+01  -2.33553092653323e+01  -6.33618680064748e+01  -1.01597755912713e-01
+          65   -6.80148583288111e+01  -2.33762365171712e+01  -6.29751706712552e+01  -1.14554332054612e-01
+          66   -6.74565458902288e+01  -2.34299464864315e+01  -6.26387023960576e+01  -1.05910987483914e-01
+          67   -6.69335102043690e+01  -2.35002440659837e+01  -6.23203516563140e+01  -1.17754462600296e-01
+          68   -6.64509719975282e+01  -2.36158987794251e+01  -6.19840359649926e+01  -1.30037085121813e-01
+          69   -6.60148788557121e+01  -2.36989989555769e+01  -6.16934577035137e+01  -1.41377628809055e-01
+          70   -6.56196087841412e+01  -2.37880342540759e+01  -6.13797164323687e+01  -1.52779755194301e-01
+          71   -6.52393466431567e+01  -2.39335192730830e+01  -6.10627446117622e+01  -1.38941501496477e-01
+          72   -6.48834655563669e+01  -2.41311017656172e+01  -6.07452730339979e+01  -1.50272133914318e-01
+          73   -6.45939790481720e+01  -2.43467938139456e+01  -6.04476414417603e+01  -1.60706487209800e-01
+          74   -6.43103875793584e+01  -2.46135639992080e+01  -6.01642158283407e+01  -1.71580311780971e-01
+          75   -6.40475393600944e+01  -2.49019858314693e+01  -5.98480474465264e+01  -1.83081777250875e-01
+          76   -6.37530243371842e+01  -2.51537799722750e+01  -5.95448006191775e+01  -1.67096853271134e-01
+          77   -6.34538787727849e+01  -2.54471980093916e+01  -5.93088802838896e+01  -1.78153872398082e-01
+          78   -6.32069237614426e+01  -2.57648792093630e+01  -5.90784012995470e+01  -1.88748060532055e-01
+          79   -6.29854658708848e+01  -2.61073479154134e+01  -5.88574945707374e+01  -1.99308894470108e-01
+          80   -6.27353306963373e+01  -2.64572996099263e+01  -5.86553638359334e+01  -2.10599434908961e-01
+          81   -6.25135848273460e+01  -2.68067716961638e+01  -5.85028147000680e+01  -1.91601237672671e-01
+          82   -6.22690717039423e+01  -2.71231975983251e+01  -5.83669212244899e+01  -2.01415634947889e-01
+          83   -6.20400690999939e+01  -2.74984190016683e+01  -5.82766915511341e+01  -2.11215218509981e-01
+          84   -6.18095508530660e+01  -2.77878938417447e+01  -5.81316793278689e+01  -2.21206802058639e-01
+          85   -6.15893234742735e+01  -2.80182221045399e+01  -5.79378385693353e+01  -2.31293366096988e-01
+          86   -6.14096448857223e+01  -2.82431770762954e+01  -5.77493255790340e+01  -2.10855644619222e-01
+          87   -6.11997235326293e+01  -2.84953334431902e+01  -5.75486436172736e+01  -2.20908388660691e-01
+          88   -6.10018895780585e+01  -2.87186301839416e+01  -5.73177312970632e+01  -2.31080911122889e-01
+          89   -6.08024448886293e+01  -2.89859982611964e+01  -5.70932832404964e+01  -2.42005907673640e-01
+          90   -6.06447023620067e+01  -2.91757765166928e+01  -5.68637497346850e+01  -2.51397831768498e-01
+          91   -6.04765596483764e+01  -2.93810488872763e+01  -5.66623410965765e+01  -2.30789048120150e-01
+          92   -6.02906691108007e+01  -2.95200310893526e+01  -5.64801420752383e+01  -2.39110800038551e-01
+          93   -6.01217296807004e+01  -2.95996637304665e+01  -5.63529027353214e+01  -2.45550556453204e-01
+          94   -5.99347607980547e+01  -2.96436716650790e+01  -5.62019147273334e+01  -2.52346775985133e-01
+          95   -5.97484522181457e+01  -2.96087026920227e+01  -5.60401597412672e+01  -2.58340808817641e-01
+          96   -5.95682518368307e+01  -2.95562314613915e+01  -5.58999240999339e+01  -2.34414900915887e-01
+          97   -5.93440701473593e+01  -2.95243663784267e+01  -5.58070857400762e+01  -2.39912790172854e-01
+          98   -5.91110023095814e+01  -2.94804023989738e+01  -5.57465417300828e+01  -2.45009386123509e-01
+          99   -5.89033673036429e+01  -2.94302142051066e+01  -5.56835823360230e+01  -2.49643515293049e-01
+         100   -5.86485619099601e+01  -2.93995673453120e+01  -5.56408608953726e+01  -2.55253536537098e-01
diff --git a/namd/tests/library/035_opes_metad_biasfactor_inf/AutoDiff/test.restart.colvars.opes_metad1.kernels.dat b/namd/tests/library/035_opes_metad_biasfactor_inf/AutoDiff/test.restart.colvars.opes_metad1.kernels.dat
new file mode 100644
index 000000000..064fd46eb
--- /dev/null
+++ b/namd/tests/library/035_opes_metad_biasfactor_inf/AutoDiff/test.restart.colvars.opes_metad1.kernels.dat
@@ -0,0 +1,32 @@
+#! FIELDS time phi1 phi2 phi3 sigma_phi1 sigma_phi2 sigma_phi3 height logweight
+#! SET action OPES_METAD_kernels
+#! SET biasfactor inf
+#! SET epsilon 5.18923e-08
+#! SET kernel_cutoff 5.79208
+#! SET compression_threshold 1
+#! SET min_phi1 -180
+#! SET max_phi1 180
+#! SET min_phi2 -180
+#! SET max_phi2 180
+#! SET min_phi3 -180
+#! SET max_phi3 180
+                  0.0525       -60.78114278090117       -29.73253918791899       -54.20501916038214        15.83925270804968        15.83925270804968        15.83925270804968        2.611416085474934      -0.4092612156648084
+                   0.055       -62.82745660404719       -29.84592007943875       -53.47720004584681        15.73075725779572        15.73075725779572        15.73075725779572        2.861000389726548      -0.3386025536075162
+                  0.0575       -64.38057644042198       -29.38384474944489       -53.59216042942355        15.62556507063535        15.62556507063535        15.62556507063535        3.159437215060769      -0.2595084808989817
+                    0.06       -65.58834338718152       -27.88055148162396       -54.35489638243448        15.52440355398556        15.52440355398556        15.52440355398556        3.524527470129169      -0.1696414723770809
+                  0.0625       -67.06555942943999       -26.11344830845102       -55.74989645842546        15.42832237299322        15.42832237299322        15.42832237299322        3.897305803171389     -0.08772717355222096
+                   0.065       -68.49723820673451        -25.3727882741937       -57.51144795981897        15.33744555052883        15.33744555052883        15.33744555052883        4.173327984255195     -0.03702189950069468
+                  0.0675       -69.96613212811828       -25.74741374968298       -59.28746012705007        15.25103786508112        15.25103786508112        15.25103786508112        4.341374825897345     -0.01449372410295821
+     0.07000000000000001       -71.51022853375001       -26.42440400513097       -60.17700032035601        15.16822779714965        15.16822779714965        15.16822779714965        4.402049142388093     -0.01694843689679516
+                  0.0725       -72.52706013402393         -27.140729515916        -60.6822207246477        15.08864969833757        15.08864969833757        15.08864969833757        4.430615653186876     -0.02626056987913988
+                   0.075       -72.68519560322261       -28.01673269314244       -61.03126709180638        15.01214550906056        15.01214550906056        15.01214550906056        4.467805424765273     -0.03315142073937491
+                  0.0775       -72.04758457315884        -28.8660987693499       -61.05538516020785        14.93856826677564        14.93856826677564        14.93856826677564        4.521771297862242     -0.03588464876136289
+                    0.08       -71.26505322952063       -29.40774875656113       -60.36692109360663        14.86772540788077        14.86772540788077        14.86772540788077          4.5756972106237     -0.03829004092667308
+                  0.0825       -69.91332493710286        -29.9435188063312        -59.0813685636956        14.79936900997106        14.79936900997106        14.79936900997106        4.590924309623095     -0.04879245996040557
+     0.08500000000000001       -68.51071433688574       -31.02427081364913       -58.44105496751014        14.73329613993347        14.73329613993347        14.73329613993347        4.538342962886858       -0.073735587402915
+     0.08750000000000001       -67.33456156501803       -32.61867188434096       -58.16619745288377        14.66946743133503        14.66946743133503        14.66946743133503        4.418830264309325       -0.113447594883516
+                    0.09       -66.06398792096702       -34.33600970470776         -57.947576502747          14.608007482639          14.608007482639          14.608007482639        4.243744649515955      -0.1664719148280701
+                  0.0925        -64.7586278320906       -35.84534794156478       -57.66850173648621        14.54905952654805        14.54905952654805        14.54905952654805        4.056532435330074      -0.2237198833597165
+                   0.095       -63.65292918092651        -37.0241101179614       -57.08267212149025        14.49261310263183        14.49261310263183        14.49261310263183        3.893158010082688      -0.2764895832850263
+                  0.0975       -62.74945874550131       -37.70087507327676       -57.23715676995383         14.4381764998915         14.4381764998915         14.4381764998915        3.844305178086503      -0.3004070629277394
+                     0.1       -61.74991383443679       -37.77752698573597       -58.04181339506157        14.38526795044631        14.38526795044631        14.38526795044631        3.889149748230528      -0.2998230428752836
diff --git a/namd/tests/library/035_opes_metad_biasfactor_inf/AutoDiff/test.restart.colvars.out b/namd/tests/library/035_opes_metad_biasfactor_inf/AutoDiff/test.restart.colvars.out
new file mode 100644
index 000000000..d9976defd
--- /dev/null
+++ b/namd/tests/library/035_opes_metad_biasfactor_inf/AutoDiff/test.restart.colvars.out
@@ -0,0 +1,423 @@
+colvars: ----------------------------------------------------------------------
+colvars: Please cite Fiorin et al, Mol Phys 2013:
+colvars:   https://doi.org/10.1080/00268976.2013.813594
+colvars: as well as all other papers listed below for individual features used.
+colvars: This version was built with the C++11 standard or higher.
+colvars: Summary of compile-time features available in this build:
+colvars:   - SMP parallelism: enabled (num. threads = 4)
+colvars:   - Lepton custom functions: available
+colvars:   - Tcl interpreter: available
+colvars: Redefining the Tcl "cv" command to the new script interface.
+colvars: ----------------------------------------------------------------------
+colvars: Reading new configuration from file "opes.in":
+colvars: # units = "" [default]
+colvars: # smp = on [default]
+colvars: # colvarsTrajFrequency = 1
+colvars: # colvarsRestartFrequency = 10
+colvars: # scriptedColvarForces = off [default]
+colvars: # scriptingAfterBiases = off [default]
+colvars: # sourceTclFile = "" [default]
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new collective variable.
+colvars:   # name = "phi1"
+colvars:   Initializing a new "dihedral" component.
+colvars:     # name = "" [default]
+colvars:     # componentCoeff = 1 [default]
+colvars:     # componentExp = 1 [default]
+colvars:     # period = 360 [default]
+colvars:     # wrapAround = 0 [default]
+colvars:     # forceNoPBC = off [default]
+colvars:     # scalable = on [default]
+colvars:       Initializing atom group "group1".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "" [default]
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group1".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group1" defined with 1 atoms requested: total mass = 12.01, total charge = 0.5972.
+colvars:       Initializing atom group "group2".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "" [default]
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group2".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group2" defined with 1 atoms requested: total mass = 14.01, total charge = -0.4157.
+colvars:       Initializing atom group "group3".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "" [default]
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group3".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group3" defined with 1 atoms requested: total mass = 12.01, total charge = 0.0337.
+colvars:       Initializing atom group "group4".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "" [default]
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group4".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group4" defined with 1 atoms requested: total mass = 12.01, total charge = 0.5973.
+colvars:     # oneSiteSystemForce = off [default]
+colvars:     # oneSiteTotalForce = off [default]
+colvars:   All components initialized.
+colvars:   # timeStepFactor = 1 [default]
+colvars:   # width = 1 [default]
+colvars:   # lowerBoundary = -180 [default]
+colvars:   # upperBoundary = 180 [default]
+colvars:   # hardLowerBoundary = on [default]
+colvars:   # hardUpperBoundary = on [default]
+colvars:   # expandBoundaries = off [default]
+colvars:   # extendedLagrangian = off [default]
+colvars:   # outputValue = on [default]
+colvars:   # outputVelocity = off [default]
+colvars:   # outputTotalForce = off [default]
+colvars:   # outputAppliedForce = off [default]
+colvars:   # subtractAppliedForce = off [default]
+colvars:   # runAve = off [default]
+colvars:   # corrFunc = off [default]
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new collective variable.
+colvars:   # name = "phi2"
+colvars:   Initializing a new "dihedral" component.
+colvars:     # name = "" [default]
+colvars:     # componentCoeff = 1 [default]
+colvars:     # componentExp = 1 [default]
+colvars:     # period = 360 [default]
+colvars:     # wrapAround = 0 [default]
+colvars:     # forceNoPBC = off [default]
+colvars:     # scalable = on [default]
+colvars:       Initializing atom group "group1".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "" [default]
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group1".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group1" defined with 1 atoms requested: total mass = 12.01, total charge = 0.5973.
+colvars:       Initializing atom group "group2".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "" [default]
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group2".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group2" defined with 1 atoms requested: total mass = 14.01, total charge = -0.4157.
+colvars:       Initializing atom group "group3".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "" [default]
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group3".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group3" defined with 1 atoms requested: total mass = 12.01, total charge = 0.0337.
+colvars:       Initializing atom group "group4".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "" [default]
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group4".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group4" defined with 1 atoms requested: total mass = 12.01, total charge = 0.5973.
+colvars:     # oneSiteSystemForce = off [default]
+colvars:     # oneSiteTotalForce = off [default]
+colvars:   All components initialized.
+colvars:   # timeStepFactor = 1 [default]
+colvars:   # width = 5
+colvars:   # lowerBoundary = -180
+colvars:   # upperBoundary = 180
+colvars:   # hardLowerBoundary = off [default]
+colvars:   # hardUpperBoundary = off [default]
+colvars:   # expandBoundaries = off [default]
+colvars:   # extendedLagrangian = off [default]
+colvars:   # outputValue = on [default]
+colvars:   # outputVelocity = off [default]
+colvars:   # outputTotalForce = off [default]
+colvars:   # outputAppliedForce = off [default]
+colvars:   # subtractAppliedForce = off [default]
+colvars:   # runAve = off [default]
+colvars:   # corrFunc = off [default]
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new collective variable.
+colvars:   # name = "phi3"
+colvars:   Initializing a new "dihedral" component.
+colvars:     # name = "003"
+colvars:     # componentCoeff = 1 [default]
+colvars:     # componentExp = 1 [default]
+colvars:     # period = 360 [default]
+colvars:     # wrapAround = 0 [default]
+colvars:     # forceNoPBC = off [default]
+colvars:     # scalable = on [default]
+colvars:       Initializing atom group "group1".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "" [default]
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group1".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group1" defined with 1 atoms requested: total mass = 12.01, total charge = 0.5973.
+colvars:       Initializing atom group "group2".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "" [default]
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group2".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group2" defined with 1 atoms requested: total mass = 14.01, total charge = -0.4157.
+colvars:       Initializing atom group "group3".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "" [default]
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group3".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group3" defined with 1 atoms requested: total mass = 12.01, total charge = 0.0337.
+colvars:       Initializing atom group "group4".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "" [default]
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group4".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group4" defined with 1 atoms requested: total mass = 12.01, total charge = 0.5973.
+colvars:     # oneSiteSystemForce = off [default]
+colvars:     # oneSiteTotalForce = off [default]
+colvars:   All components initialized.
+colvars:   # timeStepFactor = 1 [default]
+colvars:   # width = 5
+colvars:   # lowerBoundary = -180
+colvars:   # upperBoundary = 180
+colvars:   # hardLowerBoundary = off [default]
+colvars:   # hardUpperBoundary = off [default]
+colvars:   # expandBoundaries = off [default]
+colvars:   # extendedLagrangian = off [default]
+colvars:   # outputValue = on [default]
+colvars:   # outputVelocity = off [default]
+colvars:   # outputTotalForce = off [default]
+colvars:   # outputAppliedForce = off [default]
+colvars:   # subtractAppliedForce = off [default]
+colvars:   # runAve = off [default]
+colvars:   # corrFunc = off [default]
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables initialized, 3 in total.
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new "opes_metad" instance.
+colvars:   # name = "opes_metad1" [default]
+colvars:   # colvars = { phi1, phi2, phi3 }
+colvars:   # stepZeroData = off [default]
+colvars:   # outputEnergy = on
+colvars:   # outputFreq = 10 [default]
+colvars:   # timeStepFactor = 1 [default]
+colvars:   # applyBias = on [default]
+colvars:   # newHillFrequency = 5
+colvars:   # barrier = 10
+colvars:   # explore = off [default]
+colvars:   # biasfactor = "inf"
+colvars:   # adaptiveSigma = off [default]
+colvars:   # gaussianSigma = { 25, 25, 25 }
+colvars:   # gaussianSigmaMin =  [default]
+colvars:   # epsilon = 5.18923e-08 [default]
+colvars:   # kernelCutoff = 5.79208 [default]
+colvars:   # compressionThreshold = 1 [default]
+colvars:   # neighborList = on
+colvars:   # neighborListNewHillReset = off [default]
+colvars:   # neighborListParameters =  [default]
+colvars:   # noZed = off [default]
+colvars:   # fixedGaussianSigma = off [default]
+colvars:   # recursiveMerge = on [default]
+colvars:   # calcWork = off [default]
+colvars:   # multipleReplicas = off [default]
+colvars:   # serial = off [default]
+colvars:   # pmf = on
+colvars:   # pmfColvars = { phi2, phi3 }
+colvars:   # pmfHistoryFrequency = 0 [default]
+colvars:   # printTrajectoryFrequency = 1
+colvars:   opes_metad1: temperature = 300
+colvars:   opes_metad1: beta = 1.67741
+colvars:   opes_metad1: depositing new kernels with newHillFrequency = 5
+colvars:   opes_metad1: expected barrier is 10
+colvars:   opes_metad1: using target distribution with biasfactor (gamma) = inf
+colvars:   opes_metad1: the equivalent bias temperature = inf
+colvars:   opes_metad1: kernels have initial gaussianSigma =  25 25 25
+colvars:   opes_metad1: kernels are truncated with kernelCutoff = 5.79208
+colvars:   opes_metad1: the value at cutoff is = 5.18923e-08
+colvars:   opes_metad1: regularization epsilon = 5.18923e-08
+colvars:   opes_metad1: kernels will be compressed when closer than compression_threshold = 1
+colvars:   opes_metad1 neighborList: using neighbor list for kernels, with parameters: 3 0.5
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables biases initialized, 1 in total.
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module (re)initialized.
+colvars: ----------------------------------------------------------------------
+colvars: Updating NAMD interface:
+colvars: updating atomic data (0 atoms).
+colvars: updating group data (10 scalable groups, 10 atoms in total).
+colvars: updating grid object data (0 grid objects in total).
+colvars: 
+colvars: SUMMARY OF COLVARS FEATURES USED SO FAR AND THEIR CITATIONS:
+colvars: 
+colvars: - Colvars module:
+colvars: - Colvars-NAMD interface:
+colvars: - Optimal rotation via flexible fitting:
+colvars: - dihedral colvar component:
+colvars:   Fiorin2013 https://doi.org/10.1080/00268976.2013.813594
+colvars: 
+colvars: - OPES:
+colvars:   Invernizzi2020 https://pubs.acs.org/doi/10.1021/acs.jpclett.0c00497
+colvars: 
+colvars: - NAMD engine:
+colvars: - Scalable center-of-mass computation (NAMD):
+colvars:   Phillips2020 https://doi.org/10.1063/5.0014475
+colvars: 
+colvars: updating target temperature (T = 300 K).
+colvars: Current simulation parameters: initial step = 0, integration timestep = 0.5
+colvars: Updating atomic parameters (masses, charges, etc).
+colvars: Re-initialized atom group for variable "phi1":0/0. 1 atoms: total mass = 12.01, total charge = 0.5972.
+colvars: Re-initialized atom group for variable "phi1":0/1. 1 atoms: total mass = 14.01, total charge = -0.4157.
+colvars: Re-initialized atom group for variable "phi1":0/2. 1 atoms: total mass = 12.01, total charge = 0.0337.
+colvars: Re-initialized atom group for variable "phi1":0/3. 1 atoms: total mass = 12.01, total charge = 0.5973.
+colvars: Re-initialized atom group for variable "phi2":0/0. 1 atoms: total mass = 12.01, total charge = 0.5973.
+colvars: Re-initialized atom group for variable "phi2":0/1. 1 atoms: total mass = 14.01, total charge = -0.4157.
+colvars: Re-initialized atom group for variable "phi2":0/2. 1 atoms: total mass = 12.01, total charge = 0.0337.
+colvars: Re-initialized atom group for variable "phi2":0/3. 1 atoms: total mass = 12.01, total charge = 0.5973.
+colvars: Re-initialized atom group for variable "phi3":0/0. 1 atoms: total mass = 12.01, total charge = 0.5973.
+colvars: Re-initialized atom group for variable "phi3":0/1. 1 atoms: total mass = 14.01, total charge = -0.4157.
+colvars: Re-initialized atom group for variable "phi3":0/2. 1 atoms: total mass = 12.01, total charge = 0.0337.
+colvars: Re-initialized atom group for variable "phi3":0/3. 1 atoms: total mass = 12.01, total charge = 0.5973.
+colvars: ----------------------------------------------------------------------
+colvars: Loading state from text file "test.colvars.state".
+colvars:   Restarting collective variable "phi1" from value: -58.6486
+colvars:   Restarting collective variable "phi2" from value: -29.3996
+colvars:   Restarting collective variable "phi3" from value: -55.6409
+colvars:   opes_metad1: temperature = 300
+colvars:   opes_metad1: beta = 1.67741
+colvars:   opes_metad1: depositing new kernels with newHillFrequency = 5
+colvars:   opes_metad1: expected barrier is 10
+colvars:   opes_metad1: using target distribution with biasfactor (gamma) = inf
+colvars:   opes_metad1: the equivalent bias temperature = inf
+colvars:   opes_metad1: kernels have initial gaussianSigma =  25 25 25
+colvars:   opes_metad1: kernels are truncated with kernelCutoff = 5.79208
+colvars:   opes_metad1: the value at cutoff is = 5.18923e-08
+colvars:   opes_metad1: regularization epsilon = 5.18923e-08
+colvars:   opes_metad1: kernels will be compressed when closer than compression_threshold = 1
+colvars:   opes_metad1 neighborList: using neighbor list for kernels, with parameters: 3 0.5
+colvars:   Restarted opes_metad bias "opes_metad1" with step number 100.
+colvars: ----------------------------------------------------------------------
+colvars: The restart output state file will be "test.restart.restart.colvars.state".
+colvars: The final output state file will be "test.restart.colvars.state".
+colvars: Updating NAMD interface:
+colvars: updating atomic data (0 atoms).
+colvars: updating group data (10 scalable groups, 10 atoms in total).
+colvars: updating grid object data (0 grid objects in total).
+colvars: updating target temperature (T = 300 K).
+colvars: Current simulation parameters: initial step = 100, integration timestep = 0.5
+colvars: Updating atomic parameters (masses, charges, etc).
+colvars: Re-initialized atom group for variable "phi1":0/0. 1 atoms: total mass = 12.01, total charge = 0.5972.
+colvars: Re-initialized atom group for variable "phi1":0/1. 1 atoms: total mass = 14.01, total charge = -0.4157.
+colvars: Re-initialized atom group for variable "phi1":0/2. 1 atoms: total mass = 12.01, total charge = 0.0337.
+colvars: Re-initialized atom group for variable "phi1":0/3. 1 atoms: total mass = 12.01, total charge = 0.5973.
+colvars: Re-initialized atom group for variable "phi2":0/0. 1 atoms: total mass = 12.01, total charge = 0.5973.
+colvars: Re-initialized atom group for variable "phi2":0/1. 1 atoms: total mass = 14.01, total charge = -0.4157.
+colvars: Re-initialized atom group for variable "phi2":0/2. 1 atoms: total mass = 12.01, total charge = 0.0337.
+colvars: Re-initialized atom group for variable "phi2":0/3. 1 atoms: total mass = 12.01, total charge = 0.5973.
+colvars: Re-initialized atom group for variable "phi3":0/0. 1 atoms: total mass = 12.01, total charge = 0.5973.
+colvars: Re-initialized atom group for variable "phi3":0/1. 1 atoms: total mass = 14.01, total charge = -0.4157.
+colvars: Re-initialized atom group for variable "phi3":0/2. 1 atoms: total mass = 12.01, total charge = 0.0337.
+colvars: Re-initialized atom group for variable "phi3":0/3. 1 atoms: total mass = 12.01, total charge = 0.5973.
+colvars: The restart output state file will be "test.restart.restart.colvars.state".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.colvars.traj".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.colvars.traj".
+colvars: Saving collective variables state to "test.restart.restart.colvars.state".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.colvars.traj".
+colvars: Saving collective variables state to "test.restart.restart.colvars.state".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.colvars.traj".
+colvars: Saving collective variables state to "test.restart.restart.colvars.state".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.colvars.traj".
+colvars: Saving collective variables state to "test.restart.restart.colvars.state".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.colvars.traj".
+colvars: Saving collective variables state to "test.restart.restart.colvars.state".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.colvars.traj".
+colvars: Saving collective variables state to "test.restart.restart.colvars.state".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.colvars.traj".
+colvars: Saving collective variables state to "test.restart.restart.colvars.state".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.colvars.traj".
+colvars: Saving collective variables state to "test.restart.restart.colvars.state".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.colvars.traj".
+colvars: Saving collective variables state to "test.restart.restart.colvars.state".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.colvars.traj".
+colvars: Saving collective variables state to "test.restart.restart.colvars.state".
+colvars: Saving collective variables state to "test.restart.colvars.state".
diff --git a/namd/tests/library/035_opes_metad_biasfactor_inf/AutoDiff/test.restart.colvars.state.stripped b/namd/tests/library/035_opes_metad_biasfactor_inf/AutoDiff/test.restart.colvars.state.stripped
new file mode 100644
index 000000000..446039f3f
--- /dev/null
+++ b/namd/tests/library/035_opes_metad_biasfactor_inf/AutoDiff/test.restart.colvars.state.stripped
@@ -0,0 +1,691 @@
+configuration {
+  step          200
+  dt 5.000000e-01
+}
+
+colvar {
+  name phi1
+  x      -61.749913834437
+}
+
+colvar {
+  name phi2
+  x      -37.777526985736
+}
+
+colvar {
+  name phi3
+  x      -58.041813395062
+}
+
+opes_metad {
+  configuration {
+    step 200
+    name opes_metad1
+  }
+
+opes_metad_opes_metad1
+biasfactor                   inf
+epsilon  5.18922508667463e-08
+kernel_cutoff  5.79208017327940e+00
+compression_threshold  1.00000000000000e+00
+zed  3.73063500156145e+00
+sum_weights  3.23036515183565e+01
+sum_weights2  2.87098244251337e+01
+counter                    41
+num_hills                     1
+hills {
+{ 0 -6.92243399145843e+01 -2.73175408409316e+01 -6.06088686216143e+01 1.69584903038182e+01 1.69232741218129e+01 1.67954916913661e+01 1.20513139286322e+02 }
+}
+
+probability_grid
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+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+}
+
diff --git a/namd/tests/library/035_opes_metad_biasfactor_inf/AutoDiff/test.restart.colvars.traj b/namd/tests/library/035_opes_metad_biasfactor_inf/AutoDiff/test.restart.colvars.traj
new file mode 100644
index 000000000..7076c0a02
--- /dev/null
+++ b/namd/tests/library/035_opes_metad_biasfactor_inf/AutoDiff/test.restart.colvars.traj
@@ -0,0 +1,102 @@
+# step         phi1                   phi2                   phi3                   E_opes_metad1        
+         100   -5.86485619099601e+01  -2.93995673453120e+01  -5.56408608953726e+01  -2.55253536537098e-01
+         101   -5.90075919175479e+01  -2.94600925200377e+01  -5.53101828509579e+01  -2.54138937802672e-01
+         102   -5.94021365947043e+01  -2.95222093672813e+01  -5.50097307614085e+01  -2.52217865280905e-01
+         103   -5.98177321019133e+01  -2.95902449276360e+01  -5.47235494405005e+01  -2.50130699357557e-01
+         104   -6.02725464285986e+01  -2.96808352446557e+01  -5.44323538598579e+01  -2.48140832085107e-01
+         105   -6.07811427809012e+01  -2.97325391879190e+01  -5.42050191603822e+01  -2.43984061325444e-01
+         106   -6.12697927263939e+01  -2.97948037252132e+01  -5.40041013333225e+01  -2.13887960267444e-01
+         107   -6.17145667725173e+01  -2.98822823838543e+01  -5.38107599253542e+01  -2.11708493564941e-01
+         108   -6.21084132605815e+01  -2.98945936451553e+01  -5.36262919249611e+01  -2.09538474298236e-01
+         109   -6.24616125604354e+01  -2.98973730622865e+01  -5.35205497911362e+01  -2.06611827420661e-01
+         110   -6.28274566040472e+01  -2.98459200794387e+01  -5.34772000458468e+01  -2.01860384131758e-01
+         111   -6.32146515011694e+01  -2.98126605631608e+01  -5.34664141167860e+01  -1.74616059152731e-01
+         112   -6.35753553801326e+01  -2.97659056946399e+01  -5.34523305381592e+01  -1.70134116332637e-01
+         113   -6.38694365110513e+01  -2.96666305394696e+01  -5.34938930016196e+01  -1.64976296139291e-01
+         114   -6.41313091117755e+01  -2.95170483396559e+01  -5.35241598066197e+01  -1.59947670153106e-01
+         115   -6.43805764404220e+01  -2.93838447494449e+01  -5.35921604294236e+01  -1.54707875299835e-01
+         116   -6.46296937044001e+01  -2.91876667951118e+01  -5.37095833691919e+01  -1.31037229488695e-01
+         117   -6.48332756890490e+01  -2.89203327612867e+01  -5.38013389228583e+01  -1.25073305619219e-01
+         118   -6.50474875651703e+01  -2.86254294177292e+01  -5.39497662303615e+01  -1.18068611407820e-01
+         119   -6.53141422821141e+01  -2.82509018419563e+01  -5.41533897255094e+01  -1.09372748074293e-01
+         120   -6.55883433871815e+01  -2.78805514816240e+01  -5.43548963824345e+01  -1.01133002140343e-01
+         121   -6.58860658853079e+01  -2.75263151324837e+01  -5.46369076976918e+01  -8.10322340663596e-02
+         122   -6.61613122463683e+01  -2.71541418726957e+01  -5.49146992436640e+01  -7.30902080334974e-02
+         123   -6.64755712584921e+01  -2.67970385230285e+01  -5.52127215054498e+01  -6.52640932734817e-02
+         124   -6.67827942987282e+01  -2.64368683515832e+01  -5.54723285739194e+01  -5.85002839334736e-02
+         125   -6.70655594294400e+01  -2.61134483084510e+01  -5.57498964584255e+01  -5.22991949215223e-02
+         126   -6.73661635097040e+01  -2.58990304149734e+01  -5.60427339191121e+01  -4.10107889560508e-02
+         127   -6.76428226107486e+01  -2.56919856104327e+01  -5.63367175251780e+01  -3.62006398868142e-02
+         128   -6.79140379758653e+01  -2.55284232166882e+01  -5.66969037041462e+01  -3.12424795298293e-02
+         129   -6.81938100919362e+01  -2.54294971659522e+01  -5.70954245979827e+01  -2.64843687051640e-02
+         130   -6.84972382067345e+01  -2.53727882741937e+01  -5.75114479598190e+01  -2.20708756472047e-02
+         131   -6.87701530529256e+01  -2.53571508516147e+01  -5.79165143321389e+01  -1.60877802556886e-02
+         132   -6.90267408062495e+01  -2.53988318387206e+01  -5.82951342067697e+01  -1.33140340441516e-02
+         133   -6.92895781493119e+01  -2.54896829190356e+01  -5.86415445789738e+01  -1.12247836180344e-02
+         134   -6.96246118265689e+01  -2.56095342908970e+01  -5.89890894473237e+01  -9.56764760911791e-03
+         135   -6.99661321281182e+01  -2.57474137496830e+01  -5.92874601270501e+01  -8.64053942816395e-03
+         136   -7.03257151309512e+01  -2.59009046083112e+01  -5.95513042759702e+01  -7.43473332847816e-03
+         137   -7.06648032250460e+01  -2.60448197415715e+01  -5.97605538480640e+01  -7.68299859574931e-03
+         138   -7.09742729809527e+01  -2.61861290413729e+01  -5.99092394617565e+01  -8.37162185839484e-03
+         139   -7.12432467637475e+01  -2.62930346980281e+01  -6.00540356592144e+01  -9.06381318357441e-03
+         140   -7.15102285337500e+01  -2.64244040051310e+01  -6.01770003203560e+01  -1.01039343796135e-02
+         141   -7.17656502647506e+01  -2.65644467191510e+01  -6.02931272291847e+01  -1.02566807467975e-02
+         142   -7.20080598698395e+01  -2.66914693366744e+01  -6.03945794744473e+01  -1.15496950537301e-02
+         143   -7.22172429000058e+01  -2.68356253080403e+01  -6.04843553814402e+01  -1.29540545462628e-02
+         144   -7.24039921362365e+01  -2.69740798557126e+01  -6.06157403739939e+01  -1.42735288410603e-02
+         145   -7.25270601340239e+01  -2.71407295159160e+01  -6.06822207246477e+01  -1.56554304356093e-02
+         146   -7.26220576330524e+01  -2.73452852799870e+01  -6.07619576327035e+01  -1.55714111315082e-02
+         147   -7.26789044494617e+01  -2.75426967253223e+01  -6.08849271584865e+01  -1.68361338735982e-02
+         148   -7.27151738624134e+01  -2.77094771907554e+01  -6.09450849361096e+01  -1.79800513248106e-02
+         149   -7.27207317330625e+01  -2.78654524435895e+01  -6.09861412481132e+01  -1.89732836541278e-02
+         150   -7.26851956032226e+01  -2.80167326931425e+01  -6.10312670918065e+01  -1.97634614791499e-02
+         151   -7.25702247494655e+01  -2.81378679874740e+01  -6.10730579293802e+01  -1.81001120019880e-02
+         152   -7.24551869208468e+01  -2.82983270076216e+01  -6.11042206108026e+01  -1.86585802063409e-02
+         153   -7.23172961568391e+01  -2.84507320389264e+01  -6.11212159186744e+01  -1.91466807889314e-02
+         154   -7.21656988849828e+01  -2.86662716822344e+01  -6.11038561251957e+01  -2.01883293009287e-02
+         155   -7.20475845731589e+01  -2.88660987693499e+01  -6.10553851602079e+01  -2.13928953170224e-02
+         156   -7.19173920694252e+01  -2.90072135029432e+01  -6.10031684370830e+01  -2.01524663323054e-02
+         157   -7.17571114280631e+01  -2.91459006643210e+01  -6.09061147207434e+01  -2.08992443445022e-02
+         158   -7.15987442227370e+01  -2.92356987773350e+01  -6.07435329956713e+01  -2.14232666094810e-02
+         159   -7.14283475999475e+01  -2.93241658972549e+01  -6.05658590628933e+01  -2.20491292150303e-02
+         160   -7.12650532295207e+01  -2.94077487565612e+01  -6.03669210936067e+01  -2.28268874157349e-02
+         161   -7.10549760346195e+01  -2.94843511933163e+01  -6.01188532090627e+01  -2.16545515316726e-02
+         162   -7.08323552484704e+01  -2.95900913846121e+01  -5.98689646341102e+01  -2.29983682660055e-02
+         163   -7.05473560480627e+01  -2.96603357972667e+01  -5.95913943287928e+01  -2.43087252905569e-02
+         164   -7.02209698137606e+01  -2.97884939420848e+01  -5.93170981984840e+01  -2.64680690892834e-02
+         165   -6.99133249371029e+01  -2.99435188063312e+01  -5.90813685636957e+01  -2.90879811903527e-02
+         166   -6.96092045596817e+01  -3.01341149132633e+01  -5.89049653711116e+01  -2.95041301487303e-02
+         167   -6.93119879049687e+01  -3.03380888094786e+01  -5.87608105007263e+01  -3.26912310164493e-02
+         168   -6.90282919840147e+01  -3.05854899394970e+01  -5.86144750086928e+01  -3.66281095838274e-02
+         169   -6.87635032638787e+01  -3.08048943051488e+01  -5.85319792054388e+01  -4.01622478597147e-02
+         170   -6.85107143368858e+01  -3.10242708136491e+01  -5.84410549675101e+01  -4.39580087000347e-02
+         171   -6.82487053419283e+01  -3.12859138168599e+01  -5.83612659292779e+01  -4.47231134166875e-02
+         172   -6.79903215618904e+01  -3.15867581905582e+01  -5.82940688053681e+01  -4.97689908709290e-02
+         173   -6.77772980219475e+01  -3.19012540981578e+01  -5.82527780194987e+01  -5.49571321824428e-02
+         174   -6.75528857900102e+01  -3.22558187210453e+01  -5.82301479245614e+01  -6.09421284835018e-02
+         175   -6.73345615650180e+01  -3.26186718843409e+01  -5.81661974528838e+01  -6.76326118572499e-02
+         176   -6.70727347336197e+01  -3.29307930933750e+01  -5.81050089876636e+01  -6.86611524589969e-02
+         177   -6.67933413472275e+01  -3.32681624488029e+01  -5.80902413264827e+01  -7.55287543358616e-02
+         178   -6.65519924799458e+01  -3.36170388840391e+01  -5.80558266511768e+01  -8.28356580829886e-02
+         179   -6.63261470413613e+01  -3.39765859244718e+01  -5.80068102470919e+01  -9.06753216419651e-02
+         180   -6.60639879209670e+01  -3.43360097047077e+01  -5.79475765027470e+01  -9.92434472697311e-02
+         181   -6.58209463925905e+01  -3.46833976041380e+01  -5.79184159603975e+01  -9.99965219302805e-02
+         182   -6.55481299928126e+01  -3.49907347671157e+01  -5.78835224896592e+01  -1.08041227829854e-01
+         183   -6.52844135827981e+01  -3.53464949564462e+01  -5.78775867511486e+01  -1.17088579384429e-01
+         184   -6.50184222102865e+01  -3.56221884828614e+01  -5.78026560043354e+01  -1.25433988564580e-01
+         185   -6.47586278320906e+01  -3.58453479415647e+01  -5.76685017364862e+01  -1.33372241620042e-01
+         186   -6.45391030022662e+01  -3.60669816311057e+01  -5.75462315583807e+01  -1.31432537544998e-01
+         187   -6.42928614919698e+01  -3.63167762010773e+01  -5.74237715129852e+01  -1.39939663515054e-01
+         188   -6.40613898252403e+01  -3.65426013325734e+01  -5.72813902325662e+01  -1.48212591317592e-01
+         189   -6.38335574191697e+01  -3.68157733441994e+01  -5.71725093096000e+01  -1.57452979324815e-01
+         190   -6.36529291809264e+01  -3.70241101179614e+01  -5.70826721214902e+01  -1.64831283449326e-01
+         191   -6.34700598074298e+01  -3.72565600223915e+01  -5.70461955234575e+01  -1.61358051691643e-01
+         192   -6.32777977715302e+01  -3.74343735414811e+01  -5.70412894667955e+01  -1.67655826354249e-01
+         193   -6.31069304023592e+01  -3.75658589282449e+01  -5.71089371927308e+01  -1.72233219235957e-01
+         194   -6.29247097137407e+01  -3.76699781890034e+01  -5.71700130909558e+01  -1.76505692919639e-01
+         195   -6.27494587455013e+01  -3.77008750732767e+01  -5.72371567699538e+01  -1.79089863535930e-01
+         196   -6.25841182792615e+01  -3.77147848622167e+01  -5.73360100477835e+01  -1.69531257433214e-01
+         197   -6.23794031010222e+01  -3.77431330728182e+01  -5.74963280480007e+01  -1.71925196544658e-01
+         198   -6.21686787998419e+01  -3.77531839818801e+01  -5.76863987877776e+01  -1.73967342097329e-01
+         199   -6.19825210659797e+01  -3.77572910719784e+01  -5.78610684043911e+01  -1.75768663434610e-01
+         200   -6.17499138344367e+01  -3.77775269857359e+01  -5.80418133950616e+01  -1.78741695718312e-01
diff --git a/namd/tests/library/035_opes_metad_biasfactor_inf/namd-version.txt b/namd/tests/library/035_opes_metad_biasfactor_inf/namd-version.txt
new file mode 100644
index 000000000..e1d311c69
--- /dev/null
+++ b/namd/tests/library/035_opes_metad_biasfactor_inf/namd-version.txt
@@ -0,0 +1,3 @@
+Info: NAMD 3.1alpha2 for Linux-x86_64-multicore
+colvars: Initializing the collective variables module, version 2024-06-04.
+colvars: Using NAMD interface, version "2023-12-05".
diff --git a/namd/tests/library/035_opes_metad_biasfactor_inf/opes.in b/namd/tests/library/035_opes_metad_biasfactor_inf/opes.in
new file mode 100644
index 000000000..bcf61e707
--- /dev/null
+++ b/namd/tests/library/035_opes_metad_biasfactor_inf/opes.in
@@ -0,0 +1,54 @@
+colvarsTrajFrequency 1
+colvarsRestartFrequency 10
+
+colvar {
+    name phi1
+
+    dihedral {
+        group1 {atomNumbers {5}}
+        group2 {atomNumbers {7}}
+        group3 {atomNumbers {9}}
+        group4 {atomNumbers {15}}
+    }
+}
+
+colvar {
+    name phi2
+    lowerBoundary -180
+    upperBoundary 180
+    width 5.0
+    dihedral {
+        group1 {atomNumbers {15}}
+        group2 {atomNumbers {17}}
+        group3 {atomNumbers {19}}
+        group4 {atomNumbers {25}}
+    }
+}
+
+colvar {
+    name phi3
+    lowerBoundary -180
+    upperBoundary 180
+    width 5.0
+    dihedral {
+        name 003
+        group1 {atomNumbers {25}}
+        group2 {atomNumbers {27}}
+        group3 {atomNumbers {29}}
+        group4 {atomNumbers {35}}
+    }
+}
+
+opes_metad {
+    colvars phi1 phi2 phi3
+    newHillFrequency 5
+    barrier 10.0
+    biasfactor inf
+#    adaptiveSigma on
+    gaussianSigma 25.0 25.0 25.0
+    neighborList on
+    printTrajectoryFrequency 1
+    pmf on
+    pmfColvars phi2 phi3
+    outputEnergy on
+}
diff --git a/namd/tests/library/035_opes_metad_biasfactor_inf/test.namd b/namd/tests/library/035_opes_metad_biasfactor_inf/test.namd
new file mode 100644
index 000000000..0e4ac08ca
--- /dev/null
+++ b/namd/tests/library/035_opes_metad_biasfactor_inf/test.namd
@@ -0,0 +1,46 @@
+seed 1
+timestep            0.5
+
+parmfile            ../Common/trialanine.parm7
+coordinates         ../Common/../Common/trialanine_initial.pdb
+bincoordinates      ../Common/trialanine_string-15.coor
+temperature         300
+
+outputname          test
+outputenergies      1
+outputtiming        1000
+restartfreq         500000
+
+## SIMULATION PARAMETERS                                  
+# AMBER FF settings
+amber               on
+rigidBonds          water
+useSettle           on
+rigidTolerance      1.0e-8
+rigidIterations     100
+cutoff              9.0
+pairlistdist        11.0
+switching           off
+exclude             scaled1-4
+readexclusions      yes
+1-4scaling          0.83333333
+scnb                2.0
+zeromomentum        on
+ljcorrection        off
+watermodel          tip3
+
+nonbondedFreq       1 
+fullElectFrequency  1 
+stepspercycle       10
+splitpatch          hydrogen
+hgroupcutoff        2.8
+
+colvars             on
+colvarsConfig       opes.in
+
+langevin            on
+langevinDamping     10.0
+langevinTemp        300.0
+
+firsttimestep       0
+run                 100
diff --git a/namd/tests/library/035_opes_metad_biasfactor_inf/test.restart.namd b/namd/tests/library/035_opes_metad_biasfactor_inf/test.restart.namd
new file mode 100644
index 000000000..4b0ebf26d
--- /dev/null
+++ b/namd/tests/library/035_opes_metad_biasfactor_inf/test.restart.namd
@@ -0,0 +1,47 @@
+seed 1
+timestep            0.5
+
+parmfile            ../Common/trialanine.parm7
+coordinates         ../Common/../Common/trialanine_initial.pdb
+bincoordinates      test.coor
+temperature         300
+
+outputname          test.restart
+outputenergies      1000
+outputtiming        1000
+restartfreq         500000
+
+## SIMULATION PARAMETERS                                  
+# AMBER FF settings
+amber               on
+rigidBonds          water
+useSettle           on
+rigidTolerance      1.0e-8
+rigidIterations     100
+cutoff              9.0
+pairlistdist        11.0
+switching           off
+exclude             scaled1-4
+readexclusions      yes
+1-4scaling          0.83333333
+scnb                2.0
+zeromomentum        on
+ljcorrection        off
+watermodel          tip3
+
+nonbondedFreq       1 
+fullElectFrequency  1 
+stepspercycle       10
+splitpatch          hydrogen
+hgroupcutoff        2.8
+
+colvars             on
+colvarsConfig       opes.in
+colvarsInput        test.colvars.state
+
+langevin            on
+langevinDamping     10.0
+langevinTemp        300.0
+
+firsttimestep       0
+run                 100
diff --git a/namd/tests/library/035_opes_metad_change_barrier/AutoDiff/test.colvars.opes_metad1.kernels.dat b/namd/tests/library/035_opes_metad_change_barrier/AutoDiff/test.colvars.opes_metad1.kernels.dat
new file mode 100644
index 000000000..38d7408bf
--- /dev/null
+++ b/namd/tests/library/035_opes_metad_change_barrier/AutoDiff/test.colvars.opes_metad1.kernels.dat
@@ -0,0 +1,23 @@
+#! FIELDS time phi1 phi2 phi3 sigma_phi1 sigma_phi2 sigma_phi3 height logweight
+#! SET action OPES_METAD_kernels
+#! SET biasfactor 16.7741
+#! SET epsilon 1.79174e-08
+#! SET kernel_cutoff 5.97285
+#! SET compression_threshold 1
+#! SET min_phi1 -180
+#! SET max_phi1 180
+#! SET min_phi2 -180
+#! SET max_phi2 180
+#! SET min_phi3 -180
+#! SET max_phi3 180
+                   0.025       -76.58744626107149       -23.30671500550377       -68.75805751170617        1.847167072980928        2.910039991375128       0.9771469097126081     5.70999082379568e-08       -16.77409636684814
+                  0.0275       -73.58706742015279        -23.3531153528643       -66.42356880093747        1.764240859560119        2.787216051915922        0.939917231323758      0.02470202673173407       -3.924404434217511
+                    0.03       -69.59070460317881       -22.44924778322912       -60.26569517477735        1.739413480388137        2.686825817931452       0.9970939146199475    6.436088375472805e-08       -16.77409636684814
+                  0.0325       -65.11466737415695       -21.29953138547756       -51.06632690129604        1.785902788127245        2.589014987741302         1.31318330061644    4.939496451570348e-08       -16.77409636684814
+                   0.035       -61.45801111126041       -20.98276108949115       -43.16295013568853        1.893411539821472        2.498429152762912        1.799693558761048    3.522814604683859e-08       -16.77409636684814
+                  0.0375       -58.83719596728071       -21.76267840321681       -36.38030131703694        2.021929875597353         2.41741737292595        2.316902119559312    2.942434822807255e-08       -16.66879487273983
+                    0.04       -56.63448149946854       -23.46439000016036       -31.07074029686191        2.148846033438606        2.348629562069526        2.800690735079555    2.421394075084579e-07       -14.33945791914012
+                  0.0425       -54.80476342561752       -25.86849644215611       -28.18152708331704        2.264113625046132        2.296903890046116        3.194586236964692    1.103647706359074e-05       -10.35843641713149
+                   0.045       -53.53917548478331       -28.60919179081336       -27.70140337495014        2.359202184203804         2.26478846723743        3.468749877318823    0.0006754040685572726       -6.134935042815234
+                  0.0475        -52.7885494880809       -31.24194464959154       -29.94974580933913        2.367908061821014         2.19809133942232        3.524788826117248      0.03340041153316665       -2.244104975718999
+                    0.05        -52.3213129663781       -33.61819017614466       -34.34752580178652        2.226328380740686        2.034750254659613        3.284504624382092       0.4410938670148924        0.127110367561597
diff --git a/namd/tests/library/035_opes_metad_change_barrier/AutoDiff/test.colvars.out b/namd/tests/library/035_opes_metad_change_barrier/AutoDiff/test.colvars.out
new file mode 100644
index 000000000..096af7996
--- /dev/null
+++ b/namd/tests/library/035_opes_metad_change_barrier/AutoDiff/test.colvars.out
@@ -0,0 +1,409 @@
+colvars: ----------------------------------------------------------------------
+colvars: Please cite Fiorin et al, Mol Phys 2013:
+colvars:   https://doi.org/10.1080/00268976.2013.813594
+colvars: as well as all other papers listed below for individual features used.
+colvars: This version was built with the C++11 standard or higher.
+colvars: Summary of compile-time features available in this build:
+colvars:   - SMP parallelism: enabled (num. threads = 4)
+colvars:   - Lepton custom functions: available
+colvars:   - Tcl interpreter: available
+colvars: Redefining the Tcl "cv" command to the new script interface.
+colvars: ----------------------------------------------------------------------
+colvars: Reading new configuration from file "opes.in":
+colvars: # units = "" [default]
+colvars: # smp = on [default]
+colvars: # colvarsTrajFrequency = 1
+colvars: # colvarsRestartFrequency = 10
+colvars: # scriptedColvarForces = off [default]
+colvars: # scriptingAfterBiases = off [default]
+colvars: # sourceTclFile = "" [default]
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new collective variable.
+colvars:   # name = "phi1"
+colvars:   Initializing a new "dihedral" component.
+colvars:     # name = "" [default]
+colvars:     # componentCoeff = 1 [default]
+colvars:     # componentExp = 1 [default]
+colvars:     # period = 360 [default]
+colvars:     # wrapAround = 0 [default]
+colvars:     # forceNoPBC = off [default]
+colvars:     # scalable = on [default]
+colvars:       Initializing atom group "group1".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "" [default]
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group1".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group1" defined with 1 atoms requested: total mass = 12.01, total charge = 0.5972.
+colvars:       Initializing atom group "group2".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "" [default]
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group2".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group2" defined with 1 atoms requested: total mass = 14.01, total charge = -0.4157.
+colvars:       Initializing atom group "group3".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "" [default]
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group3".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group3" defined with 1 atoms requested: total mass = 12.01, total charge = 0.0337.
+colvars:       Initializing atom group "group4".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "" [default]
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group4".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group4" defined with 1 atoms requested: total mass = 12.01, total charge = 0.5973.
+colvars:     # oneSiteSystemForce = off [default]
+colvars:     # oneSiteTotalForce = off [default]
+colvars:   All components initialized.
+colvars:   # timeStepFactor = 1 [default]
+colvars:   # width = 1 [default]
+colvars:   # lowerBoundary = -180 [default]
+colvars:   # upperBoundary = 180 [default]
+colvars:   # hardLowerBoundary = on [default]
+colvars:   # hardUpperBoundary = on [default]
+colvars:   # expandBoundaries = off [default]
+colvars:   # extendedLagrangian = off [default]
+colvars:   # outputValue = on [default]
+colvars:   # outputVelocity = off [default]
+colvars:   # outputTotalForce = off [default]
+colvars:   # outputAppliedForce = off [default]
+colvars:   # subtractAppliedForce = off [default]
+colvars:   # runAve = off [default]
+colvars:   # corrFunc = off [default]
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new collective variable.
+colvars:   # name = "phi2"
+colvars:   Initializing a new "dihedral" component.
+colvars:     # name = "" [default]
+colvars:     # componentCoeff = 1 [default]
+colvars:     # componentExp = 1 [default]
+colvars:     # period = 360 [default]
+colvars:     # wrapAround = 0 [default]
+colvars:     # forceNoPBC = off [default]
+colvars:     # scalable = on [default]
+colvars:       Initializing atom group "group1".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "" [default]
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group1".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group1" defined with 1 atoms requested: total mass = 12.01, total charge = 0.5973.
+colvars:       Initializing atom group "group2".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "" [default]
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group2".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group2" defined with 1 atoms requested: total mass = 14.01, total charge = -0.4157.
+colvars:       Initializing atom group "group3".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "" [default]
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group3".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group3" defined with 1 atoms requested: total mass = 12.01, total charge = 0.0337.
+colvars:       Initializing atom group "group4".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "" [default]
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group4".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group4" defined with 1 atoms requested: total mass = 12.01, total charge = 0.5973.
+colvars:     # oneSiteSystemForce = off [default]
+colvars:     # oneSiteTotalForce = off [default]
+colvars:   All components initialized.
+colvars:   # timeStepFactor = 1 [default]
+colvars:   # width = 5
+colvars:   # lowerBoundary = -180
+colvars:   # upperBoundary = 180
+colvars:   # hardLowerBoundary = off [default]
+colvars:   # hardUpperBoundary = off [default]
+colvars:   # expandBoundaries = off [default]
+colvars:   # extendedLagrangian = off [default]
+colvars:   # outputValue = on [default]
+colvars:   # outputVelocity = off [default]
+colvars:   # outputTotalForce = off [default]
+colvars:   # outputAppliedForce = off [default]
+colvars:   # subtractAppliedForce = off [default]
+colvars:   # runAve = off [default]
+colvars:   # corrFunc = off [default]
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new collective variable.
+colvars:   # name = "phi3"
+colvars:   Initializing a new "dihedral" component.
+colvars:     # name = "003"
+colvars:     # componentCoeff = 1 [default]
+colvars:     # componentExp = 1 [default]
+colvars:     # period = 360 [default]
+colvars:     # wrapAround = 0 [default]
+colvars:     # forceNoPBC = off [default]
+colvars:     # scalable = on [default]
+colvars:       Initializing atom group "group1".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "" [default]
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group1".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group1" defined with 1 atoms requested: total mass = 12.01, total charge = 0.5973.
+colvars:       Initializing atom group "group2".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "" [default]
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group2".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group2" defined with 1 atoms requested: total mass = 14.01, total charge = -0.4157.
+colvars:       Initializing atom group "group3".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "" [default]
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group3".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group3" defined with 1 atoms requested: total mass = 12.01, total charge = 0.0337.
+colvars:       Initializing atom group "group4".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "" [default]
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group4".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group4" defined with 1 atoms requested: total mass = 12.01, total charge = 0.5973.
+colvars:     # oneSiteSystemForce = off [default]
+colvars:     # oneSiteTotalForce = off [default]
+colvars:   All components initialized.
+colvars:   # timeStepFactor = 1 [default]
+colvars:   # width = 5
+colvars:   # lowerBoundary = -180
+colvars:   # upperBoundary = 180
+colvars:   # hardLowerBoundary = off [default]
+colvars:   # hardUpperBoundary = off [default]
+colvars:   # expandBoundaries = off [default]
+colvars:   # extendedLagrangian = off [default]
+colvars:   # outputValue = on [default]
+colvars:   # outputVelocity = off [default]
+colvars:   # outputTotalForce = off [default]
+colvars:   # outputAppliedForce = off [default]
+colvars:   # subtractAppliedForce = off [default]
+colvars:   # runAve = off [default]
+colvars:   # corrFunc = off [default]
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables initialized, 3 in total.
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new "opes_metad" instance.
+colvars:   # name = "opes_metad1" [default]
+colvars:   # colvars = { phi1, phi2, phi3 }
+colvars:   # stepZeroData = off [default]
+colvars:   # outputEnergy = on
+colvars:   # outputFreq = 10 [default]
+colvars:   # timeStepFactor = 1 [default]
+colvars:   # applyBias = on [default]
+colvars:   # newHillFrequency = 5
+colvars:   # barrier = 10
+colvars:   # explore = off [default]
+colvars:   # biasfactor = "" [default]
+colvars:   # adaptiveSigma = on
+colvars:   # gaussianSigma = { 0, 0, 0 } [default]
+colvars:   # adaptiveSigmaStride = 0 [default]
+colvars:   # gaussianSigmaMin =  [default]
+colvars:   # epsilon = 1.79174e-08 [default]
+colvars:   # kernelCutoff = 5.97285 [default]
+colvars:   # compressionThreshold = 1 [default]
+colvars:   # neighborList = on
+colvars:   # neighborListNewHillReset = off [default]
+colvars:   # neighborListParameters =  [default]
+colvars:   # noZed = off [default]
+colvars:   # fixedGaussianSigma = off [default]
+colvars:   # recursiveMerge = on [default]
+colvars:   # calcWork = off [default]
+colvars:   # multipleReplicas = off [default]
+colvars:   # serial = off [default]
+colvars:   # pmf = on
+colvars:   # pmfColvars = { phi2, phi3 }
+colvars:   # pmfHistoryFrequency = 0 [default]
+colvars:   # printTrajectoryFrequency = 1
+colvars:   opes_metad1: temperature = 300
+colvars:   opes_metad1: beta = 1.67741
+colvars:   opes_metad1: depositing new kernels with newHillFrequency = 5
+colvars:   opes_metad1: expected barrier is 10
+colvars:   opes_metad1: using target distribution with biasfactor (gamma) = 16.7741
+colvars:   opes_metad1: the equivalent bias temperature = 4732.23
+colvars:   opes_metad1: adaptive sigma will be used, with adaptiveSigmaStride = 50
+colvars:   opes_metad1:   thus the first x kernel depositions will be skipped, x = adaptiveSigmaStride/newHillFrequency = 10
+colvars:   opes_metad1: kernels are truncated with kernelCutoff = 5.97285
+colvars:   opes_metad1: the value at cutoff is = 1.79174e-08
+colvars:   opes_metad1: regularization epsilon = 1.79174e-08
+colvars:   opes_metad1: kernels will be compressed when closer than compression_threshold = 1
+colvars:   opes_metad1 neighborList: using neighbor list for kernels, with parameters: 3 0.5
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables biases initialized, 1 in total.
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module (re)initialized.
+colvars: ----------------------------------------------------------------------
+colvars: Updating NAMD interface:
+colvars: updating atomic data (0 atoms).
+colvars: updating group data (10 scalable groups, 10 atoms in total).
+colvars: updating grid object data (0 grid objects in total).
+colvars: 
+colvars: SUMMARY OF COLVARS FEATURES USED SO FAR AND THEIR CITATIONS:
+colvars: 
+colvars: - Colvars module:
+colvars: - Colvars-NAMD interface:
+colvars: - Optimal rotation via flexible fitting:
+colvars: - dihedral colvar component:
+colvars:   Fiorin2013 https://doi.org/10.1080/00268976.2013.813594
+colvars: 
+colvars: - OPES:
+colvars:   Invernizzi2020 https://pubs.acs.org/doi/10.1021/acs.jpclett.0c00497
+colvars: 
+colvars: - OPES explore or adaptive kernels:
+colvars:   Invernizzi2022 https://doi.org/10.1021/acs.jctc.2c00152
+colvars: 
+colvars: - NAMD engine:
+colvars: - Scalable center-of-mass computation (NAMD):
+colvars:   Phillips2020 https://doi.org/10.1063/5.0014475
+colvars: 
+colvars: updating target temperature (T = 300 K).
+colvars: Current simulation parameters: initial step = 0, integration timestep = 0.5
+colvars: Updating atomic parameters (masses, charges, etc).
+colvars: Re-initialized atom group for variable "phi1":0/0. 1 atoms: total mass = 12.01, total charge = 0.5972.
+colvars: Re-initialized atom group for variable "phi1":0/1. 1 atoms: total mass = 14.01, total charge = -0.4157.
+colvars: Re-initialized atom group for variable "phi1":0/2. 1 atoms: total mass = 12.01, total charge = 0.0337.
+colvars: Re-initialized atom group for variable "phi1":0/3. 1 atoms: total mass = 12.01, total charge = 0.5973.
+colvars: Re-initialized atom group for variable "phi2":0/0. 1 atoms: total mass = 12.01, total charge = 0.5973.
+colvars: Re-initialized atom group for variable "phi2":0/1. 1 atoms: total mass = 14.01, total charge = -0.4157.
+colvars: Re-initialized atom group for variable "phi2":0/2. 1 atoms: total mass = 12.01, total charge = 0.0337.
+colvars: Re-initialized atom group for variable "phi2":0/3. 1 atoms: total mass = 12.01, total charge = 0.5973.
+colvars: Re-initialized atom group for variable "phi3":0/0. 1 atoms: total mass = 12.01, total charge = 0.5973.
+colvars: Re-initialized atom group for variable "phi3":0/1. 1 atoms: total mass = 14.01, total charge = -0.4157.
+colvars: Re-initialized atom group for variable "phi3":0/2. 1 atoms: total mass = 12.01, total charge = 0.0337.
+colvars: Re-initialized atom group for variable "phi3":0/3. 1 atoms: total mass = 12.01, total charge = 0.5973.
+colvars: The restart output state file will be "test.restart.colvars.state".
+colvars: The final output state file will be "test.colvars.state".
+colvars: Updating NAMD interface:
+colvars: updating atomic data (0 atoms).
+colvars: updating group data (10 scalable groups, 10 atoms in total).
+colvars: updating grid object data (0 grid objects in total).
+colvars: updating target temperature (T = 300 K).
+colvars: Current simulation parameters: initial step = 0, integration timestep = 0.5
+colvars: Updating atomic parameters (masses, charges, etc).
+colvars: Re-initialized atom group for variable "phi1":0/0. 1 atoms: total mass = 12.01, total charge = 0.5972.
+colvars: Re-initialized atom group for variable "phi1":0/1. 1 atoms: total mass = 14.01, total charge = -0.4157.
+colvars: Re-initialized atom group for variable "phi1":0/2. 1 atoms: total mass = 12.01, total charge = 0.0337.
+colvars: Re-initialized atom group for variable "phi1":0/3. 1 atoms: total mass = 12.01, total charge = 0.5973.
+colvars: Re-initialized atom group for variable "phi2":0/0. 1 atoms: total mass = 12.01, total charge = 0.5973.
+colvars: Re-initialized atom group for variable "phi2":0/1. 1 atoms: total mass = 14.01, total charge = -0.4157.
+colvars: Re-initialized atom group for variable "phi2":0/2. 1 atoms: total mass = 12.01, total charge = 0.0337.
+colvars: Re-initialized atom group for variable "phi2":0/3. 1 atoms: total mass = 12.01, total charge = 0.5973.
+colvars: Re-initialized atom group for variable "phi3":0/0. 1 atoms: total mass = 12.01, total charge = 0.5973.
+colvars: Re-initialized atom group for variable "phi3":0/1. 1 atoms: total mass = 14.01, total charge = -0.4157.
