From 66ba18fc29ce0ec83142f2b5a044ca15d2aaccaa Mon Sep 17 00:00:00 2001 From: Carlo Camilloni Date: Tue, 28 Nov 2023 13:57:21 +0100 Subject: [PATCH 01/25] test intel CI --- .github/workflows/linuxWF.yml | 11 +++++++---- 1 file changed, 7 insertions(+), 4 deletions(-) diff --git a/.github/workflows/linuxWF.yml b/.github/workflows/linuxWF.yml index 0811812765..36d92ea419 100644 --- a/.github/workflows/linuxWF.yml +++ b/.github/workflows/linuxWF.yml @@ -26,7 +26,7 @@ jobs: - -debug-mpi- # temporarily commented out # see https://github.com/plumed/plumed2/issues/976 -# - -intel- + - -intel- steps: - uses: actions/checkout@v3 - uses: actions/cache@v3 @@ -113,9 +113,12 @@ jobs: # install INTEL at last since it modifies CC and CXX if: contains( matrix.variant, '-intel-' ) run: | - wget https://apt.repos.intel.com/intel-gpg-keys/GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB - sudo apt-key add GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB - rm GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB + wget https://apt.repos.intel.com/intel-gpg-keys/GPG-PUB-KEY-INTEL-SW-PRODUCTS.PUB + sudo apt-key add GPG-PUB-KEY-INTEL-SW-PRODUCTS.PUB + rm GPG-PUB-KEY-INTEL-SW-PRODUCTS.PUB + #wget https://apt.repos.intel.com/intel-gpg-keys/GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB + #sudo apt-key add GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB + #rm GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB echo "deb https://apt.repos.intel.com/oneapi all main" | sudo tee /etc/apt/sources.list.d/oneAPI.list sudo apt-get update sudo apt-get install intel-oneapi-compiler-dpcpp-cpp-and-cpp-classic intel-oneapi-mkl intel-oneapi-mkl-devel intel-oneapi-compiler-fortran From f48281e51fa324649ddb854985e69dd052aa7e80 Mon Sep 17 00:00:00 2001 From: Carlo Camilloni Date: Tue, 28 Nov 2023 14:09:55 +0100 Subject: [PATCH 02/25] switch to the new default intel compilers --- .github/workflows/linuxWF.yml | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/.github/workflows/linuxWF.yml b/.github/workflows/linuxWF.yml index 36d92ea419..4e442f288a 100644 --- a/.github/workflows/linuxWF.yml +++ b/.github/workflows/linuxWF.yml @@ -124,9 +124,9 @@ jobs: sudo apt-get install intel-oneapi-compiler-dpcpp-cpp-and-cpp-classic intel-oneapi-mkl intel-oneapi-mkl-devel intel-oneapi-compiler-fortran source /opt/intel/oneapi/setvars.sh printenv >> $GITHUB_ENV - echo "CXX=icpc" >> $GITHUB_ENV - echo "CC=icc" >> $GITHUB_ENV - echo "FC=ifort" >> $GITHUB_ENV + echo "CXX=icpx" >> $GITHUB_ENV + echo "CC=icpx" >> $GITHUB_ENV + echo "FC=ifx" >> $GITHUB_ENV - name: Install MPI # install MPI at last since it modifies CC and CXX if: contains( matrix.variant, '-mpi-' ) From 0a2e4c4f28b026ecf82c99f130453284e47ed3cd Mon Sep 17 00:00:00 2001 From: Carlo Camilloni Date: Tue, 28 Nov 2023 14:11:29 +0100 Subject: [PATCH 03/25] fix for CC --- .github/workflows/linuxWF.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/linuxWF.yml b/.github/workflows/linuxWF.yml index 4e442f288a..b3f401c480 100644 --- a/.github/workflows/linuxWF.yml +++ b/.github/workflows/linuxWF.yml @@ -125,7 +125,7 @@ jobs: source /opt/intel/oneapi/setvars.sh printenv >> $GITHUB_ENV echo "CXX=icpx" >> $GITHUB_ENV - echo "CC=icpx" >> $GITHUB_ENV + echo "CC=icx" >> $GITHUB_ENV echo "FC=ifx" >> $GITHUB_ENV - name: Install MPI # install MPI at last since it modifies CC and CXX From e347a0476b107337b4b4deb82f69aa70afa342f5 Mon Sep 17 00:00:00 2001 From: Carlo Camilloni Date: Wed, 29 Nov 2023 11:00:08 +0100 Subject: [PATCH 04/25] decrease accuracy of rc-cs2backbone regtest --- regtest/isdb/rt-cs2backbone/forces.reference | 2 +- regtest/isdb/rt-cs2backbone/plumed.dat | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/regtest/isdb/rt-cs2backbone/forces.reference b/regtest/isdb/rt-cs2backbone/forces.reference index 936aa6127f..62ff6ca4d8 100644 --- a/regtest/isdb/rt-cs2backbone/forces.reference +++ b/regtest/isdb/rt-cs2backbone/forces.reference @@ -1,2 +1,2 @@ #! 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9.848342 -16.121849 5.884736 0.368541 -8.258636 -2.312756 10.562160 5.092137 -6.083998 -3.000896 -4.537193 4.975277 5.620838 -9.617966 -0.425067 -8.248799 7.685726 6.660937 7.854715 -6.786648 -3.959941 -2.599306 9.050568 0.298381 3.324953 5.815884 1.886682 -3.075595 -4.929268 -1.222452 -7.069336 2.989916 1.539290 -4.177340 -3.469991 4.487127 -7.123127 -4.106738 8.958679 5.897949 4.513276 -3.353999 3.473637 -1.258260 -9.074852 1.712492 2.066859 -7.359534 1.796148 -2.788232 -4.869797 5.975593 2.536839 -2.013592 5.965450 1.901246 0.842778 -8.919415 -13.051404 -1.656088 -3.820835 10.893751 -2.262804 2.701539 -6.362823 -1.911446 1.206820 -8.556007 12.027610 -20.168145 -9.689420 -6.560738 -7.879856 -5.500684 14.589974 2.768601 -8.299996 -2.039310 5.766062 9.403017 0.564404 0.093015 4.158543 -3.295932 -4.565879 -6.046029 -5.050526 0.679431 6.111064 1.897968 -5.711516 -3.102202 -2.382423 -1.934228 0.412284 -10.387548 9.407375 -3.873042 5.849298 -1.279343 -3.248333 -0.059424 -6.817622 6.183277 9.261118 -7.248313 8.081784 -13.016536 -2.556245 7.062747 1.668639 -6.036458 6.935480 -3.091267 12.079511 -1.087766 -4.541921 -0.163220 1.755390 5.104527 -4.406865 -2.516969 0.051672 -6.618638 -6.700269 -12.196840 2.568091 -5.346335 3.411973 1.016986 2.214663 -2.392808 11.538230 -1.858311 -2.290076 11.491056 -2.996134 -6.024921 -8.466552 5.139414 0.384590 0.877911 4.595972 14.632120 5.452962 4.043739 diff --git a/regtest/isdb/rt-cs2backbone/plumed.dat b/regtest/isdb/rt-cs2backbone/plumed.dat index 185611d085..6d2765a46a 100644 --- a/regtest/isdb/rt-cs2backbone/plumed.dat +++ b/regtest/isdb/rt-cs2backbone/plumed.dat @@ -7,7 +7,7 @@ ste: STATS ARG=ens.* PARARG=(cs\.expca-.*),(cs\.expcb-.*),(cs\.exphn-.*),(cs\.ex RESTRAINT ARG=st.sqdevsum,ste.corr AT=0,1 KAPPA=0,0 SLOPE=1,1 -DUMPFORCES ARG=(cs\.ca-.*),(cs\.cb-.*),(cs\.hn-.*),(cs\.nh-.*) FILE=forces +DUMPFORCES ARG=(cs\.ca-.*),(cs\.cb-.*),(cs\.hn-.*),(cs\.nh-.*) FILE=forces FMT=%10.6f csa: CS2BACKBONE ATOMS=1-2612 DATADIR=../data/ TEMPLATE=template.pdb NEIGH_FREQ=1 NOPBC CAMSHIFT RESTRAINT ARG=csa AT=0 KAPPA=0 SLOPE=1.0 From 272ff40f56a96d43906d9413dc696e71129c9ae7 Mon Sep 17 00:00:00 2001 From: Carlo Camilloni Date: Wed, 29 Nov 2023 14:40:07 +0100 Subject: [PATCH 05/25] reduced precision of ves regtests --- .../rt-bf-combined/bf.derivs.data.reference | 600 ++++++++--------- .../bf.targetdist-averages.data.reference | 22 +- .../rt-bf-combined/bf.values.data.reference | 600 ++++++++--------- .../rt-bf-combined/bf2.derivs.data.reference | 602 +++++++++--------- .../bf2.targetdist-averages.data.reference | 64 +- .../rt-bf-combined/bf2.values.data.reference | 602 +++++++++--------- regtest/ves/rt-bf-combined/plumed.dat | 4 +- .../bf.derivs-outside.data.reference | 34 +- .../rt-bf-legendre/bf.derivs.data.reference | 602 +++++++++--------- .../bf.targetdist-averages.data.reference | 46 +- .../rt-bf-legendre/bf.values.data.reference | 602 +++++++++--------- .../rt-bf-legendre/bf2.derivs.data.reference | 602 +++++++++--------- .../bf2.targetdist-averages.data.reference | 42 +- .../bf2.uniform-numerical.data.reference | 18 +- .../rt-bf-legendre/bf2.values.data.reference | 602 +++++++++--------- regtest/ves/rt-bf-legendre/plumed.dat | 4 +- 16 files changed, 2523 insertions(+), 2523 deletions(-) diff --git a/regtest/ves/rt-bf-combined/bf.derivs.data.reference b/regtest/ves/rt-bf-combined/bf.derivs.data.reference index f8028be14e..6cd44d92ed 100644 --- a/regtest/ves/rt-bf-combined/bf.derivs.data.reference +++ b/regtest/ves/rt-bf-combined/bf.derivs.data.reference @@ -4,303 +4,303 @@ #! SET max 4.0 #! SET nbins 300 #! 