+colvars: Re-initialized atom group for variable "phi3":0/2. 1 atoms: total mass = 12.01, total charge = 0.0337.
+colvars: Re-initialized atom group for variable "phi3":0/3. 1 atoms: total mass = 12.01, total charge = 0.5973.
+colvars: The restart output state file will be "test.restart.colvars.state".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
+colvars: Saving collective variables state to "test.restart.colvars.state".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
+colvars: Saving collective variables state to "test.restart.colvars.state".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
+colvars: Saving collective variables state to "test.restart.colvars.state".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
+colvars: Saving collective variables state to "test.restart.colvars.state".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
+colvars: Saving collective variables state to "test.restart.colvars.state".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
+colvars: Saving collective variables state to "test.restart.colvars.state".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
+colvars: Saving collective variables state to "test.restart.colvars.state".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
+colvars: Saving collective variables state to "test.restart.colvars.state".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
+colvars: Saving collective variables state to "test.restart.colvars.state".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
+colvars: Saving collective variables state to "test.restart.colvars.state".
+colvars: Saving collective variables state to "test.colvars.state".
diff --git a/namd/tests/library/035_opes_metad_change_barrier/AutoDiff/test.colvars.state.stripped b/namd/tests/library/035_opes_metad_change_barrier/AutoDiff/test.colvars.state.stripped
new file mode 100644
index 000000000..20210fb85
--- /dev/null
+++ b/namd/tests/library/035_opes_metad_change_barrier/AutoDiff/test.colvars.state.stripped
@@ -0,0 +1,710 @@
+configuration {
+  step          100
+  dt 5.000000e-01
+}
+
+colvar {
+  name phi1
+  x      -52.321312966378
+}
+
+colvar {
+  name phi2
+  x      -33.618190176145
+}
+
+colvar {
+  name phi3
+  x      -34.347525801787
+}
+
+opes_metad {
+  configuration {
+    step 100
+    name opes_metad1
+  }
+
+opes_metad_opes_metad1
+biasfactor  1.67740963668481e+01
+epsilon  1.79174374254233e-08
+kernel_cutoff  5.97285383053003e+00
+compression_threshold  1.00000000000000e+00
+zed  5.72914812084720e-02
+sum_weights  1.27974787865847e-01
+sum_weights2  1.16356557672536e-02
+counter                    12
+adaptive_counter                   100
+sigma0_phi1  1.90699905937978e+00
+av_cv_phi1 -6.57389049831063e+01
+av_M2_phi1  1.11385852475367e+04
+sigma0_phi2  3.00429972333489e+00
+av_cv_phi2 -2.27826728473187e+01
+av_M2_phi2  9.30408802934695e+03
+sigma0_phi3  1.00879788566751e+00
+av_cv_phi3 -4.99769251616130e+01
+av_M2_phi3  2.42432780815122e+04
+num_hills                    10
+hills {
+{ 0 -7.65874462610715e+01 -2.33067150055038e+01 -6.87580575117062e+01 1.84716707298093e+00 2.91003999137513e+00 9.77146909712608e-01 5.70999082379568e-08 }
+{ 1 -7.35870674201528e+01 -2.33531153528643e+01 -6.64235688009375e+01 1.76424085956012e+00 2.78721605191592e+00 9.39917231323758e-01 2.47020267317341e-02 }
+{ 2 -6.95907046031788e+01 -2.24492477832291e+01 -6.02656951747773e+01 1.73941348038814e+00 2.68682581793145e+00 9.97093914619947e-01 6.43608837547281e-08 }
+{ 3 -6.51146673741570e+01 -2.12995313854776e+01 -5.10663269012960e+01 1.78590278812725e+00 2.58901498774130e+00 1.31318330061644e+00 4.93949645157035e-08 }
+{ 4 -6.14580111112604e+01 -2.09827610894911e+01 -4.31629501356885e+01 1.89341153982147e+00 2.49842915276291e+00 1.79969355876105e+00 3.52281460468386e-08 }
+{ 5 -5.88371959672807e+01 -2.17626784032168e+01 -3.63803013170369e+01 2.02192987559735e+00 2.41741737292595e+00 2.31690211955931e+00 2.94243482280726e-08 }
+{ 6 -5.66344814994685e+01 -2.34643900001604e+01 -3.10707402968619e+01 2.14884603343861e+00 2.34862956206953e+00 2.80069073507955e+00 2.42139407508458e-07 }
+{ 7 -5.48047634256175e+01 -2.58684964421561e+01 -2.81815270833170e+01 2.26411362504613e+00 2.29690389004612e+00 3.19458623696469e+00 1.10364770635907e-05 }
+{ 8 -5.35391754847833e+01 -2.86091917908134e+01 -2.77014033749501e+01 2.35920218420380e+00 2.26478846723743e+00 3.46874987731882e+00 6.75404068557273e-04 }
+{ 9 -5.27885494880809e+01 -3.12419446495915e+01 -2.99497458093391e+01 2.36790806182101e+00 2.19809133942232e+00 3.52478882611725e+00 3.34004115331666e-02 }
+}
+
+probability_grid
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+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+}
+
diff --git a/namd/tests/library/035_opes_metad_change_barrier/AutoDiff/test.colvars.traj b/namd/tests/library/035_opes_metad_change_barrier/AutoDiff/test.colvars.traj
new file mode 100644
index 000000000..d437d78b4
--- /dev/null
+++ b/namd/tests/library/035_opes_metad_change_barrier/AutoDiff/test.colvars.traj
@@ -0,0 +1,102 @@
+# step         phi1                   phi2                   phi3                   E_opes_metad1        
+           0   -7.20797690514033e+01  -1.44328808418611e+01  -7.03385679144507e+01  -1.00000000000000e+01
+           1   -7.24777026956414e+01  -1.45245130063540e+01  -7.00013521215403e+01  -1.00000000000000e+01
+           2   -7.29037277301138e+01  -1.45962486672961e+01  -6.96849870101740e+01  -1.00000000000000e+01
+           3   -7.33503161730452e+01  -1.46729613492861e+01  -6.93814673427345e+01  -1.00000000000000e+01
+           4   -7.38270661609499e+01  -1.47759513732782e+01  -6.90669822416805e+01  -1.00000000000000e+01
+           5   -7.43510555640799e+01  -1.48345202555818e+01  -6.88083113854639e+01  -1.00000000000000e+01
+           6   -7.48580418704568e+01  -1.49110163917849e+01  -6.85787908407958e+01  -1.00000000000000e+01
+           7   -7.53259337650937e+01  -1.50305156527663e+01  -6.83678136976134e+01  -1.00000000000000e+01
+           8   -7.57525674919560e+01  -1.50820105164339e+01  -6.81760068719138e+01  -1.00000000000000e+01
+           9   -7.61311204856466e+01  -1.51436084687835e+01  -6.80796047665263e+01  -1.00000000000000e+01
+          10   -7.65168220540646e+01  -1.51640363114048e+01  -6.80626240685169e+01  -1.00000000000000e+01
+          11   -7.69116480761084e+01  -1.52355691848587e+01  -6.80907443269775e+01  -1.00000000000000e+01
+          12   -7.72679971820335e+01  -1.53223124432386e+01  -6.81280771365881e+01  -1.00000000000000e+01
+          13   -7.75595717142344e+01  -1.53807070089454e+01  -6.82399038728251e+01  -1.00000000000000e+01
+          14   -7.77988254196199e+01  -1.54197284548445e+01  -6.83576248095626e+01  -1.00000000000000e+01
+          15   -7.79999572551532e+01  -1.55090628267182e+01  -6.85174778414682e+01  -1.00000000000000e+01
+          16   -7.81856133702231e+01  -1.55598141796784e+01  -6.87245654808058e+01  -1.00000000000000e+01
+          17   -7.83008100262595e+01  -1.55521792256696e+01  -6.89017516227173e+01  -1.00000000000000e+01
+          18   -7.84098839367057e+01  -1.55342854673080e+01  -6.91149486753400e+01  -1.00000000000000e+01
+          19   -7.85520596656334e+01  -1.54511698141917e+01  -6.93594969242561e+01  -1.00000000000000e+01
+          20   -7.86776771710270e+01  -1.53928188879991e+01  -6.95684502539838e+01  -1.00000000000000e+01
+          21   -7.88104926570451e+01  -1.53630837263300e+01  -6.98154065157992e+01  -1.00000000000000e+01
+          22   -7.89107047983311e+01  -1.53311795715620e+01  -7.00151364439805e+01  -1.00000000000000e+01
+          23   -7.90254545586695e+01  -1.53233717948313e+01  -7.01942903919750e+01  -1.00000000000000e+01
+          24   -7.91200791262565e+01  -1.53141456083897e+01  -7.03025690905669e+01  -1.00000000000000e+01
+          25   -7.91874223265712e+01  -1.53520952108083e+01  -7.03898916281724e+01  -1.00000000000000e+01
+          26   -7.92652498348441e+01  -1.55071948958390e+01  -7.04567469096171e+01  -1.00000000000000e+01
+          27   -7.93139984100223e+01  -1.56726603323454e+01  -7.04930203116527e+01  -1.00000000000000e+01
+          28   -7.93481863161273e+01  -1.58870538055256e+01  -7.05637941554776e+01  -1.00000000000000e+01
+          29   -7.93923702254422e+01  -1.61713157397625e+01  -7.06524567007606e+01  -1.00000000000000e+01
+          30   -7.94450678190186e+01  -1.65000251241118e+01  -7.07579096187054e+01  -1.00000000000000e+01
+          31   -7.94664424282305e+01  -1.68694775486359e+01  -7.08506399511671e+01  -1.00000000000000e+01
+          32   -7.94526944444995e+01  -1.72982485249678e+01  -7.09257737240185e+01  -1.00000000000000e+01
+          33   -7.94363407990678e+01  -1.77754822363605e+01  -7.09800466579070e+01  -1.00000000000000e+01
+          34   -7.94754442698045e+01  -1.82739873668115e+01  -7.10481868437665e+01  -1.00000000000000e+01
+          35   -7.94995203771346e+01  -1.87829076116715e+01  -7.10838165969174e+01  -1.00000000000000e+01
+          36   -7.95214718738265e+01  -1.92978064602553e+01  -7.11048543016306e+01  -1.00000000000000e+01
+          37   -7.95245323253040e+01  -1.97901839437277e+01  -7.10854335572825e+01  -1.00000000000000e+01
+          38   -7.94902948264732e+01  -2.02608967074453e+01  -7.10194642331428e+01  -1.00000000000000e+01
+          39   -7.94121664798262e+01  -2.06699640897969e+01  -7.09547352334753e+01  -1.00000000000000e+01
+          40   -7.93237689344523e+01  -2.10728694236699e+01  -7.08660171353038e+01  -1.00000000000000e+01
+          41   -7.92164333104395e+01  -2.14486852453224e+01  -7.07659110536562e+01  -1.00000000000000e+01
+          42   -7.90849391200220e+01  -2.17707373634575e+01  -7.06377599698356e+01  -1.00000000000000e+01
+          43   -7.89146032170370e+01  -2.20735611005952e+01  -7.04804732367151e+01  -1.00000000000000e+01
+          44   -7.87154519465600e+01  -2.23286417039331e+01  -7.03378130341544e+01  -1.00000000000000e+01
+          45   -7.84492625817768e+01  -2.25732398971857e+01  -7.01158367517950e+01  -1.00000000000000e+01
+          46   -7.81507195705513e+01  -2.28205324407114e+01  -6.98840944425412e+01  -1.00000000000000e+01
+          47   -7.78098161881203e+01  -2.30218075098922e+01  -6.96766511120447e+01  -1.00000000000000e+01
+          48   -7.74435399952501e+01  -2.31570384034957e+01  -6.93922741938232e+01  -1.00000000000000e+01
+          49   -7.70409852009710e+01  -2.32489390836230e+01  -6.90765985670451e+01  -1.00000000000000e+01
+          50   -7.65874462610715e+01  -2.33067150055038e+01  -6.87580575117062e+01  -1.00000000000000e+01
+          51   -7.60529193923387e+01  -2.33110639737996e+01  -6.84309488660370e+01  -5.48856693520141e-02
+          52   -7.55019625407664e+01  -2.33347961491316e+01  -6.80710067926629e+01  -2.35402947613373e-01
+          53   -7.48984009836922e+01  -2.33288168649905e+01  -6.76465116388084e+01  -5.97108367287387e-01
+          54   -7.42499383289714e+01  -2.33632477734975e+01  -6.71096673168237e+01  -1.24667997759190e+00
+          55   -7.35870674201528e+01  -2.33531153528643e+01  -6.64235688009375e+01  -2.33956235161114e+00
+          56   -7.28506267780240e+01  -2.32480010219679e+01  -6.55619305502641e+01   9.77775292477695e-02
+          57   -7.20793594614411e+01  -2.31309428417709e+01  -6.46093982371648e+01  -8.68188194253361e-01
+          58   -7.12938296072264e+01  -2.29431831744696e+01  -6.34602016028825e+01  -2.88339172974104e+00
+          59   -7.04621813312766e+01  -2.27255588826598e+01  -6.20599986871594e+01  -6.55365231648282e+00
+          60   -6.95907046031788e+01  -2.24492477832291e+01  -6.02656951747773e+01  -1.00000000000000e+01
+          61   -6.87008101577229e+01  -2.21797597898953e+01  -5.84761859034489e+01  -7.57013345804505e+00
+          62   -6.78144259929660e+01  -2.19344649657715e+01  -5.65873850098012e+01  -9.86207329401148e+00
+          63   -6.68951586841353e+01  -2.16581861525108e+01  -5.46608501412718e+01  -9.99999473936711e+00
+          64   -6.59741060446468e+01  -2.14569294110017e+01  -5.28057287150761e+01  -1.00000000000000e+01
+          65   -6.51146673741570e+01  -2.12995313854776e+01  -5.10663269012960e+01  -1.00000000000000e+01
+          66   -6.43028698202824e+01  -2.11915779073764e+01  -4.94676272992494e+01  -7.05646168621866e+00
+          67   -6.35267446926805e+01  -2.11077379740019e+01  -4.78985752676172e+01  -8.40617717395785e+00
+          68   -6.27773227219056e+01  -2.10688330418899e+01  -4.62367917198973e+01  -9.89039310579101e+00
+          69   -6.20854190275852e+01  -2.10125603113639e+01  -4.46653426230417e+01  -9.99960005222230e+00
+          70   -6.14580111112604e+01  -2.09827610894911e+01  -4.31629501356885e+01  -1.00000000000000e+01
+          71   -6.08677149493324e+01  -2.10301165860684e+01  -4.17627034957916e+01  -6.84495917291559e+00
+          72   -6.03093293393636e+01  -2.11467489007731e+01  -4.04045113540029e+01  -7.40731266694829e+00
+          73   -5.98185756046505e+01  -2.12962117798244e+01  -3.90827346669656e+01  -8.27867983032467e+00
+          74   -5.93218305481669e+01  -2.15108515737028e+01  -3.77504609546609e+01  -9.34558806258588e+00
+          75   -5.88371959672807e+01  -2.17626784032168e+01  -3.63803013170369e+01  -9.93722374558642e+00
+          76   -5.83407990516994e+01  -2.19976019612443e+01  -3.51166172325137e+01  -6.74987476644304e+00
+          77   -5.78598393332735e+01  -2.22941305860061e+01  -3.40027501676153e+01  -7.02011418748104e+00
+          78   -5.74428607715361e+01  -2.26377142217237e+01  -3.29648988392836e+01  -7.42213685484090e+00
+          79   -5.70552145847680e+01  -2.30323952382297e+01  -3.19850107943916e+01  -7.93814022885895e+00
+          80   -5.66344814994685e+01  -2.34643900001604e+01  -3.10707402968619e+01  -8.54857251653819e+00
+          81   -5.62372531928770e+01  -2.39285244377911e+01  -3.02552363687612e+01  -5.42411415528825e+00
+          82   -5.58425106808166e+01  -2.43813617235905e+01  -2.95816532404671e+01  -5.54025795665659e+00
+          83   -5.54827390681626e+01  -2.49192258979634e+01  -2.90618178405147e+01  -5.71258401631996e+00
+          84   -5.51345444620611e+01  -2.54044767546531e+01  -2.85902653645836e+01  -5.92792765202180e+00
+          85   -5.48047634256175e+01  -2.58684964421561e+01  -2.81815270833170e+01  -6.17525748665879e+00
+          86   -5.45182173150018e+01  -2.63695042992368e+01  -2.78675146949256e+01  -3.18348280234826e+00
+          87   -5.42275090210384e+01  -2.69115752338772e+01  -2.76748262541271e+01  -3.24668351835046e+00
+          88   -5.39710040895278e+01  -2.74452284687885e+01  -2.75863244689417e+01  -3.34381460062218e+00
+          89   -5.37266995724056e+01  -2.80486903039453e+01  -2.75956149123489e+01  -3.48976466377100e+00
+          90   -5.35391754847833e+01  -2.86091917908134e+01  -2.77014033749501e+01  -3.65738631080011e+00
+          91   -5.33514876504356e+01  -2.92257204246433e+01  -2.79271309493216e+01  -8.34853969833099e-01
+          92   -5.31699269895630e+01  -2.97828650007884e+01  -2.82704378883430e+01  -9.01533528574638e-01
+          93   -5.30332766252913e+01  -3.02958993378314e+01  -2.87700932030577e+01  -1.00728737065971e+00
+          94   -5.28993005608433e+01  -3.07945408180390e+01  -2.93280764120193e+01  -1.15591909388384e+00
+          95   -5.27885494880809e+01  -3.12419446495915e+01  -2.99497458093391e+01  -1.33783956324120e+00
+          96   -5.27005037250915e+01  -3.17051585845201e+01  -3.06640036690828e+01   8.28766417713774e-01
+          97   -5.25897798919332e+01  -3.21827908134287e+01  -3.14747904470015e+01   7.46292373219906e-01
+          98   -5.24844243811629e+01  -3.26494591434284e+01  -3.23741332723011e+01   5.99238747472020e-01
+          99   -5.24208273396801e+01  -3.31166101150674e+01  -3.33166110830650e+01   3.84549619467145e-01
+         100   -5.23213129663781e+01  -3.36181901761447e+01  -3.43475258017865e+01   7.57777735275292e-02
diff --git a/namd/tests/library/035_opes_metad_change_barrier/AutoDiff/test.restart.colvars.opes_metad1.kernels.dat b/namd/tests/library/035_opes_metad_change_barrier/AutoDiff/test.restart.colvars.opes_metad1.kernels.dat
new file mode 100644
index 000000000..b35584497
--- /dev/null
+++ b/namd/tests/library/035_opes_metad_change_barrier/AutoDiff/test.restart.colvars.opes_metad1.kernels.dat
@@ -0,0 +1,32 @@
+#! FIELDS time phi1 phi2 phi3 sigma_phi1 sigma_phi2 sigma_phi3 height logweight
+#! SET action OPES_METAD_kernels
+#! SET biasfactor 8.38705
+#! SET epsilon 7.31923e-05
+#! SET kernel_cutoff 4.36404
+#! SET compression_threshold 1
+#! SET min_phi1 -180
+#! SET max_phi1 180
+#! SET min_phi2 -180
+#! SET max_phi2 180
+#! SET min_phi3 -180
+#! SET max_phi3 180
+                  0.0525       -54.72421616319383       -34.16551991622958       -33.56650503821631         3.15780319260463        2.886569482018391         4.63579791213066       0.1119040631368738      -0.2006944069574935
+                   0.055       -57.76532721245272       -34.66226413778055       -34.72118788150456        3.094630393979817        2.866910182800626        4.568562701565695       0.3859164651991009       0.9956328940790677
+                  0.0575       -60.91636639533127       -34.12312752923288       -37.63867905184453        2.890941620923543        2.721980052749292         4.29539596628533       0.3762059216964641       0.7885322208187548
+                    0.06       -64.15344230075891       -32.06919128182789       -41.95705767870268        2.761588477183616        2.628095178595761        4.114811182935022       0.1516629698436317      -0.2437709559959036
+                  0.0625       -67.82424781022914       -29.16966508201609       -47.40068903848038        2.697983737771929        2.571016594507936        4.013396906855681      0.02767701471106985       -2.015043646223015
+                   0.065       -71.46172862599538       -26.75706530301725       -53.33403820931959        2.663104806332229        2.519042245180035        3.942178096036011     0.006267037710337252       -3.551681420082283
+                  0.0675       -74.91641600526533       -25.20859638649967       -59.10628067704097        2.653285040669217        2.471743433763165        3.905885670095189     0.002508426196126025       -4.499227665563909
+     0.07000000000000001        -77.9422692238458       -23.95117791513021       -63.60733451783094        2.666805685230729        2.429171000525502        3.903487615921781      0.00218673001265044       -4.649380898003952
+                  0.0725       -79.92924334961648       -22.80038387859612       -66.89654361362288        2.692010447305083        2.390961146872166        3.922017085424993     0.003866356207996241        -4.08118769529742
+                   0.075        -80.5530993273524       -21.93828500089001       -68.89880814242754        2.711285493716057        2.354205718783844        3.943196447893154      0.01108478376898461       -3.030898743441776
+                  0.0775       -79.67042458056721       -21.10043494367169       -69.51441811941895        2.704496285915852         2.31324883105491        3.943038222510075      0.03544540563571033         -1.8885761980085
+                    0.08        -77.8323491066015       -19.86848551212028       -68.52162588227738        2.664777670654948        2.265482464420878        3.904905999897511      0.07794288899807462       -1.145971575037248
+                  0.0825       -74.74451949906731       -18.66047672434583       -66.27947828213719        2.606391582030738        2.221477043665072         3.84064112916981      0.09584849729898648      -0.9975428819192163
+     0.08500000000000001       -71.05299318788705       -18.32533044543969       -64.05470346259449        2.546272955023703        2.184540380308559        3.769176025595669      0.08311527006175388       -1.198969010938784
+     0.08750000000000001        -67.1723329847952       -19.43026870777189       -62.01290117980781        2.497222876727336         2.15018487040934        3.700296575495005      0.06068583411169409       -1.567233668626297
+                    0.09       -63.13754425399578       -21.84828083237382       -60.47897334727126         2.46990559587391        2.117157044921726        3.641233938905731      0.02819719685958217       -2.376290734747422
+                  0.0925       -59.42912970915341       -25.35264102985246       -59.86707160982331        2.465428104076209        2.087077767947224        3.589360496279782      0.00979334126050189       -3.464282926486976
+                   0.095       -56.56411499333225       -29.77774507036068       -59.94505464098488        2.478797360223718        2.068308395675427        3.541515871280265     0.002842121079427302       -4.718479965526449
+                  0.0975       -54.86196228792565       -34.87629469004747       -61.42248696422378        2.499844799384395        2.074582820011665        3.496975186422066    0.0007103948830431024       -6.106137221101945
+                     0.1       -54.31690879126974       -40.33073000985517       -63.92098069224139        2.517571942083176        2.116920342319523        3.457220130363167    0.0001989314338254596       -7.363162971638757
diff --git a/namd/tests/library/035_opes_metad_change_barrier/AutoDiff/test.restart.colvars.out b/namd/tests/library/035_opes_metad_change_barrier/AutoDiff/test.restart.colvars.out
new file mode 100644
index 000000000..235584cff
--- /dev/null
+++ b/namd/tests/library/035_opes_metad_change_barrier/AutoDiff/test.restart.colvars.out
@@ -0,0 +1,432 @@
+colvars: ----------------------------------------------------------------------
+colvars: Please cite Fiorin et al, Mol Phys 2013:
+colvars:   https://doi.org/10.1080/00268976.2013.813594
+colvars: as well as all other papers listed below for individual features used.
+colvars: This version was built with the C++11 standard or higher.
+colvars: Summary of compile-time features available in this build:
+colvars:   - SMP parallelism: enabled (num. threads = 4)
+colvars:   - Lepton custom functions: available
+colvars:   - Tcl interpreter: available
+colvars: Redefining the Tcl "cv" command to the new script interface.
+colvars: ----------------------------------------------------------------------
+colvars: Reading new configuration from file "opes.restart.in":
+colvars: # units = "" [default]
+colvars: # smp = on [default]
+colvars: # colvarsTrajFrequency = 1
+colvars: # colvarsRestartFrequency = 10
+colvars: # scriptedColvarForces = off [default]
+colvars: # scriptingAfterBiases = off [default]
+colvars: # sourceTclFile = "" [default]
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new collective variable.
+colvars:   # name = "phi1"
+colvars:   Initializing a new "dihedral" component.
+colvars:     # name = "" [default]
+colvars:     # componentCoeff = 1 [default]
+colvars:     # componentExp = 1 [default]
+colvars:     # period = 360 [default]
+colvars:     # wrapAround = 0 [default]
+colvars:     # forceNoPBC = off [default]
+colvars:     # scalable = on [default]
+colvars:       Initializing atom group "group1".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "" [default]
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group1".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group1" defined with 1 atoms requested: total mass = 12.01, total charge = 0.5972.
+colvars:       Initializing atom group "group2".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "" [default]
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group2".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group2" defined with 1 atoms requested: total mass = 14.01, total charge = -0.4157.
+colvars:       Initializing atom group "group3".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "" [default]
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group3".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group3" defined with 1 atoms requested: total mass = 12.01, total charge = 0.0337.
+colvars:       Initializing atom group "group4".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "" [default]
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group4".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group4" defined with 1 atoms requested: total mass = 12.01, total charge = 0.5973.
+colvars:     # oneSiteSystemForce = off [default]
+colvars:     # oneSiteTotalForce = off [default]
+colvars:   All components initialized.
+colvars:   # timeStepFactor = 1 [default]
+colvars:   # width = 1 [default]
+colvars:   # lowerBoundary = -180 [default]
+colvars:   # upperBoundary = 180 [default]
+colvars:   # hardLowerBoundary = on [default]
+colvars:   # hardUpperBoundary = on [default]
+colvars:   # expandBoundaries = off [default]
+colvars:   # extendedLagrangian = off [default]
+colvars:   # outputValue = on [default]
+colvars:   # outputVelocity = off [default]
+colvars:   # outputTotalForce = off [default]
+colvars:   # outputAppliedForce = off [default]
+colvars:   # subtractAppliedForce = off [default]
+colvars:   # runAve = off [default]
+colvars:   # corrFunc = off [default]
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new collective variable.
+colvars:   # name = "phi2"
+colvars:   Initializing a new "dihedral" component.
+colvars:     # name = "" [default]
+colvars:     # componentCoeff = 1 [default]
+colvars:     # componentExp = 1 [default]
+colvars:     # period = 360 [default]
+colvars:     # wrapAround = 0 [default]
+colvars:     # forceNoPBC = off [default]
+colvars:     # scalable = on [default]
+colvars:       Initializing atom group "group1".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "" [default]
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group1".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group1" defined with 1 atoms requested: total mass = 12.01, total charge = 0.5973.
+colvars:       Initializing atom group "group2".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "" [default]
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group2".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group2" defined with 1 atoms requested: total mass = 14.01, total charge = -0.4157.
+colvars:       Initializing atom group "group3".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "" [default]
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group3".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group3" defined with 1 atoms requested: total mass = 12.01, total charge = 0.0337.
+colvars:       Initializing atom group "group4".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "" [default]
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group4".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group4" defined with 1 atoms requested: total mass = 12.01, total charge = 0.5973.
+colvars:     # oneSiteSystemForce = off [default]
+colvars:     # oneSiteTotalForce = off [default]
+colvars:   All components initialized.
+colvars:   # timeStepFactor = 1 [default]
+colvars:   # width = 5
+colvars:   # lowerBoundary = -180
+colvars:   # upperBoundary = 180
+colvars:   # hardLowerBoundary = off [default]
+colvars:   # hardUpperBoundary = off [default]
+colvars:   # expandBoundaries = off [default]
+colvars:   # extendedLagrangian = off [default]
+colvars:   # outputValue = on [default]
+colvars:   # outputVelocity = off [default]
+colvars:   # outputTotalForce = off [default]
+colvars:   # outputAppliedForce = off [default]
+colvars:   # subtractAppliedForce = off [default]
+colvars:   # runAve = off [default]
+colvars:   # corrFunc = off [default]
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new collective variable.
+colvars:   # name = "phi3"
+colvars:   Initializing a new "dihedral" component.
+colvars:     # name = "003"
+colvars:     # componentCoeff = 1 [default]
+colvars:     # componentExp = 1 [default]
+colvars:     # period = 360 [default]
+colvars:     # wrapAround = 0 [default]
+colvars:     # forceNoPBC = off [default]
+colvars:     # scalable = on [default]
+colvars:       Initializing atom group "group1".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "" [default]
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group1".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group1" defined with 1 atoms requested: total mass = 12.01, total charge = 0.5973.
+colvars:       Initializing atom group "group2".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "" [default]
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group2".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group2" defined with 1 atoms requested: total mass = 14.01, total charge = -0.4157.
+colvars:       Initializing atom group "group3".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "" [default]
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group3".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group3" defined with 1 atoms requested: total mass = 12.01, total charge = 0.0337.
+colvars:       Initializing atom group "group4".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "" [default]
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group4".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group4" defined with 1 atoms requested: total mass = 12.01, total charge = 0.5973.
+colvars:     # oneSiteSystemForce = off [default]
+colvars:     # oneSiteTotalForce = off [default]
+colvars:   All components initialized.
+colvars:   # timeStepFactor = 1 [default]
+colvars:   # width = 5
+colvars:   # lowerBoundary = -180
+colvars:   # upperBoundary = 180
+colvars:   # hardLowerBoundary = off [default]
+colvars:   # hardUpperBoundary = off [default]
+colvars:   # expandBoundaries = off [default]
+colvars:   # extendedLagrangian = off [default]
+colvars:   # outputValue = on [default]
+colvars:   # outputVelocity = off [default]
+colvars:   # outputTotalForce = off [default]
+colvars:   # outputAppliedForce = off [default]
+colvars:   # subtractAppliedForce = off [default]
+colvars:   # runAve = off [default]
+colvars:   # corrFunc = off [default]
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables initialized, 3 in total.
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new "opes_metad" instance.
+colvars:   # name = "opes_metad1" [default]
+colvars:   # colvars = { phi1, phi2, phi3 }
+colvars:   # stepZeroData = off [default]
+colvars:   # outputEnergy = on
+colvars:   # outputFreq = 10 [default]
+colvars:   # timeStepFactor = 1 [default]
+colvars:   # applyBias = on [default]
+colvars:   # newHillFrequency = 5
+colvars:   # barrier = 5
+colvars:   # explore = off [default]
+colvars:   # biasfactor = "" [default]
+colvars:   # adaptiveSigma = on
+colvars:   # gaussianSigma = { 0, 0, 0 } [default]
+colvars:   # adaptiveSigmaStride = 0 [default]
+colvars:   # gaussianSigmaMin =  [default]
+colvars:   # epsilon = 7.31923e-05 [default]
+colvars:   # kernelCutoff = 4.36404 [default]
+colvars:   # compressionThreshold = 1 [default]
+colvars:   # neighborList = on
+colvars:   # neighborListNewHillReset = off [default]
+colvars:   # neighborListParameters =  [default]
+colvars:   # noZed = off [default]
+colvars:   # fixedGaussianSigma = off [default]
+colvars:   # recursiveMerge = on [default]
+colvars:   # calcWork = off [default]
+colvars:   # multipleReplicas = off [default]
+colvars:   # serial = off [default]
+colvars:   # pmf = on
+colvars:   # pmfColvars = { phi2, phi3 }
+colvars:   # pmfHistoryFrequency = 0 [default]
+colvars:   # printTrajectoryFrequency = 1
+colvars:   opes_metad1: temperature = 300
+colvars:   opes_metad1: beta = 1.67741
+colvars:   opes_metad1: depositing new kernels with newHillFrequency = 5
+colvars:   opes_metad1: expected barrier is 5
+colvars:   opes_metad1: using target distribution with biasfactor (gamma) = 8.38705
+colvars:   opes_metad1: the equivalent bias temperature = 2216.11
+colvars:   opes_metad1: adaptive sigma will be used, with adaptiveSigmaStride = 50
+colvars:   opes_metad1:   thus the first x kernel depositions will be skipped, x = adaptiveSigmaStride/newHillFrequency = 10
+colvars:   opes_metad1: kernels are truncated with kernelCutoff = 4.36404
+colvars:   opes_metad1: the value at cutoff is = 7.31923e-05
+colvars:   opes_metad1: regularization epsilon = 7.31923e-05
+colvars:   opes_metad1: kernels will be compressed when closer than compression_threshold = 1
+colvars:   opes_metad1 neighborList: using neighbor list for kernels, with parameters: 3 0.5
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables biases initialized, 1 in total.
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module (re)initialized.
+colvars: ----------------------------------------------------------------------
+colvars: Updating NAMD interface:
+colvars: updating atomic data (0 atoms).
+colvars: updating group data (10 scalable groups, 10 atoms in total).
+colvars: updating grid object data (0 grid objects in total).
+colvars: 
+colvars: SUMMARY OF COLVARS FEATURES USED SO FAR AND THEIR CITATIONS:
+colvars: 
+colvars: - Colvars module:
+colvars: - Colvars-NAMD interface:
+colvars: - Optimal rotation via flexible fitting:
+colvars: - dihedral colvar component:
+colvars:   Fiorin2013 https://doi.org/10.1080/00268976.2013.813594
+colvars: 
+colvars: - OPES:
+colvars:   Invernizzi2020 https://pubs.acs.org/doi/10.1021/acs.jpclett.0c00497
+colvars: 
+colvars: - OPES explore or adaptive kernels:
+colvars:   Invernizzi2022 https://doi.org/10.1021/acs.jctc.2c00152
+colvars: 
+colvars: - NAMD engine:
+colvars: - Scalable center-of-mass computation (NAMD):
+colvars:   Phillips2020 https://doi.org/10.1063/5.0014475
+colvars: 
+colvars: updating target temperature (T = 300 K).
+colvars: Current simulation parameters: initial step = 0, integration timestep = 0.5
+colvars: Updating atomic parameters (masses, charges, etc).
+colvars: Re-initialized atom group for variable "phi1":0/0. 1 atoms: total mass = 12.01, total charge = 0.5972.
+colvars: Re-initialized atom group for variable "phi1":0/1. 1 atoms: total mass = 14.01, total charge = -0.4157.
+colvars: Re-initialized atom group for variable "phi1":0/2. 1 atoms: total mass = 12.01, total charge = 0.0337.
+colvars: Re-initialized atom group for variable "phi1":0/3. 1 atoms: total mass = 12.01, total charge = 0.5973.
+colvars: Re-initialized atom group for variable "phi2":0/0. 1 atoms: total mass = 12.01, total charge = 0.5973.
+colvars: Re-initialized atom group for variable "phi2":0/1. 1 atoms: total mass = 14.01, total charge = -0.4157.
+colvars: Re-initialized atom group for variable "phi2":0/2. 1 atoms: total mass = 12.01, total charge = 0.0337.
+colvars: Re-initialized atom group for variable "phi2":0/3. 1 atoms: total mass = 12.01, total charge = 0.5973.
+colvars: Re-initialized atom group for variable "phi3":0/0. 1 atoms: total mass = 12.01, total charge = 0.5973.
+colvars: Re-initialized atom group for variable "phi3":0/1. 1 atoms: total mass = 14.01, total charge = -0.4157.
+colvars: Re-initialized atom group for variable "phi3":0/2. 1 atoms: total mass = 12.01, total charge = 0.0337.
+colvars: Re-initialized atom group for variable "phi3":0/3. 1 atoms: total mass = 12.01, total charge = 0.5973.
+colvars: ----------------------------------------------------------------------
+colvars: Loading state from text file "test.colvars.state".
+colvars:   Restarting collective variable "phi1" from value: -52.3213
+colvars:   Restarting collective variable "phi2" from value: -33.6182
+colvars:   Restarting collective variable "phi3" from value: -34.3475
+colvars:   WARNING: previous bias factor was 16.7741 while now it is 8.38705 (the new one is used).
+colvars:   WARNING: previous epsilon was 1.79174e-08 while now it is 7.31923e-05 (the new one is used).
+colvars:   WARNING: previous cutoff was 5.97285 while now it is 4.36404 (the new one is used).
+colvars:   opes_metad1: temperature = 300
+colvars:   opes_metad1: beta = 1.67741
+colvars:   opes_metad1: depositing new kernels with newHillFrequency = 5
+colvars:   opes_metad1: expected barrier is 5
+colvars:   opes_metad1: using target distribution with biasfactor (gamma) = 8.38705
+colvars:   opes_metad1: the equivalent bias temperature = 2216.11
+colvars:   opes_metad1: adaptive sigma will be used, with adaptiveSigmaStride = 50
+colvars:   opes_metad1:   thus the first x kernel depositions will be skipped, x = adaptiveSigmaStride/newHillFrequency = 10
+colvars:   opes_metad1: kernels are truncated with kernelCutoff = 4.36404
+colvars:   opes_metad1: the value at cutoff is = 7.31923e-05
+colvars:   opes_metad1: regularization epsilon = 7.31923e-05
+colvars:   opes_metad1: kernels will be compressed when closer than compression_threshold = 1
+colvars:   opes_metad1 neighborList: using neighbor list for kernels, with parameters: 3 0.5
+colvars:   Restarted opes_metad bias "opes_metad1" with step number 100.
+colvars: ----------------------------------------------------------------------
+colvars: The restart output state file will be "test.restart.restart.colvars.state".
+colvars: The final output state file will be "test.restart.colvars.state".
+colvars: Updating NAMD interface:
+colvars: updating atomic data (0 atoms).
+colvars: updating group data (10 scalable groups, 10 atoms in total).
+colvars: updating grid object data (0 grid objects in total).
+colvars: updating target temperature (T = 300 K).
+colvars: Current simulation parameters: initial step = 100, integration timestep = 0.5
+colvars: Updating atomic parameters (masses, charges, etc).
+colvars: Re-initialized atom group for variable "phi1":0/0. 1 atoms: total mass = 12.01, total charge = 0.5972.
+colvars: Re-initialized atom group for variable "phi1":0/1. 1 atoms: total mass = 14.01, total charge = -0.4157.
+colvars: Re-initialized atom group for variable "phi1":0/2. 1 atoms: total mass = 12.01, total charge = 0.0337.
+colvars: Re-initialized atom group for variable "phi1":0/3. 1 atoms: total mass = 12.01, total charge = 0.5973.
+colvars: Re-initialized atom group for variable "phi2":0/0. 1 atoms: total mass = 12.01, total charge = 0.5973.
+colvars: Re-initialized atom group for variable "phi2":0/1. 1 atoms: total mass = 14.01, total charge = -0.4157.
+colvars: Re-initialized atom group for variable "phi2":0/2. 1 atoms: total mass = 12.01, total charge = 0.0337.
+colvars: Re-initialized atom group for variable "phi2":0/3. 1 atoms: total mass = 12.01, total charge = 0.5973.
+colvars: Re-initialized atom group for variable "phi3":0/0. 1 atoms: total mass = 12.01, total charge = 0.5973.
+colvars: Re-initialized atom group for variable "phi3":0/1. 1 atoms: total mass = 14.01, total charge = -0.4157.
+colvars: Re-initialized atom group for variable "phi3":0/2. 1 atoms: total mass = 12.01, total charge = 0.0337.
+colvars: Re-initialized atom group for variable "phi3":0/3. 1 atoms: total mass = 12.01, total charge = 0.5973.
+colvars: The restart output state file will be "test.restart.restart.colvars.state".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.colvars.traj".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.colvars.traj".
+colvars: Saving collective variables state to "test.restart.restart.colvars.state".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.colvars.traj".
+colvars: Saving collective variables state to "test.restart.restart.colvars.state".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.colvars.traj".
+colvars: Saving collective variables state to "test.restart.restart.colvars.state".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.colvars.traj".
+colvars: Saving collective variables state to "test.restart.restart.colvars.state".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.colvars.traj".
+colvars: Saving collective variables state to "test.restart.restart.colvars.state".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.colvars.traj".
+colvars: Saving collective variables state to "test.restart.restart.colvars.state".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.colvars.traj".
+colvars: Saving collective variables state to "test.restart.restart.colvars.state".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.colvars.traj".
+colvars: Saving collective variables state to "test.restart.restart.colvars.state".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.colvars.traj".
+colvars: Saving collective variables state to "test.restart.restart.colvars.state".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.colvars.traj".
+colvars: Saving collective variables state to "test.restart.restart.colvars.state".
+colvars: Saving collective variables state to "test.restart.colvars.state".
diff --git a/namd/tests/library/035_opes_metad_change_barrier/AutoDiff/test.restart.colvars.state.stripped b/namd/tests/library/035_opes_metad_change_barrier/AutoDiff/test.restart.colvars.state.stripped
new file mode 100644
index 000000000..97cdd3ce4
--- /dev/null
+++ b/namd/tests/library/035_opes_metad_change_barrier/AutoDiff/test.restart.colvars.state.stripped
@@ -0,0 +1,727 @@
+configuration {
+  step          200
+  dt 5.000000e-01
+}
+
+colvar {
+  name phi1
+  x       -54.31690879127
+}
+
+colvar {
+  name phi2
+  x      -40.330730009855
+}
+
+colvar {
+  name phi3
+  x      -63.920980692241
+}
+
+opes_metad {
+  configuration {
+    step 200
+    name opes_metad1
+  }
+
+opes_metad_opes_metad1
+biasfactor  8.38704818342407e+00
+epsilon  7.31923059193867e-05
+kernel_cutoff  4.36403947115797e+00
+compression_threshold  1.00000000000000e+00
+zed  1.25567685444683e-02
+sum_weights  8.36770205884652e+00
+sum_weights2  1.38861906851509e+01
+counter                    32
+adaptive_counter                   200
+sigma0_phi1  1.90699905937978e+00
+av_cv_phi1 -6.59303393964286e+01
+av_M2_phi1  1.88124847123119e+04
+sigma0_phi2  3.00429972333489e+00
+av_cv_phi2 -2.58385864419903e+01
+av_M2_phi2  1.33012180470516e+04
+sigma0_phi3  1.00879788566751e+00
+av_cv_phi3 -5.89448458649114e+01
+av_M2_phi3  3.54761470694321e+04
+num_hills                    27
+hills {
+{ 0 -7.65874462610715e+01 -2.33067150055038e+01 -6.87580575117062e+01 1.84716707298093e+00 2.91003999137513e+00 9.77146909712608e-01 5.70999082379568e-08 }
+{ 1 -7.35870674201528e+01 -2.33531153528643e+01 -6.64235688009375e+01 1.76424085956012e+00 2.78721605191592e+00 9.39917231323758e-01 2.47020267317341e-02 }
+{ 2 -6.95907046031788e+01 -2.24492477832291e+01 -6.02656951747773e+01 1.73941348038814e+00 2.68682581793145e+00 9.97093914619947e-01 6.43608837547281e-08 }
+{ 3 -6.51146673741570e+01 -2.12995313854776e+01 -5.10663269012960e+01 1.78590278812725e+00 2.58901498774130e+00 1.31318330061644e+00 4.93949645157035e-08 }
+{ 4 -6.14580111112604e+01 -2.09827610894911e+01 -4.31629501356885e+01 1.89341153982147e+00 2.49842915276291e+00 1.79969355876105e+00 3.52281460468386e-08 }
+{ 5 -5.88371959672807e+01 -2.17626784032168e+01 -3.63803013170369e+01 2.02192987559735e+00 2.41741737292595e+00 2.31690211955931e+00 2.94243482280726e-08 }
+{ 6 -5.66344814994685e+01 -2.34643900001604e+01 -3.10707402968619e+01 2.14884603343861e+00 2.34862956206953e+00 2.80069073507955e+00 2.42139407508458e-07 }
+{ 7 -5.48047634256175e+01 -2.58684964421561e+01 -2.81815270833170e+01 2.26411362504613e+00 2.29690389004612e+00 3.19458623696469e+00 1.10364770635907e-05 }
+{ 8 -5.35391754847833e+01 -2.86091917908134e+01 -2.77014033749501e+01 2.35920218420380e+00 2.26478846723743e+00 3.46874987731882e+00 6.75404068557273e-04 }
+{ 9 -5.27885494880809e+01 -3.12419446495915e+01 -2.99497458093391e+01 2.36790806182101e+00 2.19809133942232e+00 3.52478882611725e+00 3.34004115331666e-02 }
+{ 10 -5.47242161631938e+01 -3.41655199162296e+01 -3.35665050382163e+01 3.15780319260463e+00 2.88656948201839e+00 4.63579791213066e+00 1.11904063136874e-01 }
+{ 11 -5.77653272124527e+01 -3.46622641377806e+01 -3.47211878815046e+01 3.09463039397982e+00 2.86691018280063e+00 4.56856270156570e+00 3.85916465199101e-01 }
+{ 12 -6.09163663953313e+01 -3.41231275292329e+01 -3.76386790518445e+01 2.89094162092354e+00 2.72198005274929e+00 4.29539596628533e+00 3.76205921696464e-01 }
+{ 13 -6.41534423007589e+01 -3.20691912818279e+01 -4.19570576787027e+01 2.76158847718362e+00 2.62809517859576e+00 4.11481118293502e+00 1.51662969843632e-01 }
+{ 14 -6.78242478102291e+01 -2.91696650820161e+01 -4.74006890384804e+01 2.69798373777193e+00 2.57101659450794e+00 4.01339690685568e+00 2.76770147110698e-02 }
+{ 15 -7.14617286259954e+01 -2.67570653030172e+01 -5.33340382093196e+01 2.66310480633223e+00 2.51904224518003e+00 3.94217809603601e+00 6.26703771033725e-03 }
+{ 16 -7.49164160052653e+01 -2.52085963864997e+01 -5.91062806770410e+01 2.65328504066922e+00 2.47174343376316e+00 3.90588567009519e+00 2.50842619612602e-03 }
+{ 17 -7.79422692238458e+01 -2.39511779151302e+01 -6.36073345178309e+01 2.66680568523073e+00 2.42917100052550e+00 3.90348761592178e+00 2.18673001265044e-03 }
+{ 18 -7.98844262374229e+01 -2.14151389504662e+01 -6.91781740649465e+01 2.72908921460487e+00 2.38710759383801e+00 4.00389940709449e+00 5.03965456126912e-02 }
+{ 19 -7.78323491066015e+01 -1.98684855121203e+01 -6.85216258822774e+01 2.66477767065495e+00 2.26548246442088e+00 3.90490599989751e+00 7.79428889980746e-02 }
+{ 20 -7.47445194990673e+01 -1.86604767243458e+01 -6.62794782821372e+01 2.60639158203074e+00 2.22147704366507e+00 3.84064112916981e+00 9.58484972989865e-02 }
+{ 21 -7.10529931878871e+01 -1.83253304454397e+01 -6.40547034625945e+01 2.54627295502370e+00 2.18454038030856e+00 3.76917602559567e+00 8.31152700617539e-02 }
+{ 22 -6.71723329847952e+01 -1.94302687077719e+01 -6.20129011798078e+01 2.49722287672734e+00 2.15018487040934e+00 3.70029657549501e+00 6.06858341116941e-02 }
+{ 23 -6.31375442539958e+01 -2.18482808323738e+01 -6.04789733472713e+01 2.46990559587391e+00 2.11715704492173e+00 3.64123393890573e+00 2.81971968595822e-02 }
+{ 24 -5.94291297091534e+01 -2.53526410298525e+01 -5.98670716098233e+01 2.46542810407621e+00 2.08707776794722e+00 3.58936049627978e+00 9.79334126050189e-03 }
+{ 25 -5.65641149933323e+01 -2.97777450703607e+01 -5.99450546409849e+01 2.47879736022372e+00 2.06830839567543e+00 3.54151587128026e+00 2.84212107942730e-03 }
+{ 26 -5.48619622879256e+01 -3.48762946900475e+01 -6.14224869642238e+01 2.49984479938439e+00 2.07458282001166e+00 3.49697518642207e+00 7.10394883043102e-04 }
+}
+
+probability_grid
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+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+}
+
diff --git a/namd/tests/library/035_opes_metad_change_barrier/AutoDiff/test.restart.colvars.traj b/namd/tests/library/035_opes_metad_change_barrier/AutoDiff/test.restart.colvars.traj
new file mode 100644
index 000000000..43f5f99fe
--- /dev/null
+++ b/namd/tests/library/035_opes_metad_change_barrier/AutoDiff/test.restart.colvars.traj
@@ -0,0 +1,102 @@
+# step         phi1                   phi2                   phi3                   E_opes_metad1        
+         100   -5.23213129663781e+01  -3.36181901761447e+01  -3.43475258017865e+01   7.08513405199397e-02
+         101   -5.26835588680275e+01  -3.36785613595993e+01  -3.40265367334496e+01   1.22307176446318e-01
+         102   -5.31017463970030e+01  -3.37619580005755e+01  -3.38007006138179e+01   1.33638917012294e-01
+         103   -5.35649982755843e+01  -3.38715334632612e+01  -3.36419647167250e+01   1.04662570038119e-01
+         104   -5.40989856193309e+01  -3.40247014629082e+01  -3.35364448583298e+01   2.36607098978129e-02
+         105   -5.47242161631938e+01  -3.41655199162296e+01  -3.35665050382163e+01  -1.19645435776881e-01
+         106   -5.53720068700072e+01  -3.43439268303057e+01  -3.36818573956888e+01   8.63870926599487e-01
+         107   -5.59920174511107e+01  -3.45261026428561e+01  -3.38255238285980e+01   8.22651855534782e-01
+         108   -5.65783982766048e+01  -3.46135260742820e+01  -3.40150514928717e+01   7.66708510691591e-01
+         109   -5.71506070839258e+01  -3.46728134445630e+01  -3.43149826909027e+01   6.93188849583870e-01
+         110   -5.77653272124527e+01  -3.46622641377806e+01  -3.47211878815046e+01   5.93553817925363e-01
+         111   -5.84351257630453e+01  -3.46529573206668e+01  -3.52062878512344e+01   8.80998366667745e-01
+         112   -5.90948914813706e+01  -3.46095370423539e+01  -3.57228314737674e+01   8.22016743218853e-01
+         113   -5.97041269581870e+01  -3.44946318859712e+01  -3.63268970115680e+01   7.36887299143391e-01
+         114   -6.03038155578094e+01  -3.43098249121349e+01  -3.69449835492652e+01   6.22541001556392e-01
+         115   -6.09163663953313e+01  -3.41231275292329e+01  -3.76386790518445e+01   4.70089239726313e-01
+         116   -6.15530468540965e+01  -3.38543291000161e+01  -3.84173458481770e+01   6.91115148647001e-01
+         117   -6.21535412541856e+01  -3.34987618361139e+01  -3.91904792691714e+01   5.78524486151452e-01
+         118   -6.27726834341894e+01  -3.30972360070778e+01  -4.00499349340878e+01   4.14477681034740e-01
+         119   -6.34533123448129e+01  -3.25941138244480e+01  -4.09916699680268e+01   1.72232276916619e-01
+         120   -6.41534423007589e+01  -3.20691912818279e+01  -4.19570576787027e+01  -1.45325834944937e-01
+         121   -6.48911356358613e+01  -3.15326583307597e+01  -4.30302065720318e+01   1.31804436850888e-01
+         122   -6.56030367229594e+01  -3.09577539458501e+01  -4.41102257735356e+01  -8.01472824941535e-02
+         123   -6.63527807362309e+01  -3.03771593264012e+01  -4.52204723147245e+01  -3.67812407061841e-01
+         124   -6.70973296738063e+01  -2.97697114812185e+01  -4.62971286022398e+01  -7.39044187393325e-01
+         125   -6.78242478102291e+01  -2.91696650820161e+01  -4.74006890384804e+01  -1.20128297951447e+00
+         126   -6.85798096146445e+01  -2.86456308468672e+01  -4.85323913092009e+01  -7.93388059089953e-01
+         127   -6.93022224925259e+01  -2.81182370645092e+01  -4.96616468500697e+01  -1.00304950338775e+00
+         128   -7.00111593503533e+01  -2.76223474287107e+01  -5.08574305324354e+01  -1.28318620883920e+00
+         129   -7.07255322239486e+01  -2.71771141665555e+01  -5.20897926065997e+01  -1.65039808997058e+00
+         130   -7.14617286259954e+01  -2.67570653030172e+01  -5.33340382093196e+01  -2.11736080585642e+00
+         131   -7.21729140165116e+01  -2.63582688514556e+01  -5.45674137830641e+01  -1.56351127226665e+00
+         132   -7.28450722826360e+01  -2.60174393712689e+01  -5.57568626608619e+01  -1.74646642779897e+00
+         133   -7.35049383137114e+01  -2.57255328573066e+01  -5.68997514439196e+01  -1.98419551653040e+00
+         134   -7.42162159675892e+01  -2.54603534793405e+01  -5.80321750888914e+01  -2.30086296709219e+00
+         135   -7.49164160052653e+01  -2.52085963864997e+01  -5.91062806770410e+01  -2.68224741718788e+00
+         136   -7.56212512282609e+01  -2.49659562905434e+01  -6.01396986961454e+01  -2.00495187294924e+00
+         137   -7.62783496507071e+01  -2.47206347007121e+01  -6.10941255898694e+01  -2.14680117583952e+00
+         138   -7.68802279782750e+01  -2.44775590530462e+01  -6.19652552200586e+01  -2.32236714086483e+00
+         139   -7.74215080927867e+01  -2.42018137586930e+01  -6.28087093091003e+01  -2.53517105653213e+00
+         140   -7.79422692238458e+01  -2.39511779151302e+01  -6.36073345178309e+01  -2.77176236282561e+00
+         141   -7.84397574979530e+01  -2.37062421422757e+01  -6.43716547324520e+01  -2.00747755963002e+00
+         142   -7.88919967004951e+01  -2.34549861879960e+01  -6.50776611848225e+01  -2.08223029905326e+00
+         143   -7.92904819178336e+01  -2.32282130700676e+01  -6.57253254063704e+01  -2.17886134795513e+00
+         144   -7.96488252364640e+01  -2.29984686129730e+01  -6.63623906579396e+01  -2.30538237201318e+00
+         145   -7.99292433496165e+01  -2.28003838785961e+01  -6.68965436136229e+01  -2.43302983722173e+00
+         146   -8.01688754721295e+01  -2.26420758071871e+01  -6.74008536027630e+01  -1.65264539201472e+00
+         147   -8.03451639376327e+01  -2.24857616723764e+01  -6.78975825050218e+01  -1.69102139071973e+00
+         148   -8.04746903246219e+01  -2.23080071021041e+01  -6.82861787392061e+01  -1.73037061017358e+00
+         149   -8.05488739111358e+01  -2.21247936280831e+01  -6.86109266871389e+01  -1.76917802180920e+00
+         150   -8.05530993273524e+01  -2.19382850008900e+01  -6.88988081424275e+01  -1.80689241146364e+00
+         151   -8.04569731318324e+01  -2.17197873325150e+01  -6.91395863176869e+01  -1.05313985902837e+00
+         152   -8.03275844116819e+01  -2.15452726891816e+01  -6.93295363602206e+01  -1.06761606828815e+00
+         153   -8.01372476924055e+01  -2.13647714414201e+01  -6.94597492622723e+01  -1.08603371397557e+00
+         154   -7.99060271279048e+01  -2.12438726933139e+01  -6.95210970343270e+01  -1.10351920108898e+00
+         155   -7.96704245805672e+01  -2.11004349436717e+01  -6.95144181194189e+01  -1.12588848704901e+00
+         156   -7.93844794160208e+01  -2.08854120029832e+01  -6.94630173405457e+01  -4.42646635781805e-01
+         157   -7.90418650420194e+01  -2.06711940009700e+01  -6.93331524619366e+01  -4.70335504385237e-01
+         158   -7.86766125218920e+01  -2.04087494706718e+01  -6.91078139217827e+01  -5.17321458250740e-01
+         159   -7.82660633613980e+01  -2.01461201195595e+01  -6.88375021544528e+01  -5.87054745028232e-01
+         160   -7.78323491066015e+01  -1.98684855121203e+01  -6.85216258822774e+01  -6.83179320050953e-01
+         161   -7.73182488134974e+01  -1.95764031697985e+01  -6.81293460167581e+01  -8.46282771343664e-02
+         162   -7.67717767179611e+01  -1.93263435308920e+01  -6.77103494245537e+01  -1.58805234661701e-01
+         163   -7.61400244016591e+01  -1.90520627113121e+01  -6.72422933850422e+01  -2.73150729201449e-01
+         164   -7.54466767897994e+01  -1.88411612487085e+01  -6.67549296340225e+01  -4.18694540748237e-01
+         165   -7.47445194990673e+01  -1.86604767243458e+01  -6.62794782821372e+01  -5.94692471119179e-01
+         166   -7.40196457733155e+01  -1.85130745203829e+01  -6.58288376750030e+01  -1.84617823236290e-02
+         167   -7.32877822843184e+01  -1.84071215908619e+01  -6.53830495058378e+01  -1.31211255339520e-01
+         168   -7.25485313724511e+01  -1.83679706509571e+01  -6.49156041344898e+01  -2.84815003693701e-01
+         169   -7.18072822611417e+01  -1.83282489057819e+01  -6.44959396343763e+01  -4.76843024352110e-01
+         170   -7.10529931878871e+01  -1.83253304454397e+01  -6.40547034625945e+01  -7.14774128344936e-01
+         171   -7.02613228536242e+01  -1.84025934156075e+01  -6.36103049913621e+01  -1.22437627027570e-01
+         172   -6.94721132811858e+01  -1.85658014435907e+01  -6.31849741965920e+01  -2.49596286455228e-01
+         173   -6.87208407310612e+01  -1.87796121930652e+01  -6.27878304346152e+01  -4.15955739629614e-01
+         174   -6.79495561792733e+01  -1.90771787732258e+01  -6.24171359425142e+01  -6.40784838225773e-01
+         175   -6.71723329847952e+01  -1.94302687077719e+01  -6.20129011798078e+01  -9.34317792357348e-01
+         176   -6.63344153969249e+01  -1.97888884228132e+01  -6.16256104611748e+01  -3.16166398084941e-01
+         177   -6.54925124839364e+01  -2.02169637123623e+01  -6.13121057151730e+01  -4.78700577668898e-01
+         178   -6.47017517836483e+01  -2.07003999869849e+01  -6.10116420556196e+01  -7.04056328051694e-01
+         179   -6.39361922135085e+01  -2.12484107707006e+01  -6.07328838134070e+01  -1.00770851639037e+00
+         180   -6.31375442539958e+01  -2.18482808323738e+01  -6.04789733472713e+01  -1.41664306844204e+00
+         181   -6.23583178396391e+01  -2.25014308617863e+01  -6.02931316236108e+01  -7.41311821071633e-01
+         182   -6.15818797599503e+01  -2.31556036152980e+01  -6.01450221128663e+01  -9.29596866513268e-01
+         183   -6.08430263261882e+01  -2.39047526720903e+01  -6.00742817097231e+01  -1.21559201133193e+00
+         184   -6.01243448695098e+01  -2.46265153641353e+01  -5.99797529656409e+01  -1.59203212909241e+00
+         185   -5.94291297091534e+01  -2.53526410298525e+01  -5.98670716098233e+01  -2.06525755589057e+00
+         186   -5.87850199039281e+01  -2.61436260540284e+01  -5.98095635669010e+01  -1.29809459345998e+00
+         187   -5.81537991072899e+01  -2.69939188862332e+01  -5.97875023607165e+01  -1.50235081961876e+00
+         188   -5.75758416072170e+01  -2.78587009422530e+01  -5.97761356008898e+01  -1.80615656585219e+00
+         189   -5.70310814595065e+01  -2.88208382264580e+01  -5.98352811010850e+01  -2.25511161346432e+00
+         190   -5.65641149933323e+01  -2.97777450703607e+01  -5.99450546409849e+01  -2.81295627635234e+00
+         191   -5.61181926032509e+01  -3.08287110408082e+01  -6.01370140503415e+01  -1.96440053194721e+00
+         192   -5.57129403054804e+01  -3.18449358459660e+01  -6.03778850414261e+01  -2.20214903232201e+00
+         193   -5.53838709040895e+01  -3.28476803724125e+01  -6.07084677704497e+01  -2.55838923517214e+00
+         194   -5.50928926716473e+01  -3.38686843849801e+01  -6.10520579860784e+01  -3.04788978422210e+00
+         195   -5.48619622879256e+01  -3.48762946900475e+01  -6.14224869642238e+01  -3.64021827916164e+00
+         196   -5.46896731582450e+01  -3.59340342482959e+01  -6.18465810343490e+01  -2.67247657141876e+00
+         197   -5.45332878314677e+01  -3.70116249673545e+01  -6.23389916670730e+01  -2.91007467228482e+00
+         198   -5.44155806560706e+01  -3.80869837717188e+01  -6.28668809936490e+01  -3.28468185212618e+00
+         199   -5.43703550502914e+01  -3.91834715995736e+01  -6.33878985984449e+01  -3.79315865810497e+00
+         200   -5.43169087912697e+01  -4.03307300098552e+01  -6.39209806922414e+01  -4.38960335663214e+00
diff --git a/namd/tests/library/035_opes_metad_change_barrier/namd-version.txt b/namd/tests/library/035_opes_metad_change_barrier/namd-version.txt
new file mode 100644
index 000000000..e1d311c69
--- /dev/null
+++ b/namd/tests/library/035_opes_metad_change_barrier/namd-version.txt
@@ -0,0 +1,3 @@
+Info: NAMD 3.1alpha2 for Linux-x86_64-multicore
+colvars: Initializing the collective variables module, version 2024-06-04.
+colvars: Using NAMD interface, version "2023-12-05".
diff --git a/namd/tests/library/035_opes_metad_change_barrier/opes.in b/namd/tests/library/035_opes_metad_change_barrier/opes.in
new file mode 100644
index 000000000..27a526089
--- /dev/null
+++ b/namd/tests/library/035_opes_metad_change_barrier/opes.in
@@ -0,0 +1,52 @@
+colvarsTrajFrequency 1
+colvarsRestartFrequency 10
+
+colvar {
+    name phi1
+
+    dihedral {
+        group1 {atomNumbers {5}}
+        group2 {atomNumbers {7}}
+        group3 {atomNumbers {9}}
+        group4 {atomNumbers {15}}
+    }
+}
+
+colvar {
+    name phi2
+    lowerBoundary -180
+    upperBoundary 180
+    width 5.0
+    dihedral {
+        group1 {atomNumbers {15}}
+        group2 {atomNumbers {17}}
+        group3 {atomNumbers {19}}
+        group4 {atomNumbers {25}}
+    }
+}
+
+colvar {
+    name phi3
+    lowerBoundary -180
+    upperBoundary 180
+    width 5.0
+    dihedral {
+        name 003
+        group1 {atomNumbers {25}}
+        group2 {atomNumbers {27}}
+        group3 {atomNumbers {29}}
+        group4 {atomNumbers {35}}
+    }
+}
+
+opes_metad {
+    colvars phi1 phi2 phi3
+    newHillFrequency 5
+    barrier 10.0
+    adaptiveSigma on
+    neighborList on
+    printTrajectoryFrequency 1
+    pmf on
+    pmfColvars phi2 phi3
+    outputEnergy on
+}
diff --git a/namd/tests/library/035_opes_metad_change_barrier/opes.restart.in b/namd/tests/library/035_opes_metad_change_barrier/opes.restart.in
new file mode 100644
index 000000000..dd11a6961
--- /dev/null
+++ b/namd/tests/library/035_opes_metad_change_barrier/opes.restart.in
@@ -0,0 +1,52 @@
+colvarsTrajFrequency 1
+colvarsRestartFrequency 10
+
+colvar {
+    name phi1
+
+    dihedral {
+        group1 {atomNumbers {5}}
+        group2 {atomNumbers {7}}
+        group3 {atomNumbers {9}}
+        group4 {atomNumbers {15}}
+    }
+}
+
+colvar {
+    name phi2
+    lowerBoundary -180
+    upperBoundary 180
+    width 5.0
+    dihedral {
+        group1 {atomNumbers {15}}
+        group2 {atomNumbers {17}}
+        group3 {atomNumbers {19}}
+        group4 {atomNumbers {25}}
+    }
+}
+
+colvar {
+    name phi3
+    lowerBoundary -180
+    upperBoundary 180
+    width 5.0
+    dihedral {
+        name 003
+        group1 {atomNumbers {25}}
+        group2 {atomNumbers {27}}
+        group3 {atomNumbers {29}}
+        group4 {atomNumbers {35}}
+    }
+}
+
+opes_metad {
+    colvars phi1 phi2 phi3
+    newHillFrequency 5
+    barrier 5.0
+    adaptiveSigma on
+    neighborList on
+    printTrajectoryFrequency 1
+    pmf on
+    pmfColvars phi2 phi3
+    outputEnergy on
+}
diff --git a/namd/tests/library/035_opes_metad_change_barrier/test.namd b/namd/tests/library/035_opes_metad_change_barrier/test.namd
new file mode 100644
index 000000000..0e4ac08ca
--- /dev/null
+++ b/namd/tests/library/035_opes_metad_change_barrier/test.namd
@@ -0,0 +1,46 @@
+seed 1
+timestep            0.5
+
+parmfile            ../Common/trialanine.parm7
+coordinates         ../Common/../Common/trialanine_initial.pdb
+bincoordinates      ../Common/trialanine_string-15.coor
+temperature         300
+
+outputname          test
+outputenergies      1
+outputtiming        1000
+restartfreq         500000
+
+## SIMULATION PARAMETERS                                  
+# AMBER FF settings
+amber               on
+rigidBonds          water
+useSettle           on
+rigidTolerance      1.0e-8
+rigidIterations     100
+cutoff              9.0
+pairlistdist        11.0
+switching           off
+exclude             scaled1-4
+readexclusions      yes
+1-4scaling          0.83333333
+scnb                2.0
+zeromomentum        on
+ljcorrection        off
+watermodel          tip3
+
+nonbondedFreq       1 
+fullElectFrequency  1 
+stepspercycle       10
+splitpatch          hydrogen
+hgroupcutoff        2.8
+
+colvars             on
+colvarsConfig       opes.in
+
+langevin            on
+langevinDamping     10.0
+langevinTemp        300.0
+
+firsttimestep       0
+run                 100
diff --git a/namd/tests/library/035_opes_metad_change_barrier/test.restart.namd b/namd/tests/library/035_opes_metad_change_barrier/test.restart.namd
new file mode 100644
index 000000000..db37b72a5
--- /dev/null
+++ b/namd/tests/library/035_opes_metad_change_barrier/test.restart.namd
@@ -0,0 +1,47 @@
+seed 1
+timestep            0.5
+
+parmfile            ../Common/trialanine.parm7
+coordinates         ../Common/../Common/trialanine_initial.pdb
+bincoordinates      test.coor
+temperature         300
+
+outputname          test.restart
+outputenergies      1000
+outputtiming        1000
+restartfreq         500000
+
+## SIMULATION PARAMETERS                                  
+# AMBER FF settings
+amber               on
+rigidBonds          water
+useSettle           on
+rigidTolerance      1.0e-8
+rigidIterations     100
+cutoff              9.0
+pairlistdist        11.0
+switching           off
+exclude             scaled1-4
+readexclusions      yes
+1-4scaling          0.83333333
+scnb                2.0
+zeromomentum        on
+ljcorrection        off
+watermodel          tip3
+
+nonbondedFreq       1 
+fullElectFrequency  1 
+stepspercycle       10
+splitpatch          hydrogen
+hgroupcutoff        2.8
+
+colvars             on
+colvarsConfig       opes.restart.in
+colvarsInput        test.colvars.state
+
+langevin            on
+langevinDamping     10.0
+langevinTemp        300.0
+
+firsttimestep       0
+run                 100
diff --git a/namd/tests/library/Common/da.ndx b/namd/tests/library/Common/da.ndx
index 0d57429af..f844f37c4 100644
--- a/namd/tests/library/Common/da.ndx
+++ b/namd/tests/library/Common/da.ndx
@@ -112,3 +112,19 @@
         82        84        86        90        91        92        93        94
         97        99       101
 
+[ prot_N ]
+         1        12        22        32        42        52        62        72
+        82        97
+
+[ prot_CA ]
+         4        14        24        34        44        54        64        74
+        84        99
+
+[ prot_C ]
+        10        20        30        40        50        60        70        80
+        90        92
+
+[ prot_O ]
+        11        21        31        41        51        61        71        81
+        91        93
+
diff --git a/namd/tests/library/run_tests.sh b/namd/tests/library/run_tests.sh
index f8fa7edb1..95f64c676 100755
--- a/namd/tests/library/run_tests.sh
+++ b/namd/tests/library/run_tests.sh
@@ -40,6 +40,8 @@ while [ $# -ge 1 ]; do
   shift
 done
 
+
+
 TOPDIR=$(git rev-parse --show-toplevel)
 if [ ! -d ${TOPDIR} ] ; then
   echo "Error: cannot identify top project directory." >& 2
@@ -100,7 +102,7 @@ cleanup_files() {
     fi
     for f in ${script%.namd}.*diff; do if [ ! -s $f ]; then rm -f $f; fi; done # remove empty diffs only
     rm -f ${script%.namd}.*{BAK,old,backup}
-    for f in ${script%.namd}.*{state,state.stripped,out,traj,coor,vel,xsc,dcd,pmf,hills,grad,force,count,histogram?.dat,hist.dat,corrfunc.dat,histogram?.dx,count.dx,pmf.dx,output.dat}
+    for f in ${script%.namd}.*{state,state.stripped,out,traj,coor,vel,xsc,dcd,pmf,hills,grad,force,count,histogram?.dat,hist.dat,corrfunc.dat,histogram?.dx,count.dx,pmf.dx,output.dat,kernels.dat}
     do
       if [ ! -f "$f.diff" ]; then rm -f $f; fi # keep files that have a non-empty diff
     done
@@ -113,6 +115,8 @@ cleanup_files() {
 declare -a failed_tests
 declare -a failed_tests_low_prec
 
+TORCH_LINKED=false
+if { ldd $(which $BINARY) | grep -q libtorch[_a-zA-Z]*.so ; } then TORCH_LINKED=true ; fi
 
 for dir in ${DIRLIST} ; do
 
@@ -120,6 +124,11 @@ for dir in ${DIRLIST} ; do
     continue
   fi
 
+  if echo ${dir} | grep -q torchann && [ ${TORCH_LINKED} != "true" ] ; then 
+    echo "Directory ${dir} skipped."
+    continue
+  fi
+
   echo -ne "Entering $(${TPUT_BLUE})${dir}$(${TPUT_CLEAR}) ..."
   cd $dir
 
diff --git a/src/Makefile b/src/Makefile
index 96ba79d22..eebc27403 100644
--- a/src/Makefile
+++ b/src/Makefile
@@ -62,7 +62,7 @@ COLVARS_OBJS := $(COLVARS_SRCS:.cpp=.o) $(LEPTON_OBJS)
 	$(CXX) $(CXXFLAGS) $(COLVARS_INCFLAGS) $(LEPTON_INCFLAGS) -c -o $@ $<
 
 $(COLVARS_LIB):	Makefile.deps $(COLVARS_OBJS)
-	$(AR) $(ARFLAGS) $(COLVARS_LIB) $(COLVARS_OBJS) $(LEPTON_OBJS)
+	$(AR) $(ARFLAGS) $(COLVARS_LIB) $(COLVARS_OBJS) $(LEPTON_OBJS) 
 
 Makefile.deps: $(COLVARS_SRCS)
 	@echo > $@
diff --git a/src/colvar.cpp b/src/colvar.cpp
index 58eb87fd0..7e85eeb3b 100644
--- a/src/colvar.cpp
+++ b/src/colvar.cpp
@@ -21,6 +21,7 @@
 #include "colvarbias.h"
 #include "colvars_memstream.h"
 
+#include "colvarcomp_torchann.h"
 
 std::map<std::string, std::function<colvar::cvc *()>> colvar::global_cvc_map =
     std::map<std::string, std::function<colvar::cvc *()>>();
@@ -95,6 +96,12 @@ int colvar::init(std::string const &conf)
   if (error_code != COLVARS_OK) {
     return cvm::get_error();
   }
+#else
+  if (key_lookup(conf, "customFunction")) {
+    return cvm::error(
+        "Error: customFunction keyword is used, but the Lepton library is not available.\n",
+        COLVARS_NOT_IMPLEMENTED);
+  }
 #endif
 
   // Setup colvar as scripted function of components
@@ -495,8 +502,6 @@ int colvar::init_grid_parameters(std::string const &conf)
 {
   int error_code = COLVARS_OK;
 
-  colvarmodule *cv = cvm::main();
-
   cvm::real default_width = width;
 
   if (!key_already_set("width")) {
@@ -522,34 +527,68 @@ int colvar::init_grid_parameters(std::string const &conf)
 
   if (is_enabled(f_cv_scalar)) {
 
-    if (is_enabled(f_cv_single_cvc)) {
-      // Get the default boundaries from the component
+    // Record the CVC's intrinsic boundaries, and set them as default values for the user's choice
+    colvarvalue cvc_lower_boundary, cvc_upper_boundary;
+
+    if (is_enabled(f_cv_single_cvc)) { // Get the intrinsic boundaries of the CVC
+
       if (cvcs[0]->is_enabled(f_cvc_lower_boundary)) {
         enable(f_cv_lower_boundary);
         enable(f_cv_hard_lower_boundary);
-        lower_boundary =
+        lower_boundary = cvc_lower_boundary =
           *(reinterpret_cast<colvarvalue const *>(cvcs[0]->get_param_ptr("lowerBoundary")));
       }
+
       if (cvcs[0]->is_enabled(f_cvc_upper_boundary)) {
         enable(f_cv_upper_boundary);
         enable(f_cv_hard_upper_boundary);
-        upper_boundary =
-          *(reinterpret_cast<colvarvalue const *>(cvcs[0]->get_param_ptr("upperBoundary")));
+        upper_boundary = cvc_upper_boundary =
+            *(reinterpret_cast<colvarvalue const *>(cvcs[0]->get_param_ptr("upperBoundary")));
       }
     }
 
     if (get_keyval(conf, "lowerBoundary", lower_boundary, lower_boundary)) {
       enable(f_cv_lower_boundary);
-      // Because this is the user's choice, we cannot assume it is a true
-      // physical boundary
-      disable(f_cv_hard_lower_boundary);
+      if (is_enabled(f_cv_single_cvc) && is_enabled(f_cv_hard_lower_boundary)) {
+        if (cvm::sqrt(dist2(lower_boundary, cvc_lower_boundary))/width > colvar_boundaries_tol)  {
+          // The user choice is different from the CVC's default
+          disable(f_cv_hard_lower_boundary);
+        }
+      }
     }
 
     if (get_keyval(conf, "upperBoundary", upper_boundary, upper_boundary)) {
       enable(f_cv_upper_boundary);
-      disable(f_cv_hard_upper_boundary);
+      if (is_enabled(f_cv_single_cvc) && is_enabled(f_cv_hard_upper_boundary)) {
+        if (cvm::sqrt(dist2(upper_boundary, cvc_upper_boundary))/width > colvar_boundaries_tol)  {
+          disable(f_cv_hard_upper_boundary);
+        }
+      }
     }
 
+    get_keyval_feature(this, conf, "hardLowerBoundary", f_cv_hard_lower_boundary,
+                       is_enabled(f_cv_hard_lower_boundary));
+
+    get_keyval_feature(this, conf, "hardUpperBoundary", f_cv_hard_upper_boundary,
+                       is_enabled(f_cv_hard_upper_boundary));
+
+    get_keyval(conf, "expandBoundaries", expand_boundaries, expand_boundaries);
+
+    error_code |= parse_legacy_wall_params(conf);
+    error_code |= check_grid_parameters();
+  }
+
+  return error_code;
+}
+
+
+int colvar::parse_legacy_wall_params(std::string const &conf)
+{
+  int error_code = COLVARS_OK;
+  colvarmodule *cv = cvm::main();
+
+  if (is_enabled(f_cv_scalar)) {
+
     // Parse legacy wall options and set up a harmonicWalls bias if needed
     cvm::real lower_wall_k = 0.0, upper_wall_k = 0.0;
     cvm::real lower_wall = 0.0, upper_wall = 0.0;
@@ -603,13 +642,14 @@ harmonicWalls {\n\
     }
   }
 
-  get_keyval_feature(this, conf, "hardLowerBoundary", f_cv_hard_lower_boundary,
-                     is_enabled(f_cv_hard_lower_boundary));
+  return error_code;
+}
+
 
-  get_keyval_feature(this, conf, "hardUpperBoundary", f_cv_hard_upper_boundary,
-                     is_enabled(f_cv_hard_upper_boundary));
+int colvar::check_grid_parameters()
+{
+  int error_code = COLVARS_OK;
 
-  // consistency checks for boundaries and walls
   if (is_enabled(f_cv_lower_boundary) && is_enabled(f_cv_upper_boundary)) {
     if (lower_boundary >= upper_boundary) {
       error_code |= cvm::error("Error: the upper boundary, "+
@@ -620,7 +660,6 @@ harmonicWalls {\n\
     }
   }
 
-  get_keyval(conf, "expandBoundaries", expand_boundaries, expand_boundaries);
   if (expand_boundaries && periodic_boundaries()) {
     error_code |= cvm::error("Error: trying to expand boundaries that already "
                              "cover a whole period of a periodic colvar.\n",
@@ -851,12 +890,8 @@ void colvar::define_component_types()
   add_component_type<dipole_angle>("dipole angle", "dipoleAngle");
   add_component_type<dihedral>("dihedral", "dihedral");
   add_component_type<h_bond>("hydrogen bond", "hBond");
-
-  if (proxy->check_atom_name_selections_available() == COLVARS_OK) {
-    add_component_type<alpha_angles>("alpha helix", "alpha");
-    add_component_type<dihedPC>("dihedral principal component", "dihedralPC");
-  }
-
+  add_component_type<alpha_angles>("alpha helix", "alpha");
+  add_component_type<dihedPC>("dihedral principal component", "dihedralPC");
   add_component_type<orientation>("orientation", "orientation");
   add_component_type<orientation_angle>("orientation angle", "orientationAngle");
   add_component_type<orientation_proj>("orientation projection", "orientationProj");
@@ -888,6 +923,8 @@ void colvar::define_component_types()
 
   add_component_type<neuralNetwork>("neural network CV for other CVs", "neuralNetwork");
 
+  add_component_type<torchANN>("CV defined by PyTorch artifical neural network models", "torchANN");
+
   if (proxy->check_volmaps_available() == COLVARS_OK) {
     add_component_type<map_total>("total value of atomic map", "mapTotal");
   }
@@ -2184,12 +2221,10 @@ int colvar::set_cvc_param(std::string const &param_name, void const *new_value)
 bool colvar::periodic_boundaries(colvarvalue const &lb, colvarvalue const &ub) const
 {
   if (period > 0.0) {
-    if ( ((cvm::sqrt(this->dist2(lb, ub))) / this->width)
-         < 1.0E-10 ) {
+    if (((cvm::sqrt(this->dist2(lb, ub))) / this->width) < colvar_boundaries_tol) {
       return true;
     }
   }
-
   return false;
 }
 
diff --git a/src/colvar.h b/src/colvar.h
index 443e1e4bd..3c08b5cc5 100644
--- a/src/colvar.h
+++ b/src/colvar.h
@@ -263,6 +263,12 @@ class colvar : public colvarparse, public colvardeps {
   /// Init defaults for grid options
   int init_grid_parameters(std::string const &conf);
 
+  /// Consistency check for the grid paramaters
+  int check_grid_parameters();
+
+  /// Read legacy wall keyword (these are biases now)
+  int parse_legacy_wall_params(std::string const &conf);
+
   /// Init extended Lagrangian parameters
   int init_extended_Lagrangian(std::string const &conf);
 
@@ -633,6 +639,7 @@ class colvar : public colvarparse, public colvardeps {
   class euler_psi;
   class euler_theta;
   class neuralNetwork;
+  class torchANN;
   class customColvar;
 
   // non-scalar components
@@ -778,4 +785,10 @@ inline void colvar::reset_bias_force() {
   fb_actual.reset();
 }
 
+
+namespace {
+  // Tolerance parameter to decide when two boundaries coincide
+  constexpr cvm::real colvar_boundaries_tol = 1.0e-10;
+}
+
 #endif
diff --git a/src/colvar_rotation_derivative.h b/src/colvar_rotation_derivative.h
index 50f4f1aa9..ceaf728c3 100644
--- a/src/colvar_rotation_derivative.h
+++ b/src/colvar_rotation_derivative.h
@@ -5,11 +5,21 @@
 #include <type_traits>
 #include <cstring>
 
+#ifndef _noalias
+#if defined(__INTEL_COMPILER) || (defined(__PGI) && !defined(__NVCOMPILER))
+#define _noalias restrict
+#elif defined(__GNUC__) || defined(__INTEL_LLVM_COMPILER) || defined(__NVCOMPILER)
+#define _noalias __restrict
+#else
+#define _noalias
+#endif
+#endif
+
 /// \brief Helper function for loading the ia-th atom in the vector pos to x, y and z (C++11 SFINAE is used)
 template <typename T, typename std::enable_if<std::is_same<T, cvm::atom_pos>::value, bool>::type = true>
 inline void read_atom_coord(
   size_t ia, const std::vector<T>& pos,
-  cvm::real* x, cvm::real* y, cvm::real* z) {
+  cvm::real* _noalias x, cvm::real* _noalias y, cvm::real* _noalias z) {
   *x = pos[ia].x;
   *y = pos[ia].y;
   *z = pos[ia].z;
@@ -18,7 +28,7 @@ inline void read_atom_coord(
 template <typename T, typename std::enable_if<std::is_same<T, cvm::atom>::value, bool>::type = true>
 inline void read_atom_coord(
   size_t ia, const std::vector<T>& pos,
-  cvm::real* x, cvm::real* y, cvm::real* z) {
+  cvm::real* _noalias x, cvm::real* _noalias y, cvm::real* _noalias z) {
   *x = pos[ia].pos.x;
   *y = pos[ia].pos.y;
   *z = pos[ia].pos.z;
@@ -26,9 +36,9 @@ inline void read_atom_coord(
 
 /// \brief Helper enum class for specifying options in rotation_derivative::prepare_derivative
 enum class rotation_derivative_dldq {
-  /// Require the derivative of the leading eigenvalue with respect to the atom coordinats
+  /// Require the derivative of the leading eigenvalue with respect to the atom coordinates
   use_dl = 1 << 0,
-  /// Require the derivative of the leading eigenvector with respect to the atom coordinats
+  /// Require the derivative of the leading eigenvector with respect to the atom coordinates
   use_dq = 1 << 1
 };
 
@@ -327,12 +337,13 @@ struct rotation_derivative {
     *  @param[out] dq0_out The output of derivative of Q
     *  @param[out] ds_out  The output of derivative of overlap matrix S
     */
+  template <bool use_dl, bool use_dq, bool use_ds>
   void calc_derivative_impl(
     const cvm::rvector (&ds)[4][4],
-    cvm::rvector* const dl0_out,
-    cvm::vector1d<cvm::rvector>* const dq0_out,
-    cvm::matrix2d<cvm::rvector>* const ds_out) const {
-    if (ds_out != nullptr) {
+    cvm::rvector* _noalias const dl0_out,
+    cvm::vector1d<cvm::rvector>* _noalias const dq0_out,
+    cvm::matrix2d<cvm::rvector>* _noalias const ds_out) const {
+    if (use_ds) {
       // this code path is for debug_gradients, so not necessary to unroll the loop
       *ds_out = cvm::matrix2d<cvm::rvector>(4, 4);
       for (int i = 0; i < 4; ++i) {
@@ -341,7 +352,7 @@ struct rotation_derivative {
         }
       }
     }
-    if (dl0_out != nullptr) {
+    if (use_dl) {
       /* manually loop unrolling of the following loop:
         dl0_1.reset();
         for (size_t i = 0; i < 4; i++) {
@@ -367,7 +378,7 @@ struct rotation_derivative {
                  tmp_Q0Q0[3][2] * ds[3][2] +
                  tmp_Q0Q0[3][3] * ds[3][3];
     }
-    if (dq0_out != nullptr) {
+    if (use_dq) {
       // we can skip this check if a fixed-size array is used
       if (dq0_out->size() != 4) dq0_out->resize(4);
       /* manually loop unrolling of the following loop:
@@ -462,32 +473,21 @@ struct rotation_derivative {
     *  @param[out] ds_1_out  The output of derivative of overlap matrix S with
     *                        respect to ia-th atom of group 1
     */
+  template <bool use_dl, bool use_dq, bool use_ds>
   void calc_derivative_wrt_group1(
-    size_t ia, cvm::rvector* const dl0_1_out = nullptr,
-    cvm::vector1d<cvm::rvector>* const dq0_1_out = nullptr,
-    cvm::matrix2d<cvm::rvector>* const ds_1_out = nullptr) const {
-      if (dl0_1_out == nullptr && dq0_1_out == nullptr) return;
+    size_t ia, cvm::rvector* _noalias const dl0_1_out = nullptr,
+    cvm::vector1d<cvm::rvector>* _noalias const dq0_1_out = nullptr,
+    cvm::matrix2d<cvm::rvector>* _noalias const ds_1_out = nullptr) const {
+      // if (dl0_1_out == nullptr && dq0_1_out == nullptr) return;
       cvm::real a2x, a2y, a2z;
       // we can get rid of the helper function read_atom_coord if C++17 (constexpr) is available
       read_atom_coord(ia, m_pos2, &a2x, &a2y, &a2z);
-      cvm::rvector ds_1[4][4];
-      ds_1[0][0].set( a2x,  a2y,  a2z);
-      ds_1[1][0].set( 0.0,  a2z, -a2y);
-      ds_1[0][1] = ds_1[1][0];
-      ds_1[2][0].set(-a2z,  0.0,  a2x);
-      ds_1[0][2] = ds_1[2][0];
-      ds_1[3][0].set( a2y, -a2x,  0.0);
-      ds_1[0][3] = ds_1[3][0];
-      ds_1[1][1].set( a2x, -a2y, -a2z);
-      ds_1[2][1].set( a2y,  a2x,  0.0);
-      ds_1[1][2] = ds_1[2][1];
-      ds_1[3][1].set( a2z,  0.0,  a2x);
-      ds_1[1][3] = ds_1[3][1];
-      ds_1[2][2].set(-a2x,  a2y, -a2z);
-      ds_1[3][2].set( 0.0,  a2z,  a2y);
-      ds_1[2][3] = ds_1[3][2];
-      ds_1[3][3].set(-a2x, -a2y,  a2z);
-      calc_derivative_impl(ds_1, dl0_1_out, dq0_1_out, ds_1_out);
+      const cvm::rvector ds_1[4][4] = {
+        {{ a2x,  a2y,  a2z}, { 0.0, a2z,  -a2y}, {-a2z,  0.0,  a2x}, { a2y, -a2x,  0.0}},
+        {{ 0.0,  a2z, -a2y}, { a2x, -a2y, -a2z}, { a2y,  a2x,  0.0}, { a2z,  0.0,  a2x}},
+        {{-a2z,  0.0,  a2x}, { a2y,  a2x,  0.0}, {-a2x,  a2y, -a2z}, { 0.0,  a2z,  a2y}},
+        {{ a2y, -a2x,  0.0}, { a2z,  0.0,  a2x}, { 0.0,  a2z,  a2y}, {-a2x, -a2y,  a2z}}};
+      calc_derivative_impl<use_dl, use_dq, use_ds>(ds_1, dl0_1_out, dq0_1_out, ds_1_out);
     }
   /*! @brief Calculate the derivatives of S, the leading eigenvalue L and
     *         the leading eigenvector Q with respect to `m_pos2`
@@ -499,32 +499,21 @@ struct rotation_derivative {
     *  @param[out] ds_2_out  The output of derivative of overlap matrix S with
     *                        respect to ia-th atom of group 2
     */
+  template <bool use_dl, bool use_dq, bool use_ds>
   void calc_derivative_wrt_group2(
-    size_t ia, cvm::rvector* const dl0_2_out = nullptr,
-    cvm::vector1d<cvm::rvector>* const dq0_2_out = nullptr,
-    cvm::matrix2d<cvm::rvector>* const ds_2_out = nullptr) const {
-    if (dl0_2_out == nullptr && dq0_2_out == nullptr) return;
+    size_t ia, cvm::rvector* _noalias const dl0_2_out = nullptr,
+    cvm::vector1d<cvm::rvector>* _noalias const dq0_2_out = nullptr,
+    cvm::matrix2d<cvm::rvector>* _noalias const ds_2_out = nullptr) const {
+    // if (dl0_2_out == nullptr && dq0_2_out == nullptr) return;
     cvm::real a1x, a1y, a1z;
     // we can get rid of the helper function read_atom_coord if C++17 (constexpr) is available
     read_atom_coord(ia, m_pos1, &a1x, &a1y, &a1z);
-    cvm::rvector ds_2[4][4];
-    ds_2[0][0].set( a1x,  a1y,  a1z);
-    ds_2[1][0].set( 0.0, -a1z,  a1y);
-    ds_2[0][1] = ds_2[1][0];
-    ds_2[2][0].set( a1z,  0.0, -a1x);
-    ds_2[0][2] = ds_2[2][0];
-    ds_2[3][0].set(-a1y,  a1x,  0.0);
-    ds_2[0][3] = ds_2[3][0];
-    ds_2[1][1].set( a1x, -a1y, -a1z);
-    ds_2[2][1].set( a1y,  a1x,  0.0);
-    ds_2[1][2] = ds_2[2][1];
-    ds_2[3][1].set( a1z,  0.0,  a1x);
-    ds_2[1][3] = ds_2[3][1];
-    ds_2[2][2].set(-a1x,  a1y, -a1z);
-    ds_2[3][2].set( 0.0,  a1z,  a1y);
-    ds_2[2][3] = ds_2[3][2];
-    ds_2[3][3].set(-a1x, -a1y,  a1z);
-    calc_derivative_impl(ds_2, dl0_2_out, dq0_2_out, ds_2_out);
+    const cvm::rvector ds_2[4][4] = {
+      {{ a1x,  a1y,  a1z}, { 0.0, -a1z,  a1y}, { a1z,  0.0, -a1x}, {-a1y,  a1x,  0.0}},
+      {{ 0.0, -a1z,  a1y}, { a1x, -a1y, -a1z}, { a1y,  a1x,  0.0}, { a1z,  0.0,  a1x}},
+      {{ a1z,  0.0, -a1x}, { a1y,  a1x,  0.0}, {-a1x,  a1y, -a1z}, { 0.0,  a1z,  a1y}},
+      {{-a1y,  a1x,  0.0}, { a1z,  0.0,  a1x}, { 0.0,  a1z,  a1y}, {-a1x, -a1y,  a1z}}};
+    calc_derivative_impl<use_dl, use_dq, use_ds>(ds_2, dl0_2_out, dq0_2_out, ds_2_out);
   }
 };
 
@@ -585,10 +574,7 @@ void debug_gradients(
   cvm::real S_new_eigval[4];
   cvm::real S_new_eigvec[4][4];
   for (size_t ia = 0; ia < pos2.size(); ++ia) {
-    // cvm::real const &a1x = pos1[ia].x;
-    // cvm::real const &a1y = pos1[ia].y;
-    // cvm::real const &a1z = pos1[ia].z;
-    deriv.calc_derivative_wrt_group2(ia, &dl0_2, &dq0_2, &ds_2);
+    deriv.template calc_derivative_wrt_group2<true, true, true>(ia, &dl0_2, &dq0_2, &ds_2);
     // make an infitesimal move along each cartesian coordinate of
     // this atom, and solve again the eigenvector problem
     for (size_t comp = 0; comp < 3; comp++) {
diff --git a/src/colvaratoms.cpp b/src/colvaratoms.cpp
index e15b9301a..054db505f 100644
--- a/src/colvaratoms.cpp
+++ b/src/colvaratoms.cpp
@@ -673,7 +673,7 @@ int cvm::atom_group::add_atom_numbers(std::string const &numbers_conf)
 }
 
 
-int cvm::atom_group::add_index_group(std::string const &index_group_name)
+int cvm::atom_group::add_index_group(std::string const &index_group_name, bool silent)
 {
   std::vector<std::string> const &index_group_names =
     cvm::main()->index_group_names;
@@ -687,7 +687,10 @@ int cvm::atom_group::add_index_group(std::string const &index_group_name)
   }
 
   if (i_group >= index_group_names.size()) {
-    return cvm::error("Error: could not find index group "+
+    if (silent)
+      return COLVARS_INPUT_ERROR;
+    else
+      return cvm::error("Error: could not find index group "+
                       index_group_name+" among those already provided.\n",
                       COLVARS_INPUT_ERROR);
   }
@@ -1055,6 +1058,14 @@ void cvm::atom_group::calc_apply_roto_translation()
     }
   }
 
+  if (is_enabled(f_ag_fit_gradients) && !b_dummy) {
+    // Save the unrotated frame for fit gradients
+    pos_unrotated.resize(size());
+    for (size_t i = 0; i < size(); ++i) {
+      pos_unrotated[i] = atoms[i].pos;
+    }
+  }
+
   if (is_enabled(f_ag_rotate)) {
     // rotate the group (around the center of geometry if f_ag_center is
     // enabled, around the origin otherwise)
@@ -1217,23 +1228,30 @@ void cvm::atom_group::calc_fit_gradients()
   if (cvm::debug())
     cvm::log("Calculating fit gradients.\n");
 
+  cvm::atom_group *group_for_fit = fitting_group ? fitting_group : this;
+
+  auto accessor_main = [this](size_t i){return atoms[i].grad;};
+  auto accessor_fitting = [&group_for_fit](size_t j, const cvm::rvector& grad){group_for_fit->fit_gradients[j] = grad;};
   if (is_enabled(f_ag_center) && is_enabled(f_ag_rotate))
-    calc_fit_gradients_impl<true, true>();
+    calc_fit_forces_impl<true, true>(accessor_main, accessor_fitting);
   if (is_enabled(f_ag_center) && !is_enabled(f_ag_rotate))
-    calc_fit_gradients_impl<true, false>();
+    calc_fit_forces_impl<true, false>(accessor_main, accessor_fitting);
   if (!is_enabled(f_ag_center) && is_enabled(f_ag_rotate))
-    calc_fit_gradients_impl<false, true>();
+    calc_fit_forces_impl<false, true>(accessor_main, accessor_fitting);
   if (!is_enabled(f_ag_center) && !is_enabled(f_ag_rotate))
-    calc_fit_gradients_impl<false, false>();
+    calc_fit_forces_impl<false, false>(accessor_main, accessor_fitting);
 
   if (cvm::debug())
     cvm::log("Done calculating fit gradients.\n");
 }
 
 
-template <bool B_ag_center, bool B_ag_rotate>
-void cvm::atom_group::calc_fit_gradients_impl() {
-  cvm::atom_group *group_for_fit = fitting_group ? fitting_group : this;
+template <bool B_ag_center, bool B_ag_rotate,
+          typename main_force_accessor_T, typename fitting_force_accessor_T>
+void cvm::atom_group::calc_fit_forces_impl(
+  main_force_accessor_T accessor_main,
+  fitting_force_accessor_T accessor_fitting) const {
+  const cvm::atom_group *group_for_fit = fitting_group ? fitting_group : this;
   // the center of geometry contribution to the gradients
   cvm::rvector atom_grad;
   // the rotation matrix contribution to the gradients
@@ -1243,17 +1261,13 @@ void cvm::atom_group::calc_fit_gradients_impl() {
   cvm::vector1d<cvm::rvector> dq0_1(4);
   // loop 1: iterate over the current atom group
   for (size_t i = 0; i < size(); i++) {
-    cvm::atom_pos pos_orig;
     if (B_ag_center) {
-      atom_grad += atoms[i].grad;
-      if (B_ag_rotate) pos_orig = rot_inv * (atoms[i].pos - ref_pos_cog);
-    } else {
-      if (B_ag_rotate) pos_orig = atoms[i].pos;
+      atom_grad += accessor_main(i);
     }
     if (B_ag_rotate) {
       // calculate \partial(R(q) \vec{x}_i)/\partial q) \cdot \partial\xi/\partial\vec{x}_i
       cvm::quaternion const dxdq =
-        rot.q.position_derivative_inner(pos_orig, atoms[i].grad);
+        rot.q.position_derivative_inner(pos_unrotated[i], accessor_main(i));
       sum_dxdq[0] += dxdq[0];
       sum_dxdq[1] += dxdq[1];
       sum_dxdq[2] += dxdq[2];
@@ -1261,26 +1275,45 @@ void cvm::atom_group::calc_fit_gradients_impl() {
     }
   }
   if (B_ag_center) {
-    if (B_ag_rotate) atom_grad = rot.inverse().matrix() * atom_grad;
+    if (B_ag_rotate) atom_grad = rot_inv * atom_grad;
     atom_grad *= (-1.0)/(cvm::real(group_for_fit->size()));
   }
   // loop 2: iterate over the fitting group
   if (B_ag_rotate) rot_deriv->prepare_derivative(rotation_derivative_dldq::use_dq);
   for (size_t j = 0; j < group_for_fit->size(); j++) {
+    cvm::rvector fitting_force_grad{0, 0, 0};
     if (B_ag_center) {
-      group_for_fit->fit_gradients[j] = atom_grad;
+      fitting_force_grad += atom_grad;
     }
     if (B_ag_rotate) {
-      rot_deriv->calc_derivative_wrt_group1(j, nullptr, &dq0_1);
+      rot_deriv->calc_derivative_wrt_group1<false, true, false>(j, nullptr, &dq0_1);
       // multiply by {\partial q}/\partial\vec{x}_j and add it to the fit gradients
-      group_for_fit->fit_gradients[j] += sum_dxdq[0] * dq0_1[0] +
-                                          sum_dxdq[1] * dq0_1[1] +
-                                          sum_dxdq[2] * dq0_1[2] +
-                                          sum_dxdq[3] * dq0_1[3];
+      fitting_force_grad += sum_dxdq[0] * dq0_1[0] +
+                            sum_dxdq[1] * dq0_1[1] +
+                            sum_dxdq[2] * dq0_1[2] +
+                            sum_dxdq[3] * dq0_1[3];
+    }
+    if (cvm::debug()) {
+      cvm::log(cvm::to_str(fitting_force_grad));
     }
+    accessor_fitting(j, fitting_force_grad);
   }
 }
 