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-6.39585 7.46958 -0.77921 1.52145 -2.19073 2.75300 -3.17700 3.43518 -3.50442 3.36670 -3.00966 2.42701 + 3.86667 0.00000 -0.08210 0.32659 -0.72810 1.27780 -1.96350 2.76987 -3.67874 4.66932 -5.71860 6.80175 -0.78110 1.53647 -2.24087 2.86999 -3.40087 3.81240 -4.08565 4.20427 -4.15481 3.92699 + 3.89333 0.00000 -0.06572 0.26196 -0.58596 1.03317 -1.59725 2.27021 -3.04243 3.90279 -4.83878 5.83665 -0.78264 1.54880 -2.28217 2.96685 -3.58748 4.12950 -4.57922 4.92409 -5.15278 5.25534 + 3.92000 0.00000 -0.04932 0.19687 -0.44151 0.78128 -1.21351 1.73475 -2.34084 3.02695 -3.78754 4.61645 -0.78385 1.55841 -2.31446 3.04289 -3.73479 4.38147 -4.97455 5.50600 -5.96820 6.35400 + 3.94667 0.00000 -0.03289 0.13144 -0.29531 0.52392 -0.81647 1.17192 -1.58904 2.06633 -2.60212 3.19450 -0.78471 1.56529 -2.33762 3.09760 -3.84118 4.56434 -5.26314 5.93369 -6.57220 7.17497 + 3.97333 0.00000 -0.01645 0.06578 -0.14795 0.26288 -0.41048 0.59062 -0.80313 1.04784 -1.32452 1.63293 -0.78523 1.56942 -2.35155 3.13057 -3.90548 4.67523 -5.43881 6.19520 -6.94338 7.68235 diff --git a/regtest/ves/rt-bf-combined/bf.targetdist-averages.data.reference b/regtest/ves/rt-bf-combined/bf.targetdist-averages.data.reference index 525d83f208..ab14ccd9c9 100644 --- a/regtest/ves/rt-bf-combined/bf.targetdist-averages.data.reference +++ b/regtest/ves/rt-bf-combined/bf.targetdist-averages.data.reference @@ -33,9 +33,9 @@ #! SET ncoeffs_total 21 #! SET shape_arg 21 0 1.000000 0 1 - 1 0.000000 1 cos(1*s) + 1 -0.000000 1 cos(1*s) 2 0.000000 2 cos(2*s) - 3 0.000000 3 cos(3*s) + 3 -0.000000 3 cos(3*s) 4 0.000000 4 cos(4*s) 5 -0.000000 5 cos(5*s) 6 0.000000 6 cos(6*s) @@ -47,8 +47,8 @@ 12 0.000000 12 sin(2*s) 13 0.000000 13 sin(3*s) 14 -0.000000 14 sin(4*s) - 15 0.000000 15 sin(5*s) - 16 -0.000000 16 sin(6*s) + 15 -0.000000 15 sin(5*s) + 16 0.000000 16 sin(6*s) 17 0.000000 17 sin(7*s) 18 0.000000 18 sin(8*s) 19 -0.000000 19 sin(9*s) @@ -75,13 +75,13 @@ 11 -0.000000 11 sin(1*s) 12 -0.000000 12 sin(2*s) 13 0.000000 13 sin(3*s) - 14 0.000000 14 sin(4*s) - 15 0.000000 15 sin(5*s) - 16 -0.000000 16 sin(6*s) - 17 0.000000 17 sin(7*s) - 18 0.000000 18 sin(8*s) - 19 0.000000 19 sin(9*s) - 20 0.000000 20 sin(10*s) + 14 -0.000000 14 sin(4*s) + 15 -0.000000 15 sin(5*s) + 16 0.000000 16 sin(6*s) + 17 -0.000000 17 sin(7*s) + 18 -0.000000 18 sin(8*s) + 19 -0.000000 19 sin(9*s) + 20 -0.000000 20 sin(10*s) #!------------------- diff --git a/regtest/ves/rt-bf-combined/bf.values.data.reference b/regtest/ves/rt-bf-combined/bf.values.data.reference index 678d528a39..a2216eb92e 100644 --- a/regtest/ves/rt-bf-combined/bf.values.data.reference +++ b/regtest/ves/rt-bf-combined/bf.values.data.reference @@ -4,303 +4,303 @@ #! SET max 4.0 #! SET nbins 300 #! SET periodic true - -4.000000 1.000000 -1.000000 1.000000 -1.000000 1.000000 -1.000000 1.000000 -1.000000 1.000000 -1.000000 1.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 - -3.973333 1.000000 -0.999781 0.999123 -0.998027 0.996493 -0.994522 0.992115 -0.989272 0.985996 -0.982287 0.978148 -0.020942 0.041876 -0.062791 0.083678 -0.104528 0.125333 -0.146083 0.166769 -0.187381 0.207912 - -3.946667 1.000000 -0.999123 0.996493 -0.992115 0.985996 -0.978148 0.968583 -0.957319 0.944376 -0.929776 0.913545 -0.041876 0.083678 -0.125333 0.166769 -0.207912 0.248690 -0.289032 0.328867 -0.368125 0.406737 - -3.920000 1.000000 -0.998027 0.992115 -0.982287 0.968583 -0.951057 0.929776 -0.904827 0.876307 -0.844328 0.809017 -0.062791 0.125333 -0.187381 0.248690 -0.309017 0.368125 -0.425779 0.481754 -0.535827 0.587785 - -3.893333 1.000000 -0.996493 0.985996 -0.968583 0.944376 -0.913545 0.876307 -0.832921 0.783693 -0.728969 0.669131 -0.083678 0.166769 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-3.90548 4.67523 -5.43881 6.19520 -6.94338 7.68235 0.25000 0.74500 1.47508 2.42558 3.57732 4.90694 6.38729 7.98786 9.67535 11.41417 + 4.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 diff --git a/regtest/ves/rt-bf-combined/bf2.targetdist-averages.data.reference b/regtest/ves/rt-bf-combined/bf2.targetdist-averages.data.reference index 760c759a42..4d588da9e0 100644 --- a/regtest/ves/rt-bf-combined/bf2.targetdist-averages.data.reference +++ b/regtest/ves/rt-bf-combined/bf2.targetdist-averages.data.reference @@ -43,36 +43,36 @@ #! SET ncoeffs_total 31 #! SET shape_arg 31 0 1.000000 0 1 - 1 -0.000000 1 cos(1*s) - 2 0.000000 2 cos(2*s) - 3 0.000000 3 cos(3*s) - 4 0.000000 4 cos(4*s) - 5 -0.000000 5 cos(5*s) - 6 0.000000 6 cos(6*s) - 7 -0.000000 7 cos(7*s) - 8 0.000000 8 cos(8*s) - 9 -0.000000 9 cos(9*s) - 10 0.000000 10 cos(10*s) + 1 0.001669 1 cos(1*s) + 2 -0.001669 2 cos(2*s) + 3 0.001669 3 cos(3*s) + 4 -0.001669 4 cos(4*s) + 5 0.001669 5 cos(5*s) + 6 -0.001669 6 cos(6*s) + 7 0.001669 7 cos(7*s) + 8 -0.001669 8 cos(8*s) + 9 0.001669 9 cos(9*s) + 10 -0.001669 10 cos(10*s) 11 -0.000000 11 sin(1*s) - 12 0.000000 12 sin(2*s) - 13 -0.000000 13 sin(3*s) + 12 -0.000000 12 sin(2*s) + 13 0.000000 13 sin(3*s) 14 0.000000 14 sin(4*s) 15 -0.000000 15 sin(5*s) 16 -0.000000 16 sin(6*s) 17 0.000000 17 sin(7*s) - 18 0.000000 18 sin(8*s) + 18 -0.000000 18 sin(8*s) 19 -0.000000 19 sin(9*s) 20 0.000000 20 sin(10*s) - 21 0.000000 21 L1(s) - 22 0.000011 22 L2(s) - 23 0.000000 23 L3(s) - 24 0.000037 24 L4(s) - 25 0.000000 25 L5(s) - 26 0.000078 26 L6(s) - 27 0.000000 27 L7(s) - 28 0.000133 28 L8(s) - 29 0.000000 29 L9(s) - 30 0.000204 30 L10(s) + 21 -0.001669 21 L1(s) + 22 -0.001658 22 L2(s) + 23 -0.001669 23 L3(s) + 24 -0.001632 24 L4(s) + 25 -0.001669 25 L5(s) + 26 -0.001592 26 L6(s) + 27 -0.001669 27 L7(s) + 28 -0.001536 28 L8(s) + 29 -0.001669 29 L9(s) + 30 -0.001465 30 L10(s) #!------------------- @@ -95,18 +95,18 @@ 11 -0.000000 11 sin(1*s) 12 -0.000000 12 sin(2*s) 13 0.000000 13 sin(3*s) - 14 0.000000 14 sin(4*s) - 15 0.000000 15 sin(5*s) - 16 -0.000000 16 sin(6*s) - 17 0.000000 17 sin(7*s) - 18 0.000000 18 sin(8*s) - 19 0.000000 19 sin(9*s) - 20 0.000000 20 sin(10*s) + 14 -0.000000 14 sin(4*s) + 15 -0.000000 15 sin(5*s) + 16 0.000000 16 sin(6*s) + 17 -0.000000 17 sin(7*s) + 18 -0.000000 18 sin(8*s) + 19 -0.000000 19 sin(9*s) + 20 -0.000000 20 sin(10*s) 21 0.000000 21 L1(s) 22 -0.476563 22 L2(s) - 23 -0.000000 23 L3(s) + 23 0.000000 23 L3(s) 24 0.319611 24 L4(s) - 25 0.000000 25 L5(s) + 25 -0.000000 25 L5(s) 26 -0.223554 26 L6(s) 27 -0.000000 27 L7(s) 28 0.154228 28 L8(s) diff --git a/regtest/ves/rt-bf-combined/bf2.values.data.reference b/regtest/ves/rt-bf-combined/bf2.values.data.reference index 602ca80365..5b389edf5e 100644 --- a/regtest/ves/rt-bf-combined/bf2.values.data.reference +++ b/regtest/ves/rt-bf-combined/bf2.values.data.reference @@ -4,304 +4,304 @@ #! SET max 4.0 #! SET nbins 301 #! 