+template <typename main_force_accessor_T, typename fitting_force_accessor_T>
+void cvm::atom_group::calc_fit_forces(
+  main_force_accessor_T accessor_main,
+  fitting_force_accessor_T accessor_fitting) const {
+  if (is_enabled(f_ag_center) && is_enabled(f_ag_rotate))
+    calc_fit_forces_impl<true, true, main_force_accessor_T, fitting_force_accessor_T>(accessor_main, accessor_fitting);
+  if (is_enabled(f_ag_center) && !is_enabled(f_ag_rotate))
+    calc_fit_forces_impl<true, false, main_force_accessor_T, fitting_force_accessor_T>(accessor_main, accessor_fitting);
+  if (!is_enabled(f_ag_center) && is_enabled(f_ag_rotate))
+    calc_fit_forces_impl<false, true, main_force_accessor_T, fitting_force_accessor_T>(accessor_main, accessor_fitting);
+  if (!is_enabled(f_ag_center) && !is_enabled(f_ag_rotate))
+    calc_fit_forces_impl<false, false, main_force_accessor_T, fitting_force_accessor_T>(accessor_main, accessor_fitting);
+}
+
 
 std::vector<cvm::atom_pos> cvm::atom_group::positions() const
 {
@@ -1452,17 +1485,72 @@ void cvm::atom_group::apply_force(cvm::rvector const &force)
     return;
   }
 
-  if (is_enabled(f_ag_rotate)) {
+  auto ag_force = get_group_force_object();
+  for (size_t i = 0; i < size(); ++i) {
+    ag_force.add_atom_force(i, atoms[i].mass / total_mass * force);
+  }
+}
 
-    const auto rot_inv = rot.inverse().matrix();
-    for (cvm::atom_iter ai = this->begin(); ai != this->end(); ai++) {
-      ai->apply_force(rot_inv * ((ai->mass/total_mass) * force));
+cvm::atom_group::group_force_object cvm::atom_group::get_group_force_object() {
+  return cvm::atom_group::group_force_object(this);
+}
+
+cvm::atom_group::group_force_object::group_force_object(cvm::atom_group* ag):
+m_ag(ag), m_group_for_fit(m_ag->fitting_group ? m_ag->fitting_group : m_ag),
+m_has_fitting_force(m_ag->is_enabled(f_ag_center) || m_ag->is_enabled(f_ag_rotate)) {
+  if (m_has_fitting_force) {
+    if (m_ag->group_forces.size() != m_ag->size()) {
+      m_ag->group_forces.assign(m_ag->size(), 0);
+    } else {
+      std::fill(m_ag->group_forces.begin(),
+                m_ag->group_forces.end(), 0);
     }
+  }
+}
 
+cvm::atom_group::group_force_object::~group_force_object() {
+  if (m_has_fitting_force) {
+    apply_force_with_fitting_group();
+  }
+}
+
+void cvm::atom_group::group_force_object::add_atom_force(size_t i, const cvm::rvector& force) {
+  if (m_has_fitting_force) {
+    m_ag->group_forces[i] += force;
   } else {
+    // Apply the force directly if we don't use fitting
+    (*m_ag)[i].apply_force(force);
+  }
+}
 
-    for (cvm::atom_iter ai = this->begin(); ai != this->end(); ai++) {
-      ai->apply_force((ai->mass/total_mass) * force);
+void cvm::atom_group::group_force_object::apply_force_with_fitting_group() {
+  const cvm::rmatrix rot_inv = m_ag->rot.inverse().matrix();
+  if (cvm::debug()) {
+    cvm::log("Applying force on main group " + m_ag->name + ":\n");
+  }
+  for (size_t ia = 0; ia < m_ag->size(); ++ia) {
+    const cvm::rvector f_ia = rot_inv * m_ag->group_forces[ia];
+    (*m_ag)[ia].apply_force(f_ia);
+    if (cvm::debug()) {
+      cvm::log(cvm::to_str(f_ia));
+    }
+  }
+  // Gradients are only available with scalar components, so for a scalar component,
+  // if f_ag_fit_gradients is disabled, then the forces on the fitting group is not
+  // computed. For a vector component, we can only know the forces on the fitting
+  // group, but checking this flag can mimic results that the users expect (if
+  // "enableFitGradients no" then there is no force on the fitting group).
+  if (!m_ag->b_dummy && m_ag->is_enabled(f_ag_fit_gradients)) {
+    auto accessor_main = [this](size_t i){return m_ag->group_forces[i];};
+    auto accessor_fitting = [this](size_t j, const cvm::rvector& fitting_force){
+      (*(m_group_for_fit))[j].apply_force(fitting_force);
+    };
+    if (cvm::debug()) {
+      cvm::log("Applying force on the fitting group of main group" + m_ag->name + ":\n");
+    }
+    m_ag->calc_fit_forces(accessor_main, accessor_fitting);
+    if (cvm::debug()) {
+      cvm::log("Done applying force on the fitting group of main group" + m_ag->name + ":\n");
     }
   }
 }
diff --git a/src/colvaratoms.h b/src/colvaratoms.h
index d16ca7bd5..528e849df 100644
--- a/src/colvaratoms.h
+++ b/src/colvaratoms.h
@@ -194,7 +194,7 @@ class colvarmodule::atom_group
 
   int add_atom_numbers(std::string const &numbers_conf);
   int add_atoms_of_group(atom_group const * ag);
-  int add_index_group(std::string const &index_group_name);
+  int add_index_group(std::string const &index_group_name, bool silent = false);
   int add_atom_numbers_range(std::string const &range_conf);
   int add_atom_name_residue_range(std::string const &psf_segid,
                                   std::string const &range_conf);
@@ -257,8 +257,63 @@ class colvarmodule::atom_group
   /// \brief Index in the colvarproxy arrays (if the group is scalable)
   int index;
 
+  /// \brief The temporary forces acting on the main group atoms.
+  ///        Currently this is only used for calculating the fitting group forces for
+  ///        non-scalar components.
+  std::vector<cvm::rvector> group_forces;
+
 public:
 
+  /*! @class group_force_object
+   *  @brief A helper class for applying forces on an atom group in a way that
+   *         is aware of the fitting group. NOTE: you are encouraged to use
+   *         get_group_force_object() to get an instance of group_force_object
+   *         instead of constructing directly.
+   */
+  class group_force_object {
+  public:
+    /*! @brief Constructor of group_force_object
+     *  @param ag The pointer to the atom group that forces will be applied on.
+     */
+    group_force_object(cvm::atom_group* ag);
+    /*! @brief Destructor of group_force_object
+     */
+    ~group_force_object();
+    /*! @brief Apply force to atom i
+     *  @param i The i-th of atom in the atom group.
+     *  @param force The force being added to atom i.
+     *
+     * The function can be used as follows,
+     * @code
+     *       // In your colvar::cvc::apply_force() loop of a component:
+     *       auto ag_force = atoms->get_group_force_object();
+     *       for (ia = 0; ia < atoms->size(); ia++) {
+     *         const cvm::rvector f = compute_force_on_atom_ia();
+     *         ag_force.add_atom_force(ia, f);
+     *       }
+     * @endcode
+     * There are actually two scenarios under the hood:
+     * (i) If the atom group does not have a fitting group, then the force is
+     *     added to atom i directly;
+     * (ii) If the atom group has a fitting group, the force on atom i will just
+     *      be temporary stashed into ag->group_forces. At the end of the loop
+     *      of apply_force(), the destructor ~group_force_object() will be called,
+     *      which then call apply_force_with_fitting_group(). The forces on the
+     *      main group will be rotated back by multiplying ag->group_forces with
+     *      the inverse rotation. The forces on the fitting group (if
+     *      enableFitGradients is on) will be calculated by calling
+     *      calc_fit_forces.
+     */
+    void add_atom_force(size_t i, const cvm::rvector& force);
+  private:
+    cvm::atom_group* m_ag;
+    cvm::atom_group* m_group_for_fit;
+    bool m_has_fitting_force;
+    void apply_force_with_fitting_group();
+  };
+
+  group_force_object get_group_force_object();
+
   inline cvm::atom & operator [] (size_t const i)
   {
     return atoms[i];
@@ -423,6 +478,9 @@ class colvarmodule::atom_group
   /// \brief Center of geometry before any fitting
   cvm::atom_pos cog_orig;
 
+  /// \brief Unrotated atom positions for fit gradients
+  std::vector<cvm::atom_pos> pos_unrotated;
+
 public:
 
   /// \brief Return the center of geometry of the atomic positions
@@ -497,15 +555,60 @@ class colvarmodule::atom_group
   /// \brief Calculate the derivatives of the fitting transformation
   void calc_fit_gradients();
 
-/*! @brief  Actual implementation of `calc_fit_gradients`. The template is
+/*! @brief  Actual implementation of `calc_fit_gradients` and
+ *          `calc_fit_forces`. The template is
  *          used to avoid branching inside the loops in case that the CPU
  *          branch prediction is broken (or further migration to GPU code).
  *  @tparam B_ag_center Centered the reference to origin? This should follow
  *          the value of `is_enabled(f_ag_center)`.
  *  @tparam B_ag_rotate Calculate the optimal rotation? This should follow
  *          the value of `is_enabled(f_ag_rotate)`.
+ *  @tparam main_force_accessor_T The type of accessor of the main
+ *          group forces or gradients acting on the rotated frame.
+ *  @tparam fitting_force_accessor_T The type of accessor of the fitting group
+ *          forces or gradients.
+ *  @param accessor_main The accessor of the main group forces or gradients.
+ *         accessor_main(i) should return the i-th force or gradient of the
+ *         rotated main group.
+ *  @param accessor_fitting The accessor of the fitting group forces or gradients.
+ *         accessor_fitting(j, v) should store/apply the j-th atom gradient or
+ *         force in the fitting group.
+ *
+ *  This function is used to (i) project the gradients of CV with respect to
+ *  rotated main group atoms to fitting group atoms, or (ii) project the forces
+ *  on rotated main group atoms to fitting group atoms, by the following two steps
+ *  (using the goal (ii) for example):
+ *  (1) Loop over the positions of main group atoms and call cvm::quaternion::position_derivative_inner
+ *      to project the forces on rotated main group atoms to the forces on quaternion.
+ *  (2) Loop over the positions of fitting group atoms, compute the gradients of
+ *      \f$\mathbf{q}\f$ with respect to the position of each atom, and then multiply
+ *      that with the force on \f$\mathbf{q}\f$ (chain rule).
+ */
+  template <bool B_ag_center, bool B_ag_rotate,
+            typename main_force_accessor_T, typename fitting_force_accessor_T>
+  void calc_fit_forces_impl(
+    main_force_accessor_T accessor_main,
+    fitting_force_accessor_T accessor_fitting) const;
+
+/*! @brief  Calculate or apply the fitting group forces from the main group forces.
+ *  @tparam main_force_accessor_T The type of accessor of the main
+ *          group forces or gradients.
+ *  @tparam fitting_force_accessor_T The type of accessor of the fitting group
+ *          forces or gradients.
+ *  @param accessor_main The accessor of the main group forces or gradients.
+ *         accessor_main(i) should return the i-th force or gradient of the
+ *         main group.
+ *  @param accessor_fitting The accessor of the fitting group forces or gradients.
+ *         accessor_fitting(j, v) should store/apply the j-th atom gradient or
+ *         force in the fitting group.
+ *
+ *  This function just dispatches the parameters to calc_fit_forces_impl that really
+ *  performs the calculations.
  */
-  template <bool B_ag_center, bool B_ag_rotate> void calc_fit_gradients_impl();
+  template <typename main_force_accessor_T, typename fitting_force_accessor_T>
+  void calc_fit_forces(
+    main_force_accessor_T accessor_main,
+    fitting_force_accessor_T accessor_fitting) const;
 
   /// \brief Derivatives of the fitting transformation
   std::vector<cvm::atom_pos> fit_gradients;
diff --git a/src/colvarbias.cpp b/src/colvarbias.cpp
index fdffdc179..be3e3f37d 100644
--- a/src/colvarbias.cpp
+++ b/src/colvarbias.cpp
@@ -704,7 +704,7 @@ int colvarbias::read_state_string(char const *buffer)
 
 
 std::ostream &colvarbias::write_state_data_key(std::ostream &os, std::string const &key,
-                                               bool header)
+                                               bool header) const
 {
   os << (header ? "\n" : "") << key << (header ? "\n" : " ");
   return os;
@@ -712,7 +712,7 @@ std::ostream &colvarbias::write_state_data_key(std::ostream &os, std::string con
 
 
 cvm::memory_stream &colvarbias::write_state_data_key(cvm::memory_stream &os, std::string const &key,
-                                                     bool /* header */)
+                                                     bool /* header */) const
 {
   os << std::string(key);
   return os;
diff --git a/src/colvarbias.h b/src/colvarbias.h
index 03f93f431..39cfeae14 100644
--- a/src/colvarbias.h
+++ b/src/colvarbias.h
@@ -174,14 +174,14 @@ class colvarbias
   /// \param[in,out] os Output stream
   /// \param[in] key  Keyword labeling the header block
   /// \param[in] header  Whether this is the header of a multi-line segment vs a single line
-  std::ostream &write_state_data_key(std::ostream &os, std::string const &key, bool header = true);
+  std::ostream &write_state_data_key(std::ostream &os, std::string const &key, bool header = true) const;
 
   /// Write a keyword header for a data sequence to an unformatted stream
   /// \param[in,out] os Output stream
   /// \param[in] key  Keyword labeling the header block
   /// \param[in] header  Ignored
   cvm::memory_stream &write_state_data_key(cvm::memory_stream &os, std::string const &key,
-                                           bool header = true);
+                                           bool header = true) const;
 
 private:
 
diff --git a/src/colvarbias_abf.cpp b/src/colvarbias_abf.cpp
index 632765086..db6ee6d57 100644
--- a/src/colvarbias_abf.cpp
+++ b/src/colvarbias_abf.cpp
@@ -87,13 +87,19 @@ int colvarbias_abf::init(std::string const &conf)
   get_keyval(conf, "shared", shared_on, false);
   if (shared_on) {
     cvm::main()->cite_feature("Multiple-walker ABF implementation");
-    if ((proxy->replica_enabled() != COLVARS_OK) ||
-        (proxy->num_replicas() <= 1)) {
-      return cvm::error("Error: shared ABF requires more than one replica.",
-                        COLVARS_INPUT_ERROR);
-    }
-    cvm::log("shared ABF will be applied among "+
-             cvm::to_str(proxy->num_replicas()) + " replicas.\n");
+    cvm::main()->cite_feature("Updated multiple-walker ABF implementation");
+
+
+    // Cannot check this here because the replica communicator is obtained later
+    // in Gromacs
+
+    // if ((proxy->check_replicas_enabled() != COLVARS_OK) ||
+    //     (proxy->num_replicas() <= 1)) {
+    //   return cvm::error("Error: shared ABF requires more than one replica.",
+    //                     COLVARS_INPUT_ERROR);
+    // }
+    // cvm::log("shared ABF will be applied among "+
+    //          cvm::to_str(proxy->num_replicas()) + " replicas.\n");
 
     // If shared_freq is not set, we default to output_freq
     get_keyval(conf, "sharedFreq", shared_freq, output_freq);
@@ -525,7 +531,7 @@ int colvarbias_abf::replica_share() {
 
   colvarproxy *proxy = cvm::main()->proxy;
 
-  if (proxy->replica_enabled() != COLVARS_OK) {
+  if (proxy->check_replicas_enabled() != COLVARS_OK) {
     cvm::error("Error: shared ABF: No replicas.\n");
     return COLVARS_ERROR;
   }
diff --git a/src/colvarbias_meta.cpp b/src/colvarbias_meta.cpp
index 905cd1788..ee9a5d601 100644
--- a/src/colvarbias_meta.cpp
+++ b/src/colvarbias_meta.cpp
@@ -11,24 +11,6 @@
 #include <iomanip>
 #include <algorithm>
 
-// Define function to get the absolute path of a replica file
-#if defined(_WIN32) && !defined(__CYGWIN__)
-#include <direct.h>
-#define GETCWD(BUF, SIZE) ::_getcwd(BUF, SIZE)
-#define PATHSEP "\\"
-#else
-#include <unistd.h>
-#define GETCWD(BUF, SIZE) ::getcwd(BUF, SIZE)
-#define PATHSEP "/"
-#endif
-
-#ifdef __cpp_lib_filesystem
-// When std::filesystem is available, use it
-#include <filesystem>
-#undef GETCWD
-#define GETCWD(BUF, SIZE) (std::filesystem::current_path().string().c_str())
-#endif
-
 #include "colvarmodule.h"
 #include "colvarproxy.h"
 #include "colvar.h"
@@ -209,7 +191,7 @@ int colvarbias_meta::init_replicas_params(std::string const &conf)
 
     get_keyval(conf, "replicaID", replica_id, replica_id);
     if (!replica_id.size()) {
-      if (proxy->replica_enabled() == COLVARS_OK) {
+      if (proxy->check_replicas_enabled() == COLVARS_OK) {
         // Obtain replicaID from the communicator
         replica_id = cvm::to_str(proxy->replica_index());
         cvm::log("Setting replicaID from communication layer: replicaID = "+
@@ -451,8 +433,11 @@ int colvarbias_meta::update()
   error_code |= update_grid_params();
   // add new biasing energy/forces
   error_code |= update_bias();
-  // update grid content to reflect new bias
-  error_code |= update_grid_data();
+
+  if (use_grids) {
+    // update grid content to reflect new bias
+    error_code |= update_grid_data();
+  }
 
   if (comm != single_replica &&
       (cvm::step_absolute() % replica_update_freq) == 0) {
@@ -670,11 +655,20 @@ int colvarbias_meta::calc_energy(std::vector<colvarvalue> const *values)
     replicas[ir]->bias_energy = 0.0;
   }
 
-  std::vector<int> const curr_bin = values ?
-    hills_energy->get_colvars_index(*values) :
-    hills_energy->get_colvars_index();
+  bool index_ok = false;
+  std::vector<int> curr_bin;
+
+  if (use_grids) {
+
+    curr_bin = values ?
+      hills_energy->get_colvars_index(*values) :
+      hills_energy->get_colvars_index();
+
+    index_ok = hills_energy->index_ok(curr_bin);
+
+  }
 
-  if (hills_energy->index_ok(curr_bin)) {
+  if ( index_ok ) {
     // index is within the grid: get the energy from there
     for (ir = 0; ir < replicas.size(); ir++) {
 
@@ -723,11 +717,20 @@ int colvarbias_meta::calc_forces(std::vector<colvarvalue> const *values)
     }
   }
 
-  std::vector<int> const curr_bin = values ?
-    hills_energy->get_colvars_index(*values) :
-    hills_energy->get_colvars_index();
+  bool index_ok = false;
+  std::vector<int> curr_bin;
 
-  if (hills_energy->index_ok(curr_bin)) {
+  if (use_grids) {
+
+    curr_bin = values ?
+      hills_energy->get_colvars_index(*values) :
+      hills_energy->get_colvars_index();
+
+    index_ok = hills_energy->index_ok(curr_bin);
+
+  }
+
+  if ( index_ok ) {
     for (ir = 0; ir < replicas.size(); ir++) {
       cvm::real const *f = &(replicas[ir]->hills_energy_gradients->value(curr_bin));
       for (ic = 0; ic < num_variables(); ic++) {
@@ -1718,29 +1721,17 @@ int colvarbias_meta::setup_output()
 
   if (comm == multiple_replicas) {
 
-    // TODO: one may want to specify the path manually for intricated filesystems?
-    char *pwd = new char[3001];
-    if (GETCWD(pwd, 3000) == nullptr) {
-      if (pwd != nullptr) { //
-        delete[] pwd;
-      }
-      return cvm::error("Error: cannot get the path of the current working directory.\n",
-                        COLVARS_BUG_ERROR);
-    }
-
+    auto const pwd = cvm::main()->proxy->get_current_work_dir();
     replica_list_file =
-      (std::string(pwd)+std::string(PATHSEP)+
-       this->name+"."+replica_id+".files.txt");
+        cvm::main()->proxy->join_paths(pwd, this->name + "." + replica_id + ".files.txt");
     // replica_hills_file and replica_state_file are those written
     // by the current replica; within the mirror biases, they are
     // those by another replica
-    replica_hills_file =
-      (std::string(pwd)+std::string(PATHSEP)+
-       cvm::output_prefix()+".colvars."+this->name+"."+replica_id+".hills");
-    replica_state_file =
-      (std::string(pwd)+std::string(PATHSEP)+
-       cvm::output_prefix()+".colvars."+this->name+"."+replica_id+".state");
-    delete[] pwd;
+    replica_hills_file = cvm::main()->proxy->join_paths(
+        pwd, cvm::output_prefix() + ".colvars." + this->name + "." + replica_id + ".hills");
+
+    replica_state_file = cvm::main()->proxy->join_paths(
+        pwd, cvm::output_prefix() + ".colvars." + this->name + "." + replica_id + ".state");
 
     // now register this replica
 
diff --git a/src/colvarbias_opes.cpp b/src/colvarbias_opes.cpp
new file mode 100644
index 000000000..d8306ae9d
--- /dev/null
+++ b/src/colvarbias_opes.cpp
@@ -0,0 +1,1977 @@
+// This code is mainly adapted from the PLUMED opes module, which uses the
+// LGPLv3 license as shown below:
+/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+   Copyright (c) 2020-2021 of Michele Invernizzi.
+
+   This file is part of the OPES plumed module.
+
+   The OPES plumed module is free software: you can redistribute it and/or modify
+   it under the terms of the GNU Lesser General Public License as published by
+   the Free Software Foundation, either version 3 of the License, or
+   (at your option) any later version.
+
+   The OPES plumed module is distributed in the hope that it will be useful,
+   but WITHOUT ANY WARRANTY; without even the implied warranty of
+   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+   GNU Lesser General Public License for more details.
+
+   You should have received a copy of the GNU Lesser General Public License
+   along with plumed.  If not, see <http://www.gnu.org/licenses/>.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
+
+#include "colvarbias_opes.h"
+#include "colvarbias.h"
+#include "colvardeps.h"
+#include "colvarproxy.h"
+#include "colvars_memstream.h"
+#include "colvargrid.h"
+
+#include <exception>
+#include <iomanip>
+#include <ios>
+#include <stdexcept>
+#include <algorithm>
+#include <numeric>
+#include <unordered_set>
+#include <limits>
+#include <sstream>
+
+colvarbias_opes::colvarbias_opes(char const *key):
+  colvarbias(key), m_kbt(0), m_barrier(0), m_biasfactor(0),
+  m_bias_prefactor(0), m_temperature(0),
+  m_pace(0), m_adaptive_sigma_stride(0),
+  m_adaptive_counter(0), m_counter(1),
+  m_compression_threshold(0), m_compression_threshold2(0),
+  m_adaptive_sigma(false), m_fixed_sigma(false),
+  m_no_zed(false), m_nlist(false), m_recursive_merge(true),
+  m_nlist_param(2, 0), m_epsilon(0), m_sum_weights(0),
+  m_sum_weights2(0), m_cutoff(0), m_cutoff2(0),
+  m_zed(1), m_old_kdenorm(0), m_kdenorm(0),
+  m_val_at_cutoff(0), m_nlist_center(0), m_nlist_index(0),
+  m_nlist_steps(0), m_nlist_update(false),
+  m_nlist_pace_reset(false), m_nker(0), m_calc_work(false),
+  m_work(0), comm(single_replica), m_num_walkers(1),
+  m_num_threads(1), m_nlker(0), m_traj_output_frequency(0),
+  m_traj_line(traj_line{0}), m_is_first_step(true),
+  m_pmf_grid_on(false), m_reweight_grid(nullptr),
+  m_pmf_grid(nullptr), m_pmf_hist_freq(0), m_pmf_shared(true),
+  m_explore(false)
+{
+}
+
+int colvarbias_opes::init(const std::string& conf) {
+  int error_code = colvarbias::init(conf);
+  enable(f_cvb_scalar_variables);
+  get_keyval_feature(this, conf, "applyBias", f_cvb_apply_force, true);
+  m_temperature = cvm::proxy->target_temperature();
+  m_kbt = m_temperature * cvm::proxy->boltzmann();
+  get_keyval(conf, "newHillFrequency", m_pace);
+  get_keyval(conf, "barrier", m_barrier);
+  get_keyval(conf, "explore", m_explore, false);
+  if (m_barrier < 0) {
+    return cvm::error("the barrier should be greater than zero", COLVARS_INPUT_ERROR);
+  }
+  std::string biasfactor_str;
+  get_keyval(conf, "biasfactor", biasfactor_str);
+  if ((cvm::proxy->target_temperature() == 0.0) && cvm::proxy->simulation_running()) {
+    cvm::log("WARNING: OPES should not be run without a thermostat or at 0 Kelvin!\n");
+  }
+  m_biasfactor = m_barrier / m_kbt;
+  const bool inf_biasfactor = biasfactor_str == "inf" || biasfactor_str == "INF";
+  if (inf_biasfactor) {
+    m_biasfactor = std::numeric_limits<cvm::real>::infinity();
+    m_bias_prefactor = 1;
+    if (m_explore) {
+      return cvm::error("biasfactor cannot be infinity in the explore mode.");
+    }
+  } else {
+    if (biasfactor_str.size() > 0) {
+      try {
+        m_biasfactor = std::stod(biasfactor_str);
+      } catch (const std::exception& e) {
+        return cvm::error(e.what(), COLVARS_INPUT_ERROR);
+      }
+    }
+    if (m_biasfactor <= 1.0) {
+      return cvm::error("biasfactor must be greater than one (use \"inf\" for uniform target)");
+    }
+    m_bias_prefactor = 1 - 1.0 / m_biasfactor;
+  }
+  if (m_explore) {
+    m_bias_prefactor = m_biasfactor - 1;
+  }
+  get_keyval(conf, "adaptiveSigma", m_adaptive_sigma, false);
+  m_sigma0.resize(num_variables());
+  get_keyval(conf, "gaussianSigma", m_sigma0, std::vector<cvm::real>(num_variables()));
+  m_av_cv.assign(num_variables(), 0);
+  m_av_M2.assign(num_variables(), 0);
+  if (m_adaptive_sigma) {
+    get_keyval(conf, "adaptiveSigmaStride", m_adaptive_sigma_stride, 0);
+    if (inf_biasfactor) {
+      return cvm::error("cannot use infinite biasfactor with adaptive sigma",
+                        COLVARS_INPUT_ERROR);
+    }
+    if (m_adaptive_sigma_stride == 0) {
+      m_adaptive_sigma_stride = m_pace * 10;
+    }
+    if (m_adaptive_sigma_stride < m_pace) {
+      return cvm::error("It is better to choose an adaptiveSigmaStride >= newHillFrequency.\n", COLVARS_INPUT_ERROR);
+    }
+  } else {
+    if (m_sigma0.size() != num_variables()) {
+      return cvm::error("number of sigma parameters does not match the number of variables",
+                        COLVARS_INPUT_ERROR);
+    }
+    if (m_explore) {
+      for (size_t i = 0; i < num_variables(); ++i) {
+        m_sigma0[i] *= std::sqrt(m_biasfactor);
+      }
+    }
+  }
+  get_keyval(conf, "gaussianSigmaMin", m_sigma_min);
+  if ((m_sigma_min.size() != 0) && (m_sigma_min.size() != num_variables())) {
+    return cvm::error("incorrect number of parameters of gaussianSigmaMin");
+  }
+  if (m_sigma_min.size() > 0 && !m_adaptive_sigma) {
+    for (size_t i = 0; i < num_variables(); ++i) {
+      if (m_sigma_min[i] > m_sigma0[i]) {
+        return cvm::error("gaussianSigmaMin of variable " + cvm::to_str(i) + " should be smaller than sigma");
+      }
+    }
+  }
+  get_keyval(conf, "epsilon", m_epsilon, std::exp(-m_barrier/m_bias_prefactor/m_kbt));
+  if (m_epsilon <= 0) {
+    return cvm::error("you must choose a value of epsilon greater than zero");
+  }
+  m_sum_weights = std::pow(m_epsilon, m_bias_prefactor);
+  m_sum_weights2 = m_sum_weights * m_sum_weights;
+  if (m_explore) {
+    get_keyval(conf, "kernelCutoff", m_cutoff, std::sqrt(2.0*m_barrier/m_kbt));
+  } else {
+    get_keyval(conf, "kernelCutoff", m_cutoff, std::sqrt(2.0*m_barrier/m_bias_prefactor/m_kbt));
+  }
+  if (m_cutoff <= 0) {
+    return cvm::error("you must choose a value of kernelCutoff greater than zero");
+  }
+  m_cutoff2 = m_cutoff * m_cutoff;
+  m_val_at_cutoff = std::exp(-0.5 * m_cutoff2);
+  get_keyval(conf, "compressionThreshold", m_compression_threshold, 1);
+  if (m_compression_threshold != 0) {
+    if (m_compression_threshold < 0 || m_compression_threshold > m_cutoff) {
+      return cvm::error("compressionThreshold cannot be smaller than 0 or larger than kernelCutoff", COLVARS_INPUT_ERROR);
+    }
+  }
+  m_compression_threshold2 = m_compression_threshold * m_compression_threshold;
+  get_keyval(conf, "neighborList", m_nlist, false);
+  if (m_nlist) {
+    get_keyval(conf, "neighborListNewHillReset", m_nlist_pace_reset, false);
+    std::vector<cvm::real> nlist_param;
+    get_keyval(conf, "neighborListParameters", nlist_param, std::vector<cvm::real>());
+    if (nlist_param.empty()) {
+      m_nlist_param[0] = 3.0; //*cutoff2_ -> max distance of neighbors
+      m_nlist_param[1] = 0.5; //*nlist_dev2_[i] -> condition for rebuilding
+    } else {
+      if (nlist_param.size() != 2) {
+        return cvm::error("two cutoff parameters are needed for the neighbor list", COLVARS_INPUT_ERROR);
+      }
+      if (nlist_param[0] <= 1.0) {
+        return cvm::error("the first of neighborListParam must be greater than 1.0. The smaller the first, the smaller should be the second as well", COLVARS_INPUT_ERROR);
+      }
+      const cvm::real min_PARAM_1 = (1.-1./std::sqrt(nlist_param[0]))+0.16;
+      if (nlist_param[1] <= 0) {
+        return cvm::error("the second of neighborListParam must be greater than 0", COLVARS_INPUT_ERROR);
+      }
+      if (nlist_param[1] > min_PARAM_1) {
+        return cvm::error("the second of neighborListParam must be smaller to avoid systematic errors. Largest suggested value is: 1.16-1/sqrt(param_0) = " + cvm::to_str(min_PARAM_1), COLVARS_INPUT_ERROR);
+      }
+      m_nlist_param = nlist_param;
+    }
+    m_nlist_center.resize(num_variables());
+    m_nlist_dev2.resize(num_variables(), 0);
+    m_nlist_steps = 0;
+    m_nlist_update = true;
+  }
+  get_keyval(conf, "noZed", m_no_zed, false);
+  if (m_no_zed) {
+    m_sum_weights = 1;
+    m_sum_weights2 = 1;
+  }
+  get_keyval(conf, "fixedGaussianSigma", m_fixed_sigma, false);
+  get_keyval(conf, "recursiveMerge", m_recursive_merge, true);
+  get_keyval(conf, "calcWork", m_calc_work, false);
+  bool b_replicas = false;
+  get_keyval(conf, "multipleReplicas", b_replicas, false);
+  if (!cvm::proxy->b_smp_active) m_num_threads = 1;
+  else m_num_threads = cvm::proxy->smp_num_threads();
+#ifdef OPES_THREADING
+  if (m_num_threads == -1) {
+    return cvm::error("Multithreading is not available for OPES because Colvars is not running multiple threads.");
+  }
+#else
+  // if (m_num_threads > 1) {
+  //   return cvm::error("Multithreading in OPES is not compiled.\n");
+  // }
+  m_num_threads = 1;
+#endif
+  bool serial = false;
+  get_keyval(conf, "serial", serial, false);
+  if (serial) m_num_threads = 1;
+  comm = b_replicas ? multiple_replicas : single_replica;
+  if (comm == multiple_replicas) {
+    colvarproxy *proxy = cvm::main()->proxy;
+    get_keyval(conf, "replicaID", replica_id, replica_id);
+    get_keyval(conf, "sharedFreq", shared_freq, output_freq);
+    if (!replica_id.size()) {
+      if (proxy->check_replicas_enabled() == COLVARS_OK) {
+        // Obtain replicaID from the communicator
+        replica_id = cvm::to_str(proxy->replica_index());
+        cvm::log("Setting replicaID from communication layer: replicaID = "+
+                 replica_id+".\n");
+      } else {
+        return cvm::error("Error: using more than one replica, but replicaID "
+                          "could not be obtained.\n", COLVARS_INPUT_ERROR);
+      }
+    }
+    m_num_walkers = proxy->num_replicas();
+  }
+  get_keyval(conf, "pmf", m_pmf_grid_on, false);
+  if (m_pmf_grid_on) {
+    std::vector<std::string> pmf_cv_name;
+    get_keyval(conf, "pmfColvars", pmf_cv_name);
+    for (auto it = pmf_cv_name.begin(); it != pmf_cv_name.end(); ++it) {
+      bool found = false;
+      for (size_t i = 0; i < num_variables(); ++i) {
+        if (variables(i)->name == (*it)) {
+          if (variables(i)->enable(f_cv_grid) != COLVARS_OK) {
+            return cvm::error("CV " + (*it) + " does not support grid\n");
+          }
+          m_pmf_cvs.push_back(variables(i));
+          found = true;
+          break;
+        }
+      }
+      if (!found) {
+        return cvm::error("CV " + (*it) + " not found\n");
+      }
+    }
+    m_reweight_grid = std::unique_ptr<colvar_grid_scalar>(new colvar_grid_scalar(m_pmf_cvs));
+    m_pmf_grid = std::unique_ptr<colvar_grid_scalar>(new colvar_grid_scalar(m_pmf_cvs));
+    get_keyval(conf, "pmfHistoryFrequency", m_pmf_hist_freq, 0);
+    if (comm == multiple_replicas) {
+      get_keyval(conf, "pmfShared", m_pmf_shared, true);
+      if (m_pmf_shared) {
+        m_global_reweight_grid = std::unique_ptr<colvar_grid_scalar>(new colvar_grid_scalar(m_pmf_cvs));
+        m_global_pmf_grid = std::unique_ptr<colvar_grid_scalar>(new colvar_grid_scalar(m_pmf_cvs));
+      }
+    }
+  }
+  m_kdenorm = m_explore? m_counter : m_sum_weights;
+  m_old_kdenorm = m_kdenorm;
+  m_traj_line.rct = m_kbt * cvm::logn(m_sum_weights / m_counter);
+  m_traj_line.zed = m_zed;
+  m_traj_line.neff = (1 + m_sum_weights) * (1 + m_sum_weights) / (1 + m_sum_weights2);
+  m_traj_line.nker = m_kernels.size();
+  get_keyval(conf, "printTrajectoryFrequency", m_traj_output_frequency, cvm::cv_traj_freq);
+  m_cv.resize(num_variables(), 0);
+  showInfo();
+  return error_code;
+}
+
+void colvarbias_opes::showInfo() const {
+  // Print information about this bias
+  auto printInfo = [&](const std::string& info, const std::string& val){
+    cvm::log(this->name + ": " + info + val + "\n");
+  };
+  printInfo("temperature = ", cvm::to_str(m_kbt / cvm::proxy->boltzmann()));
+  printInfo("beta = ", cvm::to_str(1.0 / m_kbt));
+  printInfo("depositing new kernels with newHillFrequency = ", cvm::to_str(m_pace));
+  printInfo("expected barrier is ", cvm::to_str(m_barrier));
+  printInfo("using target distribution with biasfactor (gamma) = ", cvm::to_str(m_biasfactor));
+  if (m_biasfactor == std::numeric_limits<cvm::real>::infinity()) {
+    cvm::log("  (thus a uniform flat target distribution, no well-tempering)\n");
+    cvm::log(this->name + ": " + "the equivalent bias temperature = inf\n");
+  } else {
+    cvm::log(this->name + ": " + "the equivalent bias temperature = " + cvm::to_str(cvm::proxy->target_temperature() * (m_biasfactor - 1)));
+  }
+  if (m_adaptive_sigma) {
+    printInfo("adaptive sigma will be used, with adaptiveSigmaStride = ", cvm::to_str(m_adaptive_sigma_stride));
+    size_t x = std::ceil(m_adaptive_sigma_stride / m_pace);
+    printInfo("  thus the first x kernel depositions will be skipped, x = adaptiveSigmaStride/newHillFrequency = ", cvm::to_str(x));
+  } else {
+    std::string sigmas;
+    for (size_t i = 0; i < num_variables(); ++i) {
+      sigmas += " " + cvm::to_str(m_sigma0[i]);
+    }
+    cvm::log(this->name + ": kernels have initial gaussianSigma = " + sigmas + "\n");
+  }
+  if (m_fixed_sigma) {
+    cvm::log(this->name + " fixedGaussianSigma: gaussianSigma will not decrease as the simulation proceeds\n");
+  }
+  printInfo("kernels are truncated with kernelCutoff = ", cvm::to_str(m_cutoff));
+  if (m_cutoff < 3.5) {
+    cvm::log(this->name + " +++ WARNING +++ probably kernels are truncated too much\n");
+  }
+  printInfo("the value at cutoff is = ", cvm::to_str(m_val_at_cutoff));
+  printInfo("regularization epsilon = ", cvm::to_str(m_epsilon));
+  if (m_val_at_cutoff > m_epsilon*(1+1e-6)) {
+    cvm::log(this->name + " +++ WARNING +++ the kernelCutoff might be too small for the given epsilon\n");
+  }
+  printInfo("kernels will be compressed when closer than compression_threshold = ", cvm::to_str(m_compression_threshold));
+  if (m_compression_threshold2 == 0) {
+    cvm::log(this->name + " +++ WARNING +++ kernels will never merge, expect slowdowns\n");
+  }
+  if (!m_recursive_merge) {
+    cvm::log(this->name + " -- RECURSIVE_MERGE_OFF: only one merge for each new kernel will be attempted. This is faster only if total number of kernels does not grow too much\n");
+  }
+  if (m_nlist) {
+    cvm::log(this->name + " neighborList: using neighbor list for kernels, with parameters: " + cvm::to_str(m_nlist_param[0]) + " " + cvm::to_str(m_nlist_param[1]) + "\n");
+    if (m_nlist_pace_reset) {
+      cvm::log(this->name + " neighborListNewHillReset: forcing the neighbor list to update every time when depositing a new hill\n");
+    }
+  }
+  if (m_no_zed) {
+    printInfo("noZed: using fixed normalization factor = ", cvm::to_str(m_zed));
+  }
+  if (comm == multiple_replicas && m_num_walkers > 1) {
+    cvm::log(this->name + " if multiple replicas are present, they will share the same bias\n");
+  }
+  if (m_num_threads > 1) {
+    printInfo("using multiple threads per simulation: ", cvm::to_str(m_num_threads));
+  }
+  cvm::main()->cite_feature("OPES");
+  if (m_adaptive_sigma || m_explore) {
+    cvm::main()->cite_feature("OPES explore or adaptive kernels");
+  }
+}
+
+cvm::real colvarbias_opes::evaluateKernel(
+  const colvarbias_opes::kernel& G,
+  const std::vector<cvm::real>& x) const {
+  cvm::real norm2 = 0;
+  for (size_t i = 0; i < num_variables(); ++i) {
+    const cvm::real dist2_i = variables(i)->dist2(G.m_center[i], x[i]) / (G.m_sigma[i] * G.m_sigma[i]);
+    norm2 += dist2_i;
+    if (norm2 >= m_cutoff2) {
+      return 0;
+    }
+  }
+  return G.m_height * (std::exp(-0.5 * norm2) - m_val_at_cutoff);
+}
+
+cvm::real colvarbias_opes::evaluateKernel(
+  const colvarbias_opes::kernel& G,
+  const std::vector<cvm::real>& x,
+  std::vector<cvm::real>& accumulated_derivative,
+  std::vector<cvm::real>& dist) const {
+  cvm::real norm2 = 0;
+  for (size_t i = 0; i < num_variables(); ++i) {
+    dist[i] = 0.5 * variables(i)->dist2_lgrad(x[i], G.m_center[i]) / G.m_sigma[i];
+    norm2 += dist[i] * dist[i];
+    if (norm2 >= m_cutoff2) {
+      return 0;
+    }
+  }
+  const cvm::real val = G.m_height * (std::exp(-0.5 * norm2) - m_val_at_cutoff);
+  // The derivative of norm2 with respect to x
+  for (size_t i = 0; i < num_variables(); ++i) {
+    accumulated_derivative[i] -= val * dist[i] / G.m_sigma[i];
+  }
+  return val;
+}
+
+cvm::real colvarbias_opes::getProbAndDerivatives(
+  const std::vector<cvm::real>& cv, std::vector<cvm::real>& der_prob) const {
+  double prob = 0.0;
+  std::vector<cvm::real> dist(num_variables(), 0);
+  if (!m_nlist) {
+    if (m_num_threads == 1 || m_kernels.size() < 2 * m_num_threads) {
+      for (size_t k = 0; k < m_kernels.size(); ++k) {
+        prob += evaluateKernel(m_kernels[k], cv, der_prob, dist);
+      }
+    } else {
+#if defined(_OPENMP)
+      #pragma omp parallel num_threads(m_num_threads)
+      {
+        std::vector<cvm::real> omp_deriv(der_prob.size(), 0);
+        std::vector<cvm::real> tmp_dist(num_variables());
+        #pragma omp for reduction(+:prob) nowait
+        for (size_t k = 0; k < m_kernels.size(); ++k) {
+          prob += evaluateKernel(m_kernels[k], cv, omp_deriv, tmp_dist);
+        }
+        #pragma omp critical
+        for (size_t i = 0; i < num_variables(); ++i) {
+          der_prob[i]+=omp_deriv[i];
+        }
+        #pragma omp single
+        for (size_t i = 0; i < num_variables(); ++i) {
+          dist[i] = tmp_dist[i];
+        }
+      }
+#elif defined(CMK_SMP) && defined(USE_CKLOOP)
+      // TODO: Test this once fine-grained parallelization is enabled
+      std::vector<std::vector<cvm::real>> derivs(m_num_threads, std::vector<cvm::real>(num_variables(), 0));
+      std::vector<std::vector<cvm::real>> dists(m_num_threads, std::vector<cvm::real>(num_variables(), 0));
+      auto worker = [&](int start, int end, void* result){
+        const int tid = cvm::proxy->smp_thread_id();
+        double tmp_prob = 0;
+        for (int i = start; i <= end; ++i) {
+          tmp_prob += evaluateKernel(m_kernels[i], cv, derivs[tid], dists[tid]);
+        }
+        *(double *)result = tmp_prob;
+      };
+      const size_t numChunks = m_kernels.size();
+      const size_t lowerRange = 0;
+      const size_t upperRange = numChunks - 1;
+      CkLoop_Parallelize(
+        numChunks, lowerRange, upperRange,
+        worker, &prob, CKLOOP_DOUBLE_SUM, NULL);
+      for (size_t i = 0; i < num_variables(); ++i) {
+        for (size_t j = 0; j < m_num_threads; ++j) {
+          if (j == 0) dist[i] = dists[j][i];
+          der_prob[i] += derivs[j][i];
+        }
+      }
+#else
+      cvm::error("multiple threads required in OPES, but this binary is not linked with a supported threading library.\n");
+#endif
+    }
+  } else {
+    if (m_num_threads == 1 || m_nlist_index.size() < 2 * m_num_threads) {
+      for (size_t nk = 0; nk < m_nlist_index.size(); ++nk) {
+        const size_t k = m_nlist_index[nk];
+        prob += evaluateKernel(m_kernels[k], cv, der_prob, dist);
+      }
+    } else {
+#if defined(_OPENMP)
+      #pragma omp parallel num_threads(m_num_threads)
+      {
+        std::vector<cvm::real> omp_deriv(der_prob.size(), 0);
+        std::vector<cvm::real> tmp_dist(num_variables());
+        #pragma omp for reduction(+:prob) nowait
+        for (size_t nk = 0; nk < m_nlist_index.size(); ++nk) {
+          const size_t k = m_nlist_index[nk];
+          prob += evaluateKernel(m_kernels[k], cv, omp_deriv, tmp_dist);
+        }
+        #pragma omp critical
+        for (size_t i = 0; i < num_variables(); ++i) {
+          der_prob[i]+=omp_deriv[i];
+        }
+        #pragma omp single
+        for (size_t i = 0; i < num_variables(); ++i) {
+          dist[i] = tmp_dist[i];
+        }
+      }
+#elif defined(CMK_SMP) && defined(USE_CKLOOP)
+      // TODO: Test this once fine-grained parallelization is enabled
+      std::vector<std::vector<cvm::real>> derivs(m_num_threads, std::vector<cvm::real>(num_variables(), 0));
+      std::vector<std::vector<cvm::real>> dists(m_num_threads, std::vector<cvm::real>(num_variables(), 0));
+      auto worker = [&](int start, int end, void* result){
+        const int tid = cvm::proxy->smp_thread_id();
+        double tmp_prob = 0;
+        for (int i = start; i <= end; ++i) {
+          const size_t k = m_nlist_index[i];
+          tmp_prob += evaluateKernel(m_kernels[k], cv, derivs[tid], dists[tid]);
+        }
+        *(double *)result = tmp_prob;
+      };
+      const size_t numChunks = m_nlist_index.size();
+      const size_t lowerRange = 0;
+      const size_t upperRange = numChunks - 1;
+      CkLoop_Parallelize(
+        numChunks, lowerRange, upperRange,
+        worker, &prob, CKLOOP_DOUBLE_SUM, NULL);
+      for (size_t i = 0; i < num_variables(); ++i) {
+        for (size_t j = 0; j < m_num_threads; ++j) {
+          if (j == 0) dist[i] = dists[j][i];
+          der_prob[i] += derivs[j][i];
+        }
+      }
+#else
+      cvm::error("multiple threads required in OPES, but this binary is not linked with a supported threading library.\n");
+#endif
+    }
+  }
+  prob /= m_kdenorm;
+  for (size_t i = 0; i < num_variables(); ++i) {
+    der_prob[i] /= m_kdenorm;
+  }
+  return prob;
+}
+
+int colvarbias_opes::calculate_opes() {
+  if (m_nlist) {
+    ++m_nlist_steps;
+    const bool exchange_step =
+      (comm == multiple_replicas) &&
+      cvm::step_absolute() % shared_freq == 0;
+    if (exchange_step) {
+      m_nlist_update = true;
+    } else {
+      for (size_t i = 0; i < num_variables(); ++i) {
+        const cvm::real diff_i2 = variables(i)->dist2(m_cv[i], m_nlist_center[i]);
+        if (diff_i2 > m_nlist_param[1] * m_nlist_dev2[i]) {
+          m_nlist_update = true;
+          break;
+        }
+      }
+    }
+    if (m_nlist_update) {
+      updateNlist(m_cv);
+    }
+  }
+  std::vector<cvm::real> der_prob(num_variables(), 0);
+  const cvm::real prob = getProbAndDerivatives(m_cv, der_prob);
+  const cvm::real bias = m_kbt * m_bias_prefactor * cvm::logn(prob / m_zed + m_epsilon);
+  bias_energy = bias;
+  if (is_enabled(f_cvb_apply_force)) {
+    for (size_t i = 0; i < num_variables(); ++i) {
+      colvar_forces[i] = -m_kbt * m_bias_prefactor / (prob / m_zed + m_epsilon) * der_prob[i] / m_zed;
+    }
+  }
+  return COLVARS_OK;
+}
+
+int colvarbias_opes::update_opes() {
+  if (m_adaptive_sigma) {
+    m_adaptive_counter++;
+    cvm::step_number tau = m_adaptive_sigma_stride;
+    if (m_adaptive_counter < m_adaptive_sigma_stride) tau = m_adaptive_counter;
+    for (size_t i = 0; i < num_variables(); ++i) {
+      // Welford's online algorithm for standard deviation
+      const cvm::real diff_i = 0.5 * variables(i)->dist2_lgrad(m_cv[i], m_av_cv[i]);
+      m_av_cv[i] += diff_i / tau;
+      m_av_M2[i] += diff_i * 0.5 * variables(i)->dist2_lgrad(m_cv[i], m_av_cv[i]);
+    }
+    if (m_adaptive_counter < m_adaptive_sigma_stride && m_counter == 1) {
+      return COLVARS_OK;;
+    }
+  }
+  if (cvm::step_absolute() % m_pace == 0) {
+    m_old_kdenorm = m_kdenorm;
+    m_delta_kernels.clear();
+    const size_t old_nker = m_kernels.size();
+    // TODO: how could I account for extra biases in Colvars?
+    const cvm::real log_weight = bias_energy / m_kbt;
+    cvm::real height = cvm::exp(log_weight);
+    cvm::real sum_heights = height;
+    cvm::real sum_heights2 = height * height;
+    if (m_num_walkers > 1) {
+      std::vector<cvm::real> replica_sum_heights(cvm::proxy->num_replicas() - 1, 0);
+      // Send all sum_heights to PE 0
+      if (cvm::proxy->replica_index() == 0) {
+        for (int p = 1; p < cvm::proxy->num_replicas(); ++p) {
+          if (cvm::proxy->replica_comm_recv((char*)&(replica_sum_heights[p - 1]), sizeof(cvm::real), p) != sizeof(cvm::real)) {
+            return cvm::error("Error: receiving sum of weights from replica " + cvm::to_str(p));
+          }
+        }
+      } else {
+        if (cvm::proxy->replica_comm_send((char*)&sum_heights, sizeof(cvm::real), 0) != sizeof(cvm::real)) {
+          return cvm::error("Error: sending sum of weights to replica 0.");
+        }
+      }
+      cvm::proxy->replica_comm_barrier();
+      // PE 0 sum all sum_heights and broadcast
+      if (cvm::proxy->replica_index() == 0) {
+        for (auto it = replica_sum_heights.begin(); it != replica_sum_heights.end(); ++it) {
+          sum_heights += (*it);
+        }
+        for (int p = 1; p < cvm::proxy->num_replicas(); ++p) {
+          if (cvm::proxy->replica_comm_send((char*)&sum_heights, sizeof(cvm::real), p) != sizeof(cvm::real)) {
+            return cvm::error("Error: sending sum of weights to replica " + cvm::to_str(p));
+          }
+        }
+      } else {
+        if (cvm::proxy->replica_comm_recv((char*)&sum_heights, sizeof(cvm::real), 0) != sizeof(cvm::real)) {
+          return cvm::error("Error: receiving sum of weights from replica 0.");
+        }
+      }
+      cvm::proxy->replica_comm_barrier();
+      // Send all sum_heights2 to PE 0
+      std::vector<cvm::real> replica_sum_heights2(cvm::proxy->num_replicas() - 1, 0);
+      if (cvm::proxy->replica_index() == 0) {
+        for (int p = 1; p < cvm::proxy->num_replicas(); ++p) {
+          if (cvm::proxy->replica_comm_recv((char*)&(replica_sum_heights2[p - 1]), sizeof(cvm::real), p) != sizeof(cvm::real)) {
+            return cvm::error("Error: getting sum of weights2 from replica " + cvm::to_str(p));
+          }
+        }
+      } else {
+        if (cvm::proxy->replica_comm_send((char*)&sum_heights2, sizeof(cvm::real), 0) != sizeof(cvm::real)) {
+          return cvm::error("Error: sending sum of weights2 from replica.");
+        }
+      }
+      cvm::proxy->replica_comm_barrier();
+      // PE 0 sum all sum_heights2 and broadcast
+      if (cvm::proxy->replica_index() == 0) {
+        for (auto it = replica_sum_heights2.begin(); it != replica_sum_heights2.end(); ++it) {
+          sum_heights2 += (*it);
+        }
+        for (int p = 1; p < cvm::proxy->num_replicas(); ++p) {
+          if (cvm::proxy->replica_comm_send((char*)&sum_heights2, sizeof(cvm::real), p) != sizeof(cvm::real)) {
+            return cvm::error("Error: sending sum of weights2 to replica " + cvm::to_str(p));
+          }
+        }
+      } else {
+        if (cvm::proxy->replica_comm_recv((char*)&sum_heights2, sizeof(cvm::real), 0) != sizeof(cvm::real)) {
+          return cvm::error("Error: receiving sum of weights2 from replica.");
+        }
+      }
+      cvm::proxy->replica_comm_barrier();
+    }
+    m_counter += m_num_walkers;
+    m_sum_weights += sum_heights;
+    m_sum_weights2 += sum_heights2;
+    m_neff = (1 + m_sum_weights) * (1 + m_sum_weights) / (1 + m_sum_weights2);
+    m_rct = m_kbt * cvm::logn(m_sum_weights / m_counter);
+    m_traj_line.neff = m_neff;
+    m_traj_line.rct = m_rct;
+    if (m_explore) {
+      m_kdenorm = m_counter;
+      height = 1.0;
+    } else {
+      m_kdenorm = m_sum_weights;
+    }
+    std::vector<cvm::real> sigma = m_sigma0;
+    if (m_adaptive_sigma) {
+      const cvm::real factor = m_explore ? 1.0 : m_biasfactor;
+      if (m_counter == 1 + m_num_walkers) {
+        for (size_t i = 0; i < num_variables(); ++i) {
+          m_av_M2[i] *= m_biasfactor;
+        }
+        for (size_t i = 0; i < num_variables(); ++i) {
+          m_sigma0[i] = std::sqrt(m_av_M2[i] / m_adaptive_counter / factor);
+        }
+        if (m_sigma_min.size() == 0) {
+          for (size_t i = 0; i < num_variables(); ++i) {
+            if (m_sigma0[i] < 1e-6) {
+              cvm::error("Adaptive sigma is suspiciously small for CV " + cvm::to_str(i) + "\nManually provide sigma or set a safe sigma_min to avoid possible issues\n");
+              return COLVARS_ERROR;
+            }
+          }
+        } else {
+          for (size_t i = 0; i < num_variables(); ++i) {
+            m_sigma0[i] = std::max(m_sigma0[i], m_sigma_min[i]);
+          }
+        }
+      }
+      for (size_t i = 0; i < num_variables(); ++i) {
+        sigma[i] = std::sqrt(m_av_M2[i] / m_adaptive_counter / factor);
+      }
+      if (m_sigma_min.size() == 0) {
+        bool sigma_less_than_threshold = false;
+        for (size_t i = 0; i < num_variables(); ++i) {
+          if (sigma[i] < 1e-6) {
+            cvm::log("The adaptive sigma is suspiciously small, you should set a safe sigma_min. 1e-6 will be used here\n");
+            sigma[i] = 1e-6;
+            sigma_less_than_threshold = true;
+          }
+        }
+        if (sigma_less_than_threshold) {
+          m_sigma_min.assign(num_variables(), 1e-6);
+        }
+      } else {
+        for (size_t i = 0; i < num_variables(); ++i) {
+          sigma[i] = std::max(sigma[i], m_sigma_min[i]);
+        }
+      }
+    }
+    if (!m_fixed_sigma) {
+      const cvm::real size = m_explore ? m_counter : m_neff;
+      const size_t ncv = num_variables();
+      const cvm::real s_rescaling = std::pow(size * (ncv + 2.0) / 4, -1.0 / (4.0 + ncv));
+      for (size_t i = 0; i < num_variables(); ++i) {
+        sigma[i] *= s_rescaling;
+      }
+      if (m_sigma_min.size() > 0) {
+        for (size_t i = 0; i < num_variables(); ++i) {
+          sigma[i] = std::max(sigma[i], m_sigma_min[i]);
+        }
+      }
+    }
+    // the height should be divided by sqrt(2*pi)*sigma0_,
+    // but this overall factor would be canceled when dividing by Zed
+    // thus we skip it altogether, but keep any other sigma rescaling
+    for (size_t i = 0; i < num_variables(); ++i) {
+      height *= (m_sigma0[i] / sigma[i]);
+    }
+    if (m_num_walkers == 1) {
+      addKernel(height, m_cv, sigma, log_weight);
+    } else {
+      std::vector<cvm::real> all_height(m_num_walkers, 0.0);
+      std::vector<cvm::real> all_center(m_num_walkers * num_variables(), 0.0);
+      std::vector<cvm::real> all_sigma(m_num_walkers * num_variables(), 0.0);
+      std::vector<cvm::real> all_logweight(m_num_walkers, 0.0);
+      const int my_replica = cvm::proxy->replica_index();
+
+      // Allgather of heights
+      if (my_replica == 0) {
+        all_height[0] = height;
+        for (int p = 1; p < cvm::proxy->num_replicas(); ++p) {
+          if (cvm::proxy->replica_comm_recv((char*)&(all_height[p]), sizeof(decltype(all_height)::value_type), p) != sizeof(decltype(all_height)::value_type)) {
+            return cvm::error("Error: on receiving height on replica 0 from replica " + cvm::to_str(p));
+          }
+        }
+      } else {
+        if (cvm::proxy->replica_comm_send((char*)&height, sizeof(decltype(height)), 0) != sizeof(cvm::real)) {
+          return cvm::error("Error: on sending height to replica 0 from replica " + cvm::to_str(my_replica));
+        }
+      }
+      cvm::proxy->replica_comm_barrier();
+      // Broadcast heights
+      if (my_replica == 0) {
+        const int send_size = sizeof(decltype(all_height)::value_type) * all_height.size();
+        for (int p = 1; p < cvm::proxy->num_replicas(); ++p) {
+          if (cvm::proxy->replica_comm_send((char*)all_height.data(), send_size, p) != send_size) {
+            return cvm::error("Error: on sending heights from replica 0 to replica " + cvm::to_str(p));
+          }
+        }
+      } else {
+        const int recv_size = sizeof(decltype(all_height)::value_type) * all_height.size();
+        if (cvm::proxy->replica_comm_recv((char*)all_height.data(), recv_size, 0) != recv_size) {
+          return cvm::error("Error: on receiving heights from replica 0 to replica " + cvm::to_str(my_replica));
+        }
+      }
+      cvm::proxy->replica_comm_barrier();
+
+      // Allgather of centers
+      if (my_replica == 0) {
+        std::copy(m_cv.begin(), m_cv.end(), all_center.begin());
+        const int recv_size = sizeof(decltype(m_cv)::value_type) * m_cv.size();
+        for (int p = 1; p < cvm::proxy->num_replicas(); ++p) {
+          cvm::real* recv_start_ptr = &(all_center[p * m_cv.size()]);
+          if (cvm::proxy->replica_comm_recv((char*)recv_start_ptr, recv_size, p) != recv_size) {
+            return cvm::error("Error on receiving centers from replica 0 to replica " + cvm::to_str(p));
+          }
+        }
+      } else {
+        const int send_size = sizeof(decltype(m_cv)::value_type) * m_cv.size();
+        if (cvm::proxy->replica_comm_send((char*)m_cv.data(), send_size, 0) != send_size) {
+          return cvm::error("Error on sending centers to replica 0 from replica " + cvm::to_str(my_replica));
+        }
+      }
+      cvm::proxy->replica_comm_barrier();
+      // Broadcast centers
+      if (my_replica == 0) {
+        const int send_size = sizeof(decltype(all_center)::value_type) * all_center.size();
+        for (int p = 1; p < cvm::proxy->num_replicas(); ++p) {
+          if (cvm::proxy->replica_comm_send((char*)all_center.data(), send_size, p) != send_size) {
+            return cvm::error("Error on sending centers from replica 0 to replica " + cvm::to_str(p));
+          }
+        }
+      } else {
+        const int recv_size = sizeof(decltype(all_center)::value_type) * all_center.size();
+        if (cvm::proxy->replica_comm_recv((char*)all_center.data(), recv_size, 0) != recv_size) {
+          return cvm::error("Error on receiving centers from replica 0 to replica " + cvm::to_str(my_replica));
+        }
+      }
+      cvm::proxy->replica_comm_barrier();
+
+      // Allgather of sigmas
+      if (my_replica == 0) {
+        std::copy(sigma.begin(), sigma.end(), all_sigma.begin());
+        const int recv_size = sizeof(decltype(sigma)::value_type) * sigma.size();
+        for (int p = 1; p < cvm::proxy->num_replicas(); ++p) {
+          cvm::real* recv_start_ptr = &(all_sigma[p * m_cv.size()]);
+          if (cvm::proxy->replica_comm_recv((char*)recv_start_ptr, recv_size, p) != recv_size) {
+            return cvm::error("Error on receiving sigmas from replica 0 to replica " + cvm::to_str(p));
+          }
+        }
+      } else {
+        const int send_size = sizeof(decltype(sigma)::value_type) * sigma.size();
+        if (cvm::proxy->replica_comm_send((char*)sigma.data(), send_size, 0) != send_size) {
+          return cvm::error("Error on sending sigmas to replica 0 from replica " + cvm::to_str(my_replica));
+        }
+      }
+      cvm::proxy->replica_comm_barrier();
+      // Broadcast sigmas
+      if (my_replica == 0) {
+        const int send_size = sizeof(decltype(all_sigma)::value_type) * all_sigma.size();
+        for (int p = 1; p < cvm::proxy->num_replicas(); ++p) {
+          if (cvm::proxy->replica_comm_send((char*)all_sigma.data(), send_size, p) != send_size) {
+            return cvm::error("Error on sending sigmas from replica 0 to replica " + cvm::to_str(p));
+          }
+        }
+      } else {
+        const int recv_size = sizeof(decltype(all_sigma)::value_type) * all_sigma.size();
+        if (cvm::proxy->replica_comm_recv((char*)all_sigma.data(), recv_size, 0) != recv_size) {
+          return cvm::error("Error on receiving sigmas from replica 0 to replica " + cvm::to_str(my_replica));
+        }
+      }
+      cvm::proxy->replica_comm_barrier();
+
+      // Allgather of logweights
+      if (my_replica == 0) {
+        all_logweight[0] = log_weight;
+        for (int p = 1; p < cvm::proxy->num_replicas(); ++p) {
+          if (cvm::proxy->replica_comm_recv((char*)&(all_logweight[p]), sizeof(decltype(all_logweight)::value_type), p) != sizeof(decltype(all_logweight)::value_type)) {
+            return cvm::error("Error on receiving log_weight on replica 0 from replica " + cvm::to_str(p));
+          }
+        }
+      } else {
+        if (cvm::proxy->replica_comm_send((char*)&log_weight, sizeof(decltype(log_weight)), 0) != sizeof(cvm::real)) {
+          return cvm::error("Error on sending log_weight to replica 0 from replica " + cvm::to_str(my_replica));
+        }
+      }
+      cvm::proxy->replica_comm_barrier();
+      // Broadcast log_weight
+      if (my_replica == 0) {
+        const int send_size = sizeof(decltype(all_logweight)::value_type) * all_logweight.size();
+        for (int p = 1; p < cvm::proxy->num_replicas(); ++p) {
+          if (cvm::proxy->replica_comm_send((char*)all_logweight.data(), send_size, p) != send_size) {
+            return cvm::error("Error on sending log_weight from replica 0 to replica " + cvm::to_str(p));
+          }
+        }
+      } else {
+        const int recv_size = sizeof(decltype(all_logweight)::value_type) * all_logweight.size();
+        if (cvm::proxy->replica_comm_recv((char*)all_logweight.data(), recv_size, 0) != recv_size) {
+          return cvm::error("Error on receiving log_weight from replica 0 to replica " + cvm::to_str(my_replica));
+        }
+      }
+      cvm::proxy->replica_comm_barrier();
+
+      if (m_nlist) {
+        std::vector<int> all_nlist_size(m_num_walkers);
+        const int my_replica = cvm::proxy->replica_index();
+        // Get the size of the neighbor list of each replica
+        if (my_replica == 0) {
+          all_nlist_size[0] = m_nlist_index.size();
+          for (int p = 1; p < cvm::proxy->num_replicas(); ++p) {
+            if (cvm::proxy->replica_comm_recv((char*)&(all_nlist_size[p]), sizeof(int), p) != sizeof(int)) {
+              return cvm::error("Error on receiving neighbor list size from replica " + cvm::to_str(p));
+            }
+          }
+        } else {
+          const int nlist_size = m_nlist_index.size();
+          if (cvm::proxy->replica_comm_send((char*)&nlist_size, sizeof(int), 0) != sizeof(int)) {
+            return cvm::error("Error on sending neighbor list size from replica " + cvm::to_str(my_replica));
+          }
+        }
+        cvm::proxy->replica_comm_barrier();
+        // Broadcast the neighbor list sizes to all replicas
+        if (my_replica == 0) {
+          const int send_size = sizeof(int) * all_nlist_size.size();
+          for (int p = 1; p < cvm::proxy->num_replicas(); ++p) {
+            if (cvm::proxy->replica_comm_send((char*)all_nlist_size.data(), send_size, p) != send_size) {
+              return cvm::error("Error on sending neighbor list sizes from replica 0 to replica " + cvm::to_str(p));
+            }
+          }
+        } else {
+          const int recv_size = sizeof(int) * all_nlist_size.size();
+          if (cvm::proxy->replica_comm_recv((char*)all_nlist_size.data(), recv_size, 0) != recv_size) {
+            return cvm::error("Error on receiving neighbor list sizes to replica " + cvm::to_str(my_replica));
+          }
+        }
+        cvm::proxy->replica_comm_barrier();
+        // Gather all neighbor lists from replicas
+        const int tot_size = std::accumulate(all_nlist_size.begin(), all_nlist_size.end(), 0);
+        if (tot_size > 0) {
+          // Allgatherv all neighbor lists from replicas
+          std::vector<size_t> all_nlist_index(tot_size);
+          if (my_replica == 0) {
+            std::vector<int> recv_start(m_num_walkers);
+            // Accumulative sum
+            recv_start[0] = 0;
+            std::partial_sum(all_nlist_size.begin(), all_nlist_size.end() - 1, recv_start.begin() + 1);
+            std::copy(m_nlist_index.begin(), m_nlist_index.end(), all_nlist_index.begin());
+            for (int p = 1; p < cvm::proxy->num_replicas(); ++p) {
+              size_t* recv_start_ptr = &(all_nlist_index[recv_start[p]]);
+              const int recv_size = all_nlist_size[p] * sizeof(decltype(all_nlist_index)::value_type);
+              if (cvm::proxy->replica_comm_recv((char*)recv_start_ptr, recv_size, p) != recv_size) {
+                return cvm::error("Error on receiving neighbor list from replica " + cvm::to_str(p));
+              }
+            }
+          } else {
+            const int send_size = sizeof(decltype(m_nlist_index)::value_type) * m_nlist_index.size();
+            if (cvm::proxy->replica_comm_send((char*)m_nlist_index.data(), send_size, 0) != send_size) {
+              return cvm::error("Error on sending neighbor list from replica " + cvm::to_str(my_replica));
+            }
+          }
+          cvm::proxy->replica_comm_barrier();
+          // Broadcast the neighbor list
+          if (my_replica == 0) {
+            const int send_size = sizeof(decltype(all_nlist_index)::value_type) * tot_size;
+            for (int p = 1; p < cvm::proxy->num_replicas(); ++p) {
+              if (cvm::proxy->replica_comm_send((char*)all_nlist_index.data(), send_size, p) != send_size) {
+                return cvm::error("Error on sending total neighbor list to replica " + cvm::to_str(p));
+              }
+            }
+          } else {
+            const int recv_size = sizeof(decltype(all_nlist_index)::value_type) * tot_size;
+            if (cvm::proxy->replica_comm_recv((char*)all_nlist_index.data(), recv_size, 0) != recv_size) {
+              return cvm::error("Error on receiving total neighbor list on replica " + cvm::to_str(my_replica));
+            }
+          }
+          cvm::proxy->replica_comm_barrier();
+          // Deduplicate and sort the merged neighbor list
+          std::unordered_set<size_t> all_nlist_index_set;
+          for (auto it = all_nlist_index.cbegin(); it != all_nlist_index.cend(); ++it) {
+            all_nlist_index_set.insert(*it);
+          }
+          m_nlist_index.assign(all_nlist_index_set.begin(), all_nlist_index_set.end());
+          std::sort(m_nlist_index.begin(), m_nlist_index.end());
+        }
+      }
+      for (size_t w = 0; w < m_num_walkers; ++w) {
+        std::vector<cvm::real> center_w(
+          all_center.begin() + num_variables() * w,
+          all_center.begin() + num_variables() * (w + 1));
+        std::vector<cvm::real> sigma_w(
+          all_sigma.begin() + num_variables() * w,
+          all_sigma.begin() + num_variables() * (w + 1));
+        addKernel(all_height[w], center_w, sigma_w, all_logweight[w]);
+      }
+    }
+    m_nker = m_kernels.size();
+    m_traj_line.nker = m_nker;
+    if (m_nlist) {
+      m_nlker = m_nlist_index.size();
+      m_traj_line.nlker = m_nlker;
+      if (m_nlist_pace_reset) {
+        m_nlist_update = true;
+      }
+    }
+    if (!m_no_zed) {
+      cvm::real sum_uprob = 0;
+      const size_t ks = m_kernels.size();
+      const size_t ds = m_delta_kernels.size();
+      const int num_parallel = 1; // Always 1
+      const bool few_kernels = (ks * ks < (3 * ks * ds + 2 * ds * ds * num_parallel + 100));
+      if (few_kernels) {
+        if (m_num_threads == 1) {
+          for (size_t k = 0; k < m_kernels.size(); ++k) {
+            for (size_t kk = 0; kk < m_kernels.size(); ++kk) {
+              sum_uprob += evaluateKernel(m_kernels[kk], m_kernels[k].m_center);
+            }
+          }
+        } else {
+#if defined(_OPENMP)
+          #pragma omp parallel num_threads(m_num_threads)
+          {
+            #pragma omp for reduction(+:sum_uprob) nowait
+            for (size_t k = 0; k < m_kernels.size(); ++k) {
+              for (size_t kk = 0; kk < m_kernels.size(); ++kk) {
+                sum_uprob += evaluateKernel(m_kernels[kk], m_kernels[k].m_center);
+              }
+            }
+          }
+#elif defined(CMK_SMP) && defined(USE_CKLOOP)
+          // TODO: Does this work??
+          auto worker = [&](int start, int end, void* result) {
+            double tmp_prob = 0;
+            for (int i = start; i <= end; ++i) {
+              for (size_t kk = 0; kk < m_kernels.size(); ++kk) {
+                tmp_prob += evaluateKernel(m_kernels[kk], m_kernels[i].m_center);
+              }
+            }
+            *(double *)result = tmp_prob;
+          };
+          const size_t numChunks = m_kernels.size();
+          const size_t lowerRange = 0;
+          const size_t upperRange = numChunks - 1;
+          CkLoop_Parallelize(
+            numChunks, lowerRange, upperRange,
+            worker, &sum_uprob, CKLOOP_DOUBLE_SUM, NULL);
+#else
+          cvm::error("OPES cannot run because this binary is not linked with a supported threading library.\n");
+#endif
+        }
+        if (num_parallel > 1) {
+          return cvm::error("Unimplemented feature: OPES in parallel running.\n");
+        }
+      } else {
+        cvm::real delta_sum_uprob = 0;
+        if (!m_nlist) {
+          if (m_num_threads == 1) {
+            for (size_t i = 0; i < m_kernels.size(); ++i) {
+              for (size_t d = 0; d < m_delta_kernels.size(); ++d) {
+                const int sign = m_delta_kernels[d].m_height < 0 ? -1 : 1;
+                delta_sum_uprob += evaluateKernel(m_delta_kernels[d], m_kernels[i].m_center) + sign * evaluateKernel(m_kernels[i], m_delta_kernels[d].m_center);
+              }
+            }
+          } else {
+#if defined(_OPENMP)
+            #pragma omp parallel num_threads(m_num_threads)
+            {
+              #pragma omp for reduction(+:delta_sum_uprob) nowait
+              for (size_t i = 0; i < m_kernels.size(); ++i) {
+                for (size_t d = 0; d < m_delta_kernels.size(); ++d) {
+                  const int sign = m_delta_kernels[d].m_height < 0 ? -1 : 1;
+                  delta_sum_uprob += evaluateKernel(m_delta_kernels[d], m_kernels[i].m_center) + sign * evaluateKernel(m_kernels[i], m_delta_kernels[d].m_center);
+                }
+              }
+            }
+#elif defined(CMK_SMP) && defined(USE_CKLOOP)
+            auto worker = [&](int start, int end, void* result) {
+              double tmp_prob = 0;
+              for (int i = start; i <= end; ++i) {
+                for (size_t d = 0; d < m_delta_kernels.size(); ++d) {
+                  const int sign = m_delta_kernels[d].m_height < 0 ? -1 : 1;
+                  tmp_prob += evaluateKernel(m_delta_kernels[d], m_kernels[i].m_center) + sign * evaluateKernel(m_kernels[i], m_delta_kernels[d].m_center);
+                }
+              }
+              *(double *)result = tmp_prob;
+            };
+            const size_t numChunks = m_kernels.size();
+            const size_t lowerRange = 0;
+            const size_t upperRange = numChunks - 1;
+            CkLoop_Parallelize(
+              numChunks, lowerRange, upperRange,
+              worker, &delta_sum_uprob, CKLOOP_DOUBLE_SUM, NULL);
+#else
+            cvm::error("OPES cannot run because this binary is not linked with a supported threading library.\n");
+#endif
+          }
+        } else {
+          if (m_num_threads == 1) {
+            for (size_t i = 0; i < m_nlist_index.size(); ++i) {
+              const size_t k = m_nlist_index[i];
+              for (size_t d = 0; d < m_delta_kernels.size(); ++d) {
+                const double sign = m_delta_kernels[d].m_height < 0 ? -1 : 1;
+                delta_sum_uprob += evaluateKernel(m_delta_kernels[d], m_kernels[k].m_center) + sign * evaluateKernel(m_kernels[k], m_delta_kernels[d].m_center);
+              }
+            }
+          } else {
+#if defined(_OPENMP)
+            #pragma omp parallel num_threads(m_num_threads)
+            {
+              #pragma omp for reduction(+:delta_sum_uprob) nowait
+              for (size_t i = 0; i < m_nlist_index.size(); ++i) {
+                const size_t k = m_nlist_index[i];
+                for (size_t d = 0; d < m_delta_kernels.size(); ++d) {
+                  const double sign = m_delta_kernels[d].m_height < 0 ? -1 : 1;
+                  delta_sum_uprob += evaluateKernel(m_delta_kernels[d], m_kernels[k].m_center) + sign * evaluateKernel(m_kernels[k], m_delta_kernels[d].m_center);
+                }
+              }
+            }
+#elif defined(CMK_SMP) && defined(USE_CKLOOP)
+            auto worker = [&](int start, int end, void* result) {
+              double tmp_prob = 0;
+              for (int i = start; i <= end; ++i) {
+                const size_t k = m_nlist_index[i];
+                for (size_t d = 0; d < m_delta_kernels.size(); ++d) {
+                  const double sign = m_delta_kernels[d].m_height < 0 ? -1 : 1;
+                  tmp_prob += evaluateKernel(m_delta_kernels[d], m_kernels[k].m_center) + sign * evaluateKernel(m_kernels[k], m_delta_kernels[d].m_center);
+                }
+              }
+              *(double *)result = tmp_prob;
+            };
+            const size_t numChunks = m_nlist_index.size();
+            const size_t lowerRange = 0;
+            const size_t upperRange = numChunks - 1;
+            CkLoop_Parallelize(
+              numChunks, lowerRange, upperRange,
+              worker, &delta_sum_uprob, CKLOOP_DOUBLE_SUM, NULL);
+#else
+            cvm::error("OPES cannot run because this binary is not linked with a supported threading library.\n");
+#endif
+          }
+        }
+        if (num_parallel > 1) {
+          return cvm::error("Unimplemented feature: OPES in parallel running.\n");
+        }
+        if (m_num_threads == 1) {
+          for (size_t d = 0; d < m_delta_kernels.size(); ++d) {
+            for (size_t dd = 0; dd < m_delta_kernels.size(); ++dd) {
+              const int sign = m_delta_kernels[d].m_height < 0 ? -1 : 1;
+              delta_sum_uprob -= sign *evaluateKernel(m_delta_kernels[dd], m_delta_kernels[d].m_center);
+            }
+          }
+        } else {
+#if defined(_OPENMP)
+          #pragma omp parallel num_threads(m_num_threads)
+          {
+            #pragma omp for reduction(+:delta_sum_uprob)
+            for (size_t d = 0; d < m_delta_kernels.size(); ++d) {
+              for (size_t dd = 0; dd < m_delta_kernels.size(); ++dd) {
+                const int sign = m_delta_kernels[d].m_height < 0 ? -1 : 1;
+                delta_sum_uprob -= sign * evaluateKernel(m_delta_kernels[dd], m_delta_kernels[d].m_center);
+              }
+            }
+          }
+#elif defined(CMK_SMP) && defined(USE_CKLOOP)
+          auto worker = [&](int start, int end, void* result) {
+            double tmp_prob = 0;
+            for (int d = start; d <= end; ++d) {
+              for (size_t dd = 0; dd < m_delta_kernels.size(); ++dd) {
+                const int sign = m_delta_kernels[d].m_height < 0 ? -1 : 1;
+                tmp_prob += sign * evaluateKernel(m_delta_kernels[dd], m_delta_kernels[d].m_center);
+              }
+            }
+            *(double *)result = tmp_prob;
+          };
+          const size_t numChunks = m_delta_kernels.size();
+          const size_t lowerRange = 0;
+          const size_t upperRange = numChunks - 1;
+          double tmp = 0;
+          CkLoop_Parallelize(
+            numChunks, lowerRange, upperRange,
+            worker, &tmp, CKLOOP_DOUBLE_SUM, NULL);
+          delta_sum_uprob -= tmp;
+#else
+          cvm::error("OPES cannot run because this binary is not linked with a supported threading library.\n");
+#endif
+        }
+        sum_uprob = m_zed * m_old_kdenorm * old_nker + delta_sum_uprob;
+      }
+      m_zed = sum_uprob / m_kdenorm / m_kernels.size();
+      m_traj_line.zed = m_zed;
+    }
+    if (m_calc_work) {
+      std::vector<cvm::real> dummy(num_variables());
+      const cvm::real prob = getProbAndDerivatives(m_cv, dummy);
+      const cvm::real new_bias = m_kbt * m_bias_prefactor * cvm::logn(prob / m_zed + m_epsilon);
+      m_work += new_bias - bias_energy;
+      m_traj_line.work = m_work;
+    }
+  }
+  return COLVARS_OK;
+}
+
+void colvarbias_opes::save_state() {
+  if (cvm::step_absolute() % cvm::restart_out_freq == 0) {
+    m_saved_zed = m_zed;
+    m_saved_sum_weights = m_sum_weights;
+    m_saved_sum_weights2 = m_sum_weights2;
+    m_saved_kernels = m_kernels;
+  }
+}
+
+int colvarbias_opes::update() {
+  int error_code = COLVARS_OK;
+  for (size_t i = 0; i < num_variables(); ++i) {
+    m_cv[i] = variables(i)->value();
+  }
+  error_code |= calculate_opes();
+  // NOTE: I don't think that calling dumpStateToFile() after update in
+  //       the PLUMED implementation is correct for step 0, so I save the
+  //       data after calculate() that does not modify the internal state
+  //       of the bias.
+  save_state();
+  if (error_code != COLVARS_OK) return error_code;
+  if (m_is_first_step) {
+    // NOTE: Colvars does not allow chainned biases, so I have to implement
+    //       the PRINT here. Even if OPESmetad::update() is skipped we should
+    //       still call Print::update()
+    writeTrajBuffer();
+    if (m_pmf_grid_on) error_code |= collectSampleToPMFGrid();
+    m_is_first_step = false;
+    return COLVARS_OK;
+  }
+  error_code |= update_opes();
+  if (error_code != COLVARS_OK) return error_code;
+  writeTrajBuffer(); // Print::update()
+  if (m_pmf_grid_on) error_code |= collectSampleToPMFGrid();
+  return error_code;
+}
+
+int colvarbias_opes::collectSampleToPMFGrid() {
+  if (m_reweight_grid) {
+    // Get the bin index
+    std::vector<int> bin(m_pmf_cvs.size(), 0);
+    for (size_t i = 0; i < m_pmf_cvs.size(); ++i) {
+      bin[i] = m_reweight_grid->current_bin_scalar(i);
+    }
+    const cvm::real reweighting_factor = cvm::exp(bias_energy / m_kbt);
+    if (m_reweight_grid->index_ok(bin)) {
+      m_reweight_grid->acc_value(bin, reweighting_factor);
+    }
+  }
+  return COLVARS_OK;
+}
+
+template <typename OST> OST& colvarbias_opes::write_state_data_template_(OST &os) const {
+  std::ios_base::fmtflags f;
+  const bool formatted = !std::is_same<OST, cvm::memory_stream>::value;
+  if (formatted) {
+    f = os.flags();
+    os.setf(std::ios::scientific, std::ios::floatfield);
+  }
+  write_state_data_key(os, "opes_metad_" + this->name);
+  auto printFieldReal = [&](const std::string& s, cvm::real x){
+    write_state_data_key(os, s, false);
+    if (formatted)
+      os << std::setprecision(cvm::en_prec) << std::setw(cvm::en_width);
+    os << x;
+    if (formatted)
+      os << "\n";
+  };
+  auto printFieldULL = [&](const std::string& s, unsigned long long x){
+    write_state_data_key(os, s, false);
+    if (formatted)
+      os << std::setprecision(cvm::en_prec) << std::setw(cvm::en_width);
+    os << x;
+    if (formatted)
+      os << "\n";
+  };
+  auto printFieldString = [&](const std::string& s, const std::string& x){
+    write_state_data_key(os, s, false);
+    if (formatted)
+      os << std::setprecision(cvm::en_prec) << std::setw(cvm::en_width);
+    os << x;
+    if (formatted)
+      os << "\n";
+  };
+  std::ostringstream oss;
+  oss << m_biasfactor;
+  printFieldString("biasfactor", oss.str());
+  printFieldReal("epsilon", m_epsilon);
+  printFieldReal("kernel_cutoff", cvm::sqrt(m_cutoff2));
+  printFieldReal("compression_threshold", m_compression_threshold);
+  printFieldReal("zed", m_saved_zed);
+  printFieldReal("sum_weights", m_saved_sum_weights);
+  printFieldReal("sum_weights2", m_saved_sum_weights2);
+  printFieldULL("counter", m_counter);
+  if (m_adaptive_sigma) {
+    printFieldULL("adaptive_counter", m_adaptive_counter);
+    for (size_t i = 0; i < num_variables(); ++i) {
+      printFieldReal("sigma0_" + variables(i)->name, m_sigma0[i]);
+      printFieldReal("av_cv_" + variables(i)->name, m_av_cv[i]);
+      printFieldReal("av_M2_" + variables(i)->name, m_av_M2[i]);
+    }
+  }
+  printFieldULL("num_hills", m_saved_kernels.size());
+  write_state_data_key(os, "hills", false);
+  if (formatted) os << "{\n";
+  for (size_t k = 0; k < m_saved_kernels.size(); ++k) {
+    if (formatted) os << "{ ";
+    os << k;
+    if (formatted) os << " ";
+    for (size_t i = 0; i < num_variables(); ++i) {
+      os << m_saved_kernels[k].m_center[i];
+      if (formatted) os << " ";
+    }
+    for (size_t i = 0; i < num_variables(); ++i) {
+      os << m_saved_kernels[k].m_sigma[i];
+      if (formatted) os << " ";
+    }
+    os << m_saved_kernels[k].m_height;
+    if (formatted) os << " }\n";
+  }
+  if (formatted) os << "}\n";
+  if (formatted) os.setf(f);
+  if (m_pmf_grid_on) {
+    write_state_data_key(os, "probability_grid");
+    m_reweight_grid->write_raw(os, 8);
+  }
+  return os;
+}
+
+std::ostream& colvarbias_opes::write_state_data(std::ostream &os) {
+  try {
+    auto& s = write_state_data_template_<std::ostream>(os);
+    return s;
+  } catch (const std::exception& e) {
+    cvm::error(e.what());
+  }
+  return os;
+}
+
+cvm::memory_stream& colvarbias_opes::write_state_data(cvm::memory_stream& os) {
+  try {
+    auto& s = write_state_data_template_<cvm::memory_stream>(os);
+    return s;
+  } catch (const std::exception& e) {
+    cvm::error(e.what());
+  }
+  return os;
+}
+
+template <typename IST> IST& colvarbias_opes::read_state_data_template_(IST &is) {
+  bool const formatted = !std::is_same<IST, cvm::memory_stream>::value;
+  std::string tmp_name;
+  is >> tmp_name;
+  if (tmp_name.rfind("opes_metad_", 0) != 0) {
+    throw std::runtime_error("Unknown action name: " + tmp_name + "\n");
+  }
+  auto readFieldString = [&](const std::string& s, std::string& x){
+    std::string field;
+    is >> field;
+    if (field.compare(s) == 0) {
+      is >> x;
+    } else {
+      throw std::runtime_error("Expect field \"" + s + "\" , but got \"" + field + "\"\n");
+    }
+  };
+  auto readFieldReal = [&](const std::string& s, cvm::real& x){
+    std::string field;
+    is >> field;
+    if (field.compare(s) == 0) {
+      is >> x;
+    } else {
+      throw std::runtime_error("Expect field \"" + s + "\" , but got \"" + field + "\"\n");
+    }
+  };
+  auto readFieldULL = [&](const std::string& s, unsigned long long& x){
+    std::string field;
+    is >> field;
+    if (field.compare(s) == 0) {
+      is >> x;
+    } else {
+      throw std::runtime_error("Expect field \"" + s + "\" , but got \"" + field + "\"\n");
+    }
+  };
+  std::string old_biasfactor_str;
+  cvm::real old_biasfactor;
+  readFieldString("biasfactor", old_biasfactor_str);
+  if (old_biasfactor_str == "inf" || old_biasfactor_str == "-inf" || old_biasfactor_str == "+inf" ||
+      old_biasfactor_str == "INF" || old_biasfactor_str == "-INF" || old_biasfactor_str == "+INF") {
+    old_biasfactor = std::numeric_limits<cvm::real>::infinity();
+  } else {
+    old_biasfactor = std::stod(old_biasfactor_str);
+  }
+  if (std::abs(old_biasfactor - m_biasfactor) > 1e-6 * m_biasfactor) {
+    cvm::log("WARNING: previous bias factor was " + cvm::to_str(old_biasfactor) +
+             " while now it is " + cvm::to_str(m_biasfactor) +
+             " (the new one is used).\n");
+  }
+  cvm::real old_epsilon;
+  readFieldReal("epsilon", old_epsilon);
+  if (std::abs(old_epsilon - m_epsilon) > 1e-6 * m_epsilon) {
+    cvm::log("WARNING: previous epsilon was " + cvm::to_str(old_epsilon) +
+             " while now it is " + cvm::to_str(m_epsilon) +
+             " (the new one is used).\n");
+  }
+  cvm::real old_cutoff;
+  readFieldReal("kernel_cutoff", old_cutoff);
+  if (std::abs(old_cutoff - m_cutoff) > 1e-6 * m_cutoff) {
+    cvm::log("WARNING: previous cutoff was " + cvm::to_str(old_cutoff) +
+             " while now it is " + cvm::to_str(m_cutoff) +
+             " (the new one is used).\n");
+  }
+  m_cutoff2 = m_cutoff * m_cutoff;
+  cvm::real old_compression_threshold;
+  readFieldReal("compression_threshold", old_compression_threshold);
+  if (std::abs(old_compression_threshold - m_compression_threshold) > 1e-6 * m_compression_threshold) {
+    cvm::log("WARNING: previous cutoff was " + cvm::to_str(old_compression_threshold) +
+             " while now it is " + cvm::to_str(m_compression_threshold) +
+             " (the new one is used).\n");
+  }
+  m_compression_threshold2 = m_compression_threshold * m_compression_threshold;
+  readFieldReal("zed", m_zed);
+  readFieldReal("sum_weights", m_sum_weights);
+  readFieldReal("sum_weights2", m_sum_weights2);
+  unsigned long long tmp_counter = 1;
+  readFieldULL("counter", tmp_counter);
+  m_counter = tmp_counter;
+  if (m_adaptive_sigma) {
+    readFieldULL("adaptive_counter", tmp_counter);
+    m_adaptive_counter = tmp_counter;
+    for (size_t i = 0; i < num_variables(); ++i) {
+      readFieldReal("sigma0_" + variables(i)->name, m_sigma0[i]);
+      readFieldReal("av_cv_" + variables(i)->name, m_av_cv[i]);
+      readFieldReal("av_M2_" + variables(i)->name, m_av_M2[i]);
+    }
+  }
+  unsigned long long kernel_size = 0;
+  readFieldULL("num_hills", kernel_size);
+  if (kernel_size > 0) m_kernels.resize(kernel_size);
+  read_state_data_key(is, "hills");
+  auto consume = [&](const std::string& expected_token){
+    if (formatted) {
+      std::string field;
+      is >> field;
+      if (field.compare(expected_token) != 0) {
+        throw std::runtime_error("Expect " + expected_token + " but got " + field + "\n");
+      }
+    }
+  };
+  consume("{");
+  for (size_t k = 0; k < m_kernels.size(); ++k) {
+    consume("{");
+    unsigned long long tmp_k = 0;
+    is >> tmp_k;
+    if (formatted && k != tmp_k) {
+      throw std::runtime_error("Corrupt hill data\n");
+    }
+    kernel current_kernel;
+    current_kernel.m_center.resize(num_variables());
+    current_kernel.m_sigma.resize(num_variables());
+    for (size_t i = 0; i < num_variables(); ++i) {
+      is >> current_kernel.m_center[i];
+    }
+    for (size_t i = 0; i < num_variables(); ++i) {
+      is >> current_kernel.m_sigma[i];
+    }
+    is >> current_kernel.m_height;
+    m_kernels[k] = current_kernel;
+    consume("}");
+  }
+  consume("}");
+  if (m_pmf_grid_on) {
+    read_state_data_key(is, "probability_grid");
+    m_reweight_grid->read_raw(is);
+  }
+  m_kdenorm = m_explore ? m_counter : m_sum_weights;
+  m_traj_line.rct = m_kbt * cvm::logn(m_sum_weights / m_counter);
+  m_traj_line.zed = m_zed;
+  m_traj_line.neff = (1 + m_sum_weights) * (1 + m_sum_weights) / (1 + m_sum_weights2);
+  m_traj_line.nker = m_kernels.size();
+  showInfo();
+  return is;
+}
+
+std::istream& colvarbias_opes::read_state_data(std::istream &is) {
+  try {
+    auto& ret = read_state_data_template_<std::istream>(is);
+    return ret;
+  } catch (const std::exception& e) {
+    cvm::error(e.what());
+  }
+  return is;
+}
+
+cvm::memory_stream& colvarbias_opes::read_state_data(cvm::memory_stream &is) {
+  try {
+    auto& ret = read_state_data_template_<cvm::memory_stream>(is);
+    return ret;
+  } catch (const std::exception& e) {
+    cvm::error(e.what());
+  }
+  return is;
+}
+
+void colvarbias_opes::addKernel(const double height, const std::vector<cvm::real>& center, const std::vector<cvm::real>& sigma, const double logweight) {
+  addKernel(height,center,sigma);
+  const std::ios_base::fmtflags f = m_kernels_output.flags();
+  m_kernels_output << std::right;
+  // simulation time in ps
+  m_kernels_output << std::setw(24) << (cvm::step_absolute() * cvm::dt()) * 1e-3;
+  for (size_t i = 0; i < num_variables(); ++i) {
+    m_kernels_output << " " << std::setw(24) << std::setprecision(16) <<  center[i];
+  }
+  for (size_t i = 0; i < num_variables(); ++i) {
+    m_kernels_output << " " << std::setw(24) << std::setprecision(16) << sigma[i];
+  }
+  m_kernels_output << " " << std::setw(24) << std::setprecision(16) << height;
+  m_kernels_output << " " << std::setw(24) << std::setprecision(16) << logweight;
+  m_kernels_output << std::endl;
+  m_kernels_output.flags(f);
+}
+
+void colvarbias_opes::addKernel(const double height, const std::vector<cvm::real>& center, const std::vector<cvm::real>& sigma) {
+  bool no_match = true;
+  if (m_compression_threshold2 != 0) {
+    size_t taker_k = getMergeableKernel(center, m_kernels.size());
+    if (taker_k < m_kernels.size()) {
+      no_match = false;
+      m_delta_kernels.emplace_back(-1 * m_kernels[taker_k].m_height, m_kernels[taker_k].m_center, m_kernels[taker_k].m_sigma);
+      mergeKernels(m_kernels[taker_k], kernel(height, center, sigma));
+      m_delta_kernels.push_back(m_kernels[taker_k]);
+      if (m_recursive_merge) {
+        size_t giver_k = taker_k;
+        taker_k = getMergeableKernel(m_kernels[giver_k].m_center, giver_k);
+        while (taker_k < m_kernels.size()) {
+          m_delta_kernels.pop_back();
+          m_delta_kernels.emplace_back(-1 * m_kernels[taker_k].m_height, m_kernels[taker_k].m_center, m_kernels[taker_k].m_sigma);
+          if (taker_k > giver_k) std::swap(taker_k, giver_k);
+          mergeKernels(m_kernels[taker_k], m_kernels[giver_k]);
+          m_delta_kernels.push_back(m_kernels[taker_k]);
+          m_kernels.erase(m_kernels.begin() + giver_k);
+          if (m_nlist) {
+            size_t giver_nk = 0;
+            bool found_giver = false;
+            for (size_t nk = 0; nk < m_nlist_index.size(); ++nk) {
+              if (found_giver) m_nlist_index[nk]--;
+              if (m_nlist_index[nk] == giver_k) {
+                giver_nk = nk;
+                found_giver = true;
+              }
+            }
+            if (found_giver == false) {
+              cvm::error("problem with merging and nlist\n");
+            }
+            m_nlist_index.erase(m_nlist_index.begin() + giver_nk);
+          }
+          giver_k = taker_k;
+          taker_k = getMergeableKernel(m_kernels[giver_k].m_center, giver_k);
+        }
+      }
+    }
+  }
+  if (no_match) {
+    m_kernels.emplace_back(height, center, sigma);
+    m_delta_kernels.emplace_back(height, center, sigma);
+    if (m_nlist) m_nlist_index.push_back(m_kernels.size() - 1);
+  }
+}
+
+void colvarbias_opes::mergeKernels(kernel& k1, const kernel& k2) const {
+  const double h = k1.m_height + k2.m_height;
+  for (size_t i = 0; i < k1.m_center.size(); ++i) {
+    const bool isPeriodic_i = variables(i)->is_enabled(f_cv_periodic);
+    if (isPeriodic_i) {
+      k1.m_center[i] = k2.m_center[i] + 0.5 * variables(i)->dist2_lgrad(k1.m_center[i], k2.m_center[i]).real_value;
+    }
+    const cvm::real c_i = (k1.m_height * k1.m_center[i] +
+                           k2.m_height * k2.m_center[i]) / h;
+    const cvm::real ss_k1_part = k1.m_height * (k1.m_sigma[i] * k1.m_sigma[i] + k1.m_center[i] * k1.m_center[i]);
+    const cvm::real ss_k2_part = k2.m_height * (k2.m_sigma[i] * k2.m_sigma[i] + k2.m_center[i] * k2.m_center[i]);
+    const cvm::real ss_i = (ss_k1_part + ss_k2_part) / h - c_i * c_i;
+    if (isPeriodic_i) {
+      colvarvalue tmp(c_i);
+      variables(i)->wrap(tmp);
+      k1.m_center[i] = tmp.real_value;
+    } else {
+      k1.m_center[i] = c_i;
+    }
+    k1.m_sigma[i] = cvm::sqrt(ss_i);
+  }
+  k1.m_height = h;
+}
+
+size_t colvarbias_opes::getMergeableKernel(const std::vector<cvm::real>& giver_center, const size_t giver_k) const {
+  size_t min_k = m_kernels.size();
+  cvm::real min_norm2 = m_compression_threshold2;
+  const int num_parallel = 1;
+  if (!m_nlist) {
+    if (m_num_threads == 1) {
+      for (size_t k = 0; k < m_kernels.size(); ++k) {
+        if (k == giver_k) continue;
+        double norm2 = 0;
+        for (size_t i = 0; i < num_variables(); ++i) {
+          norm2 += variables(i)->dist2(giver_center[i], m_kernels[k].m_center[i]) / (m_kernels[k].m_sigma[i] * m_kernels[k].m_sigma[i]);
+          if (norm2 >= min_norm2) break;
+        }
+        if (norm2 < min_norm2) {
+          min_norm2 = norm2;
+          min_k = k;
+        }
+      }
+    } else {
+#if defined(_OPENMP)
+      #pragma omp parallel num_threads(m_num_threads)
+      {
+        size_t min_k_omp = min_k;
+        cvm::real min_norm2_omp = m_compression_threshold2;
+        #pragma omp for nowait
+        for (size_t k = 0; k < m_kernels.size(); ++k) {
+          if (k == giver_k) continue;
+          double norm2 = 0;
+          for (size_t i = 0; i < num_variables(); ++i) {
+            norm2 += variables(i)->dist2( giver_center[i], m_kernels[k].m_center[i]) / (m_kernels[k].m_sigma[i] * m_kernels[k].m_sigma[i]);
+            if (norm2 >= min_norm2_omp) break;
+          }
+          if (norm2 < min_norm2_omp) {
+            min_norm2_omp = norm2;
+            min_k_omp = k;
+          }
+        }
+        #pragma omp critical
+        {
+          if (min_norm2_omp < min_norm2) {
+            min_norm2 = min_norm2_omp;
+            min_k = min_k_omp;
+          }
+        }
+      }
+#elif defined(CMK_SMP) && defined(USE_CKLOOP)
+      // NOTE: No existing reduction type for finding the minimum, so I have
+      //       to use such a workaround.
+      std::vector<size_t> min_k_smp(m_num_threads, min_k);
+      std::vector<cvm::real> min_norm2_smp(m_num_threads, m_compression_threshold2);
+      auto worker = [&](int start, int end, void* unused) {
+        const int tid = cvm::proxy->smp_thread_id();
+        for (int k = start; k <= end; ++k) {
+          if (k == giver_k) continue;
+          double norm2 = 0;
+          for (size_t j = 0; j < num_variables(); ++j) {
+            norm2 += variables(i)->dist2( giver_center[i], m_kernels[k].m_center[i]) / (m_kernels[k].m_sigma[i] * m_kernels[k].m_sigma[i]);
+            if (norm2 >= min_norm2_smp[tid]) break;
+          }
+          if (norm2 < min_norm2_smp[tid]) {
+            min_norm2_smp[tid] = norm2;
+            min_k_smp[tid] = k;
+          }
+        }
+      };
+      const size_t numChunks = m_kernels.size();
+      const size_t lowerRange = 0;
+      const size_t upperRange = numChunks - 1;
+      CkLoop_Parallelize(
+        numChunks, lowerRange, upperRange,
+        worker, NULL, CKLOOP_NONE, NULL);
+      const auto it_min = std::min_element(min_norm2_smp.begin(), min_norm2_smp.end());
+      min_norm2 = *it_min;
+      min_k = min_k_smp[std::distance(min_norm2_smp.begin(), it_min)];
+#else
+      cvm::error("OPES cannot run because this binary is not linked with a supported threading library.\n");
+#endif
+    }
+  } else {
+    if (m_num_threads == 1) {
+      // size_t min_k_omp = min_k;
+      // cvm::real min_norm2_omp = m_compression_threshold2;
+      for (size_t nk = 0; nk < m_nlist_index.size(); ++nk) {
+        const size_t k = m_nlist_index[nk];
+        if (k == giver_k) continue;
+        double norm2 = 0;
+        for (size_t i = 0; i < num_variables(); ++i) {
+          norm2 += variables(i)->dist2(giver_center[i], m_kernels[k].m_center[i]) / (m_kernels[k].m_sigma[i] * m_kernels[k].m_sigma[i]);
+          if (norm2 >= min_norm2) break;
+        }
+        if (norm2 < min_norm2) {
+          min_norm2 = norm2;
+          min_k = k;
+        }
+      }
+    } else {
+#if defined(_OPENMP)
+      #pragma omp parallel num_threads(m_num_threads)
+      {
+        size_t min_k_omp = min_k;
+        cvm::real min_norm2_omp = m_compression_threshold2;
+        #pragma omp for nowait
+        for (size_t nk = 0; nk < m_nlist_index.size(); ++nk) {
+          const size_t k = m_nlist_index[nk];
+          if (k == giver_k) continue;
+          double norm2 = 0;
+          for (size_t i = 0; i < num_variables(); ++i) {
+            norm2 += variables(i)->dist2(giver_center[i], m_kernels[k].m_center[i]) / (m_kernels[k].m_sigma[i] * m_kernels[k].m_sigma[i]);
+            if (norm2 >= min_norm2_omp) break;
+          }
+          if (norm2 < min_norm2_omp) {
+            min_norm2_omp = norm2;
+            min_k_omp = k;
+          }
+        }
+        #pragma omp critical
+        {
+          if (min_norm2_omp < min_norm2) {
+            min_norm2 = min_norm2_omp;
+            min_k = min_k_omp;
+          }
+        }
+      }
+#elif defined(CMK_SMP) && defined(USE_CKLOOP)
+      // NOTE: No existing reduction type for finding the minimum, so I have
+      //       to use such a workaround.
+      std::vector<size_t> min_k_smp(m_num_threads, min_k);
+      std::vector<cvm::real> min_norm2_smp(m_num_threads, m_compression_threshold2);
+      auto worker = [&](int start, int end, void* unused) {
+        const int tid = cvm::proxy->smp_thread_id();
+        for (int nk = start; nk <= end; ++nk) {
+          const size_t k = m_nlist_index[nk];
+          if (k == giver_k) continue;
+          double norm2 = 0;
+          for (size_t j = 0; j < num_variables(); ++j) {
+            norm2 += variables(i)->dist2( giver_center[i], m_kernels[k].m_center[i]) / (m_kernels[k].m_sigma[i] * m_kernels[k].m_sigma[i]);
+            if (norm2 >= min_norm2_smp[tid]) break;
+          }
+          if (norm2 < min_norm2_smp[tid]) {
+            min_norm2_smp[tid] = norm2;
+            min_k_smp[tid] = k;
+          }
+        }
+      };
+      const size_t numChunks = m_nlist_index.size();
+      const size_t lowerRange = 0;
+      const size_t upperRange = numChunks - 1;
+      CkLoop_Parallelize(
+        numChunks, lowerRange, upperRange,
+        worker, NULL, CKLOOP_NONE, NULL);
+      const auto it_min = std::min_element(min_norm2_smp.begin(), min_norm2_smp.end());
+      min_norm2 = *it_min;
+      min_k = min_k_smp[std::distance(min_norm2_smp.begin(), it_min)];
+#else
+      cvm::error("OPES cannot run because this binary is not linked with a supported threading library.\n");
+#endif
+    }
+  }
+  if (num_parallel > 1) {
+    cvm::error("The Colvars OPES implementation does not support running OPES in parallel across nodes.\n");
+  }
+  return min_k;
+}
+
+std::string const colvarbias_opes::traj_file_name(const std::string& suffix) const {
+  return std::string(cvm::output_prefix()+
+                     ".colvars."+this->name+
+                     ( (comm != single_replica) ?
+                       ("."+replica_id) :
+                       ("") )+
+                     suffix);
+}
+
+int colvarbias_opes::write_output_files() {
+  int error_code = COLVARS_OK;
+  thread_local static bool firsttime = true;
+  // Write the kernels
+  const std::string kernels_filename = traj_file_name(".kernels.dat");
+  std::ostream& os_kernels = cvm::proxy->output_stream(kernels_filename, "kernels file");
+  const std::ios_base::fmtflags format_kernels = os_kernels.flags();
+  if (firsttime) {
+    os_kernels << "#! FIELDS time ";
+    for (size_t i = 0; i < num_variables(); ++i) {
+      os_kernels << variables(i)->name + " ";
+    }
+    for (size_t i = 0; i < num_variables(); ++i) {
+      os_kernels << "sigma_" + variables(i)->name + " ";
+    }
+    os_kernels << "height logweight\n";
+    // Make sure the action name compatible with the script in https://github.com/invemichele/opes/blob/master/postprocessing/State_from_Kernels.py
+    if (m_explore) os_kernels << "#! SET action OPES_METAD_EXPLORE_kernels\n";
+    else os_kernels << "#! SET action OPES_METAD_kernels\n";
+    os_kernels << "#! SET biasfactor " << m_biasfactor << "\n";
+    os_kernels << "#! SET epsilon " << m_epsilon << "\n";
+    os_kernels << "#! SET kernel_cutoff " << m_cutoff << "\n";
+    os_kernels << "#! SET compression_threshold " << m_compression_threshold << "\n";
+    for (size_t i = 0; i < num_variables(); ++i) {
+      if (variables(i)->is_enabled(f_cv_periodic)) {
+        if (variables(i)->is_enabled(f_cv_lower_boundary)) {
+          os_kernels << "#! SET min_" + variables(i)->name + " " << variables(i)->lower_boundary.real_value << "\n";
+        }
+        if (variables(i)->is_enabled(f_cv_upper_boundary)) {
+          os_kernels << "#! SET max_" + variables(i)->name + " " << variables(i)->upper_boundary.real_value << "\n";
+        }
+      }
+    }
+  }
+  os_kernels << m_kernels_output.str();
+  os_kernels.setf(format_kernels);
+  error_code |= cvm::proxy->flush_output_stream(kernels_filename);
+  m_kernels_output.str("");
+  m_kernels_output.clear();
+
+  // Write the trajectory
+  const std::string traj_filename = traj_file_name(".misc.traj");
+  std::ostream& os_traj = cvm::proxy->output_stream(traj_filename, "trajectory of various OPES properties");
+  const std::ios_base::fmtflags format_traj = os_traj.flags();
+  if (firsttime) {
+    os_traj << "#! FIELDS time ";
+    for (size_t i = 0; i < num_variables(); ++i) {
+      os_traj << variables(i)->name + " ";
+    }
+    os_traj << this->name + ".bias ";
+    os_traj << this->name + ".rct ";
+    if (!m_no_zed) os_traj << this->name + ".zed ";
+    os_traj << this->name + ".neff ";
+    if (m_calc_work) if (!m_no_zed) os_traj << this->name + ".work ";
+    os_traj << this->name + ".nker ";
+    if (m_nlist) os_traj << this->name + ".nlker ";
+    if (m_nlist) os_traj << this->name + ".nlsteps ";
+    os_traj << "\n";
+    for (size_t i = 0; i < num_variables(); ++i) {
+      if (variables(i)->is_enabled(f_cv_lower_boundary)) {
+        os_traj << "#! SET min_" + variables(i)->name + " " << variables(i)->lower_boundary.real_value << "\n";
+      }
+      if (variables(i)->is_enabled(f_cv_upper_boundary)) {
+        os_traj << "#! SET max_" + variables(i)->name + " " << variables(i)->upper_boundary.real_value << "\n";
+      }
+    }
+  }
+  os_traj << m_traj_oss.str();
+  os_traj.setf(format_traj);
+  error_code |= cvm::proxy->flush_output_stream(traj_filename);
+  m_traj_oss.str("");
+  m_traj_oss.clear();
+  if (firsttime) firsttime = false;
+  if (m_pmf_grid_on) {
+    error_code |= computePMF();
+    const std::string pmf_filename = traj_file_name(".pmf");
+    error_code |= writePMF(m_pmf_grid, pmf_filename, false);
+    if (comm == multiple_replicas && m_pmf_shared) {
+      if (cvm::proxy->replica_index() == 0) {
+        const std::string global_pmf_filename = traj_file_name(".global.pmf");
+        error_code |= writePMF(m_global_pmf_grid, global_pmf_filename, false);
+      }
+    }
+    if (m_pmf_hist_freq > 0 && cvm::step_absolute() % m_pmf_hist_freq == 0) {
+      const std::string pmf_hist_filename = traj_file_name(".hist.pmf");
+      error_code |= writePMF(m_pmf_grid, pmf_hist_filename, true);
+      if (comm == multiple_replicas && m_pmf_shared) {
+        if (cvm::proxy->replica_index() == 0) {
+          const std::string global_hist_pmf_filename = traj_file_name(".global.hist.pmf");
+          error_code |= writePMF(m_global_pmf_grid, global_hist_pmf_filename, true);
+        }
+      }
+    }
+  }
+  // To prevent the case that one replica exits earlier and then destroys all streams
+  if (comm == multiple_replicas) cvm::proxy->replica_comm_barrier();
+  return error_code;
+}
+
+void hist_to_pmf(const cvm::real kbt, const std::unique_ptr<colvar_grid_scalar>& hist, std::unique_ptr<colvar_grid_scalar>& pmf) {
+  // Get the sum of probabilities of all grids
+  cvm::real norm_factor = 0;
+  cvm::real max_prob = 0;
+  auto& prob_data = hist->data;
+  for (auto it = prob_data.begin(); it != prob_data.end(); ++it) {
+    norm_factor += (*it);
+    if ((*it) > max_prob) max_prob = (*it);
+  }
+  if (norm_factor > 0) {
+    const cvm::real min_pmf = (max_prob > 0) ? -1.0 * kbt * cvm::logn(max_prob / norm_factor) : 0;
+    auto& pmf_data = pmf->data;
+    for (size_t i = 0; i < pmf_data.size(); ++i) {
+      if (prob_data[i] > 0) {
+        pmf_data[i] = -1.0 * kbt * cvm::logn(prob_data[i] / norm_factor) - min_pmf;
+      }
+    }
+    auto max_pmf = *std::max_element(pmf_data.begin(), pmf_data.end());
+    for (size_t i = 0; i < pmf_data.size(); ++i) {
+      if (!(prob_data[i] > 0)) {
+        pmf_data[i] = max_pmf;
+      }
+    }
+  }
+}
+
+int colvarbias_opes::computePMF() {
+  // Multiple replica: collect all samples from other replicas
+  if (comm == multiple_replicas && m_pmf_shared) {
+    const size_t samples_n = m_reweight_grid->raw_data_num();
+    const int msg_size = samples_n * sizeof(cvm::real);
+    std::vector<cvm::real> buffer;
+    if (cvm::main()->proxy->replica_index() == 0) {
+      buffer.resize(samples_n * (cvm::proxy->num_replicas() - 1));
+      for (int p = 1; p < cvm::proxy->num_replicas(); p++) {
+        const size_t start_pos = (p - 1) * samples_n;
+        if (cvm::proxy->replica_comm_recv((char*)&(buffer[start_pos]), msg_size, p) != msg_size) {
+          return cvm::error("Error getting shared OPES reweighting histogram from replica " + cvm::to_str(p));
+        }
+      }
+    } else {
+      if (cvm::proxy->replica_comm_send((char*)(&(m_reweight_grid->data[0])), msg_size, 0) != msg_size) {
+        return cvm::error("Error sending shared OPES reweighting histogram from replica " + cvm::to_str(cvm::main()->proxy->replica_index()));
+      }
+    }
+    cvm::proxy->replica_comm_barrier();
+    // Broadcast m_reweight_grid to all replicas
+    auto& global_data = m_global_reweight_grid->data;
+    if (cvm::main()->proxy->replica_index() == 0) {
+      global_data = m_reweight_grid->data;
+      // Sum the samples on PE 0
+      for (int p = 1; p < cvm::proxy->num_replicas(); p++) {
+        const size_t start_pos = (p - 1) * samples_n;
+        for (size_t i = 0 ; i < samples_n; ++i) {
+          global_data[i] += buffer[start_pos+i];
+        }
+      }
+    }
+  }
+  // Get the sum of probabilities of all grids
+  hist_to_pmf(m_kbt, m_reweight_grid, m_pmf_grid);
+  if (comm == multiple_replicas && m_pmf_shared) {
+    if (cvm::main()->proxy->replica_index() == 0) {
+      hist_to_pmf(m_kbt, m_global_reweight_grid, m_global_pmf_grid);
+    }
+  }
+  if (comm == multiple_replicas) {
+    cvm::proxy->replica_comm_barrier();
+  }
+  return COLVARS_OK;
+}
+
+int colvarbias_opes::writePMF(const std::unique_ptr<colvar_grid_scalar>& pmf_grid, const std::string &filename, bool keep_open) {
+  std::ostream& os = cvm::proxy->output_stream(filename, "output stream of " + filename);
+  if (!os) {
+    return COLVARS_FILE_ERROR;
+  }
+  pmf_grid->write_multicol(os);
+  if (!keep_open) {
+    cvm::proxy->close_output_stream(filename);
+  } else {
+    cvm::proxy->flush_output_stream(filename);
+  }
+  return COLVARS_OK;
+}
+
+void colvarbias_opes::writeTrajBuffer() {
+  if (m_traj_output_frequency > 0 && cvm::step_absolute() % m_traj_output_frequency == 0) {
+    m_traj_oss << std::right;
+    m_traj_oss << std::scientific << " " << std::setw(cvm::cv_width) << std::setprecision(cvm::cv_prec) << (cvm::step_absolute() * cvm::dt()) * 1e-3;
+    for (size_t i = 0; i < num_variables(); ++i) {
+      m_traj_oss << std::scientific << " " << std::setw(cvm::cv_width) << std::setprecision(cvm::cv_prec) << variables(i)->value().real_value;
+    }
+    m_traj_oss << std::scientific << " " << std::setw(cvm::cv_width) << std::setprecision(cvm::cv_prec) << bias_energy;
+    m_traj_oss << std::scientific << " " << std::setw(cvm::cv_width) << std::setprecision(cvm::cv_prec) << m_traj_line.rct;
+    if (!m_no_zed) m_traj_oss << std::scientific << " " << std::setw(cvm::cv_width) << std::setprecision(cvm::cv_prec) << m_traj_line.zed;
+    m_traj_oss << std::scientific << " " << std::setw(cvm::cv_width) << std::setprecision(cvm::cv_prec) << m_traj_line.neff;
+    if (m_calc_work) m_traj_oss << std::scientific << " " << std::setw(cvm::cv_width) << std::setprecision(cvm::cv_prec) << m_traj_line.work;
+    m_traj_oss << " " << m_traj_line.nker;
+    if (m_nlist) m_traj_oss << " " << m_traj_line.nlker;
+    if (m_nlist) m_traj_oss << " " << m_traj_line.nlsteps;
+    m_traj_oss << "\n";
+  }
+}
+
+void colvarbias_opes::updateNlist(const std::vector<cvm::real>& center) {
+  if (m_kernels.empty()) return;
+  m_nlist_center = center;
+  m_nlist_index.clear();
+  if (m_num_threads == 1 || m_kernels.size() < 2 * m_num_threads) {
+    for (size_t k = 0; k < m_kernels.size(); ++k) {
+      cvm::real norm2_k = 0;
+      for (size_t i = 0; i < num_variables(); ++i) {
+        norm2_k += variables(i)->dist2(m_nlist_center[i], m_kernels[k].m_center[i]) / (m_kernels[k].m_sigma[i] * m_kernels[k].m_sigma[i]);
+      }
+      if (norm2_k <= m_nlist_param[0] * m_cutoff2) {
+        m_nlist_index.push_back(k);
+      }
+    }
+  } else {
+#if defined (_OPENMP)
+    #pragma omp parallel num_threads(m_num_threads)
+    {
+      std::vector<size_t> private_nlist_index;
+      #pragma omp for nowait
+      for (size_t k = 0; k < m_kernels.size(); ++k) {
+        cvm::real norm2_k = 0;
+        for (size_t i = 0; i < num_variables(); ++i) {
+          norm2_k += variables(i)->dist2(m_nlist_center[i], m_kernels[k].m_center[i]) / (m_kernels[k].m_sigma[i] * m_kernels[k].m_sigma[i]);
+        }
+        if (norm2_k <= m_nlist_param[0] * m_cutoff2) {
+          private_nlist_index.push_back(k);
+        }
+      }
+      #pragma omp critical
+      m_nlist_index.insert(m_nlist_index.end(), private_nlist_index.begin(), private_nlist_index.end());
+    }
+#elif defined(CMK_SMP) && defined(USE_CKLOOP)
+    std::vector<std::vector<size_t>> private_nlist_index(m_num_threads);
+    auto worker = [&](int start, int end, void* unused){
+      const int tid = cvm::proxy->smp_thread_id();
+      for (int k = start; k <= end; ++k) {
+        cvm::real norm2_k = 0;
+        for (size_t i = 0; i < num_variables(); ++i) {
+          norm2_k += variables(i)->dist2(m_nlist_center[i], m_kernels[k].m_center[i]) / (m_kernels[k].m_sigma[i] * m_kernels[k].m_sigma[i]);
+        }
+        if (norm2_k <= m_nlist_param[0] * m_cutoff2) {
+          private_nlist_index[tid].push_back(k);
+        }
+      }
+    };
+    const size_t numChunks = m_kernels.size();
+    const size_t lowerRange = 0;
+    const size_t upperRange = numChunks - 1;
+    CkLoop_Parallelize(
+      numChunks, lowerRange, upperRange,
+      worker, NULL, CKLOOP_NONE, NULL);
+    for (size_t j = 0; j < m_num_threads; ++j) {
+      m_nlist_index.insert(m_nlist_index.end(), private_nlist_index[i].begin(), private_nlist_index.end());
+    }
+#else
+    cvm::error("OPES cannot run because this binary is not linked with a supported threading library.\n");
+#endif
+    if (m_recursive_merge) {
+      std::sort(m_nlist_index.begin(), m_nlist_index.end());
+    }
+  }
+  std::vector<cvm::real> dev2(num_variables(), 0);
+  for (size_t k = 0; k < m_nlist_index.size(); ++k) {
+    for (size_t i = 0; i < num_variables(); ++i) {
+      dev2[i] += variables(i)->dist2(m_nlist_center[i], m_kernels[m_nlist_index[k]].m_center[i]);
+    }
+  }
+  for (size_t i = 0; i < num_variables(); ++i) {
+    if (m_nlist_index.empty()) {
+      m_nlist_dev2[i] = m_kernels.back().m_sigma[i] * m_kernels.back().m_sigma[i];
+    } else {
+      m_nlist_dev2[i] = dev2[i] / m_nlist_index.size();
+    }
+  }
+  m_traj_line.nlker = m_nlist_index.size();
+  m_traj_line.nlsteps = m_nlist_steps;
+  m_nlist_steps = 0;
+  m_nlist_update = false;
+}
diff --git a/src/colvarbias_opes.h b/src/colvarbias_opes.h
new file mode 100644
index 000000000..56fcbcf46
--- /dev/null
+++ b/src/colvarbias_opes.h
@@ -0,0 +1,174 @@
+#ifndef COLVARBIAS_OPES_H
+#define COLVARBIAS_OPES_H
+
+// This code is mainly adapted from the PLUMED opes module, which uses the
+// LGPLv3 license as shown below:
+/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+   Copyright (c) 2020-2021 of Michele Invernizzi.
+
+   This file is part of the OPES plumed module.
+
+   The OPES plumed module is free software: you can redistribute it and/or modify
+   it under the terms of the GNU Lesser General Public License as published by
+   the Free Software Foundation, either version 3 of the License, or
+   (at your option) any later version.
+
+   The OPES plumed module is distributed in the hope that it will be useful,
+   but WITHOUT ANY WARRANTY; without even the implied warranty of
+   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+   GNU Lesser General Public License for more details.
+
+   You should have received a copy of the GNU Lesser General Public License
+   along with plumed.  If not, see <http://www.gnu.org/licenses/>.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
+
+#include "colvarbias.h"
+
+#include <vector>
+#include <memory>
+
+// OPES_METAD implementation: swiped from OPESmetad.cpp of PLUMED
+class colvarbias_opes: public colvarbias {
+public:
+  /// The Gaussian kernel data structure
+  struct kernel {
+    cvm::real m_height;
+    std::vector<cvm::real> m_center;
+    std::vector<cvm::real> m_sigma;
+    kernel() {}
+    kernel(cvm::real h, const std::vector<cvm::real>& c,
+           const std::vector<cvm::real>& s):
+      m_height(h), m_center(c), m_sigma(s) {}
+  };
+  /// Communication between different replicas
+  enum Communication {
+    /// One replica (default)
+    single_replica,
+    /// Hills added concurrently by several replicas
+    multiple_replicas
+  };
+  /// Constructor
+  colvarbias_opes(char const *key);
+  /// Initializer
+  int init(std::string const &conf) override;
+  /// Per-timestep update
+  int update() override;
+  /// Save the state to a text file for restarting
+  std::ostream &write_state_data(std::ostream &os) override;
+  /// Read the state from a text file for restarting
+  std::istream &read_state_data(std::istream &is) override;
+  /// Save the state to a binary file for restarting
+  cvm::memory_stream &write_state_data(cvm::memory_stream &os) override;
+  /// Read the state from a binary file for restarting
+  cvm::memory_stream &read_state_data(cvm::memory_stream &is) override;
+  /// Write to files at restart steps
+  int write_output_files() override;
+private:
+  int update_opes();
+  int calculate_opes();
+  void save_state();
+  cvm::real getProbAndDerivatives(const std::vector<cvm::real>& cv, std::vector<cvm::real>& der_prob) const;
+  cvm::real evaluateKernel(const kernel& G, const std::vector<cvm::real>& x) const;
+  cvm::real evaluateKernel(const kernel& G, const std::vector<cvm::real>& x, std::vector<cvm::real>& accumulated_derivative, std::vector<cvm::real>& dist) const;
+  void addKernel(const double height, const std::vector<cvm::real>& center, const std::vector<cvm::real>& sigma, const double logweight);
+  void addKernel(const double height, const std::vector<cvm::real>& center, const std::vector<cvm::real>& sigma);
+  size_t getMergeableKernel(const std::vector<cvm::real>& giver_center, const size_t giver_k) const;
+  void mergeKernels(kernel& k1, const kernel& k2) const;
+  void updateNlist(const std::vector<cvm::real>& center);
+  struct traj_line {
+    double rct;
+    double zed;
+    double neff;
+    double work;
+    size_t nker;
+    size_t nlker;
+    size_t nlsteps;
+  };
+  void writeTrajBuffer();
+  void showInfo() const;
+  template <typename OST> OST &write_state_data_template_(OST &os) const;
+  template <typename IST> IST &read_state_data_template_(IST &os);
+  std::string const traj_file_name(const std::string& suffix) const;
+  int collectSampleToPMFGrid();
+  int computePMF();
+  int writePMF(const std::unique_ptr<colvar_grid_scalar>& pmf_grid, const std::string &filename, bool keep_open);
+private:
+  cvm::real m_kbt;
+  cvm::real m_barrier;
+  cvm::real m_biasfactor;
+  cvm::real m_bias_prefactor;
+  cvm::real m_temperature;
+  cvm::step_number m_pace;
+  cvm::step_number m_adaptive_sigma_stride;
+  cvm::step_number m_adaptive_counter;
+  unsigned long long m_counter;
+  cvm::real m_compression_threshold;
+  cvm::real m_compression_threshold2;
+  bool m_adaptive_sigma;
+  bool m_fixed_sigma;
+  bool m_no_zed;
+  // bool m_restart;
+  bool m_nlist;
+  bool m_recursive_merge;
+  std::vector<cvm::real> m_nlist_param;
+  std::vector<cvm::real> m_sigma0;
+  std::vector<cvm::real> m_sigma_min;
+  cvm::real m_epsilon;
+  cvm::real m_sum_weights;
+  cvm::real m_sum_weights2;
+  cvm::real m_cutoff;
+  cvm::real m_cutoff2;
+  cvm::real m_zed;
+  cvm::real m_old_kdenorm;
+  cvm::real m_kdenorm;
+  cvm::real m_val_at_cutoff;
+  cvm::real m_rct;
+  cvm::real m_neff;
+  std::vector<kernel> m_kernels;
+  std::vector<kernel> m_delta_kernels;
+  std::vector<cvm::real> m_av_cv;
+  std::vector<cvm::real> m_av_M2;
+  std::ostringstream m_kernels_output;
+  std::vector<cvm::real> m_nlist_center;
+  std::vector<size_t> m_nlist_index;
+  std::vector<cvm::real> m_nlist_dev2;
+  size_t m_nlist_steps;
+  bool m_nlist_update;
+  bool m_nlist_pace_reset;
+  size_t m_nker;
+  bool m_calc_work;
+  cvm::real m_work;
+  /// Communication between different replicas
+  Communication comm;
+  /// \brief Identifier for this replica
+  std::string            replica_id;
+  size_t m_num_walkers;
+  size_t shared_freq;
+  size_t m_num_threads;
+  size_t m_nlker;
+  // size_t m_state_stride;
+  // std::unordered_map<std::string, std::string> m_kernel_output_components;
+  std::string m_kernels_output_headers;
+  cvm::step_number m_traj_output_frequency;
+  traj_line m_traj_line;
+  std::ostringstream m_traj_oss;
+  bool m_is_first_step;
+  std::vector<cvm::real> m_cv;
+  // For saving states
+  decltype(m_zed) m_saved_zed;
+  decltype(m_sum_weights) m_saved_sum_weights;
+  decltype(m_sum_weights2) m_saved_sum_weights2;
+  decltype(m_kernels) m_saved_kernels;
+  // PMF grid from reweighting
+  bool m_pmf_grid_on;
+  std::vector<colvar*> m_pmf_cvs;
+  std::unique_ptr<colvar_grid_scalar> m_reweight_grid;
+  std::unique_ptr<colvar_grid_scalar> m_pmf_grid;
+  cvm::step_number m_pmf_hist_freq;
+  bool m_pmf_shared; // shared PMF among replicas
+  std::unique_ptr<colvar_grid_scalar> m_global_reweight_grid;
+  std::unique_ptr<colvar_grid_scalar> m_global_pmf_grid;
+  bool m_explore;
+};
+
+#endif // COLVARBIAS_OPES_H
diff --git a/src/colvarcomp.cpp b/src/colvarcomp.cpp
index e6729f43a..024c00e50 100644
--- a/src/colvarcomp.cpp
+++ b/src/colvarcomp.cpp
@@ -533,8 +533,10 @@ void colvar::cvc::calc_Jacobian_derivative()
 