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c2e2104dc5..ff202fc7a1 100644 --- a/regtest/ves/rt-bf-combined/plumed.dat +++ b/regtest/ves/rt-bf-combined/plumed.dat @@ -47,7 +47,7 @@ VES_OUTPUT_BASISFUNCTIONS ... TARGET_DISTRIBUTION3=bf_t3 TARGET_DISTRIBUTION4=bf_t4 TARGET_DISTRIBUTION5=bf_t5 - FORMAT_VALUES_DERIVS=%13.6f + FORMAT_VALUES_DERIVS=%13.5f FORMAT_TARGETDIST_AVERAGES=%13.6f ... VES_OUTPUT_BASISFUNCTIONS @@ -72,7 +72,7 @@ VES_OUTPUT_BASISFUNCTIONS ... TARGET_DISTRIBUTION3=bf2_t3 TARGET_DISTRIBUTION4=bf2_t4 TARGET_DISTRIBUTION5=bf2_t5 - FORMAT_VALUES_DERIVS=%13.6f + FORMAT_VALUES_DERIVS=%13.5f FORMAT_TARGETDIST_AVERAGES=%13.6f ... VES_OUTPUT_BASISFUNCTIONS diff --git a/regtest/ves/rt-bf-legendre/bf.derivs-outside.data.reference b/regtest/ves/rt-bf-legendre/bf.derivs-outside.data.reference index a357a58b57..5dfae21eb4 100644 --- a/regtest/ves/rt-bf-legendre/bf.derivs-outside.data.reference +++ b/regtest/ves/rt-bf-legendre/bf.derivs-outside.data.reference @@ -46,11 +46,11 @@ -4.02500 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -4.00000 0.00000 0.25000 -0.75000 1.50000 -2.50000 3.75000 -5.25000 7.00000 -9.00000 11.25000 -13.75000 16.50000 -19.50000 22.75000 -26.25000 30.00000 -34.00000 38.25000 -42.75000 47.50000 -52.50000 -3.97500 0.00000 0.25000 -0.74531 1.47664 -2.43020 3.58798 -4.92798 6.42458 -8.04894 9.76944 -11.55221 13.36163 -15.16093 16.91277 -18.57982 20.12540 -21.51407 22.71221 -23.68856 24.41483 -24.86611 - -3.95000 0.00000 0.25000 -0.74063 1.45342 -2.36142 3.43000 -4.61798 5.87888 -7.16244 8.41619 -9.58716 10.62356 -11.47651 12.10168 -12.46076 12.52284 -12.26556 11.67597 -10.75122 9.49885 -7.93684 + -3.95000 0.00000 0.25000 -0.74062 1.45342 -2.36142 3.43000 -4.61798 5.87888 -7.16244 8.41619 -9.58716 10.62356 -11.47651 12.10168 -12.46076 12.52284 -12.26556 11.67597 -10.75122 9.49885 -7.93684 -3.92500 0.00000 0.25000 -0.73594 1.43035 -2.29365 3.27601 -4.31971 5.36187 -6.33748 7.18254 -7.83717 8.24869 -8.37423 8.18311 -7.65862 6.79921 -5.61904 4.14781 -2.42991 0.52293 1.50455 -3.90000 0.00000 0.25000 -0.73125 1.40742 -2.22688 3.12595 -4.03290 4.87257 -5.57115 6.06109 -6.28557 6.20252 -5.78769 5.03684 -3.96672 2.61473 -1.03752 -0.69177 2.48717 -4.25450 5.89653 -3.87500 0.00000 0.25000 -0.72656 1.38464 -2.16112 2.97976 -3.75728 4.40998 -4.86061 5.04480 -4.91663 4.45299 -3.65625 2.55507 -1.20335 -0.32282 1.92988 -3.51300 4.96322 -6.17519 7.05484 - 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2.03424 2.61423 2.61835 2.01273 0.90700 + 3.57333 0.00000 0.25000 0.67000 1.12133 1.44402 1.50082 1.21679 0.60420 -0.23401 -1.12394 -1.85967 -2.25240 -2.17848 -1.61429 -0.64908 0.52849 1.66806 2.51189 2.85372 2.58883 1.74319 + 3.60000 0.00000 0.25000 0.67500 1.14375 1.50188 1.61161 1.38874 0.82783 0.00939 -0.91334 -1.74578 -2.29485 -2.41401 -2.04017 -1.21386 -0.07707 1.15143 2.21922 2.89293 3.00941 2.51430 + 3.62667 0.00000 0.25000 0.68000 1.16633 1.56078 1.72607 1.57000 1.07043 0.28540 -0.65435 -1.56959 -2.26872 -2.58866 -2.43191 -1.79168 -0.75934 0.48830 1.71992 2.69349 3.20439 3.12830 + 3.65333 0.00000 0.25000 0.68500 1.18908 1.62074 1.84426 1.76084 1.33288 0.59625 -0.34228 -1.32245 -2.15997 -2.68220 -2.76367 -2.35395 -1.49237 -0.30605 1.00912 2.22159 3.10565 3.48376 + 3.68000 0.00000 0.25000 0.69000 1.21200 1.68176 1.96624 1.96156 1.61610 0.94424 0.02788 -0.99502 -1.95303 -2.67145 -3.00450 -2.86396 -2.23878 -1.20177 0.09834 1.45873 2.65481 3.47790 + 3.70667 0.00000 0.25000 0.69500 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2.44585 1.33248 0.01529 -1.40450 -2.80933 -4.07557 -5.08472 -5.73449 -5.94885 -5.68607 + 3.86667 0.00000 0.25000 0.72500 1.37708 2.13942 2.93189 3.66784 4.26155 4.63569 4.72823 4.49832 3.93054 3.03720 1.85849 0.46045 -1.06924 -2.62725 -4.10202 -5.38202 -6.36437 -6.96296 + 3.89333 0.00000 0.25000 0.73000 1.40133 2.20925 3.08659 3.95832 4.74664 5.37633 5.78008 5.90329 5.70824 5.17718 4.31424 3.14598 1.72050 0.10516 -1.61692 -3.35152 -4.99878 -6.45912 + 3.92000 0.00000 0.25000 0.73500 1.42575 2.28022 3.24569 4.26144 5.26183 6.17962 6.94950 7.51150 7.81422 7.81768 7.49569 6.83758 5.84918 4.55313 2.98825 1.20828 -0.72025 -2.72071 + 3.94667 0.00000 0.25000 0.74000 1.45033 2.35232 3.40924 4.57754 5.80831 7.04895 8.24496 9.34178 10.28670 11.03075 11.53039 11.74917 11.65907 11.24169 10.48908 9.40426 8.00142 6.30577 + 3.97333 0.00000 0.25000 0.74500 1.47508 2.42558 3.57732 4.90694 6.38729 7.98786 9.67535 11.41417 13.16706 14.89577 16.56166 18.12637 19.55253 20.80438 21.84841 22.65398 23.19385 23.44475 + 4.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 diff --git a/regtest/ves/rt-bf-legendre/bf.targetdist-averages.data.reference b/regtest/ves/rt-bf-legendre/bf.targetdist-averages.data.reference index 01f1909fc3..700ea4c89d 100644 --- a/regtest/ves/rt-bf-legendre/bf.targetdist-averages.data.reference +++ b/regtest/ves/rt-bf-legendre/bf.targetdist-averages.data.reference @@ -33,26 +33,26 @@ #! SET ncoeffs_total 21 #! SET shape_arg 21 0 1.000000 0 L0(s) - 1 0.000000 1 L1(s) - 2 0.000011 2 L2(s) - 3 0.000000 3 L3(s) - 4 0.000037 4 L4(s) - 5 0.000000 5 L5(s) - 6 0.000078 6 L6(s) - 7 0.000000 7 L7(s) - 8 0.000133 8 L8(s) - 9 0.000000 9 L9(s) - 10 0.000204 10 L10(s) - 11 0.000000 11 L11(s) - 12 0.000289 12 L12(s) - 13 0.000000 13 L13(s) - 14 0.000388 14 L14(s) - 15 0.000000 15 L15(s) - 16 0.000503 16 L16(s) - 17 0.000000 17 L17(s) - 18 0.000631 18 L18(s) - 19 0.000000 19 L19(s) - 20 0.000774 20 L20(s) + 1 -0.001669 1 L1(s) + 2 -0.001658 2 L2(s) + 3 -0.001669 3 L3(s) + 4 -0.001632 4 L4(s) + 5 -0.001669 5 L5(s) + 6 -0.001592 6 L6(s) + 7 -0.001669 7 L7(s) + 8 -0.001536 8 L8(s) + 9 -0.001669 9 L9(s) + 10 -0.001465 10 L10(s) + 11 -0.001669 11 L11(s) + 12 -0.001380 12 L12(s) + 13 -0.001669 13 L13(s) + 14 -0.001280 14 L14(s) + 15 -0.001669 15 L15(s) + 16 -0.001166 16 L16(s) + 17 -0.001669 17 L17(s) + 18 -0.001037 18 L18(s) + 19 -0.001669 19 L19(s) + 20 -0.000895 20 L20(s) #!------------------- @@ -64,9 +64,9 @@ 0 1.000000 0 L0(s) 1 0.000000 1 L1(s) 2 -0.476563 2 L2(s) - 3 -0.000000 3 L3(s) + 3 0.000000 3 L3(s) 4 0.319611 4 L4(s) - 5 0.000000 5 L5(s) + 5 -0.000000 5 L5(s) 6 -0.223554 6 L6(s) 7 -0.000000 7 L7(s) 8 0.154228 8 L8(s) @@ -80,7 +80,7 @@ 16 0.023408 16 L16(s) 17 -0.000000 17 L17(s) 18 -0.012979 18 L18(s) - 19 0.000000 19 L19(s) + 19 -0.000000 19 L19(s) 20 0.006854 20 L20(s) #!------------------- diff --git a/regtest/ves/rt-bf-legendre/bf.values.data.reference b/regtest/ves/rt-bf-legendre/bf.values.data.reference index fd9b1294db..96b81d2c95 100644 --- a/regtest/ves/rt-bf-legendre/bf.values.data.reference +++ b/regtest/ves/rt-bf-legendre/bf.values.data.reference @@ -4,304 +4,304 @@ #! SET max 4.0 #! SET nbins 301 #! 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0.75333 0.00000 0.25000 0.61000 0.86533 0.82888 0.43518 -0.21597 -0.88830 -1.30136 -1.24984 -0.70007 0.17911 1.06830 1.61614 1.57956 0.92960 -0.12231 -1.19287 -1.86797 -1.86383 -1.14533 + 0.78000 0.00000 0.25000 0.61500 0.88575 0.87474 0.50670 -0.13560 -0.83206 -1.30708 -1.34152 -0.87001 -0.02248 0.91055 1.57988 1.71007 1.21194 0.22976 -0.89910 -1.76117 -2.01950 -1.54527 + 0.80667 0.00000 0.25000 0.62000 0.90633 0.92155 0.58117 -0.04891 -0.76564 -1.30037 -1.42297 -1.03850 -0.23756 0.72228 1.50129 1.79976 1.47335 0.59739 -0.54689 -1.56331 -2.07919 -1.88248 + 0.83333 0.00000 0.25000 0.62500 0.92708 0.96933 0.65864 0.04431 -0.68841 -1.27994 -1.49210 -1.20284 -0.46365 0.50431 1.37782 1.84159 1.70270 0.96806 -0.14526 -1.27423 -2.02938 -2.13001 + 0.86000 0.00000 0.25000 0.63000 0.94800 1.01808 0.73917 0.14429 -0.59975 -1.24446 -1.54664 -1.35998 -0.69769 0.25821 1.20770 1.82890 1.88832 1.32730 0.29320 -0.89831 -1.86057 -2.26243 + 0.88667 0.00000 0.25000 0.63500 0.96908 1.06781 0.82283 0.25128 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1.45108 2.25449 2.55012 2.23312 1.34767 0.08366 + 1.04667 0.00000 0.25000 0.66500 1.09908 1.38721 1.39364 1.05387 0.39868 -0.44692 -1.29059 -1.91922 -2.15393 -1.89957 -1.17550 -0.11904 1.04083 2.03424 2.61423 2.61835 2.01273 0.90700 + 1.07333 0.00000 0.25000 0.67000 1.12133 1.44402 1.50082 1.21679 0.60420 -0.23401 -1.12394 -1.85967 -2.25240 -2.17848 -1.61429 -0.64908 0.52849 1.66806 2.51189 2.85372 2.58883 1.74319 + 1.10000 0.00000 0.25000 0.67500 1.14375 1.50188 1.61161 1.38874 0.82783 0.00939 -0.91334 -1.74578 -2.29485 -2.41401 -2.04017 -1.21386 -0.07707 1.15143 2.21922 2.89293 3.00941 2.51430 + 1.12667 0.00000 0.25000 0.68000 1.16633 1.56078 1.72607 1.57000 1.07043 0.28540 -0.65435 -1.56959 -2.26872 -2.58866 -2.43191 -1.79168 -0.75934 0.48830 1.71992 2.69349 3.20439 3.12830 + 1.15333 0.00000 0.25000 0.68500 1.18908 1.62074 1.84426 1.76084 1.33288 0.59625 -0.34228 -1.32245 -2.15997 -2.68220 -2.76367 -2.35395 -1.49237 -0.30605 1.00912 2.22159 3.10565 3.48376 + 1.18000 0.00000 0.25000 0.69000 1.21200 1.68176 1.96624 1.96156 1.61610 0.94424 0.02788 -0.99502 -1.95303 -2.67145 -3.00450 -2.86396 -2.23878 -1.20177 0.09834 1.45873 2.65481 3.47790 + 1.20667 0.00000 0.25000 0.69500 1.23508 1.74386 2.09209 2.17244 1.92101 1.33179 0.46138 -0.57718 -1.63070 -2.52996 -3.11763 -3.27567 -2.94741 -2.15057 -0.97865 0.40996 1.81392 3.01873 + 1.23333 0.00000 0.25000 0.70000 1.25833 1.80704 2.22186 2.39378 2.24858 1.76141 0.96381 -0.05805 -1.17398 -2.22771 -3.05984 -3.53232 -3.55074 -3.08119 -2.15862 -0.88550 0.57969 2.04267 + 1.26000 0.00000 0.25000 0.70500 1.28175 1.87131 2.35562 2.62586 2.59978 2.23571 1.54108 0.57407 -0.56198 -1.73080 -2.78067 -3.56479 -3.96187 -3.89414 -3.34028 -2.34122 -0.99791 0.53901 + 1.28667 0.00000 0.25000 0.71000 1.30533 1.93667 2.49344 2.86900 2.97563 2.75741 2.19941 1.33178 0.22822 -1.00111 -2.22165 -3.28999 -4.07117 -4.45570 -4.37413 -3.80747 -2.79192 -1.41727 + 1.31333 0.00000 0.25000 0.71500 1.32908 2.00314 2.63538 3.12350 3.37716 3.32933 2.94537 2.22857 1.22170 0.00408 -1.31540 -2.60889 -3.74258 -4.59090 -5.05036 -5.05162 -4.56837 -3.62208 + 1.34000 0.00000 0.25000 0.72000 1.35300 2.07072 2.78151 3.38967 3.80543 3.95441 3.78588 3.27893 2.44585 1.33248 0.01529 -1.40450 -2.80933 -4.07557 -5.08472 -5.73449 -5.94885 -5.68607 + 1.36667 0.00000 0.25000 0.72500 1.37708 2.13942 2.93189 3.66784 4.26155 4.63569 4.72823 4.49832 3.93054 3.03720 1.85849 0.46045 -1.06924 -2.62725 -4.10202 -5.38202 -6.36437 -6.96296 + 1.39333 0.00000 0.25000 0.73000 1.40133 2.20925 3.08659 3.95832 4.74664 5.37633 5.78008 5.90329 5.70824 5.17718 4.31424 3.14598 1.72050 0.10516 -1.61692 -3.35152 -4.99878 -6.45912 + 1.42000 0.00000 0.25000 0.73500 1.42575 2.28022 3.24569 4.26144 5.26183 6.17962 6.94950 7.51150 7.81422 7.81768 7.49569 6.83758 5.84918 4.55313 2.98825 1.20828 -0.72025 -2.72071 + 1.44667 0.00000 0.25000 0.74000 1.45033 2.35232 3.40924 4.57754 5.80831 7.04895 8.24496 9.34178 10.28670 11.03075 11.53039 11.74917 11.65907 11.24169 10.48908 9.40426 8.00142 6.30577 + 1.47333 0.00000 0.25000 0.74500 1.47508 2.42558 3.57732 4.90694 6.38729 7.98786 9.67535 11.41417 13.16706 14.89577 16.56166 18.12637 19.55253 20.80438 21.84841 22.65398 23.19385 23.44475 + 1.50000 0.00000 0.25000 0.75000 1.50000 2.50000 3.75000 5.25000 7.00000 9.00000 11.25000 13.75000 16.50000 19.50000 22.75000 26.25000 30.00000 34.00000 38.25000 42.75000 47.50000 52.50000 diff --git a/regtest/ves/rt-bf-legendre/bf2.targetdist-averages.data.reference b/regtest/ves/rt-bf-legendre/bf2.targetdist-averages.data.reference index 01f1909fc3..1deead1e75 100644 --- a/regtest/ves/rt-bf-legendre/bf2.targetdist-averages.data.reference +++ b/regtest/ves/rt-bf-legendre/bf2.targetdist-averages.data.reference @@ -33,26 +33,26 @@ #! SET ncoeffs_total 21 #! SET shape_arg 21 0 1.000000 0 L0(s) - 1 0.000000 1 L1(s) - 2 0.000011 2 L2(s) - 3 0.000000 3 L3(s) - 4 0.000037 4 L4(s) - 5 0.000000 5 L5(s) - 6 0.000078 6 L6(s) - 7 0.000000 7 L7(s) - 8 0.000133 8 L8(s) - 9 0.000000 9 L9(s) - 10 0.000204 10 L10(s) - 11 0.000000 11 L11(s) - 12 0.000289 12 L12(s) - 13 0.000000 13 L13(s) - 14 0.000388 14 L14(s) - 15 0.000000 15 L15(s) - 16 0.000503 16 L16(s) - 17 0.000000 17 L17(s) - 18 0.000631 18 L18(s) - 19 0.000000 19 L19(s) - 20 0.000774 20 L20(s) + 1 -0.001669 1 L1(s) + 2 -0.001658 2 L2(s) + 3 -0.001669 3 L3(s) + 4 -0.001632 4 L4(s) + 5 -0.001669 5 L5(s) + 6 -0.001592 6 L6(s) + 7 -0.001669 7 L7(s) + 8 -0.001536 8 L8(s) + 9 -0.001669 9 L9(s) + 10 -0.001465 10 L10(s) + 11 -0.001669 11 L11(s) + 12 -0.001380 12 L12(s) + 13 -0.001669 13 L13(s) + 14 -0.001280 14 L14(s) + 15 -0.001669 15 L15(s) + 16 -0.001166 16 L16(s) + 17 -0.001669 17 L17(s) + 18 -0.001037 18 L18(s) + 19 -0.001669 19 L19(s) + 20 -0.000895 20 L20(s) #!------------------- @@ -64,7 +64,7 @@ 0 1.000000 0 L0(s) 1 0.000000 1 L1(s) 2 -0.476563 2 L2(s) - 3 -0.000000 3 L3(s) + 3 0.000000 3 L3(s) 4 0.319611 4 L4(s) 5 0.000000 5 L5(s) 6 -0.223554 6 L6(s) diff --git a/regtest/ves/rt-bf-legendre/bf2.uniform-numerical.data.reference b/regtest/ves/rt-bf-legendre/bf2.uniform-numerical.data.reference index c08baa44d7..f7834e15df 100644 --- a/regtest/ves/rt-bf-legendre/bf2.uniform-numerical.data.reference +++ b/regtest/ves/rt-bf-legendre/bf2.uniform-numerical.data.reference @@ -4,25 +4,25 @@ #! SET ncoeffs_total 21 #! SET shape_arg 21 0 1.000000 0 L0(s) - 1 -0.000000 1 L1(s) + 1 0.000000 1 L1(s) 2 0.000001 2 L2(s) 3 -0.000000 3 L3(s) 4 0.000003 4 L4(s) - 5 -0.000000 5 L5(s) + 5 0.000000 5 L5(s) 6 0.000007 6 L6(s) - 7 0.000000 7 L7(s) + 7 -0.000000 7 L7(s) 8 0.000012 8 L8(s) - 9 0.000000 9 L9(s) + 9 -0.000000 9 L9(s) 10 0.000018 10 L10(s) - 11 -0.000000 11 L11(s) + 11 0.000000 11 L11(s) 12 0.000026 12 L12(s) - 13 -0.000000 13 L13(s) + 13 0.000000 13 L13(s) 14 0.000035 14 L14(s) - 15 -0.000000 15 L15(s) + 15 0.000000 15 L15(s) 16 0.000045 16 L16(s) - 17 -0.000000 17 L17(s) + 17 0.000000 17 L17(s) 18 0.000057 18 L18(s) - 19 -0.000000 19 L19(s) + 19 0.000000 19 L19(s) 20 0.000070 20 L20(s) #!------------------- diff --git a/regtest/ves/rt-bf-legendre/bf2.values.data.reference b/regtest/ves/rt-bf-legendre/bf2.values.data.reference index 6b7979859c..5d77a1d189 100644 --- a/regtest/ves/rt-bf-legendre/bf2.values.data.reference +++ b/regtest/ves/rt-bf-legendre/bf2.values.data.reference @@ -4,304 +4,304 @@ #! SET max 1.5 #! SET nbins 301 #! 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0.94060 0.88298 0.80886 0.72045 0.62035 0.51151 0.39710 0.28040 0.16471 0.05325 -0.05096 -0.14520 -0.22710 -0.29477 -0.34678 -0.38227 -0.40092 -0.40297 -0.38921 + 1.44667 1.00000 0.98667 0.96027 0.92133 0.87063 0.80917 0.73818 0.65904 0.57333 0.48270 0.38890 0.29373 0.19899 0.10643 0.01775 -0.06548 -0.14182 -0.20999 -0.26894 -0.31779 -0.35595 + 1.47333 1.00000 0.99333 0.98007 0.96033 0.93433 0.90231 0.86460 0.82158 0.77366 0.72133 0.66509 0.60550 0.54314 0.47861 0.41253 0.34555 0.27829 0.21138 0.14545 0.08110 0.01892 + 1.50000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 diff --git a/regtest/ves/rt-bf-legendre/plumed.dat b/regtest/ves/rt-bf-legendre/plumed.dat index 01de861d5f..444247f0b9 100644 --- a/regtest/ves/rt-bf-legendre/plumed.dat +++ b/regtest/ves/rt-bf-legendre/plumed.dat @@ -24,7 +24,7 @@ VES_OUTPUT_BASISFUNCTIONS ... TARGET_DISTRIBUTION3=bf_t3 TARGET_DISTRIBUTION4=bf_t4 TARGET_DISTRIBUTION5=bf_t5 - FORMAT_VALUES_DERIVS=%13.6f + FORMAT_VALUES_DERIVS=%13.5f FORMAT_TARGETDIST_AVERAGES=%13.6f ... VES_OUTPUT_BASISFUNCTIONS @@ -73,7 +73,7 @@ VES_OUTPUT_BASISFUNCTIONS ... TARGET_DISTRIBUTION3=bf2_t3 TARGET_DISTRIBUTION4=bf2_t4 TARGET_DISTRIBUTION5=bf2_t5 - FORMAT_VALUES_DERIVS=%13.6f + FORMAT_VALUES_DERIVS=%13.5f FORMAT_TARGETDIST_AVERAGES=%13.6f ... VES_OUTPUT_BASISFUNCTIONS From 569a6686c33b5868170c7ec2d8b0c5d044ed8bbb Mon Sep 17 00:00:00 2001 From: Carlo Camilloni Date: Wed, 29 Nov 2023 16:23:50 +0100 Subject: [PATCH 06/25] Revert "reduced precision of ves regtests" This reverts commit 272ff40f56a96d43906d9413dc696e71129c9ae7. --- .../rt-bf-combined/bf.derivs.data.reference | 600 ++++++++--------- .../bf.targetdist-averages.data.reference | 22 +- .../rt-bf-combined/bf.values.data.reference | 600 ++++++++--------- .../rt-bf-combined/bf2.derivs.data.reference | 602 +++++++++--------- .../bf2.targetdist-averages.data.reference | 64 +- .../rt-bf-combined/bf2.values.data.reference | 602 +++++++++--------- regtest/ves/rt-bf-combined/plumed.dat | 4 +- .../bf.derivs-outside.data.reference | 34 +- .../rt-bf-legendre/bf.derivs.data.reference | 602 +++++++++--------- .../bf.targetdist-averages.data.reference | 46 +- .../rt-bf-legendre/bf.values.data.reference | 602 +++++++++--------- .../rt-bf-legendre/bf2.derivs.data.reference | 602 +++++++++--------- .../bf2.targetdist-averages.data.reference | 42 +- .../bf2.uniform-numerical.data.reference | 18 +- .../rt-bf-legendre/bf2.values.data.reference | 602 +++++++++--------- regtest/ves/rt-bf-legendre/plumed.dat | 4 +- 16 files changed, 2523 insertions(+), 2523 deletions(-) diff --git a/regtest/ves/rt-bf-combined/bf.derivs.data.reference b/regtest/ves/rt-bf-combined/bf.derivs.data.reference index 6cd44d92ed..f8028be14e 100644 --- a/regtest/ves/rt-bf-combined/bf.derivs.data.reference +++ b/regtest/ves/rt-bf-combined/bf.derivs.data.reference @@ -4,303 +4,303 @@ #! SET max 4.0 #! SET nbins 300 #! 