 void colvar::cvc::calc_fit_gradients()
 {
-  for (size_t ig = 0; ig < atom_groups.size(); ig++) {
-    atom_groups[ig]->calc_fit_gradients();
+  if (is_enabled(f_cvc_explicit_gradient)) {
+    for (size_t ig = 0; ig < atom_groups.size(); ig++) {
+      atom_groups[ig]->calc_fit_gradients();
+    }
   }
 }
 
diff --git a/src/colvarcomp_distances.cpp b/src/colvarcomp_distances.cpp
index 319190c38..6de68264c 100644
--- a/src/colvarcomp_distances.cpp
+++ b/src/colvarcomp_distances.cpp
@@ -384,32 +384,30 @@ void colvar::distance_dir::apply_force(colvarvalue const &force)
   cvm::real const iprod = force.rvector_value * x.rvector_value;
   cvm::rvector const force_tang = force.rvector_value - iprod * x.rvector_value;
 
-  if (!group1->noforce)
-    group1->apply_force(-1.0 * force_tang);
-
-  if (!group2->noforce)
-    group2->apply_force(       force_tang);
+  if (!group1->noforce) {
+    group1->apply_force(-1.0 / dist_v.norm() * force_tang);
+  }
+  if (!group2->noforce) {
+    group2->apply_force( 1.0 / dist_v.norm() * force_tang);
+  }
 }
 
 
-cvm::real colvar::distance_dir::dist2(colvarvalue const &x1,
-                                      colvarvalue const &x2) const
+cvm::real colvar::distance_dir::dist2(colvarvalue const &x1, colvarvalue const &x2) const
 {
-  return (x1.rvector_value - x2.rvector_value).norm2();
+  return x1.dist2(x2);
 }
 
 
-colvarvalue colvar::distance_dir::dist2_lgrad(colvarvalue const &x1,
-                                              colvarvalue const &x2) const
+colvarvalue colvar::distance_dir::dist2_lgrad(colvarvalue const &x1, colvarvalue const &x2) const
 {
-  return colvarvalue((x1.rvector_value - x2.rvector_value), colvarvalue::type_unit3vectorderiv);
+  return x1.dist2_grad(x2);
 }
 
 
-colvarvalue colvar::distance_dir::dist2_rgrad(colvarvalue const &x1,
-                                              colvarvalue const &x2) const
+colvarvalue colvar::distance_dir::dist2_rgrad(colvarvalue const &x1, colvarvalue const &x2) const
 {
-  return colvarvalue((x2.rvector_value - x1.rvector_value), colvarvalue::type_unit3vectorderiv);
+  return x2.dist2_grad(x1);
 }
 
 
@@ -1005,7 +1003,7 @@ void colvar::rmsd::calc_Jacobian_derivative()
     for (size_t ia = 0; ia < atoms->size(); ia++) {
 
       // Gradient of optimal quaternion wrt current Cartesian position
-      atoms->rot_deriv->calc_derivative_wrt_group1(ia, nullptr, &dq);
+      atoms->rot_deriv->calc_derivative_wrt_group1<false, true, false>(ia, nullptr, &dq);
 
       g11 = 2.0 * (atoms->rot.q)[1]*dq[1];
       g22 = 2.0 * (atoms->rot.q)[2]*dq[2];
@@ -1304,7 +1302,7 @@ void colvar::eigenvector::calc_Jacobian_derivative()
     // Gradient of optimal quaternion wrt current Cartesian position
     // trick: d(R^-1)/dx = d(R^t)/dx = (dR/dx)^t
     // we can just transpose the derivatives of the direct matrix
-    atoms->rot_deriv->calc_derivative_wrt_group1(ia, nullptr, &dq_1);
+    atoms->rot_deriv->calc_derivative_wrt_group1<false, true, false>(ia, nullptr, &dq_1);
 
     g11 = 2.0 * quat0[1]*dq_1[1];
     g22 = 2.0 * quat0[2]*dq_1[2];
@@ -1403,11 +1401,12 @@ void colvar::cartesian::apply_force(colvarvalue const &force)
   size_t ia, j;
   if (!atoms->noforce) {
     cvm::rvector f;
+    auto ag_force = atoms->get_group_force_object();
     for (ia = 0; ia < atoms->size(); ia++) {
       for (j = 0; j < dim; j++) {
         f[axes[j]] = force.vector1d_value[dim*ia + j];
       }
-      (*atoms)[ia].apply_force(f);
+      ag_force.add_atom_force(ia, f);
     }
   }
 }
diff --git a/src/colvarcomp_protein.cpp b/src/colvarcomp_protein.cpp
index f78209514..832005e2a 100644
--- a/src/colvarcomp_protein.cpp
+++ b/src/colvarcomp_protein.cpp
@@ -28,34 +28,58 @@ colvar::alpha_angles::alpha_angles()
 int colvar::alpha_angles::init(std::string const &conf)
 {
   int error_code = cvc::init(conf);
+  if (error_code != COLVARS_OK) return error_code;
 
   std::string segment_id;
-  get_keyval(conf, "psfSegID", segment_id, std::string("MAIN"));
-
   std::vector<int> residues;
-  {
-    std::string residues_conf = "";
-    key_lookup(conf, "residueRange", &residues_conf);
+
+  bool b_use_index_groups = false;
+  cvm::atom_group group_CA, group_N, group_O;
+
+  std::string residues_conf = "";
+  std::string prefix;
+
+  // residueRange is mandatory for the topology-based case
+  if (key_lookup(conf, "residueRange", &residues_conf)) {
     if (residues_conf.size()) {
       std::istringstream is(residues_conf);
       int initial, final;
       char dash;
       if ( (is >> initial) && (initial > 0) &&
-           (is >> dash) && (dash == '-') &&
-           (is >> final) && (final > 0) ) {
+          (is >> dash) && (dash == '-') &&
+          (is >> final) && (final > 0) ) {
         for (int rnum = initial; rnum <= final; rnum++) {
           residues.push_back(rnum);
         }
       }
     } else {
-      error_code |=
-          cvm::error("Error: no residues defined in \"residueRange\".\n", COLVARS_INPUT_ERROR);
+      return cvm::error("Error: no residues defined in \"residueRange\".\n", COLVARS_INPUT_ERROR);
     }
-  }
 
-  if (residues.size() < 5) {
-    error_code |= cvm::error("Error: not enough residues defined in \"residueRange\".\n",
-                             COLVARS_INPUT_ERROR);
+    if (residues.size() < 5) {
+      return cvm::error("Error: not enough residues defined in \"residueRange\".\n", COLVARS_INPUT_ERROR);
+    }
+    get_keyval(conf, "psfSegID", segment_id, std::string("MAIN"));
+
+  } else {
+    b_use_index_groups = true;
+    get_keyval(conf, "prefix", prefix, "alpha_");
+
+    // Not all groups are mandatory, parse silently
+    group_CA.add_index_group(prefix + "CA", true);
+    group_N.add_index_group(prefix + "N", true);
+    group_O.add_index_group(prefix + "O", true);
+    int na = group_CA.size();
+    int nn = group_N.size();
+    int no = group_O.size();
+    if ((nn != 0 || no != 0) && (nn != no)) {
+      return cvm::error("Error: If either is provided, atom groups " + prefix + "N and " + prefix + "O must have the same number of atoms.",
+                        COLVARS_INPUT_ERROR);
+    }
+    if (nn != 0 && na != 0 && nn != na) {
+      return cvm::error("Error: If both are provided, atom groups " + prefix + "N and " + prefix + "CA must have the same number of atoms.",
+                        COLVARS_INPUT_ERROR);
+    }
   }
 
   std::string const &sid    = segment_id;
@@ -64,8 +88,7 @@ int colvar::alpha_angles::init(std::string const &conf)
 
   get_keyval(conf, "hBondCoeff", hb_coeff, hb_coeff);
   if ((hb_coeff < 0.0) || (hb_coeff > 1.0)) {
-    error_code |=
-        cvm::error("Error: hBondCoeff must be defined between 0 and 1.\n", COLVARS_INPUT_ERROR);
+    return cvm::error("Error: hBondCoeff must be defined between 0 and 1.\n", COLVARS_INPUT_ERROR);
   }
 
 
@@ -73,14 +96,29 @@ int colvar::alpha_angles::init(std::string const &conf)
   get_keyval(conf, "angleTol", theta_tol, theta_tol);
 
   if (hb_coeff < 1.0) {
-
-    for (size_t i = 0; i < residues.size()-2; i++) {
-      theta.push_back(new colvar::angle(cvm::atom(r[i  ], "CA", sid),
-                                        cvm::atom(r[i+1], "CA", sid),
-                                        cvm::atom(r[i+2], "CA", sid)));
-      register_atom_group(theta.back()->atom_groups[0]);
-      register_atom_group(theta.back()->atom_groups[1]);
-      register_atom_group(theta.back()->atom_groups[2]);
+    if (b_use_index_groups) {
+      if (group_CA.size() < 5) {
+        return cvm::error("Not enough atoms (" + cvm::to_str(group_CA.size()) + ") in index group \"" + prefix + "CA\"",
+                          COLVARS_INPUT_ERROR);
+      }
+      for (size_t i = 0; i < group_CA.size()-2; i++) {
+        // Note: the angle constructor constructs copies of the atom objects
+        theta.push_back(new colvar::angle(group_CA[i],
+                                          group_CA[i+1],
+                                          group_CA[i+2]));
+        register_atom_group(theta.back()->atom_groups[0]);
+        register_atom_group(theta.back()->atom_groups[1]);
+        register_atom_group(theta.back()->atom_groups[2]);
+      }
+    } else {
+      for (size_t i = 0; i < residues.size()-2; i++) {
+        theta.push_back(new colvar::angle(cvm::atom(r[i  ], "CA", sid),
+                                          cvm::atom(r[i+1], "CA", sid),
+                                          cvm::atom(r[i+2], "CA", sid)));
+        register_atom_group(theta.back()->atom_groups[0]);
+        register_atom_group(theta.back()->atom_groups[1]);
+        register_atom_group(theta.back()->atom_groups[2]);
+      }
     }
 
   } else {
@@ -93,14 +131,27 @@ int colvar::alpha_angles::init(std::string const &conf)
     get_keyval(conf, "hBondExpDenom", ed, ed);
 
     if (hb_coeff > 0.0) {
-
-      for (size_t i = 0; i < residues.size()-4; i++) {
-        hb.push_back(new colvar::h_bond(cvm::atom(r[i  ], "O",  sid),
-                                        cvm::atom(r[i+4], "N",  sid),
-                                        r0, en, ed));
-        register_atom_group(hb.back()->atom_groups[0]);
+      if (b_use_index_groups) {
+        if (group_N.size() < 5) {
+          return cvm::error("Not enough atoms (" + cvm::to_str(group_N.size()) + ") in index group \"" + prefix + "N\"",
+                            COLVARS_INPUT_ERROR);
+        }
+        for (size_t i = 0; i < group_N.size()-4; i++) {
+          // Note: we need to call the atom copy constructor here because
+          // the h_bond constructor does not make copies of the provided atoms
+          hb.push_back(new colvar::h_bond(cvm::atom(group_O[i]),
+                                          cvm::atom(group_N[i+4]),
+                                          r0, en, ed));
+          register_atom_group(hb.back()->atom_groups[0]);
+        }
+      } else {
+        for (size_t i = 0; i < residues.size()-4; i++) {
+          hb.push_back(new colvar::h_bond(cvm::atom(r[i  ], "O",  sid),
+                                          cvm::atom(r[i+4], "N",  sid),
+                                          r0, en, ed));
+          register_atom_group(hb.back()->atom_groups[0]);
+        }
       }
-
     } else {
       cvm::log("The hBondCoeff specified will disable the hydrogen bond terms.\n");
     }
@@ -290,41 +341,62 @@ int colvar::dihedPC::init(std::string const &conf)
   if (cvm::debug())
     cvm::log("Initializing dihedral PC object.\n");
 
+  bool b_use_index_groups = false;
   std::string segment_id;
-  get_keyval(conf, "psfSegID", segment_id, std::string("MAIN"));
-
   std::vector<int> residues;
-  {
-    std::string residues_conf = "";
-    key_lookup(conf, "residueRange", &residues_conf);
+  size_t n_residues;
+  std::string residues_conf = "";
+  std::string prefix;
+  cvm::atom_group group_CA, group_N, group_C;
+
+  // residueRange is mandatory for the topology-based case
+  if (key_lookup(conf, "residueRange", &residues_conf)) {
     if (residues_conf.size()) {
       std::istringstream is(residues_conf);
       int initial, final;
       char dash;
       if ( (is >> initial) && (initial > 0) &&
-           (is >> dash) && (dash == '-') &&
-           (is >> final) && (final > 0) ) {
+          (is >> dash) && (dash == '-') &&
+          (is >> final) && (final > 0) ) {
         for (int rnum = initial; rnum <= final; rnum++) {
           residues.push_back(rnum);
         }
       }
     } else {
-      error_code |=
-          cvm::error("Error: no residues defined in \"residueRange\".\n", COLVARS_INPUT_ERROR);
+      return cvm::error("Error: no residues defined in \"residueRange\".\n", COLVARS_INPUT_ERROR);
     }
-  }
+    n_residues = residues.size();
+    get_keyval(conf, "psfSegID", segment_id, std::string("MAIN"));
 
-  if (residues.size() < 2) {
+  } else {
+
+    b_use_index_groups = true;
+    get_keyval(conf, "prefix", prefix, "dihed_");
+
+    // All three groups are required
+    group_CA.add_index_group(prefix + "CA");
+    group_N.add_index_group(prefix + "N");
+    group_C.add_index_group(prefix + "C");
+    int na = group_CA.size();
+    int nn = group_N.size();
+    int nc = group_C.size();
+    if ((nn != na || na != nc)) {
+      return cvm::error("Error: atom groups " + prefix + "N, " + prefix + "CA, and " + prefix +
+                        "C must have the same number of atoms.", COLVARS_INPUT_ERROR);
+    }
+    n_residues = nn;
+  }
+  if (n_residues < 2) {
     error_code |=
-        cvm::error("Error: dihedralPC requires at least two residues.\n", COLVARS_INPUT_ERROR);
+      cvm::error("Error: dihedralPC requires at least two residues.\n", COLVARS_INPUT_ERROR);
   }
 
   std::string const &sid    = segment_id;
   std::vector<int> const &r = residues;
 
   std::string vecFileName;
-  int         vecNumber;
   if (get_keyval(conf, "vectorFile", vecFileName, vecFileName)) {
+    int vecNumber;
     get_keyval(conf, "vectorNumber", vecNumber, 0);
     if (vecNumber < 1) {
       error_code |=
@@ -339,9 +411,8 @@ int colvar::dihedPC::init(std::string const &conf)
     }
 
     // TODO: adapt to different formats by setting this flag
-    bool eigenvectors_as_columns = true;
-
-    if (eigenvectors_as_columns) {
+    // bool eigenvectors_as_columns = true;
+    // if (eigenvectors_as_columns) {
       // Carma-style dPCA file
       std::string line;
       cvm::real c;
@@ -352,9 +423,7 @@ int colvar::dihedPC::init(std::string const &conf)
         for (int i=0; i<vecNumber; i++) ls >> c;
         coeffs.push_back(c);
       }
-    }
-/*  TODO Uncomment this when different formats are recognized
-    else {
+    /* } else { // Uncomment this when different formats are recognized
       // Eigenvectors as lines
       // Skip to the right line
       for (int i = 1; i<vecNumber; i++)
@@ -380,28 +449,42 @@ int colvar::dihedPC::init(std::string const &conf)
     get_keyval(conf, "vector", coeffs, coeffs);
   }
 
-  if ( coeffs.size() != 4 * (residues.size() - 1)) {
+  if ( coeffs.size() != 4 * (n_residues - 1)) {
     error_code |= cvm::error("Error: wrong number of coefficients: " + cvm::to_str(coeffs.size()) +
-                             ". Expected " + cvm::to_str(4 * (residues.size() - 1)) +
+                             ". Expected " + cvm::to_str(4 * (n_residues - 1)) +
                              " (4 coeffs per residue, minus one residue).\n",
                              COLVARS_INPUT_ERROR);
   }
 
-  for (size_t i = 0; i < residues.size()-1; i++) {
+  for (size_t i = 0; i < n_residues-1; i++) {
     // Psi
-    theta.push_back(new colvar::dihedral(cvm::atom(r[i  ], "N", sid),
-                                         cvm::atom(r[i  ], "CA", sid),
-                                         cvm::atom(r[i  ], "C", sid),
-                                         cvm::atom(r[i+1], "N", sid)));
+    if (b_use_index_groups) {
+      theta.push_back(new colvar::dihedral( group_N[i],
+                                            group_CA[i],
+                                            group_C[i],
+                                            group_N[i+1]));
+    } else {
+      theta.push_back(new colvar::dihedral(cvm::atom(r[i  ], "N", sid),
+                                           cvm::atom(r[i  ], "CA", sid),
+                                           cvm::atom(r[i  ], "C", sid),
+                                           cvm::atom(r[i+1], "N", sid)));
+    }
     register_atom_group(theta.back()->atom_groups[0]);
     register_atom_group(theta.back()->atom_groups[1]);
     register_atom_group(theta.back()->atom_groups[2]);
     register_atom_group(theta.back()->atom_groups[3]);
     // Phi (next res)
-    theta.push_back(new colvar::dihedral(cvm::atom(r[i  ], "C", sid),
-                                         cvm::atom(r[i+1], "N", sid),
-                                         cvm::atom(r[i+1], "CA", sid),
-                                         cvm::atom(r[i+1], "C", sid)));
+    if (b_use_index_groups) {
+      theta.push_back(new colvar::dihedral(group_C[i],
+                                           group_N[i+1],
+                                           group_CA[i+1],
+                                           group_C[i+1]));
+    } else {
+      theta.push_back(new colvar::dihedral(cvm::atom(r[i  ], "C", sid),
+                                           cvm::atom(r[i+1], "N", sid),
+                                           cvm::atom(r[i+1], "CA", sid),
+                                           cvm::atom(r[i+1], "C", sid)));
+    }
     register_atom_group(theta.back()->atom_groups[0]);
     register_atom_group(theta.back()->atom_groups[1]);
     register_atom_group(theta.back()->atom_groups[2]);
diff --git a/src/colvarcomp_rotations.cpp b/src/colvarcomp_rotations.cpp
index 9f401a5f2..766a0870d 100644
--- a/src/colvarcomp_rotations.cpp
+++ b/src/colvarcomp_rotations.cpp
@@ -137,22 +137,14 @@ void colvar::orientation::apply_force(colvarvalue const &force)
   if (!atoms->noforce) {
     rot_deriv_impl->prepare_derivative(rotation_derivative_dldq::use_dq);
     cvm::vector1d<cvm::rvector> dq0_2;
-
-    if (atoms->is_enabled(f_ag_rotate)) {
-      auto const rot_inv = atoms->rot.inverse().matrix();
-      for (size_t ia = 0; ia < atoms->size(); ia++) {
-        rot_deriv_impl->calc_derivative_wrt_group2(ia, nullptr, &dq0_2);
-        for (size_t i = 0; i < 4; i++) {
-          (*atoms)[ia].apply_force(rot_inv * (FQ[i] * dq0_2[i]));
-        }
-      }
-    } else {
-      for (size_t ia = 0; ia < atoms->size(); ia++) {
-        rot_deriv_impl->calc_derivative_wrt_group2(ia, nullptr, &dq0_2);
-        for (size_t i = 0; i < 4; i++) {
-          (*atoms)[ia].apply_force(FQ[i] * dq0_2[i]);
-        }
-      }
+    auto ag_force = atoms->get_group_force_object();
+    for (size_t ia = 0; ia < atoms->size(); ia++) {
+      rot_deriv_impl->calc_derivative_wrt_group2<false, true, false>(ia, nullptr, &dq0_2);
+      const auto f_ia = FQ[0] * dq0_2[0] +
+                        FQ[1] * dq0_2[1] +
+                        FQ[2] * dq0_2[2] +
+                        FQ[3] * dq0_2[3];
+      ag_force.add_atom_force(ia, f_ia);
     }
   }
 }
@@ -216,7 +208,7 @@ void colvar::orientation_angle::calc_gradients()
   rot_deriv_impl->prepare_derivative(rotation_derivative_dldq::use_dq);
   cvm::vector1d<cvm::rvector> dq0_2;
   for (size_t ia = 0; ia < atoms->size(); ia++) {
-    rot_deriv_impl->calc_derivative_wrt_group2(ia, nullptr, &dq0_2);
+    rot_deriv_impl->calc_derivative_wrt_group2<false, true, false>(ia, nullptr, &dq0_2);
     (*atoms)[ia].grad = (dxdq0 * dq0_2[0]);
   }
 }
@@ -276,7 +268,7 @@ void colvar::orientation_proj::calc_gradients()
   rot_deriv_impl->prepare_derivative(rotation_derivative_dldq::use_dq);
   cvm::vector1d<cvm::rvector> dq0_2;
   for (size_t ia = 0; ia < atoms->size(); ia++) {
-    rot_deriv_impl->calc_derivative_wrt_group2(ia, nullptr, &dq0_2);
+    rot_deriv_impl->calc_derivative_wrt_group2<false, true, false>(ia, nullptr, &dq0_2);
     (*atoms)[ia].grad = (dxdq0 * dq0_2[0]);
   }
 }
@@ -325,7 +317,7 @@ void colvar::tilt::calc_gradients()
   cvm::vector1d<cvm::rvector> dq0_2;
   for (size_t ia = 0; ia < atoms->size(); ia++) {
     (*atoms)[ia].grad = cvm::rvector(0.0, 0.0, 0.0);
-    rot_deriv_impl->calc_derivative_wrt_group2(ia, nullptr, &dq0_2);
+    rot_deriv_impl->calc_derivative_wrt_group2<false, true, false>(ia, nullptr, &dq0_2);
     for (size_t iq = 0; iq < 4; iq++) {
       (*atoms)[ia].grad += (dxdq[iq] * dq0_2[iq]);
     }
@@ -362,7 +354,7 @@ void colvar::spin_angle::calc_gradients()
   cvm::vector1d<cvm::rvector> dq0_2;
   for (size_t ia = 0; ia < atoms->size(); ia++) {
     (*atoms)[ia].grad = cvm::rvector(0.0, 0.0, 0.0);
-    rot_deriv_impl->calc_derivative_wrt_group2(ia, nullptr, &dq0_2);
+    rot_deriv_impl->calc_derivative_wrt_group2<false, true, false>(ia, nullptr, &dq0_2);
     for (size_t iq = 0; iq < 4; iq++) {
       (*atoms)[ia].grad += (dxdq[iq] * dq0_2[iq]);
     }
@@ -410,7 +402,7 @@ void colvar::euler_phi::calc_gradients()
   rot_deriv_impl->prepare_derivative(rotation_derivative_dldq::use_dq);
   cvm::vector1d<cvm::rvector> dq0_2;
   for (size_t ia = 0; ia < atoms->size(); ia++) {
-    rot_deriv_impl->calc_derivative_wrt_group2(ia, nullptr, &dq0_2);
+    rot_deriv_impl->calc_derivative_wrt_group2<false, true, false>(ia, nullptr, &dq0_2);
     (*atoms)[ia].grad = (dxdq0 * dq0_2[0]) +
                         (dxdq1 * dq0_2[1]) +
                         (dxdq2 * dq0_2[2]) +
@@ -459,7 +451,7 @@ void colvar::euler_psi::calc_gradients()
   rot_deriv_impl->prepare_derivative(rotation_derivative_dldq::use_dq);
   cvm::vector1d<cvm::rvector> dq0_2;
   for (size_t ia = 0; ia < atoms->size(); ia++) {
-    rot_deriv_impl->calc_derivative_wrt_group2(ia, nullptr, &dq0_2);
+    rot_deriv_impl->calc_derivative_wrt_group2<false, true, false>(ia, nullptr, &dq0_2);
     (*atoms)[ia].grad = (dxdq0 * dq0_2[0]) +
                         (dxdq1 * dq0_2[1]) +
                         (dxdq2 * dq0_2[2]) +
@@ -506,7 +498,7 @@ void colvar::euler_theta::calc_gradients()
   rot_deriv_impl->prepare_derivative(rotation_derivative_dldq::use_dq);
   cvm::vector1d<cvm::rvector> dq0_2;
   for (size_t ia = 0; ia < atoms->size(); ia++) {
-    rot_deriv_impl->calc_derivative_wrt_group2(ia, nullptr, &dq0_2);
+    rot_deriv_impl->calc_derivative_wrt_group2<false, true, false>(ia, nullptr, &dq0_2);
     (*atoms)[ia].grad = (dxdq0 * dq0_2[0]) +
                         (dxdq1 * dq0_2[1]) +
                         (dxdq2 * dq0_2[2]) +
diff --git a/src/colvarcomp_torchann.cpp b/src/colvarcomp_torchann.cpp
new file mode 100644
index 000000000..a776c0fe6
--- /dev/null
+++ b/src/colvarcomp_torchann.cpp
@@ -0,0 +1,226 @@
+// -*- c++ -*-
+
+// This file is part of the Collective Variables module (Colvars).
+// The original version of Colvars and its updates are located at:
+// https://github.com/Colvars/colvars
+// Please update all Colvars source files before making any changes.
+// If you wish to distribute your changes, please submit them to the
+// Colvars repository at GitHub.
+
+#include "colvar.h"
+#include "colvarcomp.h"
+#include "colvarmodule.h"
+#include "colvarparse.h"
+#include "colvarvalue.h"
+
+#include "colvarcomp_torchann.h"
+
+#ifdef COLVARS_TORCH
+
+colvar::torchANN::torchANN()
+{
+  set_function_type("torchANN");
+  provide(f_cvc_periodic);
+}
+
+colvar::torchANN::~torchANN() {}
+
+
+int colvar::torchANN::init(std::string const &conf) {
+
+  int error_code = linearCombination::init(conf);
+
+  std::string model_file ;
+  get_keyval(conf, "modelFile", model_file, std::string(""));
+  try {
+    nn = torch::jit::load(model_file);
+    nn.to(torch::kCPU);
+    cvm::log("torch model loaded.") ;
+  } catch (const std::exception & e) {
+    return cvm::error("Error: couldn't load libtorch model (see below).\n" + cvm::to_str(e.what()),
+                      COLVARS_INPUT_ERROR);
+  }
+  get_keyval(conf, "m_output_index", m_output_index, 0);
+  get_keyval(conf, "doubleInputTensor", use_double_input, false);
+  //get_keyval(conf, "useGPU", use_gpu, false);
+
+  cvc_indices.resize(cv.size(),0);
+
+  size_t num_inputs = 0;
+  // compute total number of inputs of neural network
+  for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv)
+  {
+    num_inputs += cv[i_cv]->value().size() ;
+    if (i_cv < cv.size() - 1)
+      cvc_indices[i_cv+1] = num_inputs;
+  }
+  cvm::log("Input dimension of model: " + cvm::to_str(num_inputs));
+
+  // initialize the input tensor
+  auto options = torch::TensorOptions().dtype(torch::kFloat32).requires_grad(true);
+
+  /*
+  if (use_gpu) {
+    if (torch::cuda::is_available()) {
+      try {
+	nn.to(torch::kCUDA);
+      } catch(const std::exception & e) {
+	cvm::error("Failed to move model to GPU.");
+	use_gpu = false;
+      }
+    } else {
+      use_gpu = false;
+      cvm::log("GPU not available.");
+    }
+  }
+
+  if (use_gpu) {
+    options = options.device(torch::kCUDA);
+    if (use_double_input) {
+      cvm::log("Data type reset to Float for GPU computation!");
+      use_double_input = false;
+    }
+  }
+  */
+
+  if (use_double_input) {  // set type to double
+    options = options.dtype(torch::kFloat64);
+    nn.to(torch::kFloat64);
+    cvm::log("Model's dtype: kFloat64.");
+  } else {
+    cvm::log("Model's dtype: kFloat32.");
+  }
+
+  input_tensor = torch::zeros({1,(long int) num_inputs}, options);
+
+  try { // test the model
+    std::vector<torch::jit::IValue> inputs={input_tensor};
+    nn_outputs = nn.forward(inputs).toTensor()[0][m_output_index];
+    cvm::log("Evaluating model with zero tensor succeeded.");
+  } catch (const std::exception & e) {
+    error_code |= cvm::error("Error: evaluating model with zero tensor failed (see below).\n" +
+                                 cvm::to_str(e.what()),
+                             COLVARS_INPUT_ERROR);
+  }
+
+  return error_code;
+}
+
+
+void colvar::torchANN::calc_value() {
+
+  for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv)
+    cv[i_cv]->calc_value();
+
+  /*
+  if (use_gpu)
+    input_tensor = input_tensor.to(torch::kCPU);
+  */
+
+  // set input tensor with no_grad
+  {
+    torch::NoGradGuard no_grad;
+    size_t l = 0;
+    for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) {
+      const colvarvalue& current_cv_value = cv[i_cv]->value();
+      if (current_cv_value.type() == colvarvalue::type_scalar) {
+	input_tensor[0][l++] = cv[i_cv]->sup_coeff * (cvm::pow(current_cv_value.real_value, cv[i_cv]->sup_np));
+      } else {
+	for (size_t j_elem = 0; j_elem < current_cv_value.size(); ++j_elem)
+	  input_tensor[0][l++] = cv[i_cv]->sup_coeff * current_cv_value[j_elem];
+      }
+    }
+  }
+
+  /*
+  if (use_gpu)
+    input_tensor = input_tensor.to(torch::kCUDA);
+  */
+
+  std::vector<torch::jit::IValue> inputs={input_tensor};
+
+  // evaluate the value of function
+  nn_outputs = nn.forward(inputs).toTensor()[0][m_output_index];
+
+  input_grad = torch::autograd::grad({nn_outputs}, {input_tensor})[0][0];
+
+  /*
+  if (use_gpu)
+    input_grad = input_grad.to(torch::kCPU);
+  */
+
+  x = nn_outputs.item<double>() ;
+
+  this->wrap(x);
+
+}
+
+void colvar::torchANN::calc_gradients() {
+  for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) {
+    cv[i_cv]->calc_gradients();
+    if (cv[i_cv]->is_enabled(f_cvc_explicit_gradient)) {
+      const cvm::real factor_polynomial = getPolynomialFactorOfCVGradient(i_cv);
+      // get the initial index of this cvc
+      size_t l = cvc_indices[i_cv];
+      for (size_t j_elem = 0; j_elem < cv[i_cv]->value().size(); ++j_elem) {
+	// get derivative of neural network wrt its input
+	const cvm::real factor = input_grad[l+j_elem].item<double>();
+	for (size_t k_ag = 0 ; k_ag < cv[i_cv]->atom_groups.size(); ++k_ag) {
+	  for (size_t l_atom = 0; l_atom < (cv[i_cv]->atom_groups)[k_ag]->size(); ++l_atom) {
+	    (*(cv[i_cv]->atom_groups)[k_ag])[l_atom].grad = factor_polynomial * factor * (*(cv[i_cv]->atom_groups)[k_ag])[l_atom].grad;
+	  }
+	}
+      }
+    }
+  }
+}
+
+void colvar::torchANN::apply_force(colvarvalue const &force) {
+
+  for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) {
+    // If this CV uses explicit gradients, then atomic gradients is already calculated
+    // We can apply the force to atom groups directly
+    if (cv[i_cv]->is_enabled(f_cvc_explicit_gradient)) {
+      for (size_t k_ag = 0 ; k_ag < cv[i_cv]->atom_groups.size(); ++k_ag) {
+        (cv[i_cv]->atom_groups)[k_ag]->apply_colvar_force(force.real_value);
+      }
+    } else {
+      const colvarvalue& current_cv_value = cv[i_cv]->value();
+      colvarvalue cv_force(current_cv_value);
+      cv_force.reset();
+      const cvm::real factor_polynomial = getPolynomialFactorOfCVGradient(i_cv);
+      // get the initial index of this cvc
+      size_t l = cvc_indices[i_cv];
+      for (size_t j_elem = 0; j_elem < current_cv_value.size(); ++j_elem) {
+	cv_force[j_elem] = factor_polynomial * input_grad[l+j_elem].item<double>() * force.real_value;
+      }
+      cv[i_cv]->apply_force(cv_force);
+    }
+  }
+}
+
+
+#else
+
+colvar::torchANN::torchANN()
+{
+  set_function_type("torchANN");
+}
+
+colvar::torchANN::~torchANN() {}
+
+int colvar::torchANN::init(std::string const &conf) {
+
+  return cvm::error(
+          "torchANN requires the libtorch library, but it is not enabled during compilation.\n"
+          "Please refer to the Compilation Notes section of the Colvars manual for more "
+          "information.\n",
+          COLVARS_NOT_IMPLEMENTED);
+
+}
+
+void colvar::torchANN::calc_value()
+{
+}
+
+#endif
diff --git a/src/colvarcomp_torchann.h b/src/colvarcomp_torchann.h
new file mode 100644
index 000000000..216279e67
--- /dev/null
+++ b/src/colvarcomp_torchann.h
@@ -0,0 +1,64 @@
+// -*- c++ -*-
+
+// This file is part of the Collective Variables module (Colvars).
+// The original version of Colvars and its updates are located at:
+// https://github.com/Colvars/colvars
+// Please update all Colvars source files before making any changes.
+// If you wish to distribute your changes, please submit them to the
+// Colvars repository at GitHub.
+//
+#ifndef COLVARCOMP_TORCH_H
+#define COLVARCOMP_TORCH_H
+
+// Declaration of torchann 
+
+#include <memory>
+
+#include "colvar.h"
+#include "colvarcomp.h"
+#include "colvarmodule.h"
+
+#ifdef COLVARS_TORCH 
+
+#include <torch/torch.h>
+#include <torch/script.h>
+
+class colvar::torchANN
+  : public colvar::linearCombination
+{
+protected:
+    torch::jit::script::Module nn;
+    /// the index of nn output component
+    size_t m_output_index;
+    bool use_double_input;
+    //bool use_gpu;
+    // 1d tensor, concatenation of values of sub-cvcs
+    torch::Tensor input_tensor;
+    torch::Tensor nn_outputs;
+    torch::Tensor input_grad;
+    // record the initial index of of sub-cvcs in input_tensor
+    std::vector<int> cvc_indices;
+public:
+    torchANN();
+    virtual ~torchANN();
+    virtual int init(std::string const &conf);
+    virtual void calc_value();
+    virtual void calc_gradients();
+    virtual void apply_force(colvarvalue const &force);
+};
+
+#else
+
+class colvar::torchANN
+  : public colvar::cvc
+{
+public:
+    torchANN();
+    virtual ~torchANN();
+    virtual int init(std::string const &conf);
+    virtual void calc_value();
+};
+#endif // COLVARS_TORCH checking
+       
+#endif 
+
diff --git a/src/colvarmodule.cpp b/src/colvarmodule.cpp
index 25b1efe20..4a52017b7 100644
--- a/src/colvarmodule.cpp
+++ b/src/colvarmodule.cpp
@@ -24,6 +24,7 @@
 #include "colvarbias_histogram_reweight_amd.h"
 #include "colvarbias_meta.h"
 #include "colvarbias_restraint.h"
+#include "colvarbias_opes.h"
 #include "colvarscript.h"
 #include "colvaratoms.h"
 #include "colvarcomp.h"
@@ -109,16 +110,15 @@ colvarmodule::colvarmodule(colvarproxy *proxy_in)
            "  https://doi.org/10.1080/00268976.2013.813594\n"
            "as well as all other papers listed below for individual features used.\n");
 
-#if (__cplusplus >= 201103L)
-  cvm::log("This version was built with the C++11 standard or higher.\n");
-#else
-  cvm::log("This version was built without the C++11 standard: some features are disabled.\n"
-    "Please see the following link for details:\n"
-    "  https://colvars.github.io/README-c++11.html\n");
-#endif
-
   cvm::log("Summary of compile-time features available in this build:\n");
 
+  std::string cxx_lang_msg("  - C++ language version: " + cvm::to_str(__cplusplus));
+#if defined(_WIN32) && !defined(__CYGWIN__)
+  cxx_lang_msg += std::string(" (warning: may not be accurate for this build)");
+#endif
+  cxx_lang_msg += std::string("\n");
+  cvm::log(cxx_lang_msg);
+
   if (proxy->check_smp_enabled() == COLVARS_NOT_IMPLEMENTED) {
     cvm::log("  - SMP parallelism: not available\n");
   } else {
@@ -129,6 +129,17 @@ colvarmodule::colvarmodule(colvarproxy *proxy_in)
     }
   }
 
+  if (proxy->check_replicas_enabled() == COLVARS_NOT_IMPLEMENTED) {
+    cvm::log("  - Multiple replicas: not available\n");
+  } else {
+    if (proxy->check_replicas_enabled() == COLVARS_OK) {
+      cvm::log("  - Multiple replicas: enabled (replica number " +
+               to_str(proxy->replica_index() + 1) + " of " + to_str(proxy->num_replicas()) + ")\n");
+    } else {
+      cvm::log("  - Multiple replicas: available, but not (yet) enabled\n");
+    }
+  }
+
 #if defined(LEPTON)
   cvm::log("  - Lepton custom functions: available\n");
 #else
@@ -589,6 +600,9 @@ int colvarmodule::parse_biases(std::string const &conf)
   /// initialize reweightaMD instances
   parse_biases_type<colvarbias_reweightaMD>(conf, "reweightaMD");
 
+  /// initialize OPES instances
+  parse_biases_type<colvarbias_opes>(conf, "opes_metad");
+
   if (use_scripted_forces) {
     cvm::log(cvm::line_marker);
     cvm::increase_depth();
diff --git a/src/colvarmodule_refs.h b/src/colvarmodule_refs.h
index 2e9615e3b..fa702a0a7 100644
--- a/src/colvarmodule_refs.h
+++ b/src/colvarmodule_refs.h
@@ -129,6 +129,23 @@
     "  url = {https://doi.org/10.1002/jcc.26075}\n"
     "}\n";
 
+  paper_count_[std::string("Fiorin2024")] = 0;
+  paper_url_[std::string("Fiorin2024")] = "https://doi.org/10.1021/acs.jpcb.4c05604";
+  paper_bibtex_[std::string("Fiorin2024")] =
+    "\n"
+    "@article{Fiorin2024,\n"
+    "  author = {Fiorin, Giacomo and Marinelli, Fabrizio and Forrest, Lucy R. and Chen, Haochuan and Chipot, Christophe and Kohlmeyer, Axel and Santuz, Hubert and H{\\'e}nin, J{\\'e}rôme},\n"
+    "  title = {Expanded Functionality and Portability for the Colvars Library},\n"
+    "  journal = {J. Phys. Chem. {B}},\n"
+    "  volume = {0},\n"
+    "  number = {0},\n"
+    "  pages = {null},\n"
+    "  year = {2024},\n"
+    "  doi = {10.1021/acs.jpcb.4c05604},\n"
+    "  pmid = 39501453,\n"
+    "  url = { https://doi.org/10.1021/acs.jpcb.4c05604}\n"
+    "}\n";
+
   paper_count_[std::string("Fu2016")] = 0;
   paper_url_[std::string("Fu2016")] = "https://doi.org/10.1021/acs.jctc.6b00447";
   paper_bibtex_[std::string("Fu2016")] =
@@ -344,6 +361,45 @@
     "  url = {https://doi.org/10.1021/ct500320c}\n"
     "}\n";
 
+  paper_count_[std::string("Invernizzi2020")] = 0;
+  paper_url_[std::string("Invernizzi2020")] = "https://pubs.acs.org/doi/10.1021/acs.jpclett.0c00497";
+  paper_bibtex_[std::string("Invernizzi2020")] =
+    "\n"
+    "@article{Invernizzi2020,\n"
+    "	title = {Rethinking {Metadynamics}: {From} {Bias} {Potentials} to {Probability} {Distributions}},\n"
+    "	volume = {11},\n"
+    "	issn = {1948-7185, 1948-7185},\n"
+    "	shorttitle = {Rethinking {Metadynamics}},\n"
+    "	url = {https://pubs.acs.org/doi/10.1021/acs.jpclett.0c00497},\n"
+    "	doi = {10.1021/acs.jpclett.0c00497},\n"
+    "	number = {7},\n"
+    "	urldate = {2020-09-30},\n"
+    "	journal = {J. Phys. Chem. Lett.},\n"
+    "	author = {Invernizzi, Michele and Parrinello, Michele},\n"
+    "	month = apr,\n"
+    "	year = {2020},\n"
+    "	pages = {2731--2736},\n"
+    "}\n";
+
+  paper_count_[std::string("Invernizzi2022")] = 0;
+  paper_url_[std::string("Invernizzi2022")] = "https://doi.org/10.1021/acs.jctc.2c00152";
+  paper_bibtex_[std::string("Invernizzi2022")] =
+    "\n"
+    "@article{Invernizzi2022,\n"
+    "	title = {Exploration vs {Convergence} {Speed} in {Adaptive}-{Bias} {Enhanced} {Sampling}},\n"
+    "	volume = {18},\n"
+    "	issn = {1549-9618},\n"
+    "	url = {https://doi.org/10.1021/acs.jctc.2c00152},\n"
+    "	doi = {10.1021/acs.jctc.2c00152},\n"
+    "	number = {6},\n"
+    "	urldate = {2024-07-02},\n"
+    "	journal = {J. Chem. Theory Comput.},\n"
+    "	author = {Invernizzi, Michele and Parrinello, Michele},\n"
+    "	month = jun,\n"
+    "	year = {2022},\n"
+    "	pages = {3988--3996},\n"
+    "}\n";
+
   paper_count_[std::string("n/a")] = 0;
   paper_url_[std::string("n/a")] = "";
   paper_bibtex_[std::string("n/a")] = "";
@@ -489,6 +545,9 @@
   feature_count_[std::string("Multi-Map collective variables")] = 0;
   feature_paper_map_[std::string("Multi-Map collective variables")] = "Fiorin2020";
 
+  feature_count_[std::string("Updated multiple-walker ABF implementation")] = 0;
+  feature_paper_map_[std::string("Updated multiple-walker ABF implementation")] = "Fiorin2024";
+
   feature_count_[std::string("Umbrella-integration eABF estimator")] = 0;
   feature_paper_map_[std::string("Umbrella-integration eABF estimator")] = "Fu2016";
 
@@ -555,6 +614,12 @@
   feature_count_[std::string("ALB colvar bias implementation")] = 0;
   feature_paper_map_[std::string("ALB colvar bias implementation")] = "White2014";
 
+  feature_count_[std::string("OPES")] = 0;
+  feature_paper_map_[std::string("OPES")] = "Invernizzi2020";
+
+  feature_count_[std::string("OPES explore or adaptive kernels")] = 0;
+  feature_paper_map_[std::string("OPES explore or adaptive kernels")] = "Invernizzi2022";
+
   feature_count_[std::string("Colvars-GROMACS interface")] = 0;
   feature_paper_map_[std::string("Colvars-GROMACS interface")] = "n/a";
 
@@ -588,5 +653,8 @@
   feature_count_[std::string("Scripted functions (Tcl)")] = 0;
   feature_paper_map_[std::string("Scripted functions (Tcl)")] = "n/a";
 
+  feature_count_[std::string("torchANN colvar component")] = 0;
+  feature_paper_map_[std::string("torchANN colvar component")] = "n/a";
+
   feature_count_[std::string("ABMD bias")] = 0;
   feature_paper_map_[std::string("ABMD bias")] = "n/a";
diff --git a/src/colvarproxy.h b/src/colvarproxy.h
index 91db6011e..6f3fd1b28 100644
--- a/src/colvarproxy.h
+++ b/src/colvarproxy.h
@@ -13,6 +13,7 @@
 #include "colvarmodule.h"
 #include "colvartypes.h"
 #include "colvarproxy_io.h"
+#include "colvarproxy_replicas.h"
 #include "colvarproxy_system.h"
 #include "colvarproxy_tcl.h"
 #include "colvarproxy_volmaps.h"
@@ -491,38 +492,6 @@ class colvarproxy_smp {
 };
 
 
-/// \brief Methods for multiple-replica communication
-class colvarproxy_replicas {
-
-public:
-
-  /// Constructor
-  colvarproxy_replicas();
-
-  /// Destructor
-  virtual ~colvarproxy_replicas();
-
-  /// \brief Indicate if multi-replica support is available and active
-  virtual int replica_enabled();
-
-  /// \brief Index of this replica
-  virtual int replica_index();
-
-  /// \brief Total number of replicas
-  virtual int num_replicas();
-
-  /// \brief Synchronize replica with others
-  virtual void replica_comm_barrier();
-
-  /// \brief Receive data from other replica
-  virtual int replica_comm_recv(char* msg_data, int buf_len, int src_rep);
-
-  /// \brief Send data to other replica
-  virtual int replica_comm_send(char* msg_data, int msg_len, int dest_rep);
-
-};
-
-
 /// Methods for scripting language interface (Tcl or Python)
 class colvarproxy_script {
 
diff --git a/src/colvarproxy_io.cpp b/src/colvarproxy_io.cpp
index 4cfdfeec2..0327ed36f 100644
--- a/src/colvarproxy_io.cpp
+++ b/src/colvarproxy_io.cpp
@@ -7,10 +7,28 @@
 // If you wish to distribute your changes, please submit them to the
 // Colvars repository at GitHub.
 
+
+#if defined(_WIN32) && !defined(__CYGWIN__)
+
 // Using access() to check if a file exists (until we can assume C++14/17)
-#if !defined(_WIN32) || defined(__CYGWIN__)
+#include <direct.h>
+
+#if defined(__has_include)
+# if __has_include(<filesystem>)
+#  include <filesystem> // MSVC only defines __cpp_lib_filesystem after include
+# endif
+#endif
+
+#else
+
 #include <unistd.h>
+
+#ifdef __cpp_lib_filesystem
+#include <filesystem>
+#endif
+
 #endif
+
 #if defined(_WIN32)
 #include <io.h>
 #endif
@@ -64,6 +82,53 @@ int colvarproxy_io::set_frame(long int)
 }
 
 
+std::string colvarproxy_io::get_current_work_dir() const
+{
+#ifdef __cpp_lib_filesystem
+
+  return std::filesystem::current_path().string();
+
+#else
+
+  // Legacy code
+  size_t constexpr buf_size = 3001;
+  char buf[buf_size];
+
+#if defined(_WIN32) && !defined(__CYGWIN__)
+  char *getcwd_result = ::_getcwd(buf, buf_size);
+#else
+  char *getcwd_result = ::getcwd(buf, buf_size);
+#endif
+
+  if (getcwd_result == nullptr) {
+    cvm::error("Error: cannot read the current working directory.\n", COLVARS_INPUT_ERROR);
+    return std::string("");
+  }
+
+  return std::string(getcwd_result);
+#endif
+}
+
+
+std::string colvarproxy_io::join_paths(std::string const &path1, std::string const &path2) const
+{
+#ifdef __cpp_lib_filesystem
+
+  return (std::filesystem::path(path1) / std::filesystem::path(path2)).string();
+
+#else
+
+  // Legacy code
+#if defined(_WIN32) && !defined(__CYGWIN__)
+  return (path1 + "\\" + path2);
+#else
+  return (path1 + "/" + path2);
+#endif
+
+#endif
+}
+
+
 int colvarproxy_io::backup_file(char const *filename)
 {
   // Simplified version of NAMD_file_exists()
diff --git a/src/colvarproxy_io.h b/src/colvarproxy_io.h
index 726f915c9..eaf750366 100644
--- a/src/colvarproxy_io.h
+++ b/src/colvarproxy_io.h
@@ -38,6 +38,12 @@ class colvarproxy_io {
   // Returns error code
   virtual int set_frame(long int);
 
+  /// Get the current working directory of this process
+  std::string get_current_work_dir() const;
+
+  /// Join two paths using the operating system's path separation
+  std::string join_paths(std::string const &path1, std::string const &path2) const;
+
   /// \brief Rename the given file, before overwriting it
   virtual int backup_file(char const *filename);
 
diff --git a/src/colvarproxy_replicas.cpp b/src/colvarproxy_replicas.cpp
index 1f336d3e4..ec7ffdd8d 100644
--- a/src/colvarproxy_replicas.cpp
+++ b/src/colvarproxy_replicas.cpp
@@ -7,50 +7,103 @@
 // If you wish to distribute your changes, please submit them to the
 // Colvars repository at GitHub.
 
+
 #include "colvarmodule.h"
-#include "colvarproxy.h"
+#include "colvarproxy_replicas.h"
 
 
-colvarproxy_replicas::colvarproxy_replicas() {}
+colvarproxy_replicas::colvarproxy_replicas()
+{
+#ifdef COLVARS_MPI
+  replicas_mpi_comm = MPI_COMM_NULL;
+#endif
+}
 
 
 colvarproxy_replicas::~colvarproxy_replicas() {}
 
 
-int colvarproxy_replicas::replica_enabled()
+void colvarproxy_replicas::set_replicas_mpi_communicator(replicas_mpi_comm_t comm)
 {
+  replicas_mpi_comm = comm;
+#ifdef COLVARS_MPI
+  if (comm != MPI_COMM_NULL) {
+    MPI_Comm_rank(comm, &replicas_mpi_rank);
+    MPI_Comm_size(comm, &replicas_mpi_num);
+    cvm::log("Enabling multiple replicas: this is replica number " +
+             cvm::to_str(replica_index() + 1) + " of " + cvm::to_str(num_replicas()) + ".\n");
+  }
+#endif
+}
+
+
+int colvarproxy_replicas::check_replicas_enabled()
+{
+#ifdef COLVARS_MPI
+  if (replicas_mpi_comm != MPI_COMM_NULL) {
+    return num_replicas() > 1 ? COLVARS_OK : COLVARS_ERROR;
+  }
+  return COLVARS_ERROR;
+#else
   return COLVARS_NOT_IMPLEMENTED;
+#endif
 }
 
 
 int colvarproxy_replicas::replica_index()
 {
-  return 0;
+  return replicas_mpi_rank;
 }
 
 
 int colvarproxy_replicas::num_replicas()
 {
-  return 1;
+  return replicas_mpi_num;
 }
 
 
-void colvarproxy_replicas::replica_comm_barrier() {}
+void colvarproxy_replicas::replica_comm_barrier()
+{
+#ifdef COLVARS_MPI
+  MPI_Barrier(replicas_mpi_comm);
+#endif
+}
 
 
-int colvarproxy_replicas::replica_comm_recv(char* /* msg_data */,
-                                            int /* buf_len */,
-                                            int /* src_rep */)
+int colvarproxy_replicas::replica_comm_recv(char *buffer, int buffer_length, int source_rank)
 {
+#ifdef COLVARS_MPI
+  MPI_Status status;
+  int retval = MPI_Recv(buffer, buffer_length, MPI_CHAR, source_rank, 0, replicas_mpi_comm, &status);
+  if (retval == MPI_SUCCESS) {
+    MPI_Get_count(&status, MPI_CHAR, &retval);
+  } else {
+    retval = 0;
+  }
+  return retval;
+#else
+  (void)buffer;
+  (void)buffer_length;
+  (void)source_rank;
   return COLVARS_NOT_IMPLEMENTED;
+#endif
 }
 
 
-int colvarproxy_replicas::replica_comm_send(char* /* msg_data */,
-                                            int /* msg_len */,
-                                            int /* dest_rep */)
+int colvarproxy_replicas::replica_comm_send(char *buffer, int buffer_length, int destination_rank)
 {
+#ifdef COLVARS_MPI
+  int retval = MPI_Send(buffer, buffer_length, MPI_CHAR, destination_rank, 0, replicas_mpi_comm);
+  if (retval == MPI_SUCCESS) {
+    retval = buffer_length;
+  } else {
+    retval = 0;
+  }
+  return retval;
+#else
+  (void)buffer;
+  (void)buffer_length;
+  (void)destination_rank;
   return COLVARS_NOT_IMPLEMENTED;
+#endif
 }
-
-
diff --git a/src/colvarproxy_replicas.h b/src/colvarproxy_replicas.h
new file mode 100644
index 000000000..b58c80bf5
--- /dev/null
+++ b/src/colvarproxy_replicas.h
@@ -0,0 +1,66 @@
+// -*- c++ -*-
+
+// This file is part of the Collective Variables module (Colvars).
+// The original version of Colvars and its updates are located at:
+// https://github.com/Colvars/colvars
+// Please update all Colvars source files before making any changes.
+// If you wish to distribute your changes, please submit them to the
+// Colvars repository at GitHub.
+
+#ifndef COLVARPROXY_REPLICAS_H
+#define COLVARPROXY_REPLICAS_H
+
+
+#ifdef COLVARS_MPI
+#include <mpi.h>
+typedef MPI_Comm replicas_mpi_comm_t;
+#else
+typedef void * replicas_mpi_comm_t;
+#endif
+
+
+/// \brief Methods for multiple-replica communication
+class colvarproxy_replicas {
+
+public:
+
+  /// Constructor
+  colvarproxy_replicas();
+
+  /// Destructor
+  virtual ~colvarproxy_replicas();
+
+  /// Set the multiple replicas communicator
+  virtual void set_replicas_mpi_communicator(replicas_mpi_comm_t comm);
+
+  /// Indicate if multi-replica support is available and active
+  virtual int check_replicas_enabled();
+
+  /// Index of this replica
+  virtual int replica_index();
+
+  /// Total number of replicas
+  virtual int num_replicas();
+
+  /// Synchronize replica with others
+  virtual void replica_comm_barrier();
+
+  /// Receive data from other replica
+  virtual int replica_comm_recv(char* msg_data, int buf_len, int src_rep);
+
+  /// Send data to other replica
+  virtual int replica_comm_send(char* msg_data, int msg_len, int dest_rep);
+
+protected:
+
+  /// MPI communicator containint 1 root proc from each world
+  replicas_mpi_comm_t replicas_mpi_comm;
+
+  /// Index (rank) of this replica in the MPI implementation
+  int replicas_mpi_rank = 0;
+
+  /// Number of replicas in the MPI implementation
+  int replicas_mpi_num = 1;
+};
+
+#endif
diff --git a/src/colvars_memstream.h b/src/colvars_memstream.h
index 0d80d2794..c9564a3c4 100644
--- a/src/colvars_memstream.h
+++ b/src/colvars_memstream.h
@@ -108,6 +108,9 @@ class cvm::memory_stream {
   /// Ignore formatting operators
   inline void setf(decltype(std::ios::fmtflags(0)), decltype(std::ios::floatfield)) {}
 
+  /// Ignore formatting operators
+  inline void setf(decltype(std::ios::fmtflags(0))) {}
+
   /// Ignore formatting operators
   inline void flags(decltype(std::ios::fmtflags(0))) {}
 
diff --git a/src/colvars_version.h b/src/colvars_version.h
index 02d8cd4f9..44ef4f090 100644
--- a/src/colvars_version.h
+++ b/src/colvars_version.h
@@ -1,3 +1,3 @@
 #ifndef COLVARS_VERSION
-#define COLVARS_VERSION "2024-09-17"
+#define COLVARS_VERSION "2024-11-13"
 #endif
diff --git a/src/colvarscript_commands.h b/src/colvarscript_commands.h
index bdad74e43..f873f7793 100644
--- a/src/colvarscript_commands.h
+++ b/src/colvarscript_commands.h
@@ -541,6 +541,15 @@ CVSCRIPT(cv_printframe,
          return COLVARS_OK;
          )
 
+CVSCRIPT(cv_patchversion,
+         "Get the Colvars patch version number (used for bugfixes only)\n"
+         "version : string - Colvars version",
+         0, 0,
+         "",
+         script->set_result_int(cvm::main()->patch_version_number());
+         return COLVARS_OK;
+         )
+
 CVSCRIPT(cv_printframelabels,
          "Return the labels that would be written to colvars.traj\n"
          "Labels : string - The labels",
@@ -656,7 +665,7 @@ CVSCRIPT(cv_update,
          )
 
 CVSCRIPT(cv_version,
-         "Get the Colvars Module version string\n"
+         "Get the Colvars version string\n"
          "version : string - Colvars version",
          0, 0,
          "",
diff --git a/src/colvartypes.cpp b/src/colvartypes.cpp
index f51791d01..6e568e58d 100644
--- a/src/colvartypes.cpp
+++ b/src/colvartypes.cpp
@@ -137,71 +137,6 @@ std::istream & operator >> (std::istream &is, colvarmodule::quaternion &q)
 }
 
 
-cvm::quaternion
-cvm::quaternion::position_derivative_inner(cvm::rvector const &pos,
-                                            cvm::rvector const &vec) const
-{
-  cvm::quaternion result(0.0, 0.0, 0.0, 0.0);
-
-
-  result.q0 =   2.0 * pos.x * q0 * vec.x
-               +2.0 * pos.y * q0 * vec.y
-               +2.0 * pos.z * q0 * vec.z
-
-               -2.0 * pos.y * q3 * vec.x
-               +2.0 * pos.z * q2 * vec.x
-
-               +2.0 * pos.x * q3 * vec.y
-               -2.0 * pos.z * q1 * vec.y
-
-               -2.0 * pos.x * q2 * vec.z
-               +2.0 * pos.y * q1 * vec.z;
-
-
-  result.q1 =  +2.0 * pos.x * q1 * vec.x
-               -2.0 * pos.y * q1 * vec.y
-               -2.0 * pos.z * q1 * vec.z
-
-               +2.0 * pos.y * q2 * vec.x
-               +2.0 * pos.z * q3 * vec.x
-
-               +2.0 * pos.x * q2 * vec.y
-               -2.0 * pos.z * q0 * vec.y
-
-               +2.0 * pos.x * q3 * vec.z
-               +2.0 * pos.y * q0 * vec.z;
-
-
-  result.q2 =  -2.0 * pos.x * q2 * vec.x
-               +2.0 * pos.y * q2 * vec.y
-               -2.0 * pos.z * q2 * vec.z
-
-               +2.0 * pos.y * q1 * vec.x
-               +2.0 * pos.z * q0 * vec.x
-
-               +2.0 * pos.x * q1 * vec.y
-               +2.0 * pos.z * q3 * vec.y
-
-               -2.0 * pos.x * q0 * vec.z
-               +2.0 * pos.y * q3 * vec.z;
-
-
-  result.q3 =  -2.0 * pos.x * q3 * vec.x
-               -2.0 * pos.y * q3 * vec.y
-               +2.0 * pos.z * q3 * vec.z
-
-               -2.0 * pos.y * q0 * vec.x
-               +2.0 * pos.z * q1 * vec.x
-
-               +2.0 * pos.x * q0 * vec.y
-               +2.0 * pos.z * q2 * vec.y
-
-               +2.0 * pos.x * q1 * vec.z
-               +2.0 * pos.y * q2 * vec.z;
-
-  return result;
-}
-
 #ifdef COLVARS_LAMMPS
 namespace {
   inline void *new_Jacobi_solver(int size) {
diff --git a/src/colvartypes.h b/src/colvartypes.h
index 455e628f1..07a7065e5 100644
--- a/src/colvartypes.h
+++ b/src/colvartypes.h
@@ -1221,8 +1221,57 @@ class colvarmodule::quaternion {
 
   /// \brief Multiply the given vector by the derivative of the given
   /// (rotated) position with respect to the quaternion
-  cvm::quaternion position_derivative_inner(cvm::rvector const &pos,
-                                            cvm::rvector const &vec) const;
+  /// \param pos The position \f$\mathbf{x}\f$.
+  /// \param vec The vector \f$\mathbf{v}\f$.
+  /// \return A quaternion (see the detailed documentation below).
+  ///
+  /// This function is mainly used for projecting the gradients or forces on
+  /// the rotated atoms to the forces on quaternion. Assume this rotation can
+  /// be represented as \f$R(\mathbf{q})\f$,
+  /// where \f$\mathbf{q} := (q_0, q_1, q_2, q_3)\f$
+  /// is the current quaternion, the function returns the following new
+  /// quaternion:
+  /// \f[
+  /// \left(\mathbf{v}^\mathrm{T}\frac{\partial R(\mathbf{q})}{\partial q_0}\mathbf{x},
+  ///       \mathbf{v}^\mathrm{T}\frac{\partial R(\mathbf{q})}{\partial q_1}\mathbf{x},
+  ///       \mathbf{v}^\mathrm{T}\frac{\partial R(\mathbf{q})}{\partial q_2}\mathbf{x},
+  ///       \mathbf{v}^\mathrm{T}\frac{\partial R(\mathbf{q})}{\partial q_3}\mathbf{x}\right)
+  /// \f]
+  /// where \f$\mathbf{v}\f$ is usually the gradient of \f$\xi\f$ with respect to
+  /// the rotated frame \f$\tilde{\mathbf{X}}\f$,
+  /// \f$\partial \xi / \partial \tilde{\mathbf{X}}\f$, or the force acting on it
+  /// (\f$\mathbf{F}_{\tilde{\mathbf{X}}}\f$).
+  /// By using the following loop in pseudo C++ code,
+  /// either \f$\partial \xi / \partial \tilde{\mathbf{X}}\f$
+  /// or \f$\mathbf{F}_{\tilde{\mathbf{X}}}\f$, can be projected to
+  /// \f$\partial \xi / \partial \mathbf{q}\f$ or \f$\mathbf{F}_q\f$ into `sum_dxdq`:
+  /// @code
+  /// cvm::real sum_dxdq[4] = {0, 0, 0, 0};
+  /// for (size_t i = 0; i < main_group_size(); ++i) {
+  ///   const cvm::rvector v = grad_or_force_on_rotated_main_group(i);
+  ///   const cvm::rvector x = unrotated_main_group_positions(i);
+  ///   cvm::quaternion const dxdq = position_derivative_inner(x, v);
+  ///   sum_dxdq[0] += dxdq[0];
+  ///   sum_dxdq[1] += dxdq[1];
+  ///   sum_dxdq[2] += dxdq[2];
+  ///   sum_dxdq[3] += dxdq[3];
+  /// }
+  /// @endcode
+  inline cvm::quaternion position_derivative_inner(cvm::rvector const &pos,
+                                            cvm::rvector const &vec) const {
+    return cvm::quaternion(2.0 * (vec.x * ( q0 * pos.x - q3 * pos.y + q2 * pos.z) +
+                                  vec.y * ( q3 * pos.x + q0 * pos.y - q1 * pos.z) +
+                                  vec.z * (-q2 * pos.x + q1 * pos.y + q0 * pos.z)),
+                           2.0 * (vec.x * ( q1 * pos.x + q2 * pos.y + q3 * pos.z) +
+                                  vec.y * ( q2 * pos.x - q1 * pos.y - q0 * pos.z) +
+                                  vec.z * ( q3 * pos.x + q0 * pos.y - q1 * pos.z)),
+                           2.0 * (vec.x * (-q2 * pos.x + q1 * pos.y + q0 * pos.z) +
+                                  vec.y * ( q1 * pos.x + q2 * pos.y + q3 * pos.z) +
+                                  vec.z * (-q0 * pos.x + q3 * pos.y - q2 * pos.z)),
+                           2.0 * (vec.x * (-q3 * pos.x - q0 * pos.y + q1 * pos.z) +
+                                  vec.y * ( q0 * pos.x - q3 * pos.y + q2 * pos.z) +
+                                  vec.z * ( q1 * pos.x + q2 * pos.y + q3 * pos.z)));
+  }
 
 
   /// \brief Return the cosine between the orientation frame
diff --git a/src/colvarvalue.cpp b/src/colvarvalue.cpp
index 3b8077d2e..d03708b07 100644
--- a/src/colvarvalue.cpp
+++ b/src/colvarvalue.cpp
@@ -153,29 +153,6 @@ std::string const colvarvalue::type_keyword(Type t)
 }
 
 
-size_t colvarvalue::num_df(Type t)
-{
-  switch (t) {
-  case colvarvalue::type_notset:
-  default:
-    return 0; break;
-  case colvarvalue::type_scalar:
-    return 1; break;
-  case colvarvalue::type_3vector:
-    return 3; break;
-  case colvarvalue::type_unit3vector:
-  case colvarvalue::type_unit3vectorderiv:
-    return 2; break;
-  case colvarvalue::type_quaternion:
-  case colvarvalue::type_quaternionderiv:
-    return 3; break;
-  case colvarvalue::type_vector:
-    // the size of a vector is unknown without its object
-    return 0; break;
-  }
-}
-
-
 size_t colvarvalue::num_dimensions(Type t)
 {
   switch (t) {
@@ -591,34 +568,132 @@ cvm::real operator * (colvarvalue const &x1,
 }
 
 
+cvm::real colvarvalue::norm2() const
+{
+  switch (value_type) {
+  case colvarvalue::type_scalar:
+    return (this->real_value)*(this->real_value);
+  case colvarvalue::type_3vector:
+  case colvarvalue::type_unit3vector:
+  case colvarvalue::type_unit3vectorderiv:
+    return (this->rvector_value).norm2();
+  case colvarvalue::type_quaternion:
+  case colvarvalue::type_quaternionderiv:
+    return (this->quaternion_value).norm2();
+  case colvarvalue::type_vector:
+    if (elem_types.size() > 0) {
+      // if we have information about non-scalar types, use it
+      cvm::real result = 0.0;
+      size_t i;
+      for (i = 0; i < elem_types.size(); i++) {
+        result += (this->get_elem(i)).norm2();
+      }
+      return result;
+    } else {
+      return vector1d_value.norm2();
+    }
+    break;
+  case colvarvalue::type_notset:
+  default:
+    return 0.0;
+  }
+}
+
+
+cvm::real colvarvalue::sum() const
+{
+  switch (value_type) {
+  case colvarvalue::type_scalar:
+    return (this->real_value);
+  case colvarvalue::type_3vector:
+  case colvarvalue::type_unit3vector:
+  case colvarvalue::type_unit3vectorderiv:
+    return (this->rvector_value).x + (this->rvector_value).y +
+      (this->rvector_value).z;
+  case colvarvalue::type_quaternion:
+  case colvarvalue::type_quaternionderiv:
+    return (this->quaternion_value).q0 + (this->quaternion_value).q1 +
+      (this->quaternion_value).q2 + (this->quaternion_value).q3;
+  case colvarvalue::type_vector:
+    return (this->vector1d_value).sum();
+  case colvarvalue::type_notset:
+  default:
+    return 0.0;
+  }
+}
+
+
+cvm::real colvarvalue::dist2(colvarvalue const &x2) const
+{
+  colvarvalue::check_types(*this, x2);
+
+  switch (this->type()) {
+  case colvarvalue::type_scalar:
+    return (this->real_value - x2.real_value) * (this->real_value - x2.real_value);
+  case colvarvalue::type_3vector:
+    return (this->rvector_value - x2.rvector_value).norm2();
+  case colvarvalue::type_unit3vector: {
+    cvm::rvector const &v1 = this->rvector_value;
+    cvm::rvector const &v2 = x2.rvector_value;
+    cvm::real const theta = cvm::acos(v1 * v2);
+    return theta * theta;
+  }
+  case colvarvalue::type_quaternion:
+    // angle between (*this) and x2 is the distance, the quaternion
+    // object has it implemented internally
+    return this->quaternion_value.dist2(x2.quaternion_value);
+  case colvarvalue::type_vector:
+    return (this->vector1d_value - x2.vector1d_value).norm2();
+  case colvarvalue::type_unit3vectorderiv:
+  case colvarvalue::type_quaternionderiv:
+    cvm::error("Error: computing a squared-distance between two variables of type \"" +
+                   type_desc(this->type()) + "\", for which it is not defined.\n",
+               COLVARS_BUG_ERROR);
+  case colvarvalue::type_notset:
+  default:
+    this->undef_op();
+    return 0.0;
+  };
+
+  return 0.0;
+}
+
+
 colvarvalue colvarvalue::dist2_grad(colvarvalue const &x2) const
 {
   colvarvalue::check_types(*this, x2);
 
+  // Compute derivative with respect to (*this)
+
   switch (this->value_type) {
   case colvarvalue::type_scalar:
     return 2.0 * (this->real_value - x2.real_value);
   case colvarvalue::type_3vector:
     return 2.0 * (this->rvector_value - x2.rvector_value);
-  case colvarvalue::type_unit3vector:
-  case colvarvalue::type_unit3vectorderiv:
-    {
-      cvm::rvector const &v1 = this->rvector_value;
-      cvm::rvector const &v2 = x2.rvector_value;
-      cvm::real const cos_t = v1 * v2;
-      return colvarvalue(2.0 * (cos_t * v1 - v2), colvarvalue::type_unit3vectorderiv);
-    }
+  case colvarvalue::type_unit3vector: {
+    cvm::rvector const &v1 = this->rvector_value;
+    cvm::rvector const &v2 = x2.rvector_value;
+    cvm::real const cos_t = v1 * v2;
+    return colvarvalue(2.0 * std::acos(cos_t) * -1.0 / cvm::sqrt(1.0 - cos_t * cos_t) * v2,
+                       colvarvalue::type_unit3vectorderiv);
+  }
   case colvarvalue::type_quaternion:
-  case colvarvalue::type_quaternionderiv:
     return this->quaternion_value.dist2_grad(x2.quaternion_value);
   case colvarvalue::type_vector:
     return colvarvalue(2.0 * (this->vector1d_value - x2.vector1d_value), colvarvalue::type_vector);
     break;
+  case colvarvalue::type_unit3vectorderiv:
+  case colvarvalue::type_quaternionderiv:
+    cvm::error("Error: computing a squared-distance gradient between two variables of type \"" +
+                   type_desc(this->type()) + "\", for which it is not defined.\n",
+               COLVARS_BUG_ERROR);
   case colvarvalue::type_notset:
   default:
     this->undef_op();
     return colvarvalue(colvarvalue::type_notset);
   };
+
+  return colvarvalue(colvarvalue::type_notset);
 }
 
 
diff --git a/src/colvarvalue.h b/src/colvarvalue.h
index e8a6a849d..61f1bf718 100644
--- a/src/colvarvalue.h
+++ b/src/colvarvalue.h
@@ -109,9 +109,6 @@ class colvarvalue {
   /// User keywords for specifying value types in the configuration
   static std::string const type_keyword(Type t);
 
-  /// Number of degrees of freedom for each supported type
-  static size_t num_df(Type t);
-
   /// Number of dimensions for each supported type (used to allocate vector1d_value)
   static size_t num_dimensions(Type t);
 
@@ -671,87 +668,4 @@ inline cvm::vector1d<cvm::real> const colvarvalue::as_vector() const
 }
 
 
-inline cvm::real colvarvalue::norm2() const
-{
-  switch (value_type) {
-  case colvarvalue::type_scalar:
-    return (this->real_value)*(this->real_value);
-  case colvarvalue::type_3vector:
-  case colvarvalue::type_unit3vector:
-  case colvarvalue::type_unit3vectorderiv:
-    return (this->rvector_value).norm2();
-  case colvarvalue::type_quaternion:
-  case colvarvalue::type_quaternionderiv:
-    return (this->quaternion_value).norm2();
-  case colvarvalue::type_vector:
-    if (elem_types.size() > 0) {
-      // if we have information about non-scalar types, use it
-      cvm::real result = 0.0;
-      size_t i;
-      for (i = 0; i < elem_types.size(); i++) {
-        result += (this->get_elem(i)).norm2();
-      }
-      return result;
-    } else {
-      return vector1d_value.norm2();
-    }
-    break;
-  case colvarvalue::type_notset:
-  default:
-    return 0.0;
-  }
-}
-
-
-inline cvm::real colvarvalue::sum() const
-{
-  switch (value_type) {
-  case colvarvalue::type_scalar:
-    return (this->real_value);
-  case colvarvalue::type_3vector:
-  case colvarvalue::type_unit3vector:
-  case colvarvalue::type_unit3vectorderiv:
-    return (this->rvector_value).x + (this->rvector_value).y +
-      (this->rvector_value).z;
-  case colvarvalue::type_quaternion:
-  case colvarvalue::type_quaternionderiv:
-    return (this->quaternion_value).q0 + (this->quaternion_value).q1 +
-      (this->quaternion_value).q2 + (this->quaternion_value).q3;
-  case colvarvalue::type_vector:
-    return (this->vector1d_value).sum();
-  case colvarvalue::type_notset:
-  default:
-    return 0.0;
-  }
-}
-
-
-inline cvm::real colvarvalue::dist2(colvarvalue const &x2) const
-{
-  colvarvalue::check_types(*this, x2);
-
-  switch (this->type()) {
-  case colvarvalue::type_scalar:
-    return (this->real_value - x2.real_value)*(this->real_value - x2.real_value);
-  case colvarvalue::type_3vector:
-    return (this->rvector_value - x2.rvector_value).norm2();
-  case colvarvalue::type_unit3vector:
-  case colvarvalue::type_unit3vectorderiv:
-    // angle between (*this) and x2 is the distance
-    return cvm::acos(this->rvector_value * x2.rvector_value) * cvm::acos(this->rvector_value * x2.rvector_value);
-  case colvarvalue::type_quaternion:
-  case colvarvalue::type_quaternionderiv:
-    // angle between (*this) and x2 is the distance, the quaternion
-    // object has it implemented internally
-    return this->quaternion_value.dist2(x2.quaternion_value);
-  case colvarvalue::type_vector:
-    return (this->vector1d_value - x2.vector1d_value).norm2();
-  case colvarvalue::type_notset:
-  default:
-    this->undef_op();
-    return 0.0;
-  };
-}
-
-
 #endif
diff --git a/tests/Makefile b/tests/Makefile
index ef32bc371..0439197af 100644
--- a/tests/Makefile
+++ b/tests/Makefile
@@ -1,7 +1,10 @@
-.PHONY: all gromacs lammps namd
+.PHONY: all functional gromacs lammps namd
 
 
-all: gromacs lammps namd
+all: functional gromacs lammps namd
+
+functional:
+	./build_tests.sh input_files/
 
 gromacs:
 	./build_tests.sh ../gromacs/tests/library/
diff --git a/tests/build_tests.sh b/tests/build_tests.sh
index 2a24c5355..833afb149 100755
--- a/tests/build_tests.sh
+++ b/tests/build_tests.sh
@@ -24,7 +24,14 @@ create_test_dir() {
         return
     fi
 
-    dirname="${workdir}/"`printf %03d ${n_test}`_$1
+    if [ ${workdir##*/} == "input_files" ] ; then
+        # Newer version, run by CMake
+        dirname="${workdir}/"$1
+    else
+        # Older version, run by homegrown script that needs a numbered prefix
+        dirname="${workdir}/"`printf %03d ${n_test}`_$1
+    fi
+
     mkdir -p ${dirname}/AutoDiff && \
         echo "Created new directory $dirname"
 }
@@ -209,6 +216,7 @@ for colvar in \
     "tilt" \
     "spinangle" \
     "selfcoordnum" "selfcoordnum-pairlist" \
+    "torchann-dihedral" \
     "orientationangle" "orientationproj" \
    ; do
     for bias in \
@@ -288,6 +296,8 @@ bias="harmonic-fixed-euler"
 create_test_dir ${colvar}_${bias}
 write_colvars_config ${colvar} ${bias}
 
+create_test_dir protein_cvs
+write_colvars_config protein_cvs
 
 # TODO uncomment this and the add two-dimensional regtests
 # # Generate two-variables versions of bias configurations
diff --git a/tests/input_files/customfunction_harmonic-fixed/test.in b/tests/input_files/customfunction_harmonic-fixed/test.in
index 5145ae218..74a774e44 100644
--- a/tests/input_files/customfunction_harmonic-fixed/test.in
+++ b/tests/input_files/customfunction_harmonic-fixed/test.in
@@ -2,3 +2,30 @@ colvarsTrajFrequency 1
 colvarsRestartFrequency 10
 indexFile index.ndx
 
+colvar {
+
+    name one
+
+    # This is a 2-vector function of a 4-vector
+    customFunction x
+    customFunction cos(x) + r1 + r3
+
+    distance {
+        name x
+        group1 { indexGroup group1 }
+        group2 { indexGroup group2 }
+    }
+
+    distanceVec {
+        name r
+        group1 { indexGroup group3 }
+        group2 { indexGroup group4 }
+    }
+}
+
+
+harmonic {
+    colvars one
+    centers (20, -5)
+    forceConstant 1.0
+}
diff --git a/tests/input_files/distance-dihedral_histogram2d-periodic-customgrid/test.in b/tests/input_files/distance-dihedral_histogram2d-periodic-customgrid/test.in
new file mode 100644
index 000000000..5ae19f915
--- /dev/null
+++ b/tests/input_files/distance-dihedral_histogram2d-periodic-customgrid/test.in
@@ -0,0 +1,46 @@
+colvarsTrajFrequency 1
+colvarsRestartFrequency 10
+indexFile index.ndx
+
+
+colvar {
+    name r
+    upperBoundary 20.0
+    distance {
+        group1 {
+            indexGroup group1
+        }
+        group2 {
+            indexGroup group2
+        }
+    }
+}
+
+
+colvar {
+    name phi
+    dihedral {
+        group1 {
+            indexGroup group1
+        }
+        group2 {
+            indexGroup group2
+        }
+        group3 {
+            indexGroup group3
+        }
+        group4 {
+            indexGroup group4
+        }
+    }
+}
+
+
+histogram {
+    colvars r phi
+    histogramGrid {
+        widths  0.2 6.0
+        lowerBoundaries   0.0   0.0
+        upperBoundaries  10.0 360.0
+    }
+}
diff --git a/tests/input_files/distance-dihedral_histogram2d-periodic/test.in b/tests/input_files/distance-dihedral_histogram2d-periodic/test.in
new file mode 100644
index 000000000..02f14566c
--- /dev/null
+++ b/tests/input_files/distance-dihedral_histogram2d-periodic/test.in
@@ -0,0 +1,41 @@
+colvarsTrajFrequency 1
+colvarsRestartFrequency 10
+indexFile index.ndx
+
+
+colvar {
+    name r
+    upperBoundary 20.0
+    distance {
+        group1 {
+            indexGroup group1
+        }
+        group2 {
+            indexGroup group2
+        }
+    }
+}
+
+
+colvar {
+    name phi
+    dihedral {
+        group1 {
+            indexGroup group1
+        }
+        group2 {
+            indexGroup group2
+        }
+        group3 {
+            indexGroup group3
+        }
+        group4 {
+            indexGroup group4
+        }
+    }
+}
+
+
+histogram {
+    colvars r phi
+}
diff --git a/tests/input_files/distance_harmonicwalls-upper-k-moving-decoupling/test.in b/tests/input_files/distance_harmonicwalls-upper-k-moving-decoupling/test.in
new file mode 100644
index 000000000..8a5726baa
--- /dev/null
+++ b/tests/input_files/distance_harmonicwalls-upper-k-moving-decoupling/test.in
@@ -0,0 +1,34 @@
+colvarsTrajFrequency 1
+colvarsRestartFrequency 10
+indexFile index.ndx
+
+colvar {
+
+    name one
+
+    outputAppliedForce on
+
+    width 0.5
+
+    distance {
+        group1 {
+            indexGroup group1
+        }
+        group2 {
+            indexGroup group2
+        }
+    }
+} 
+
+harmonicWalls {
+    colvars        one
+
+    upperWalls     0.2
+    upperWallConstant  0.001
+
+    decoupling yes
+    lambdaExponent  4
+    targetNumStages 2
+    targetNumSteps  10
+    outputEnergy   yes
+}
diff --git a/tests/input_files/eigenvector-difference_harmonic-fixed/test.in b/tests/input_files/eigenvector-difference_harmonic-fixed/test.in
new file mode 100644
index 000000000..713c491cf
--- /dev/null
+++ b/tests/input_files/eigenvector-difference_harmonic-fixed/test.in
@@ -0,0 +1,27 @@
+colvarsTrajFrequency 1
+colvarsRestartFrequency 10
+indexFile index.ndx
+
+colvar {
+
+    name one
+
+    outputAppliedForce on
+
+    width 0.5
+
+    eigenvector {
+        atoms {
+            indexGroup RMSD_atoms
+        }
+        refPositionsFile rmsd_atoms_refpos.xyz
+        vectorFile rmsd_atoms_refpos2.xyz
+        differenceVector yes
+    }
+}
+
+harmonic {
+    colvars        one
+    centers        0.1
+    forceConstant  0.001
+}
diff --git a/tests/input_files/eigenvector-normalized_harmonic-fixed/test.in b/tests/input_files/eigenvector-normalized_harmonic-fixed/test.in
new file mode 100644
index 000000000..db7b9adea
--- /dev/null
+++ b/tests/input_files/eigenvector-normalized_harmonic-fixed/test.in
@@ -0,0 +1,27 @@
+colvarsTrajFrequency 1
+colvarsRestartFrequency 10
+indexFile index.ndx
+
+colvar {
+
+    name one
+
+    outputAppliedForce on
+
+    width 0.5
+
+    eigenvector {
+        atoms {
+            indexGroup RMSD_atoms
+        }
+        refPositionsFile rmsd_atoms_refpos.xyz
+        vectorFile rmsd_atoms_random.xyz
+        normalizeVector yes
+    }
+}
+
+harmonic {
+    colvars        one
+    centers        0.1
+    forceConstant  0.001
+}
diff --git a/tests/input_files/eigenvectors-localmin b/tests/input_files/eigenvectors-localmin
new file mode 100644
index 000000000..a52cfad37
--- /dev/null
+++ b/tests/input_files/eigenvectors-localmin
@@ -0,0 +1,36 @@
+    0.1963747889   -0.2435375601    0.0873260051   -0.1756783277   -0.0781814829    0.1529948860   -0.0046450179    0.0444533490   -0.0327878706    0.0313097723   -0.3422568738   -0.0915000960    0.1381480247   -0.0271129422   -0.0298548546    0.2350906432   -0.3339620233    0.1851500422   -0.0712136999   -0.0301357936    0.0986777544   -0.0241017379   -0.0532906167    0.2673286796   -0.0116890622   -0.2393864393    0.1082869768   -0.1987102032    0.3660498559   -0.2005954832    0.1040820479   -0.0579174645   -0.2616380453    0.0163365677    0.1128014326    0.1167990863
+   -0.1424848437    0.1971974075   -0.0602119714    0.1929562241    0.5178769231    0.0176614709    0.0117100310   -0.0069723213    0.1448430717    0.0499432571    0.2142535895   -0.1834729761    0.0031120728   -0.0294575896    0.0377325006   -0.0596584901    0.0760354772   -0.1323078424   -0.0352616794    0.0630226731    0.2139619142    0.0477474965    0.0572128929    0.0282713696   -0.1030373499   -0.1879492402    0.2251853496   -0.1720441431    0.2067916393    0.1903077513   -0.0124809509   -0.0624537319   -0.4617202878   -0.0972508788   -0.0044818767   -0.0988701582
+   -0.1134843826   -0.1012863219   -0.0158918798    0.1131855920    0.1078289449    0.1208484545   -0.0107582081    0.0801827088   -0.1101046428    0.0648905486   -0.1123010144   -0.1384460777    0.0028897147   -0.0609198026   -0.2654257119   -0.0486529991    0.1596771926   -0.2154086530    0.0192722380   -0.1416650265   -0.3947016895    0.2070185840    0.4903787076    0.3707535565   -0.1495712101   -0.0755720735   -0.1845342815   -0.0528635383   -0.0526437461   -0.1494729370    0.1604003906    0.1144032329    0.0232437979    0.0060372935   -0.0415928401   -0.0793217495
+    0.0119315712    0.0334186517    0.0129355546    0.0136653259    0.0321741216   -0.0531486608   -0.0297898781   -0.0290574189    0.0446902625    0.1060369760    0.1181503013   -0.0148345474    0.1942492276   -0.1304881126    0.0647432283    0.2264241725    0.1193141639    0.2200187743   -0.5289052725   -0.2426463515   -0.1185886264    0.2724492550   -0.1064440683   -0.0639643669   -0.0128007056   -0.0174137112   -0.2614892423    0.2328933775    0.3166227937    0.2829177678    0.0645826310    0.1723310649    0.0736594573   -0.0300964341   -0.0802941993    0.0124873780
+   -0.0823182836   -0.0676044002   -0.1507277489    0.3607409596   -0.1822922677    0.1133485138    0.0101515707    0.0673003420   -0.0962753668    0.0928432047   -0.1237908900    0.1022697762    0.0817060545   -0.0621842705    0.0702517331    0.0791217610   -0.0014669780    0.0232550949    0.1086691320   -0.2195995003   -0.0882292986    0.0490508266   -0.0387918763   -0.0421041213    0.1011069790   -0.3628790379    0.1263769269   -0.2080720365   -0.1633885652    0.4612067938    0.0863092169   -0.3923322856    0.1814525872   -0.0073590782    0.0906988159    0.0497938059
+   -0.2808681726    0.2018277347   -0.0386574417   -0.3713387251   -0.1343932450    0.1147739366    0.0421167091   -0.0314806625    0.1028860807    0.4037163854    0.1395222098    0.0217211246    0.0493378453    0.1620172411   -0.2383957654   -0.1416361928   -0.0643637702    0.0724432245    0.1271459609    0.0082681337    0.0379964449    0.0229766443   -0.0516715460    0.1323519498   -0.1389470994   -0.0425567217   -0.1302608103    0.2232662737    0.1265081018    0.0175417513    0.0304618850   -0.3538453877    0.0649577305   -0.2818017304    0.2037722021   -0.0677262545
+   -0.2376934290   -0.1353695840    0.0674238726    0.0936840326    0.0154481679    0.3371547759   -0.0047519645   -0.1168295294   -0.1062216461    0.1025888771    0.0371397473   -0.0140769472    0.2364049852    0.1375914067    0.3919118047   -0.1755808592   -0.0512695387    0.0233411416   -0.0423511937    0.0012962795    0.1463378221   -0.1192852780    0.1300299764    0.0794609338    0.1877272725   -0.1690357924    0.2350907475    0.4345950484   -0.0780135989   -0.1058241725    0.2051555514    0.2384295613    0.0608889014    0.0527611002   -0.0078227744   -0.0841391161
+   -0.2213026881   -0.1102164611   -0.1766119003   -0.4316424131   -0.1809992343   -0.0297330655   -0.0114950342   -0.1062826514    0.1360193938   -0.2176792026    0.0433008224   -0.2394080609   -0.0188554805   -0.3732220232   -0.0729630515   -0.0724325553    0.0856374800   -0.0578087866   -0.0400508828    0.0750454888    0.1791851819   -0.1427901536    0.1543953717   -0.0475585088    0.1566753387   -0.3590101302   -0.1456062645   -0.1071618721   -0.0317152441    0.1831552833   -0.0853775665    0.1452077180    0.0609720312    0.1882001758    0.0391667783   -0.1215541363
+   -0.2897811234   -0.1854564548    0.1317410022    0.0791080296    0.0815366581    0.1070284843    0.1010360196    0.3624491990    0.2696509063    0.1067028344   -0.0912246108    0.0322734639    0.1253046393   -0.1293151081   -0.4470446706    0.2278086692   -0.0879030377   -0.0818882585    0.0273195673    0.1258587688   -0.0090098949   -0.1085683033   -0.1136641949   -0.1737892032    0.1925510317    0.1720922589    0.0784175992    0.1561978161   -0.1596665829    0.1306306273    0.1184844524    0.1762722433   -0.1309806854    0.0065978402    0.0117241582    0.1801510453
+    0.2585556209    0.1046129614    0.0489307567    0.1164874956   -0.0758840442   -0.0289687365   -0.0328674838    0.0096652284   -0.0288587790    0.2354134023   -0.0439941250   -0.4017923772    0.0497784503   -0.4548377395    0.0285931602   -0.3983007967   -0.0065039890   -0.1768592298   -0.0574359037   -0.0522795618   -0.1101831198   -0.2466015369   -0.2640601993   -0.0285742600    0.0602469668    0.0623863339   -0.0477967151    0.0721202716    0.0049261954   -0.0928124934    0.2460496724   -0.1209946871   -0.0275425296   -0.0844932571   -0.0909989700    0.1190534458
+    0.0115123345   -0.2053384632   -0.0200730916    0.0418662578    0.0132877203    0.1095561460   -0.0197598394   -0.0766518489   -0.1530949175   -0.1400177032    0.0036608649    0.1429294795    0.0294519942   -0.0961123854   -0.0564047508   -0.0424811542    0.1831959933   -0.2842011452    0.1286547333    0.3904968500    0.0325995535    0.4326119125   -0.5347281098    0.1796492934   -0.0235615410   -0.1713506728   -0.1027755663    0.1368023753    0.0542703085   -0.0238059722    0.0191541202    0.0066495091   -0.0060739839    0.0229720399    0.0178521238   -0.0687847063
+    0.3819521964   -0.0728246123   -0.1263830811    0.1119554564   -0.2336936593   -0.0258600321    0.0911225379   -0.1447022706    0.3089801371    0.1502652615   -0.0183429383   -0.1992215812    0.4607320428    0.1684671342   -0.0513488054    0.1325907409    0.1743434221   -0.1234578565    0.2119678259    0.0526837371    0.1543880105    0.0836736932    0.1731647402   -0.0595778860   -0.0953834280    0.1008910239   -0.0489637256    0.1432067156   -0.0328989588    0.0661427975   -0.0880568027   -0.0795106962   -0.1276398599    0.2425389737   -0.0405040197   -0.1436787546
+    0.0681864545   -0.2558588088    0.0527243204    0.0925553888   -0.0850496814    0.1703610271    0.0534913577    0.3179835081    0.0690876320   -0.0545097254    0.1610724181   -0.0853121504   -0.1284374595    0.0033392746    0.3585761786    0.0259728320   -0.1701649129   -0.0728340000   -0.1607442498    0.2039122134    0.0574144460   -0.1437990963    0.0956969336    0.1813575327   -0.2444174290    0.0642411336   -0.4156982899    0.0655589178   -0.1919515431    0.1885504574   -0.1838184595   -0.1004465148   -0.1398493499   -0.1730029881    0.1165303439    0.0597383827
+   -0.2249886096    0.3117672205   -0.1700923443   -0.1124182269   -0.3618689477    0.1696254909   -0.0491311252    0.0967852771   -0.1833513379    0.0378315970    0.1235240027   -0.0553877912    0.1936959475   -0.0826964900    0.1605731100    0.1735009849   -0.0125440778   -0.1056052893    0.0666554496   -0.0789207891    0.1365861148    0.2238652557   -0.0471123755    0.0421245433   -0.0951801166    0.1398054957    0.0454721414   -0.2443223894   -0.1580529213   -0.0949347168    0.0010545597    0.1772677749   -0.1944438368   -0.1161055714   -0.3240405321    0.2804790735
+   -0.1125288606   -0.2039076239    0.0077675926    0.1984601170   -0.0660677999    0.0415578671    0.0338165164    0.0144812632   -0.1231606603    0.1768241823   -0.0527869463    0.0969538763   -0.0580013804   -0.0418062769   -0.0302306246   -0.0117323147    0.2615632713    0.1510581076    0.1122984663    0.0600851774    0.2590099573   -0.1422644258    0.0445681587   -0.4665450454   -0.4141973555   -0.1459545940   -0.2318946421   -0.1561539620    0.1736496836   -0.2130571157    0.2063761801    0.1401076019    0.0425762795   -0.0945108011    0.0034234240   -0.0101841614
+   -0.1708253473    0.0722392872    0.1577059329    0.0835642889   -0.4797110558   -0.1343327612    0.0447313413   -0.0197978970    0.0561813936   -0.2093220502   -0.1663550287    0.0275875535   -0.1115228012    0.0807066560    0.0198830739   -0.2363268137    0.1209721863   -0.0099972067   -0.1523449868    0.2843715250   -0.1911426783    0.0220546257    0.1507615745    0.0034596897   -0.1789889634    0.1204345003    0.2832080722    0.0747517720    0.2844209373    0.2484348267    0.1598652005   -0.0023945051   -0.2042549700    0.0428319909    0.0621918626    0.0779223442
+   -0.1253045946   -0.1917041093   -0.0430826284    0.0092862267    0.1599046737   -0.2867772877    0.0167031791    0.0727747232    0.0840950161   -0.0155558577   -0.0641414970   -0.0746762678    0.3943374157    0.0371968448    0.0428604521   -0.4417092204   -0.2614108324    0.2827556133    0.0944553912    0.1145298481    0.0721109882    0.2310837507   -0.0271008257    0.1033117697   -0.0988823920    0.1663162410   -0.0367853865   -0.2795546949   -0.0511569567    0.1402690113    0.0419794768    0.1512510777    0.2250005156   -0.0673643202   -0.0283167474    0.0348352268
+   -0.0501173772    0.1080161557   -0.3521989286   -0.0239452012    0.1727203876    0.4806235135   -0.0125839263    0.0045034774   -0.1315335780   -0.1084563881   -0.0810514912   -0.0233511180    0.1867688596   -0.1173131987    0.0562121533   -0.0020515453   -0.0845404044    0.0956834704    0.0849599168    0.2472148538   -0.3579055369   -0.1539382339    0.0129278898   -0.2112721652   -0.0515393056    0.2503886521   -0.0300206933   -0.0371591114    0.2906271517    0.0464327298   -0.1868627369   -0.0752260312    0.0892231613    0.1526416391    0.0249930415   -0.0652618930
+   -0.0872564539    0.0243425481    0.1338341981    0.0145129459    0.0348117687   -0.1697105318   -0.0146319373   -0.1008014381    0.0582331941   -0.0721962005    0.1073118970   -0.1036507040    0.1401987523   -0.0680952445    0.0474639051    0.2868845165    0.1088585630    0.1026799455    0.2822225988   -0.0228695534   -0.2505819798   -0.4051531553   -0.2366576195    0.3044527173   -0.4087029994   -0.1459553391    0.1680843383    0.0842732266   -0.0094735241    0.0973781124   -0.1021796018    0.1902236789    0.1519235671   -0.0664147586   -0.0858099833    0.0248813108
+   -0.0035727273    0.0042023696    0.0163419712    0.0180375855   -0.0009765942    0.0042972052   -0.0793000609   -0.0016799540   -0.1398012489   -0.1188993827    0.0083405981   -0.1492017508   -0.2147635818    0.1097403690    0.0015360988    0.0662602484   -0.3263222873   -0.3065134585    0.3759700358   -0.2790607512    0.2096192390    0.0088276714   -0.0130511587   -0.0081791133   -0.0234287679    0.2003678679   -0.1578316242    0.1060987040    0.3393341899    0.3269199729    0.2422886491    0.1710233986    0.1145504192    0.0884852707    0.0129780537   -0.0511228628
+   -0.1309653223    0.1944082230    0.0547829159    0.2744348347   -0.0959336162   -0.1404089332    0.0229851808    0.0005319085    0.0877962187    0.0812901482   -0.0491917208   -0.2353446335   -0.1096245348    0.0511924513    0.1651066989    0.1631335318    0.0835407600    0.2619647086    0.3083030879    0.2659570575   -0.1038785800    0.0512391813    0.0414169617    0.0864542276    0.5053355098   -0.0706680417   -0.3038133681   -0.0425163731    0.1765003204   -0.1090115905   -0.0420643985    0.0911639556   -0.0315225720   -0.1473800838    0.0479318313    0.0081807515
+    0.3135237694   -0.2496372014    0.0607225560   -0.1307715923   -0.1150304452    0.0192733351   -0.0587593839    0.1286395192   -0.3224797845    0.0860211998    0.3922165930    0.0995159745    0.1364482939    0.0740349069   -0.1606153548   -0.1171343997    0.1224289984   -0.0179655440    0.1177947819    0.0282914694   -0.1381052881   -0.1038318723    0.1226655841   -0.0668654218    0.2544485927   -0.0431082584    0.1482318938   -0.1072731763    0.1619693190    0.1984768510   -0.1240299419    0.2083161175   -0.1061438024   -0.3603115380   -0.0046039587   -0.0358309485
+   -0.0975953937   -0.0158639885    0.0516230837    0.0533769652   -0.0865195617    0.2747492194    0.0142260222    0.0357731096   -0.0246272236   -0.0907660127   -0.0903096944   -0.2053732127   -0.0308515094    0.3692343235   -0.1475659758   -0.2158651203    0.3097785711    0.1667546332   -0.1094511822   -0.3047640622    0.0377532840   -0.1629900336   -0.3732764423    0.1453482658    0.0696141347    0.1335657984   -0.1380406171   -0.2211285532   -0.0847756714    0.0705246627   -0.0960571840    0.1264272630   -0.1730252057    0.1454089135    0.0963070765   -0.1731078476
+   -0.0175752304   -0.2033096999    0.1819676161   -0.4076113403    0.1924909502    0.0128934113    0.0246163569    0.1495099962   -0.0323598497    0.1720830351   -0.1698880345   -0.1879570037   -0.1054590866   -0.0694077983    0.3710309267    0.1464660317    0.4406459332    0.0285866112    0.1574844569   -0.0130594531   -0.0160966422    0.1642288566    0.0279384572   -0.0442493446    0.0280911904    0.2676147819    0.1800954044   -0.0691393539   -0.0256907903    0.1263072044    0.1299677044   -0.1558487862    0.0656020716    0.0165546034    0.0790812522    0.0289903861
+   -0.2567132413   -0.2546975017   -0.0688749552    0.1003460586   -0.0284931622   -0.2809740305   -0.1248626187   -0.1933056265   -0.5010789633    0.0196088981    0.1258212328   -0.3617976010    0.0190020371   -0.0253307875   -0.1350058466    0.1608515680   -0.1304747015    0.1396846622   -0.0683601648    0.0202747602   -0.0123388655    0.0515129343   -0.0040156934   -0.1073776856   -0.0376669019    0.1532874256    0.0546610355    0.1663077027   -0.1431432962   -0.0598794706   -0.1131371558   -0.2147751749   -0.2215751708    0.1017869115    0.1443072110   -0.0598763041
+    0.0947659612    0.0421869829   -0.4527548850    0.1034818739    0.0137911728   -0.0834380090   -0.0262774341    0.0327248350   -0.1215862185    0.0286672190    0.0165394004    0.1398163438   -0.0431676842   -0.0964682400   -0.1171856374    0.1377884150    0.2201426327    0.1062143967   -0.1596137583    0.1821483374    0.3412539661   -0.2356509715    0.0623004064    0.4252112508    0.0793027729    0.2756354809    0.0704099908   -0.0040073735    0.0209397040    0.0592108443    0.2851000130    0.0088731311    0.1466023177   -0.0414033048    0.1203984544   -0.0005115653
+   -0.1359866709   -0.0654151887   -0.1434412450   -0.0858661458    0.0243479609   -0.2098256499   -0.0165007971   -0.0195633452    0.0138517916    0.0884543136   -0.0565501563   -0.1413294971    0.1578877270    0.4372856319    0.1161675975    0.1666636467   -0.0324212983   -0.4941589534   -0.3060139716    0.1635867953   -0.1689962298   -0.1957986355   -0.1167476550   -0.1254428476    0.0824147984   -0.0714811906   -0.0444061793   -0.2479877472    0.0631934851   -0.0844743401    0.1437179148   -0.0130659780    0.1825024784   -0.1111519858    0.0109960027   -0.0194192175
+    0.0784952641   -0.0563215911   -0.5809748769   -0.0499587767    0.0009068039   -0.1685669720    0.0955139399    0.2080618292    0.0634073690    0.1107704937   -0.2193874121   -0.0772097334   -0.2088135034    0.0918779671    0.0978175923   -0.1127180010    0.0076408177    0.0123161040    0.0848710909   -0.1660488695   -0.1374271065    0.1075076237   -0.1020871624   -0.0865883455   -0.0887346938   -0.1591940373    0.1361180097    0.2653165162   -0.0292524919   -0.0342432894   -0.1578389257    0.3028195202   -0.1493722796   -0.1037234291    0.2137364745    0.1490906477
+   -0.2793548405   -0.2056565583    0.0106481165    0.1455072612   -0.0508008897   -0.1519782096    0.0266436059    0.0657815114    0.0605018884   -0.0318899639   -0.0758711994    0.2058726400    0.1652763933   -0.1813079417    0.0994561315   -0.1028154120    0.1572523564   -0.2604105473    0.0198362395   -0.3047916293    0.1431906223   -0.1040939167    0.0312704109    0.1283416003    0.1207272410    0.1684161127   -0.0026487834    0.0411393866    0.3581366241   -0.1991270036   -0.4523099065   -0.1669926047    0.0406698547   -0.0466507003    0.0061321543    0.1033646315
+    0.0962234735    0.1685899645    0.1822200865    0.1538205296   -0.0558282584    0.1844846308   -0.0292548165    0.1220852733   -0.0423693992   -0.0003878183    0.0154785411   -0.3811898232   -0.0458817221    0.0068311067   -0.1602355689    0.0466795340    0.0218561571   -0.0687931478   -0.1553969681    0.1020316482    0.2277569920    0.1808620393    0.0577450134   -0.0352253765   -0.0948149562   -0.0456437021    0.2611003220   -0.0206174050    0.0519294292   -0.0605326705   -0.3110633790    0.1254337281    0.4760060310   -0.0738868341    0.3109250963    0.1379290372
+   -0.0490867011   -0.2205537856   -0.0508352816    0.0577448867   -0.0790255442    0.0499165244    0.0180350058   -0.1067801490    0.0847704038    0.5612118244    0.1743686050    0.0162445232   -0.3666506708    0.0301398207   -0.0070977714   -0.0464286692   -0.1143564880    0.0178455953   -0.0620715283    0.1347611099   -0.0479794703    0.0168384816   -0.0506477691    0.1411809623   -0.0035322020    0.0257597696    0.1160409376   -0.1535292715    0.1163110584    0.0704148114   -0.1885488927    0.0925666839    0.0954708531    0.3931201398   -0.3220751584    0.0632707477
+    0.0122603998    0.1114120036    0.0557601564   -0.0317054354    0.0480776988   -0.0903210044    0.0078155342    0.1253697723   -0.0440352932    0.0196105763    0.3909061849    0.1199010983    0.1488123685    0.0362919904    0.0731542856   -0.0664216280    0.0650821924   -0.0278980825    0.0775393322   -0.0335631371   -0.1041010097   -0.0234105829   -0.0012736983    0.0220801048    0.0056676557   -0.0849590078   -0.1165497899   -0.0804976672    0.0467915758   -0.0983086899    0.1567831039    0.0190335158   -0.0565100573    0.5034879446    0.4740294516    0.4298912883
+   -0.0037918258   -0.3166097999   -0.1723117381    0.0362541005    0.0345088802    0.1973016262   -0.0077323504   -0.3070164621    0.2966904938   -0.3115707040    0.2597662210   -0.1926273853   -0.1296769381    0.1372960657   -0.0828024372   -0.0161769204    0.0836938620    0.1041713879    0.0349239632   -0.0892921910   -0.0483713634    0.0631724671    0.0146737266   -0.0315750204    0.0433125868    0.0461256281    0.0433526523    0.0230776537    0.0536411740   -0.0967682675    0.1608509570   -0.1785002947    0.0815036371   -0.2059147954   -0.1425377578    0.4706233740
+    0.0396235846    0.1059504822    0.0150647545   -0.0928744152    0.1558589041   -0.0960361511    0.0064751846    0.3151701093   -0.2774806619   -0.0898476690   -0.1632325202   -0.1060661972    0.0529618077    0.2583278120   -0.1272346228   -0.1054538563    0.1379968077    0.0780622661    0.0048608254    0.1178955063    0.1504602432   -0.1094022617    0.0726503134    0.0231349021    0.0141859530   -0.2381775975   -0.1202401519    0.2422870994    0.0769496039    0.1065277085   -0.0932057053   -0.2007680684    0.0537369102    0.1707278937   -0.4652236104    0.3183539808
+   -0.0295227151   -0.0614063963   -0.1084607318    0.0388087630   -0.1535164267   -0.0596667305    0.0477641933    0.5482348204    0.1326045692   -0.1860647947    0.3459784389   -0.1255793422   -0.0371747948   -0.0041297399    0.0365139246    0.0373678282   -0.0397448689    0.1139490902    0.0128879696   -0.0735306293   -0.0551533401    0.0867520571   -0.0899181068   -0.0181381516   -0.0124207754   -0.0475071035    0.1851563901    0.0244553369    0.1375900656   -0.2768158019    0.1777062565   -0.1756671667    0.1170190424    0.1231365874   -0.1570594162   -0.4151892662
+    0.0069332216    0.0233022701    0.0231027026   -0.0150853274    0.0195660237   -0.0098501025    0.9626339078   -0.1122514606   -0.1926022619   -0.0493766293    0.0637515709   -0.0476384573   -0.0066359187   -0.0394283049   -0.0091484636    0.0287480447   -0.0479422882   -0.0217609257   -0.0301152412   -0.0333705395    0.0046506207    0.0041666743   -0.0118440455    0.0218822230    0.0257040989    0.0197908245    0.0015174265   -0.0338557065    0.0165846255    0.0050449288    0.0189024024    0.0077903625    0.0376430713   -0.0181977842   -0.0200145394   -0.0029525198
diff --git a/tests/input_files/identity.pt b/tests/input_files/identity.pt
new file mode 100644
index 000000000..1884b3752
Binary files /dev/null and b/tests/input_files/identity.pt differ
diff --git a/tests/input_files/index.ndx b/tests/input_files/index.ndx
index 0d57429af..f844f37c4 100644
--- a/tests/input_files/index.ndx
+++ b/tests/input_files/index.ndx
@@ -112,3 +112,19 @@
         82        84        86        90        91        92        93        94
         97        99       101
 
+[ prot_N ]
+         1        12        22        32        42        52        62        72
+        82        97
+
+[ prot_CA ]
+         4        14        24        34        44        54        64        74
+        84        99
+
+[ prot_C ]
+        10        20        30        40        50        60        70        80
+        90        92
+
+[ prot_O ]
+        11        21        31        41        51        61        71        81
+        91        93
+
diff --git a/tests/input_files/protein_cvs/test.in b/tests/input_files/protein_cvs/test.in
new file mode 100644
index 000000000..1ec6505d6
--- /dev/null
+++ b/tests/input_files/protein_cvs/test.in
@@ -0,0 +1,19 @@
+colvarsTrajFrequency 1
+colvarsRestartFrequency 10
+indexFile index.ndx
+
+colvar {
+    name alpha
+    alpha {
+        prefix prot_
+    }
+}
+
+colvar {
+    name dihedPC
+    dihedralPC {
+        prefix prot_
+        vectorFile eigenvectors-localmin
+        vectorNumber 2
+    }
+}
diff --git a/tests/input_files/rmsd_atoms_refpos2.xyz b/tests/input_files/rmsd_atoms_refpos2.xyz
new file mode 100644
index 000000000..9b009f703
--- /dev/null
+++ b/tests/input_files/rmsd_atoms_refpos2.xyz
@@ -0,0 +1,12 @@
+10
+ generated by VMD
+ Ca        0.823000        2.426000       -4.249000
+ Ca       -2.268000        0.188000       -4.127000
+ Ca       -3.974000        2.148000       -1.279000
+ Ca       -4.229000       -0.182000        1.824000
+ Ca       -1.429000        0.614000        4.507000
+ Ca        1.171000       -2.094000        3.711000
+ Ca       -0.254000       -2.269000        0.111000
+ Ca        0.322000        1.566000       -0.020000
+ Ca        4.065000        1.066000        0.782000
+ Ca        5.351000       -2.000000       -1.019000
diff --git a/tests/input_files/torchann-dihedral_harmonic-fixed/build_torch_model.py b/tests/input_files/torchann-dihedral_harmonic-fixed/build_torch_model.py
new file mode 100644
index 000000000..3b6f56def
--- /dev/null
+++ b/tests/input_files/torchann-dihedral_harmonic-fixed/build_torch_model.py
@@ -0,0 +1,12 @@
+import torch
+
+class MyModel(torch.nn.Module):
+    def __init__(self):
+        super().__init__()
+    def forward(self, x):
+        return x
+
+model = MyModel()
+scripted_cv_filename = f'./identity.pt'
+torch.jit.script(model).save(scripted_cv_filename)
+
diff --git a/tests/input_files/torchann-dihedral_harmonic-fixed/test.in b/tests/input_files/torchann-dihedral_harmonic-fixed/test.in
new file mode 100644
index 000000000..47a51d667
--- /dev/null
+++ b/tests/input_files/torchann-dihedral_harmonic-fixed/test.in
@@ -0,0 +1,42 @@
+colvarsTrajFrequency    1
+colvarsRestartFrequency 10
+indexFile index.ndx
+
+colvar {
+  name one
+  lowerBoundary -180.0
+  upperBoundary 180
+  width 5.0
+  extendedLagrangian on
+  extendedFluctuation 5.0
+  extendedTimeConstant 200
+  extendedTemp 300
+
+  torchann {
+    modelFile identity.pt
+    m_output_index 0
+    period 360
+    doubleInputTensor on
+
+    dihedral {
+      group1 { 
+	indexGroup group1
+      }
+      group2 { 
+	indexGroup group2
+      }
+      group3 { 
+	indexGroup group3
+      }
+      group4 { 
+	indexGroup group4
+      }
+    }
+  }
+}
+
+harmonic {
+    colvars        one
+    centers        0.1
+    forceConstant  0.001
+}
diff --git a/tests/input_files/trajectory.xyz b/tests/input_files/trajectory.xyz
new file mode 100644
index 000000000..023b90535
--- /dev/null
+++ b/tests/input_files/trajectory.xyz
@@ -0,0 +1,530 @@
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+ generated by VMD
+  N          8.311575       -0.514266       -2.188423
+  HT2        9.346438       -0.598546       -2.345665
+  HT3        8.130776        0.478128       -2.464238
+  CA         7.539658       -1.394451       -3.159318
+  HA         7.451682       -0.810653       -4.074482
+  CB         8.480388       -2.671530       -3.263207
+  HB1        8.152257       -3.474607       -3.990885
+  HB2        9.480570       -2.437806       -3.619023
+  HB3        8.534452       -3.135086       -2.224249
+  C          6.075337       -1.742145       -2.792564
+  O          5.154747       -1.206336       -3.419489
+  N          5.870176       -2.513377       -1.745495
+  HN         6.696984       -3.055605       -1.417627
+  CA         4.629884       -2.973516       -1.150775
+  HA         4.074074       -3.537480       -1.860098
+  CB         4.916199       -3.829611        0.105250
+  HB1        3.949234       -4.220078        0.535375
+  HB2        5.541093       -4.769268       -0.128567
+  HB3        5.352632       -3.272318        0.871384
+  C          3.760467       -1.886214       -0.599780
+  O          2.615586       -2.039174       -0.219549
+  N          4.330317       -0.671976       -0.583742
+  HN         5.237545       -0.667969       -0.822612
+  CA         3.744531        0.661440       -0.340492
+  HA         3.492784        0.709717        0.702812
+  CB         4.754211        1.764972       -0.696098
+  HB1        4.937109        1.681523       -1.763411
+  HB2        4.459137        2.869916       -0.432432
+  HB3        5.607301        1.574663       -0.048093
+  C          2.490980        0.849588       -1.119056
+  O          1.521646        1.437454       -0.647248
+  N          2.476626        0.330938       -2.388650
+  HN         3.259721       -0.181451       -2.752335
+  CA         1.326639        0.555250       -3.363457
+  HA         1.213081        1.584223       -3.499722
+  CB         1.777426       -0.071406       -4.715652
+  HB1        2.591841        0.506335       -5.133567
+  HB2        2.169157       -1.090118       -4.609054
+  HB3        0.908616        0.024087       -5.399951
+  C         -0.002294        0.027741       -2.805087
+  O         -1.004275        0.706674       -2.938628
+  N         -0.063428       -1.235919       -2.249568
+  HN         0.744842       -1.748453       -2.142436
+  CA        -1.299438       -1.840815       -1.830141
+  HA        -2.212790       -1.380917       -2.271974
+  CB        -1.207277       -3.390110       -2.060221
+  HB1       -1.000270       -3.575696       -3.173840
+  HB2       -0.458802       -3.743935       -1.349809
+  HB3       -2.122376       -3.924613       -1.725178
+  C         -1.405615       -1.659365       -0.276739
+  O         -2.477557       -1.858628        0.313965
+  N         -0.367769       -1.124782        0.420185
+  HN         0.553074       -0.944408       -0.000169
+  CA        -0.329248       -0.692181        1.761196
+  HA        -0.844139       -1.485350        2.306137
+  CB         1.136318       -0.658405        2.210330
+  HB1        1.677566        0.205464        1.811075
+  HB2        1.386049       -0.584791        3.307341
+  HB3        1.600606       -1.544620        1.820528
+  C         -1.101424        0.602413        1.961732
+  O         -1.711183        0.781555        3.022305
+  N         -0.934141        1.444866        0.947630
+  HN        -0.163002        1.330751        0.351080
+  CA        -1.694789        2.700904        0.880358
+  HA        -1.657629        3.137265        1.814337
+  CB        -1.027227        3.651913       -0.074654
+  HB1       -1.296314        3.548132       -1.152841
+  HB2       -1.361597        4.690874        0.277230
+  HB3        0.115835        3.541827       -0.062362
+  C         -3.140317        2.539276        0.577117
+  O         -4.011844        3.184151        1.137365
+  N         -3.595155        1.621762       -0.351769
+  HN        -2.850317        1.199373       -0.771673
+  CA        -4.966830        1.128502       -0.702630
+  HA        -5.561541        1.934178       -1.218841
+  CB        -4.825681        0.001454       -1.776700
+  HB1       -5.735653       -0.163544       -2.381027
+  HB2       -3.951715        0.360689       -2.355190
+  HB3       -4.582933       -0.920548       -1.342969
+  C         -5.731457        0.654489        0.580666
+  O         -6.869245        1.014040        0.829415
+  N         -5.017258       -0.074275        1.435422
+  HN        -4.060487       -0.255860        1.368497
+  CA        -5.703176       -0.569334        2.665676
+  HA        -6.752560       -0.677085        2.509737
+  CB        -4.993567       -1.929329        2.877375
+  HB1       -5.242496       -2.395261        1.912750
+  HB2       -3.869092       -1.762323        2.943108
+  HB3       -5.350636       -2.519789        3.745525
+  C         -5.665223        0.376533        3.856592
+  O         -6.122745        0.093242        4.932888
+  C         -5.635756        3.914397        4.550638
+  O         -5.381659        4.818172        5.350112
+  NT        -6.330687        4.018257        3.402215
+  HT1       -6.895800        4.830889        3.378574
+  HT2       -6.449950        3.225391        2.895010
+  N         -5.081022        1.620401        3.702179
+  HN        -4.598520        1.887623        2.861386
+  CA        -4.937449        2.478709        4.835603
+  HA        -5.377612        2.164346        5.792207
+  CB        -3.422740        2.734530        5.073256
+  HB1       -2.997419        3.086564        4.131161
+  HB2       -3.231481        3.345890        5.936508
+  HB3       -2.894558        1.793857        5.292224
+104
+ generated by VMD
+  N          8.968925       -1.682823       -1.109536
+  HT2        9.824627       -2.128462       -0.629764
+  HT3        9.212269       -0.773849       -1.620790
+  CA         8.256671       -2.674397       -2.081217
+  HA         8.572188       -2.440363       -3.105257
+  CB         8.876256       -4.049670       -1.687625
+  HB1        8.503091       -4.884039       -2.311829
+  HB2        9.944656       -3.960258       -1.914676
+  HB3        8.854167       -4.250847       -0.624355
+  C          6.745011       -2.618009       -2.082222
+  O          6.152657       -2.588871       -3.147437
+  N          6.121243       -2.750658       -0.902343
+  HN         6.687567       -2.826924       -0.128184
+  CA         4.632317       -2.917061       -0.730811
+  HA         4.090920       -3.428061       -1.585833
+  CB         4.478940       -3.848965        0.464268
+  HB1        3.490165       -4.220952        0.586084
+  HB2        5.101119       -4.694074        0.227032
+  HB3        4.804287       -3.270980        1.350009
+  C          3.834762       -1.600536       -0.503528
+  O          2.666476       -1.624896       -0.127777
+  N          4.477265       -0.407263       -0.683520
+  HN         5.350826       -0.417263       -1.184726
+  CA         3.888101        0.901498       -0.362335
+  HA         3.639105        0.921489        0.708389
+  CB         4.811672        2.052704       -0.696589
+  HB1        5.006164        2.281638       -1.771353
+  HB2        4.441732        2.927977       -0.146180
+  HB3        5.807231        1.870986       -0.260329
+  C          2.541431        1.115536       -1.150149
+  O          1.600897        1.712505       -0.645823
+  N          2.469684        0.652791       -2.378177
+  HN         3.231389        0.158218       -2.764719
+  CA         1.311869        0.886221       -3.178672
+  HA         0.952064        1.962217       -3.104960
+  CB         1.670803        0.546111       -4.660194
+  HB1        2.545093        1.170093       -5.038728
+  HB2        1.784436       -0.571965       -4.763283
+  HB3        0.883797        0.878839       -5.299313
+  C          0.043655        0.109067       -2.720472
+  O         -1.116234        0.551291       -2.773768
+  N          0.270655       -1.104098       -2.327965
+  HN         1.168404       -1.450945       -2.298469
+  CA        -0.881352       -1.912886       -1.825422
+  HA        -1.708753       -1.811777       -2.596740
+  CB        -0.363688       -3.366287       -1.736361
+  HB1       -0.251740       -3.672748       -2.784736
+  HB2        0.602986       -3.578638       -1.303196
+  HB3       -1.156388       -4.090408       -1.318850
+  C         -1.408351       -1.417596       -0.524639
+  O         -2.609831       -1.414364       -0.204154
+  N         -0.448815       -0.971949        0.311359
+  HN         0.519643       -1.073605       -0.057710
+  CA        -0.668072       -0.333417        1.620369
+  HA        -1.300351       -0.993458        2.212206
+  CB         0.659502       -0.010544        2.349493
+  HB1        1.340892        0.732570        1.867602
+  HB2        0.354685        0.396463        3.371321
+  HB3        1.218030       -0.974691        2.446319
+  C         -1.427799        0.955778        1.500689
+  O         -2.451890        1.054573        2.133835
+  N         -0.998718        1.909590        0.671570
+  HN        -0.256033        1.605361        0.056555
+  CA        -1.610070        3.232720        0.691811
+  HA        -1.599198        3.655839        1.652498
+  CB        -0.825037        4.127695       -0.303382
+  HB1       -1.023552        3.780388       -1.347710
+  HB2       -1.047411        5.195703       -0.358462
+  HB3        0.258936        4.094521       -0.041626
+  C         -3.018208        3.159951        0.318884
+  O         -3.942097        3.823458        0.791003
+  N         -3.298244        2.287227       -0.724654
+  HN        -2.553339        1.735508       -1.068234
+  CA        -4.703647        1.968420       -1.047427
+  HA        -5.239696        2.840672       -1.310306
+  CB        -4.776899        1.065985       -2.282536
+  HB1       -5.803505        0.885429       -2.490999
+  HB2       -4.362263        1.600421       -3.129360
+  HB3       -4.196037        0.215175       -2.080349
+  C         -5.486421        1.239123        0.120106
+  O         -6.626235        1.507869        0.448008
+  N         -4.898347        0.135855        0.750172
+  HN        -3.942061       -0.107366        0.627622
+  CA        -5.577247       -0.702708        1.721819
+  HA        -6.554361       -1.019953        1.257942
+  CB        -4.801244       -1.998453        1.934486
+  HB1       -4.726576       -2.621930        1.058584
+  HB2       -3.817956       -1.778292        2.438844
+  HB3       -5.325893       -2.638648        2.660560
+  C         -5.896551       -0.099915        3.029265
+  O         -6.899108       -0.466944        3.639899
+  C         -6.629385        2.906121        4.461755
+  O         -6.944673        3.631527        5.375272
+  NT        -7.300434        3.068828        3.276357
+  HT1       -8.227574        3.426112        3.379297
+  HT2       -6.986712        2.553023        2.451056
+  N         -5.128473        0.984640        3.430931
+  HN        -4.292537        1.195551        2.885653
+  CA        -5.503662        1.787987        4.599468
+  HA        -5.967572        1.133616        5.333807
+  CB        -4.216226        2.347610        5.136374
+  HB1       -3.733518        2.883955        4.229814
+  HB2       -4.514442        2.960557        5.989682
+  HB3       -3.624836        1.457806        5.471689
diff --git a/tests/torchann-dihedral.in b/tests/torchann-dihedral.in
new file mode 100644
index 000000000..8f955dbfb
--- /dev/null
+++ b/tests/torchann-dihedral.in
@@ -0,0 +1,33 @@
+colvar {
+  name one
+  lowerBoundary -180.0
+  upperBoundary 180
+  width 5.0
+  extendedLagrangian on
+  extendedFluctuation 5.0
+  extendedTimeConstant 200
+  extendedTemp 300
+
+  torchann {
+    modelFile identity.pt
+    m_output_index 0
+    period 360
+    doubleInputTensor on
+
+    dihedral {
+      group1 { 
+	indexGroup group1
+      }
+      group2 { 
+	indexGroup group2
+      }
+      group3 { 
+	indexGroup group3
+      }
+      group4 { 
+	indexGroup group4
+      }
+    }
+  }
+}
+
diff --git a/update-colvars-code.sh b/update-colvars-code.sh
index ec826be20..447c3aa1b 100755
--- a/update-colvars-code.sh
+++ b/update-colvars-code.sh
@@ -109,9 +109,9 @@ else
 fi
 
 if [ ${code} == "GROMACS" ] ; then
-  if [ -f ${target}/src/gromacs/mdrunutility/mdmodulesnotifiers.cpp ] ; then
-    # Code after https://gitlab.com/gromacs/gromacs/-/merge_requests/3566
-    code=GROMACS-DEV
+  if [ ! -f ${target}/src/gromacs/applied_forces/colvars/colvarsMDModule.cpp ] ; then
+    echo "ERROR: Versions of GROMACS prior to 2024 are no longer supported."
+    exit 1
   fi
 fi
 
@@ -133,6 +133,8 @@ get_gromacs_minor_version_cmake() {
 }
 
 
+UPDATE_LEPTON=${UPDATE_LEPTON:-yes}
+
 copy_lepton() {
 
   local target_path=${1}
@@ -182,46 +184,15 @@ then
     exit 3
   fi
 
-  GMX_MAJOR_VERSION=`get_gromacs_major_version_cmake ${GMX_VERSION_INFO}`
-  GMX_MINOR_VERSION=`get_gromacs_minor_version_cmake ${GMX_VERSION_INFO}`
-
-  GMX_VERSION=${GMX_MAJOR_VERSION}.${GMX_MINOR_VERSION}
-
-  # Since 2022, version info is in CMakeLists.txt
-  if [ ${GMX_MAJOR_VERSION} = "\${Gromacs_VERSION_MAJOR}" ] ; then
-    CMAKE_LISTS=${target}/CMakeLists.txt
-    if [ ! -f ${CMAKE_LISTS} ] ; then
-      echo "ERROR: Cannot find file ${CMAKE_LISTS}."
-      exit 3
-    fi
-    GMX_VERSION=$(cat ${CMAKE_LISTS} | grep '^project(' | \
-    sed -e 's/project(Gromacs VERSION //' -e 's/)//')
+  CMAKE_LISTS=${target}/CMakeLists.txt
+  if [ ! -f ${CMAKE_LISTS} ] ; then
+    echo "ERROR: Cannot find file ${CMAKE_LISTS}."
+    exit 3
   fi
+  GMX_VERSION=$(cat ${CMAKE_LISTS} | grep '^project(' | sed -e 's/project(Gromacs VERSION //' -e 's/)//')
 
   echo "Detected GROMACS version ${GMX_VERSION}."
 
-  case ${GMX_VERSION} in
-    2023*)
-      GMX_VERSION='2023.x'
-      ;;
-    *)
-    if [ $force_update = 0 ] ; then
-      echo " ******************************************************************************"
-      echo "  ERROR: GROMACS version ${GMX_VERSION} is unsupported."
-      echo "  You may override with -f, but be mindful of compilation or runtime problems."
-      echo "  Alternatively, you may also download legacy code versions at https://github.com/Colvars/gromacs"
-      echo " ******************************************************************************"
-      exit 3
-    else
-      echo " ******************************************************************************"
-      echo "  WARNING: Unsupported GROMACS ${GMX_VERSION} version will be patched."
-      echo "           Using GROMACS 2023.x files for patching."
-      echo " ******************************************************************************"
-      GMX_VERSION='2023.x'
-    fi
-    ;;
-  esac
-
   if [ -z "${GITHUB_ACTION}" ] ; then
     # Only set version outside CI to avoid invalidating the compiler cache
     if grep -q 'set(GMX_VERSION_STRING_OF_FORK ""' ${GMX_VERSION_INFO} ; then
@@ -230,6 +201,7 @@ then
   fi
 
 fi
+
 echo -n "Updating ..."
 
 
@@ -374,14 +346,16 @@ if [ ${code} = "NAMD" ]
 then
   NAMD_VERSION=$(grep ^NAMD_VERSION ${target}/Makefile | cut -d' ' -f3)
 
-  copy_lepton ${target}/ || exit 1
-  condcopy "${source}/namd/lepton/Make.depends" \
-           "${target}/lepton/Make.depends"
-  condcopy "${source}/namd/lepton/Makefile.namd" \
-           "${target}/lepton/Makefile.namd"
-
-  if ! grep -q lepton/Makefile.namd "${target}/Makefile" ; then
-    patch -p1 -N -d ${target} < namd/Makefile.patch
+  if [ "x${UPDATE_LEPTON}" == "xyes" ] ; then
+    echo -n "(note: updating Lepton)"
+    copy_lepton ${target}/ || exit 1
+    condcopy "${source}/namd/lepton/Make.depends" \
+             "${target}/lepton/Make.depends"
+    condcopy "${source}/namd/lepton/Makefile.namd" \
+             "${target}/lepton/Makefile.namd"
+    if ! grep -q lepton/Makefile.namd "${target}/Makefile" ; then
+      patch -p1 -N -d ${target} < namd/Makefile.patch
+    fi
   fi
 
   # Copy library files to the "colvars" folder
@@ -515,118 +489,15 @@ then
   echo ' done.'
 fi
 
-# Update GROMACS tree (legacy versions)
-if [ ${code} = "GROMACS" ]
-then
-
-  copy_lepton ${target}/src/external/ || exit 1
-
-  target_folder=${target}/src/external/colvars
-  patch_opts="-p1 --forward -s"
-
-  echo ""
-  if [ -d ${target_folder} ]
-  then
-    echo "${target} source tree seems to have already been patched."
-    echo "Updating to the current Colvars sources."
-  else
-    mkdir ${target_folder}
-  fi
-
-  if [ ${GMX_VERSION} == '2020.x' ] || [ ${GMX_VERSION} == '2021.x' ] ; then
-    # Copy library files and proxy files to the "src/external/colvars" folder
-    for src in ${source}/src/*.h ${source}/src/*.cpp ${source}/gromacs/src/*.h ${source}/gromacs/gromacs-${GMX_VERSION}/*{cpp,h}
-    do \
-      tgt=$(basename ${src})
-      condcopy "${src}" "${target_folder}/${tgt}"
-    done
-  else
-    # Starting from GROMACS 2022, the Colvars library is under `external` and proxy files are in `src/gromacs/applied_forces/colvarproxy`
-    # Library files
-    for src in ${source}/src/*.h ${source}/src/*.cpp
-    do \
-      tgt=$(basename ${src})
-      condcopy "${src}" "${target_folder}/${tgt}"
-    done
-    # Proxy files
-    target_folder=${target}/src/gromacs/applied_forces/colvars
-    if [ -d ${target_folder} ]
-    then
-      echo "${target} source tree seems to have already been patched."
-      echo "Updating to the current Colvars sources."
-    else
-      mkdir ${target_folder}
-    fi
-    for src in ${source}/gromacs/src/*.h ${source}/gromacs/gromacs-${GMX_VERSION}/*{cpp,h,txt}
-    do \
-      tgt=$(basename ${src})
-      condcopy "${src}" "${target_folder}/${tgt}"
-    done
-
-  fi
-  echo ""
-
-  # Copy CMake files
-  for src in ${source}/gromacs/cmake/gmxManage{Colvars,Lepton}.cmake
-  do \
-    tgt=$(basename ${src})
-    condcopy "${src}" "${target}/cmake/${tgt}"
-  done
-  echo ""
-
-  # Apply patch for Gromacs files
-  patch ${patch_opts} -d ${target} < ${source}/gromacs/gromacs-${GMX_VERSION}.patch
-  ret_val=$?
-  if [ $ret_val -ne 0 ]
-  then
-    echo " ************************************************************************* "
-    echo " Patch fails. It seems the Gromacs source files have been already patched. "
-    echo " ************************************************************************* "
-  else
-    echo ' done.'
-    echo ""
-    echo "  *******************************************"
-    echo "    Please create your build with cmake now."
-    echo "  *******************************************"
-  fi
-
-  if [ ${GMX_VERSION} == '2021.x' ] ; then
-    if [ -f "${target}/.github/workflows/build_cmake.yml" ] ; then
-      # Ad-hoc fix for CI build until 2021.6 is released
-      sed -i -e 's/windows-latest/windows-2019/' "${target}/.github/workflows/build_cmake.yml"
-    fi
-  fi
-
-  # Update the proxy version if needed
-  shared_gmx_proxy_version=$(grep '^#define' "${source}/gromacs/src/colvarproxy_gromacs_version.h" | cut -d' ' -f 3)
-
-  patch_gmx_proxy_version=$(grep '^#define' "${target_folder}/colvarproxy_gromacs_version.h" | cut -d' ' -f 3)
-
-  if [ ${shared_gmx_proxy_version} \> ${patch_gmx_proxy_version} ] ; then
-    condcopy ${source}/gromacs/src/colvarproxy_gromacs_version.h \
-      "${target}/src/gromacs/colvars/colvarproxy_gromacs_version.h"
-  fi
-
-  exit 0
-fi
 
 # Update GROMACS tree (MDModules interface-ready version)
-if [ ${code} = "GROMACS-DEV" ]
+if [ ${code} = "GROMACS" ]
 then
 
-  copy_lepton ${target}/src/external/ || exit 1
-
   target_folder=${target}/src/external/colvars
   patch_opts="-p1 --forward -s"
 
-  echo ""
-  if [ -d ${target_folder} ]
-  then
-    echo "${target} source tree seems to have already been patched."
-    echo "Updating to the current Colvars sources."
-  else
-    mkdir ${target_folder}
-  fi
+  mkdir -p ${target_folder}
 
   # Copy library files and proxy files to the "src/external/colvars" folder
   for src in ${source}/src/*.h ${source}/src/*.cpp
@@ -636,22 +507,29 @@ then
   done
   echo ""
 
-  # Patch CMake build recipe when applicable
-  if [ -s ${source}/gromacs/gromacs-mdmodules/gmxManageColvars.cmake.diff ] ; then
-    patch -p1 -N -d ${target} < ${source}/gromacs/gromacs-mdmodules/gmxManageColvars.cmake.diff
+  # Patch CMake build recipes when applicable
+  if [ -s ${source}/gromacs/gmxManageColvars.cmake.diff ] ; then
+    patch ${patch_opts} -d ${target} < ${source}/gromacs/gmxManageColvars.cmake.diff || true
   fi
-  if [ -s ${source}/gromacs/gromacs-mdmodules/CMakeLists1.txt.diff ] ; then
-    patch -p1 -N -d ${target} < ${source}/gromacs/gromacs-mdmodules/CMakeLists1.txt.diff
+  if [ -s ${source}/gromacs/CMakeLists.txt.diff ] ; then
+    patch ${patch_opts} -d ${target} < ${source}/gromacs/CMakeLists.txt.diff || true
   fi
-  if [ -s ${source}/gromacs/gromacs-mdmodules/CMakeLists2.txt.diff ] ; then
-    patch -p1 -N -d ${target} < ${source}/gromacs/gromacs-mdmodules/CMakeLists2.txt.diff
+  if [ -s ${source}/gromacs/CMakeLists.txt.diff ] ; then
+    patch ${patch_opts} -d ${target} < ${source}/gromacs/CMakeLists.txt.diff || true
   fi
-  if [ -s ${source}/gromacs/cmake/gmxManageLepton.cmake ] ; then
+
+  if [ "x${UPDATE_LEPTON}" == "xyes" ] ; then
+    echo -n "(note: adding/updating Lepton)"
+    copy_lepton ${target}/src/external/ || exit 1
+    if [ -s ${source}/gromacs/CMakeLists.txt.Lepton.diff ] ; then
+      patch ${patch_opts} -d ${target} < ${source}/gromacs/CMakeLists.txt.Lepton.diff || true
+    fi
     condcopy ${source}/gromacs/cmake/gmxManageLepton.cmake "${target}/cmake/gmxManageLepton.cmake"
   fi
+
   echo
 
-  # Copy MDModules files to the "src/gromacs/applied_forces/colvars" folder
+  # Copy MDModules files to the "src/gromacs/src/applied_forces/colvars" folder
   target_folder=${target}/src/gromacs/applied_forces/colvars
   if [ -d ${target_folder} ]
   then
@@ -662,15 +540,15 @@ then
     mkdir -p ${target_folder}/tests/refdata
   fi
   condcopy gromacs/src/colvarproxy_gromacs_version.h "${target_folder}/colvarproxy_gromacs_version.h"
-  for src in ${source}/gromacs/gromacs-mdmodules/applied_forces/colvars/*.* ; do
+  for src in ${source}/gromacs/src/applied_forces/colvars/*.* ; do
     tgt=$(basename ${src})
     condcopy "${src}" "${target_folder}/${tgt}"
   done
-  for src in ${source}/gromacs/gromacs-mdmodules/applied_forces/colvars/tests/*.* ; do
+  for src in ${source}/gromacs/src/applied_forces/colvars/tests/*.* ; do
     tgt=$(basename ${src})
     condcopy "${src}" "${target_folder}/tests/${tgt}"
   done
-  for src in ${source}/gromacs/gromacs-mdmodules/applied_forces/colvars/tests/refdata/*.* ; do
+  for src in ${source}/gromacs/src/applied_forces/colvars/tests/refdata/*.* ; do
     tgt=$(basename ${src})
     condcopy "${src}" "${target_folder}/tests/refdata/${tgt}"
   done
@@ -678,8 +556,8 @@ then
   echo ""
 
   # Apply patch for Gromacs files
-  if [ -f ${source}/gromacs/gromacs-mdmodules.patch ] ; then
-    patch ${patch_opts} -d ${target} < ${source}/gromacs/gromacs-mdmodules.patch
+  if [ -s ${source}/gromacs/gromacs-mdmodules.patch ] ; then
+    patch ${patch_opts} -d ${target} < ${source}/gromacs/gromacs-mdmodules.patch || true
   fi
   ret_val=$?
   if [ $ret_val -ne 0 ]
diff --git a/vmd/src/colvarproxy_vmd_version.h b/vmd/src/colvarproxy_vmd_version.h
index 21077698c..98fd8f2b4 100644
--- a/vmd/src/colvarproxy_vmd_version.h
+++ b/vmd/src/colvarproxy_vmd_version.h
@@ -1,3 +1,3 @@
 #ifndef COLVARPROXY_VERSION
-#define COLVARPROXY_VERSION "2023-12-05"
+#define COLVARPROXY_VERSION "2024-10-05"
 #endif
diff --git a/vmd/src/colvars_files.pl b/vmd/src/colvars_files.pl
index 83693d60a..d362c72f9 100644
--- a/vmd/src/colvars_files.pl
+++ b/vmd/src/colvars_files.pl
@@ -20,9 +20,11 @@
                     'colvarbias_meta.C',
                     'colvarbias_restraint.C',
                     'colvarbias_histogram_reweight_amd.C',
+                    'colvarbias_opes.C',
                     'colvar.C',
                     'colvarcomp_neuralnetwork.C',
                     'colvar_neuralnetworkcompute.C',
+                    'colvarcomp_torchann.C',
                     'colvarcomp.C',
                     'colvarcomp_alchlambda.C',
                     'colvarcomp_angles.C',
@@ -42,10 +44,10 @@
                     'colvarproxy.C',
                     'colvarproxy_io.C',
                     'colvarproxy_replicas.C',
-                    'colvarproxy_volmaps.C',
                     'colvarproxy_system.C',
                     'colvarproxy_tcl.C',
                     'colvarproxy_vmd.C',
+                    'colvarproxy_volmaps.C',
                     'colvarscript.C',
                     'colvarscript_commands.C',
                     'colvarscript_commands_bias.C',
@@ -68,7 +70,9 @@
                     'colvarbias_histogram_reweight_amd.h',
                     'colvarbias_meta.h',
                     'colvarbias_restraint.h',
+                    'colvarbias_opes.h',
                     'colvarcomp.h',
+                    'colvarcomp_torchann.h',
                     'colvardeps.h',
                     'colvargrid.h',
                     'colvargrid_def.h',
@@ -80,6 +84,7 @@
                     'colvarparse.h',
                     'colvarproxy.h',
                     'colvarproxy_io.h',
+                    'colvarproxy_replicas.h',
                     'colvarproxy_system.h',
                     'colvarproxy_tcl.h',
                     'colvarproxy_vmd.h',