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-5.255339 + 3.733333 0.000000 -0.163293 0.638900 -1.384936 2.334658 -3.400874 4.481748 -5.467670 6.248765 -6.722622 6.801748 -0.768235 1.434994 -1.906201 2.102136 -1.963495 1.456208 -0.574675 -0.656772 2.184312 -3.926991 + 3.760000 0.000000 -0.147169 0.578249 -1.262512 2.150568 -3.177002 4.263897 -5.325064 6.270787 -7.012846 7.469580 -0.771487 1.460489 -1.989401 2.290122 -2.308227 2.006438 -1.367244 0.394524 0.885928 -2.427014 + 3.786667 0.000000 -0.130980 0.516583 -1.135105 1.951393 -2.918323 3.978802 -5.068207 6.117177 -7.054635 7.810957 -0.774399 1.483423 -2.064749 2.462046 -2.627670 2.525024 -2.130478 1.434771 -0.443840 -0.820965 + 3.813333 0.000000 -0.114733 0.454010 -1.003219 1.738531 -2.627670 3.630958 -4.702611 5.792237 -6.846511 7.810957 -0.776973 1.503754 -2.131949 2.616699 -2.918323 3.003790 -2.848002 2.434832 -1.757885 0.820965 + 3.840000 0.000000 -0.098436 0.390641 -0.867373 1.513474 -2.308227 3.225852 -4.236118 5.305069 -6.395846 7.469580 -0.779205 1.521447 -2.190734 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1.047839 -1.324520 1.632935 -0.785226 1.569418 -2.351545 3.130575 -3.905478 4.675230 -5.438809 6.195196 -6.943379 7.682353 diff --git a/regtest/ves/rt-bf-combined/bf.targetdist-averages.data.reference b/regtest/ves/rt-bf-combined/bf.targetdist-averages.data.reference index ab14ccd9c9..525d83f208 100644 --- a/regtest/ves/rt-bf-combined/bf.targetdist-averages.data.reference +++ b/regtest/ves/rt-bf-combined/bf.targetdist-averages.data.reference @@ -33,9 +33,9 @@ #! SET ncoeffs_total 21 #! SET shape_arg 21 0 1.000000 0 1 - 1 -0.000000 1 cos(1*s) + 1 0.000000 1 cos(1*s) 2 0.000000 2 cos(2*s) - 3 -0.000000 3 cos(3*s) + 3 0.000000 3 cos(3*s) 4 0.000000 4 cos(4*s) 5 -0.000000 5 cos(5*s) 6 0.000000 6 cos(6*s) @@ -47,8 +47,8 @@ 12 0.000000 12 sin(2*s) 13 0.000000 13 sin(3*s) 14 -0.000000 14 sin(4*s) - 15 -0.000000 15 sin(5*s) - 16 0.000000 16 sin(6*s) + 15 0.000000 15 sin(5*s) + 16 -0.000000 16 sin(6*s) 17 0.000000 17 sin(7*s) 18 0.000000 18 sin(8*s) 19 -0.000000 19 sin(9*s) @@ -75,13 +75,13 @@ 11 -0.000000 11 sin(1*s) 12 -0.000000 12 sin(2*s) 13 0.000000 13 sin(3*s) - 14 -0.000000 14 sin(4*s) - 15 -0.000000 15 sin(5*s) - 16 0.000000 16 sin(6*s) - 17 -0.000000 17 sin(7*s) - 18 -0.000000 18 sin(8*s) - 19 -0.000000 19 sin(9*s) - 20 -0.000000 20 sin(10*s) + 14 0.000000 14 sin(4*s) + 15 0.000000 15 sin(5*s) + 16 -0.000000 16 sin(6*s) + 17 0.000000 17 sin(7*s) + 18 0.000000 18 sin(8*s) + 19 0.000000 19 sin(9*s) + 20 0.000000 20 sin(10*s) #!------------------- diff --git a/regtest/ves/rt-bf-combined/bf.values.data.reference b/regtest/ves/rt-bf-combined/bf.values.data.reference index a2216eb92e..678d528a39 100644 --- a/regtest/ves/rt-bf-combined/bf.values.data.reference +++ b/regtest/ves/rt-bf-combined/bf.values.data.reference @@ -4,303 +4,303 @@ #! SET max 4.0 #! SET nbins 300 #! 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0.745000 1.475083 2.425582 3.577322 4.906942 6.387287 7.987864 9.675351 11.414165 + 4.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.785398 1.570796 -2.356194 3.141593 -3.926991 4.712389 -5.497787 6.283185 -7.068583 7.853982 0.250000 0.750000 1.500000 2.500000 3.750000 5.250000 7.000000 9.000000 11.250000 13.750000 diff --git a/regtest/ves/rt-bf-combined/bf2.targetdist-averages.data.reference b/regtest/ves/rt-bf-combined/bf2.targetdist-averages.data.reference index 4d588da9e0..760c759a42 100644 --- a/regtest/ves/rt-bf-combined/bf2.targetdist-averages.data.reference +++ b/regtest/ves/rt-bf-combined/bf2.targetdist-averages.data.reference @@ -43,36 +43,36 @@ #! SET ncoeffs_total 31 #! SET shape_arg 31 0 1.000000 0 1 - 1 0.001669 1 cos(1*s) - 2 -0.001669 2 cos(2*s) - 3 0.001669 3 cos(3*s) - 4 -0.001669 4 cos(4*s) - 5 0.001669 5 cos(5*s) - 6 -0.001669 6 cos(6*s) - 7 0.001669 7 cos(7*s) - 8 -0.001669 8 cos(8*s) - 9 0.001669 9 cos(9*s) - 10 -0.001669 10 cos(10*s) + 1 -0.000000 1 cos(1*s) + 2 0.000000 2 cos(2*s) + 3 0.000000 3 cos(3*s) + 4 0.000000 4 cos(4*s) + 5 -0.000000 5 cos(5*s) + 6 0.000000 6 cos(6*s) + 7 -0.000000 7 cos(7*s) + 8 0.000000 8 cos(8*s) + 9 -0.000000 9 cos(9*s) + 10 0.000000 10 cos(10*s) 11 -0.000000 11 sin(1*s) - 12 -0.000000 12 sin(2*s) - 13 0.000000 13 sin(3*s) + 12 0.000000 12 sin(2*s) + 13 -0.000000 13 sin(3*s) 14 0.000000 14 sin(4*s) 15 -0.000000 15 sin(5*s) 16 -0.000000 16 sin(6*s) 17 0.000000 17 sin(7*s) - 18 -0.000000 18 sin(8*s) + 18 0.000000 18 sin(8*s) 19 -0.000000 19 sin(9*s) 20 0.000000 20 sin(10*s) - 21 -0.001669 21 L1(s) - 22 -0.001658 22 L2(s) - 23 -0.001669 23 L3(s) - 24 -0.001632 24 L4(s) - 25 -0.001669 25 L5(s) - 26 -0.001592 26 L6(s) - 27 -0.001669 27 L7(s) - 28 -0.001536 28 L8(s) - 29 -0.001669 29 L9(s) - 30 -0.001465 30 L10(s) + 21 0.000000 21 L1(s) + 22 0.000011 22 L2(s) + 23 0.000000 23 L3(s) + 24 0.000037 24 L4(s) + 25 0.000000 25 L5(s) + 26 0.000078 26 L6(s) + 27 0.000000 27 L7(s) + 28 0.000133 28 L8(s) + 29 0.000000 29 L9(s) + 30 0.000204 30 L10(s) #!------------------- @@ -95,18 +95,18 @@ 11 -0.000000 11 sin(1*s) 12 -0.000000 12 sin(2*s) 13 0.000000 13 sin(3*s) - 14 -0.000000 14 sin(4*s) - 15 -0.000000 15 sin(5*s) - 16 0.000000 16 sin(6*s) - 17 -0.000000 17 sin(7*s) - 18 -0.000000 18 sin(8*s) - 19 -0.000000 19 sin(9*s) - 20 -0.000000 20 sin(10*s) + 14 0.000000 14 sin(4*s) + 15 0.000000 15 sin(5*s) + 16 -0.000000 16 sin(6*s) + 17 0.000000 17 sin(7*s) + 18 0.000000 18 sin(8*s) + 19 0.000000 19 sin(9*s) + 20 0.000000 20 sin(10*s) 21 0.000000 21 L1(s) 22 -0.476563 22 L2(s) - 23 0.000000 23 L3(s) + 23 -0.000000 23 L3(s) 24 0.319611 24 L4(s) - 25 -0.000000 25 L5(s) + 25 0.000000 25 L5(s) 26 -0.223554 26 L6(s) 27 -0.000000 27 L7(s) 28 0.154228 28 L8(s) diff --git a/regtest/ves/rt-bf-combined/bf2.values.data.reference b/regtest/ves/rt-bf-combined/bf2.values.data.reference index 5b389edf5e..602ca80365 100644 --- a/regtest/ves/rt-bf-combined/bf2.values.data.reference +++ b/regtest/ves/rt-bf-combined/bf2.values.data.reference @@ -4,304 +4,304 @@ #! SET max 4.0 #! SET nbins 301 #! 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ff202fc7a1..c2e2104dc5 100644 --- a/regtest/ves/rt-bf-combined/plumed.dat +++ b/regtest/ves/rt-bf-combined/plumed.dat @@ -47,7 +47,7 @@ VES_OUTPUT_BASISFUNCTIONS ... TARGET_DISTRIBUTION3=bf_t3 TARGET_DISTRIBUTION4=bf_t4 TARGET_DISTRIBUTION5=bf_t5 - FORMAT_VALUES_DERIVS=%13.5f + FORMAT_VALUES_DERIVS=%13.6f FORMAT_TARGETDIST_AVERAGES=%13.6f ... VES_OUTPUT_BASISFUNCTIONS @@ -72,7 +72,7 @@ VES_OUTPUT_BASISFUNCTIONS ... TARGET_DISTRIBUTION3=bf2_t3 TARGET_DISTRIBUTION4=bf2_t4 TARGET_DISTRIBUTION5=bf2_t5 - FORMAT_VALUES_DERIVS=%13.5f + FORMAT_VALUES_DERIVS=%13.6f FORMAT_TARGETDIST_AVERAGES=%13.6f ... VES_OUTPUT_BASISFUNCTIONS diff --git a/regtest/ves/rt-bf-legendre/bf.derivs-outside.data.reference b/regtest/ves/rt-bf-legendre/bf.derivs-outside.data.reference index 5dfae21eb4..a357a58b57 100644 --- a/regtest/ves/rt-bf-legendre/bf.derivs-outside.data.reference +++ b/regtest/ves/rt-bf-legendre/bf.derivs-outside.data.reference @@ -46,11 +46,11 @@ -4.02500 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -4.00000 0.00000 0.25000 -0.75000 1.50000 -2.50000 3.75000 -5.25000 7.00000 -9.00000 11.25000 -13.75000 16.50000 -19.50000 22.75000 -26.25000 30.00000 -34.00000 38.25000 -42.75000 47.50000 -52.50000 -3.97500 0.00000 0.25000 -0.74531 1.47664 -2.43020 3.58798 -4.92798 6.42458 -8.04894 9.76944 -11.55221 13.36163 -15.16093 16.91277 -18.57982 20.12540 -21.51407 22.71221 -23.68856 24.41483 -24.86611 - -3.95000 0.00000 0.25000 -0.74062 1.45342 -2.36142 3.43000 -4.61798 5.87888 -7.16244 8.41619 -9.58716 10.62356 -11.47651 12.10168 -12.46076 12.52284 -12.26556 11.67597 -10.75122 9.49885 -7.93684 + -3.95000 0.00000 0.25000 -0.74063 1.45342 -2.36142 3.43000 -4.61798 5.87888 -7.16244 8.41619 -9.58716 10.62356 -11.47651 12.10168 -12.46076 12.52284 -12.26556 11.67597 -10.75122 9.49885 -7.93684 -3.92500 0.00000 0.25000 -0.73594 1.43035 -2.29365 3.27601 -4.31971 5.36187 -6.33748 7.18254 -7.83717 8.24869 -8.37423 8.18311 -7.65862 6.79921 -5.61904 4.14781 -2.42991 0.52293 1.50455 -3.90000 0.00000 0.25000 -0.73125 1.40742 -2.22688 3.12595 -4.03290 4.87257 -5.57115 6.06109 -6.28557 6.20252 -5.78769 5.03684 -3.96672 2.61473 -1.03752 -0.69177 2.48717 -4.25450 5.89653 -3.87500 0.00000 0.25000 -0.72656 1.38464 -2.16112 2.97976 -3.75728 4.40998 -4.86061 5.04480 -4.91663 4.45299 -3.65625 2.55507 -1.20335 -0.32282 1.92988 -3.51300 4.96322 -6.17519 7.05484 - 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0.290990 -0.679358 -1.353133 -1.344744 -0.614711 0.487316 1.390123 1.598560 + 2.986667 0.000000 0.250000 0.560000 0.670333 0.421203 -0.130296 -0.719476 -1.011941 -0.796847 -0.125897 0.686934 1.215600 1.148426 0.469541 -0.508617 -1.289740 -1.447688 -0.859090 0.212205 1.232513 1.665615 + 3.013333 0.000000 0.250000 0.565000 0.689083 0.457922 -0.085176 -0.690672 -1.027958 -0.870078 -0.236398 0.590794 1.194673 1.237289 0.647627 -0.319178 -1.191955 -1.515286 -1.087923 -0.082926 1.019950 1.664455 + 3.040000 0.000000 0.250000 0.570000 0.708000 0.495520 -0.037661 -0.657593 -1.038899 -0.940386 -0.349962 0.483378 1.156430 1.310351 0.821923 -0.113773 -1.059743 -1.543146 -1.292903 -0.389095 0.756879 1.590305 + 3.066667 0.000000 0.250000 0.575000 0.727083 0.534005 0.012304 -0.620053 -1.044332 -1.007055 -0.465788 0.365064 1.100120 1.365274 0.988849 0.104258 -0.893910 -1.527560 -1.465674 -0.696049 0.450178 1.441121 + 3.093333 0.000000 0.250000 0.580000 0.746333 0.573384 0.064771 -0.577863 -1.043808 -1.069324 -0.582972 0.236383 1.025154 1.399772 1.144604 0.330963 -0.696189 -1.465693 -1.598079 -0.992482 0.109182 1.218030 + 3.120000 0.000000 0.250000 0.585000 0.765750 0.613665 0.119795 -0.530831 -1.036864 -1.126381 -0.700504 0.098038 0.931140 1.411654 1.285203 0.561786 -0.469317 -1.355778 -1.682459 -1.266301 -0.254374 0.925683 + 3.146667 0.000000 0.250000 0.590000 0.785333 0.654856 0.177429 -0.478757 -1.023015 -1.177361 -0.817262 -0.049082 0.817905 1.398874 1.406535 0.791582 -0.217099 -1.197310 -1.711967 -1.504976 -0.626525 0.572512 + 3.173333 0.000000 0.250000 0.595000 0.805083 0.696965 0.237729 -0.421442 -1.001763 -1.221348 -0.932007 -0.203885 0.685535 1.359577 1.504416 1.014655 0.055542 -0.991235 -1.680921 -1.695961 -0.991368 0.170858 + 3.200000 0.000000 0.250000 0.600000 0.825000 0.740000 0.300750 -0.358680 -0.972587 -1.257372 -1.043372 -0.365059 0.534409 1.292168 1.574670 1.224809 0.342537 -0.740135 -1.585168 -1.827193 -1.331484 -0.263076 + 3.226667 0.000000 0.250000 0.605000 0.845083 0.783968 0.366548 -0.290262 -0.934952 -1.284403 -1.149861 -0.531055 0.365239 1.195370 1.613209 1.415425 0.636669 -0.448388 -1.422467 -1.887647 -1.628505 -0.709465 + 3.253333 0.000000 0.250000 0.610000 0.865333 0.828877 0.435178 -0.215973 -0.888301 -1.301355 -1.249837 -0.700066 0.179108 1.068300 1.616142 1.579559 0.929601 -0.122308 -1.192872 -1.867974 -1.863833 -1.145331 + 3.280000 0.000000 0.250000 0.615000 0.885750 0.874735 0.506699 -0.135598 -0.832060 -1.307080 -1.341519 -0.870007 -0.022482 0.910553 1.579883 1.710067 1.211939 0.229761 -0.899102 -1.761172 -2.019501 -1.545274 + 3.306667 0.000000 0.250000 0.620000 0.906333 0.921550 0.581166 -0.048913 -0.765635 -1.300367 -1.422973 -1.038498 -0.237563 0.722283 1.501292 1.799759 1.473346 0.597387 -0.546885 -1.563305 -2.079193 -1.882478 + 3.333333 0.000000 0.250000 0.625000 0.927083 0.969329 0.658637 0.044307 -0.688411 -1.279942 -1.492102 -1.202836 -0.463651 0.504308 1.377824 1.841593 1.702702 0.968064 -0.145260 -1.274230 -2.029379 -2.130011 + 3.360000 0.000000 0.250000 0.630000 0.948000 1.018080 0.739171 0.144292 -0.599754 -1.244463 -1.546643 -1.359977 -0.697692 0.258210 1.207701 1.828902 1.888323 1.327301 0.293205 -0.898305 -1.860568 -2.262426 + 3.386667 0.000000 0.250000 0.635000 0.969083 1.067811 0.822826 0.251278 -0.499009 -1.192520 -1.584156 -1.506511 -0.936004 -0.013545 0.990113 1.755662 2.018262 1.658804 0.752282 -0.445049 -1.568626 -2.257634 + 3.413333 0.000000 0.250000 0.640000 0.990333 1.118530 0.909662 0.365502 -0.385500 -1.122630 -1.602016 -1.638634 -1.174216 -0.307484 0.725428 1.616819 2.080676 1.944780 1.212095 0.070306 -1.156112 -2.099028 + 3.440000 0.000000 0.250000 0.645000 1.011750 1.170245 0.999737 0.487208 -0.258529 -1.033241 -1.597403 -1.752128 -1.407200 -0.618989 0.415445 1.408651 2.064293 2.166375 1.649296 0.626416 -0.633560 -1.777785 + 3.466667 0.000000 0.250000 0.650000 1.033333 1.222963 1.093111 0.616643 -0.117378 -0.922722 -1.567297 -1.842326 -1.629006 -0.942147 0.063658 1.129204 1.958986 2.304276 2.037471 1.195666 -0.020607 -1.295254 + 3.493333 0.000000 0.250000 0.655000 1.055083 1.276692 1.189846 0.754060 0.038695 -0.789367 -1.508466 -1.904090 -1.832788 -1.269593 -0.324434 0.778781 1.756460 2.339515 2.347813 1.744326 0.653141 -0.665291 + 3.520000 0.000000 0.250000 0.660000 1.077000 1.331440 1.290001 0.899714 0.210454 -0.631389 -1.417458 -1.931779 -2.010723 -1.592336 -0.740999 0.360505 1.451077 2.254487 2.550124 2.233121 1.347670 0.083664 + 3.546667 0.000000 0.250000 0.665000 1.099083 1.387215 1.393639 1.053868 0.398685 -0.446919 -1.290591 -1.919218 -2.153933 -1.899570 -1.175500 -0.119038 1.040832 2.034240 2.614232 2.618355 2.012726 0.906999 + 3.573333 0.000000 0.250000 0.670000 1.121333 1.444024 1.500821 1.216785 0.604197 -0.234005 -1.123942 -1.859665 -2.252396 -2.178477 -1.614292 -0.649080 0.528491 1.668064 2.511886 2.853715 2.588831 1.743188 + 3.600000 0.000000 0.250000 0.675000 1.143750 1.501875 1.611609 1.388737 0.827825 0.009393 -0.913340 -1.745782 -2.294854 -2.414009 -2.040175 -1.213855 -0.077072 1.151425 2.219222 2.892932 3.009412 2.514301 + 3.626667 0.000000 0.250000 0.680000 1.166333 1.560776 1.726067 1.569997 1.070427 0.285404 -0.654352 -1.569593 -2.268718 -2.588657 -2.431906 -1.791683 -0.759337 0.488299 1.719916 2.693486 3.204394 3.128297 + 3.653333 0.000000 0.250000 0.685000 1.189083 1.620735 1.844257 1.760845 1.332883 0.596248 -0.342275 -1.322455 -2.159966 -2.682202 -2.763672 -2.353947 -1.492367 -0.306049 1.009120 2.221594 3.105654 3.483765 + 3.680000 0.000000 0.250000 0.690000 1.212000 1.681760 1.966243 1.961564 1.616101 0.944240 0.027875 -0.995015 -1.953032 -2.671453 -3.004500 -2.863956 -2.238776 -1.201772 0.098337 1.458726 2.654813 3.477903 + 3.706667 0.000000 0.250000 0.695000 1.235083 1.743858 2.092090 2.172444 1.921013 1.331791 0.461378 -0.577176 -1.630700 -2.529958 -3.117633 -3.275674 -2.947414 -2.150572 -0.978654 0.409958 1.813918 3.018728 + 3.733333 0.000000 0.250000 0.700000 1.258333 1.807037 2.221861 2.393777 2.248578 1.761410 0.963814 -0.058052 -1.173978 -2.227705 -3.059840 -3.532316 -3.550743 -3.081185 -2.158618 -0.885500 0.579692 2.042674 + 3.760000 0.000000 0.250000 0.705000 1.281750 1.871305 2.355623 2.625861 2.599778 2.235712 1.541083 0.574070 -0.561977 -1.730798 -2.780672 -3.564791 -3.961865 -3.894140 -3.340282 -2.341222 -0.997907 0.539009 + 3.786667 0.000000 0.250000 0.710000 1.305333 1.936670 2.493440 2.869000 2.975625 2.757411 2.199413 1.331778 0.228220 -1.001111 -2.221652 -3.289990 -4.071172 -4.455699 -4.374133 -3.807471 -2.791917 -1.417271 + 3.813333 0.000000 0.250000 0.715000 1.329083 2.003139 2.635378 3.123500 3.377156 3.329332 2.945371 2.228574 1.221698 0.004079 -1.315405 -2.608894 -3.742582 -4.590899 -5.050361 -5.051619 -4.568366 -3.622078 + 3.840000 0.000000 0.250000 0.720000 1.353000 2.070720 2.781505 3.389675 3.805435 3.954408 3.785879 3.278928 2.445851 1.332479 0.015285 -1.404501 -2.809327 -4.075571 -5.084720 -5.734490 -5.948855 -5.686070 + 3.866667 0.000000 0.250000 0.725000 1.377083 2.139421 2.931887 3.667841 4.261554 4.635687 4.728225 4.498319 3.930539 3.037196 1.858492 0.460453 -1.069239 -2.627251 -4.102016 -5.382021 -6.364369 -6.962963 + 3.893333 0.000000 0.250000 0.730000 1.401333 2.209250 3.086592 3.958321 4.746636 5.376331 5.780079 5.903290 5.708239 5.177178 4.314241 3.145982 1.720498 0.105162 -1.616915 -3.351520 -4.998778 -6.459117 + 3.920000 0.000000 0.250000 0.735000 1.425750 2.280215 3.245687 4.261442 5.261828 6.179619 6.949500 7.511501 7.814218 7.817678 7.495691 6.837575 5.849181 4.553127 2.988254 1.208283 -0.720249 -2.720714 + 3.946667 0.000000 0.250000 0.740000 1.450333 2.352323 3.409240 4.577537 5.808309 7.048955 8.244961 9.341776 10.286702 11.030751 11.530393 11.749167 11.659066 11.241687 10.489075 9.404256 8.001424 6.305772 + 3.973333 0.000000 0.250000 0.745000 1.475083 2.425582 3.577322 4.906942 6.387287 7.987864 9.675351 11.414165 13.167062 14.895773 16.561657 18.126371 19.552533 20.804383 21.848413 22.653976 23.193849 23.444748 + 4.000000 0.000000 0.250000 0.750000 1.500000 2.500000 3.750000 5.250000 7.000000 9.000000 11.250000 13.750000 16.500000 19.500000 22.750000 26.250000 30.000000 34.000000 38.250000 42.750000 47.500000 52.500000 diff --git a/regtest/ves/rt-bf-legendre/bf.targetdist-averages.data.reference b/regtest/ves/rt-bf-legendre/bf.targetdist-averages.data.reference index 700ea4c89d..01f1909fc3 100644 --- a/regtest/ves/rt-bf-legendre/bf.targetdist-averages.data.reference +++ b/regtest/ves/rt-bf-legendre/bf.targetdist-averages.data.reference @@ -33,26 +33,26 @@ #! SET ncoeffs_total 21 #! SET shape_arg 21 0 1.000000 0 L0(s) - 1 -0.001669 1 L1(s) - 2 -0.001658 2 L2(s) - 3 -0.001669 3 L3(s) - 4 -0.001632 4 L4(s) - 5 -0.001669 5 L5(s) - 6 -0.001592 6 L6(s) - 7 -0.001669 7 L7(s) - 8 -0.001536 8 L8(s) - 9 -0.001669 9 L9(s) - 10 -0.001465 10 L10(s) - 11 -0.001669 11 L11(s) - 12 -0.001380 12 L12(s) - 13 -0.001669 13 L13(s) - 14 -0.001280 14 L14(s) - 15 -0.001669 15 L15(s) - 16 -0.001166 16 L16(s) - 17 -0.001669 17 L17(s) - 18 -0.001037 18 L18(s) - 19 -0.001669 19 L19(s) - 20 -0.000895 20 L20(s) + 1 0.000000 1 L1(s) + 2 0.000011 2 L2(s) + 3 0.000000 3 L3(s) + 4 0.000037 4 L4(s) + 5 0.000000 5 L5(s) + 6 0.000078 6 L6(s) + 7 0.000000 7 L7(s) + 8 0.000133 8 L8(s) + 9 0.000000 9 L9(s) + 10 0.000204 10 L10(s) + 11 0.000000 11 L11(s) + 12 0.000289 12 L12(s) + 13 0.000000 13 L13(s) + 14 0.000388 14 L14(s) + 15 0.000000 15 L15(s) + 16 0.000503 16 L16(s) + 17 0.000000 17 L17(s) + 18 0.000631 18 L18(s) + 19 0.000000 19 L19(s) + 20 0.000774 20 L20(s) #!------------------- @@ -64,9 +64,9 @@ 0 1.000000 0 L0(s) 1 0.000000 1 L1(s) 2 -0.476563 2 L2(s) - 3 0.000000 3 L3(s) + 3 -0.000000 3 L3(s) 4 0.319611 4 L4(s) - 5 -0.000000 5 L5(s) + 5 0.000000 5 L5(s) 6 -0.223554 6 L6(s) 7 -0.000000 7 L7(s) 8 0.154228 8 L8(s) @@ -80,7 +80,7 @@ 16 0.023408 16 L16(s) 17 -0.000000 17 L17(s) 18 -0.012979 18 L18(s) - 19 -0.000000 19 L19(s) + 19 0.000000 19 L19(s) 20 0.006854 20 L20(s) #!------------------- diff --git a/regtest/ves/rt-bf-legendre/bf.values.data.reference b/regtest/ves/rt-bf-legendre/bf.values.data.reference index 96b81d2c95..fd9b1294db 100644 --- a/regtest/ves/rt-bf-legendre/bf.values.data.reference +++ b/regtest/ves/rt-bf-legendre/bf.values.data.reference @@ -4,304 +4,304 @@ #! SET max 4.0 #! SET nbins 301 #! 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0.365064 1.100120 1.365274 0.988849 0.104258 -0.893910 -1.527560 -1.465674 -0.696049 0.450178 1.441121 + 0.593333 0.000000 0.250000 0.580000 0.746333 0.573384 0.064771 -0.577863 -1.043808 -1.069324 -0.582972 0.236383 1.025154 1.399772 1.144604 0.330963 -0.696189 -1.465693 -1.598079 -0.992482 0.109182 1.218030 + 0.620000 0.000000 0.250000 0.585000 0.765750 0.613665 0.119795 -0.530831 -1.036864 -1.126381 -0.700504 0.098038 0.931140 1.411654 1.285203 0.561786 -0.469317 -1.355778 -1.682459 -1.266301 -0.254374 0.925683 + 0.646667 0.000000 0.250000 0.590000 0.785333 0.654856 0.177429 -0.478757 -1.023015 -1.177361 -0.817262 -0.049082 0.817905 1.398874 1.406535 0.791582 -0.217099 -1.197310 -1.711967 -1.504976 -0.626525 0.572512 + 0.673333 0.000000 0.250000 0.595000 0.805083 0.696965 0.237729 -0.421442 -1.001763 -1.221348 -0.932007 -0.203885 0.685535 1.359577 1.504416 1.014655 0.055542 -0.991235 -1.680921 -1.695961 -0.991368 0.170858 + 0.700000 0.000000 0.250000 0.600000 0.825000 0.740000 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0.833333 0.000000 0.250000 0.625000 0.927083 0.969329 0.658637 0.044307 -0.688411 -1.279942 -1.492102 -1.202836 -0.463651 0.504308 1.377824 1.841593 1.702702 0.968064 -0.145260 -1.274230 -2.029379 -2.130011 + 0.860000 0.000000 0.250000 0.630000 0.948000 1.018080 0.739171 0.144292 -0.599754 -1.244463 -1.546643 -1.359977 -0.697692 0.258210 1.207701 1.828902 1.888323 1.327301 0.293205 -0.898305 -1.860568 -2.262426 + 0.886667 0.000000 0.250000 0.635000 0.969083 1.067811 0.822826 0.251278 -0.499009 -1.192520 -1.584156 -1.506511 -0.936004 -0.013545 0.990113 1.755662 2.018262 1.658804 0.752282 -0.445049 -1.568626 -2.257634 + 0.913333 0.000000 0.250000 0.640000 0.990333 1.118530 0.909662 0.365502 -0.385500 -1.122630 -1.602016 -1.638634 -1.174216 -0.307484 0.725428 1.616819 2.080676 1.944780 1.212095 0.070306 -1.156112 -2.099028 + 0.940000 0.000000 0.250000 0.645000 1.011750 1.170245 0.999737 0.487208 -0.258529 -1.033241 -1.597403 -1.752128 -1.407200 -0.618989 0.415445 1.408651 2.064293 2.166375 1.649296 0.626416 -0.633560 -1.777785 + 0.966667 0.000000 0.250000 0.650000 1.033333 1.222963 1.093111 0.616643 -0.117378 -0.922722 -1.567297 -1.842326 -1.629006 -0.942147 0.063658 1.129204 1.958986 2.304276 2.037471 1.195666 -0.020607 -1.295254 + 0.993333 0.000000 0.250000 0.655000 1.055083 1.276692 1.189846 0.754060 0.038695 -0.789367 -1.508466 -1.904090 -1.832788 -1.269593 -0.324434 0.778781 1.756460 2.339515 2.347813 1.744326 0.653141 -0.665291 + 1.020000 0.000000 0.250000 0.660000 1.077000 1.331440 1.290001 0.899714 0.210454 -0.631389 -1.417458 -1.931779 -2.010723 -1.592336 -0.740999 0.360505 1.451077 2.254487 2.550124 2.233121 1.347670 0.083664 + 1.046667 0.000000 0.250000 0.665000 1.099083 1.387215 1.393639 1.053868 0.398685 -0.446919 -1.290591 -1.919218 -2.153933 -1.899570 -1.175500 -0.119038 1.040832 2.034240 2.614232 2.618355 2.012726 0.906999 + 1.073333 0.000000 0.250000 0.670000 1.121333 1.444024 1.500821 1.216785 0.604197 -0.234005 -1.123942 -1.859665 -2.252396 -2.178477 -1.614292 -0.649080 0.528491 1.668064 2.511886 2.853715 2.588831 1.743188 + 1.100000 0.000000 0.250000 0.675000 1.143750 1.501875 1.611609 1.388737 0.827825 0.009393 -0.913340 -1.745782 -2.294854 -2.414009 -2.040175 -1.213855 -0.077072 1.151425 2.219222 2.892932 3.009412 2.514301 + 1.126667 0.000000 0.250000 0.680000 1.166333 1.560776 1.726067 1.569997 1.070427 0.285404 -0.654352 -1.569593 -2.268718 -2.588657 -2.431906 -1.791683 -0.759337 0.488299 1.719916 2.693486 3.204394 3.128297 + 1.153333 0.000000 0.250000 0.685000 1.189083 1.620735 1.844257 1.760845 1.332883 0.596248 -0.342275 -1.322455 -2.159966 -2.682202 -2.763672 -2.353947 -1.492367 -0.306049 1.009120 2.221594 3.105654 3.483765 + 1.180000 0.000000 0.250000 0.690000 1.212000 1.681760 1.966243 1.961564 1.616101 0.944240 0.027875 -0.995015 -1.953032 -2.671453 -3.004500 -2.863956 -2.238776 -1.201772 0.098337 1.458726 2.654813 3.477903 + 1.206667 0.000000 0.250000 0.695000 1.235083 1.743858 2.092090 2.172444 1.921013 1.331791 0.461378 -0.577176 -1.630700 -2.529958 -3.117633 -3.275674 -2.947414 -2.150572 -0.978654 0.409958 1.813918 3.018728 + 1.233333 0.000000 0.250000 0.700000 1.258333 1.807037 2.221861 2.393777 2.248578 1.761410 0.963814 -0.058052 -1.173978 -2.227705 -3.059840 -3.532316 -3.550743 -3.081185 -2.158618 -0.885500 0.579692 2.042674 + 1.260000 0.000000 0.250000 0.705000 1.281750 1.871305 2.355623 2.625861 2.599778 2.235712 1.541083 0.574070 -0.561977 -1.730798 -2.780672 -3.564791 -3.961865 -3.894140 -3.340282 -2.341222 -0.997907 0.539009 + 1.286667 0.000000 0.250000 0.710000 1.305333 1.936670 2.493440 2.869000 2.975625 2.757411 2.199413 1.331778 0.228220 -1.001111 -2.221652 -3.289990 -4.071172 -4.455699 -4.374133 -3.807471 -2.791917 -1.417271 + 1.313333 0.000000 0.250000 0.715000 1.329083 2.003139 2.635378 3.123500 3.377156 3.329332 2.945371 2.228574 1.221698 0.004079 -1.315405 -2.608894 -3.742582 -4.590899 -5.050361 -5.051619 -4.568366 -3.622078 + 1.340000 0.000000 0.250000 0.720000 1.353000 2.070720 2.781505 3.389675 3.805435 3.954408 3.785879 3.278928 2.445851 1.332479 0.015285 -1.404501 -2.809327 -4.075571 -5.084720 -5.734490 -5.948855 -5.686070 + 1.366667 0.000000 0.250000 0.725000 1.377083 2.139421 2.931887 3.667841 4.261554 4.635687 4.728225 4.498319 3.930539 3.037196 1.858492 0.460453 -1.069239 -2.627251 -4.102016 -5.382021 -6.364369 -6.962963 + 1.393333 0.000000 0.250000 0.730000 1.401333 2.209250 3.086592 3.958321 4.746636 5.376331 5.780079 5.903290 5.708239 5.177178 4.314241 3.145982 1.720498 0.105162 -1.616915 -3.351520 -4.998778 -6.459117 + 1.420000 0.000000 0.250000 0.735000 1.425750 2.280215 3.245687 4.261442 5.261828 6.179619 6.949500 7.511501 7.814218 7.817678 7.495691 6.837575 5.849181 4.553127 2.988254 1.208283 -0.720249 -2.720714 + 1.446667 0.000000 0.250000 0.740000 1.450333 2.352323 3.409240 4.577537 5.808309 7.048955 8.244961 9.341776 10.286702 11.030751 11.530393 11.749167 11.659066 11.241687 10.489075 9.404256 8.001424 6.305772 + 1.473333 0.000000 0.250000 0.745000 1.475083 2.425582 3.577322 4.906942 6.387287 7.987864 9.675351 11.414165 13.167062 14.895773 16.561657 18.126371 19.552533 20.804383 21.848413 22.653976 23.193849 23.444748 + 1.500000 0.000000 0.250000 0.750000 1.500000 2.500000 3.750000 5.250000 7.000000 9.000000 11.250000 13.750000 16.500000 19.500000 22.750000 26.250000 30.000000 34.000000 38.250000 42.750000 47.500000 52.500000 diff --git a/regtest/ves/rt-bf-legendre/bf2.targetdist-averages.data.reference b/regtest/ves/rt-bf-legendre/bf2.targetdist-averages.data.reference index 1deead1e75..01f1909fc3 100644 --- a/regtest/ves/rt-bf-legendre/bf2.targetdist-averages.data.reference +++ b/regtest/ves/rt-bf-legendre/bf2.targetdist-averages.data.reference @@ -33,26 +33,26 @@ #! SET ncoeffs_total 21 #! SET shape_arg 21 0 1.000000 0 L0(s) - 1 -0.001669 1 L1(s) - 2 -0.001658 2 L2(s) - 3 -0.001669 3 L3(s) - 4 -0.001632 4 L4(s) - 5 -0.001669 5 L5(s) - 6 -0.001592 6 L6(s) - 7 -0.001669 7 L7(s) - 8 -0.001536 8 L8(s) - 9 -0.001669 9 L9(s) - 10 -0.001465 10 L10(s) - 11 -0.001669 11 L11(s) - 12 -0.001380 12 L12(s) - 13 -0.001669 13 L13(s) - 14 -0.001280 14 L14(s) - 15 -0.001669 15 L15(s) - 16 -0.001166 16 L16(s) - 17 -0.001669 17 L17(s) - 18 -0.001037 18 L18(s) - 19 -0.001669 19 L19(s) - 20 -0.000895 20 L20(s) + 1 0.000000 1 L1(s) + 2 0.000011 2 L2(s) + 3 0.000000 3 L3(s) + 4 0.000037 4 L4(s) + 5 0.000000 5 L5(s) + 6 0.000078 6 L6(s) + 7 0.000000 7 L7(s) + 8 0.000133 8 L8(s) + 9 0.000000 9 L9(s) + 10 0.000204 10 L10(s) + 11 0.000000 11 L11(s) + 12 0.000289 12 L12(s) + 13 0.000000 13 L13(s) + 14 0.000388 14 L14(s) + 15 0.000000 15 L15(s) + 16 0.000503 16 L16(s) + 17 0.000000 17 L17(s) + 18 0.000631 18 L18(s) + 19 0.000000 19 L19(s) + 20 0.000774 20 L20(s) #!------------------- @@ -64,7 +64,7 @@ 0 1.000000 0 L0(s) 1 0.000000 1 L1(s) 2 -0.476563 2 L2(s) - 3 0.000000 3 L3(s) + 3 -0.000000 3 L3(s) 4 0.319611 4 L4(s) 5 0.000000 5 L5(s) 6 -0.223554 6 L6(s) diff --git a/regtest/ves/rt-bf-legendre/bf2.uniform-numerical.data.reference b/regtest/ves/rt-bf-legendre/bf2.uniform-numerical.data.reference index f7834e15df..c08baa44d7 100644 --- a/regtest/ves/rt-bf-legendre/bf2.uniform-numerical.data.reference +++ b/regtest/ves/rt-bf-legendre/bf2.uniform-numerical.data.reference @@ -4,25 +4,25 @@ #! SET ncoeffs_total 21 #! SET shape_arg 21 0 1.000000 0 L0(s) - 1 0.000000 1 L1(s) + 1 -0.000000 1 L1(s) 2 0.000001 2 L2(s) 3 -0.000000 3 L3(s) 4 0.000003 4 L4(s) - 5 0.000000 5 L5(s) + 5 -0.000000 5 L5(s) 6 0.000007 6 L6(s) - 7 -0.000000 7 L7(s) + 7 0.000000 7 L7(s) 8 0.000012 8 L8(s) - 9 -0.000000 9 L9(s) + 9 0.000000 9 L9(s) 10 0.000018 10 L10(s) - 11 0.000000 11 L11(s) + 11 -0.000000 11 L11(s) 12 0.000026 12 L12(s) - 13 0.000000 13 L13(s) + 13 -0.000000 13 L13(s) 14 0.000035 14 L14(s) - 15 0.000000 15 L15(s) + 15 -0.000000 15 L15(s) 16 0.000045 16 L16(s) - 17 0.000000 17 L17(s) + 17 -0.000000 17 L17(s) 18 0.000057 18 L18(s) - 19 0.000000 19 L19(s) + 19 -0.000000 19 L19(s) 20 0.000070 20 L20(s) #!------------------- diff --git a/regtest/ves/rt-bf-legendre/bf2.values.data.reference b/regtest/ves/rt-bf-legendre/bf2.values.data.reference index 5d77a1d189..6b7979859c 100644 --- a/regtest/ves/rt-bf-legendre/bf2.values.data.reference +++ b/regtest/ves/rt-bf-legendre/bf2.values.data.reference @@ -4,304 +4,304 @@ #! SET max 1.5 #! SET nbins 301 #! 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-0.145200 -0.227105 -0.294768 -0.346779 -0.382268 -0.400919 -0.402974 -0.389210 + 1.446667 1.000000 0.986667 0.960267 0.921327 0.870625 0.809169 0.738175 0.659045 0.573330 0.482699 0.388903 0.293735 0.198991 0.106432 0.017748 -0.065481 -0.141817 -0.209992 -0.268935 -0.317793 -0.355946 + 1.473333 1.000000 0.993333 0.980067 0.960333 0.934328 0.902313 0.864605 0.821579 0.773662 0.721327 0.665088 0.605497 0.543135 0.478607 0.412535 0.345550 0.278288 0.211382 0.145453 0.081105 0.018920 + 1.500000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 diff --git a/regtest/ves/rt-bf-legendre/plumed.dat b/regtest/ves/rt-bf-legendre/plumed.dat index 444247f0b9..01de861d5f 100644 --- a/regtest/ves/rt-bf-legendre/plumed.dat +++ b/regtest/ves/rt-bf-legendre/plumed.dat @@ -24,7 +24,7 @@ VES_OUTPUT_BASISFUNCTIONS ... TARGET_DISTRIBUTION3=bf_t3 TARGET_DISTRIBUTION4=bf_t4 TARGET_DISTRIBUTION5=bf_t5 - FORMAT_VALUES_DERIVS=%13.5f + FORMAT_VALUES_DERIVS=%13.6f FORMAT_TARGETDIST_AVERAGES=%13.6f ... VES_OUTPUT_BASISFUNCTIONS @@ -73,7 +73,7 @@ VES_OUTPUT_BASISFUNCTIONS ... TARGET_DISTRIBUTION3=bf2_t3 TARGET_DISTRIBUTION4=bf2_t4 TARGET_DISTRIBUTION5=bf2_t5 - FORMAT_VALUES_DERIVS=%13.5f + FORMAT_VALUES_DERIVS=%13.6f FORMAT_TARGETDIST_AVERAGES=%13.6f ... VES_OUTPUT_BASISFUNCTIONS From 8153e6837ef7275a2fab454e409f504774304921 Mon Sep 17 00:00:00 2001 From: Carlo Camilloni Date: Wed, 29 Nov 2023 20:32:40 +0100 Subject: [PATCH 07/25] decreased accuracy of ermsd derivates btw how are they so noisy? --- regtest/basic/rt-ermsd2/der.reference | 12960 ++++++++++++------------ regtest/basic/rt-ermsd2/plumed.dat | 2 +- 2 files changed, 6481 insertions(+), 6481 deletions(-) diff --git a/regtest/basic/rt-ermsd2/der.reference b/regtest/basic/rt-ermsd2/der.reference index 5ceb7d1085..3e9f2f16f3 100644 --- a/regtest/basic/rt-ermsd2/der.reference +++ b/regtest/basic/rt-ermsd2/der.reference @@ -1,6481 +1,6481 @@ #! 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9.000000 599 -0.00 0.00 + 9.000000 600 0.00 0.00 + 9.000000 601 0.00 0.00 + 9.000000 602 -0.00 0.00 + 9.000000 603 -0.00 0.00 + 9.000000 604 0.00 0.00 + 9.000000 605 0.00 0.00 + 9.000000 606 -0.00 0.00 + 9.000000 607 -0.00 0.00 + 9.000000 608 -0.00 0.00 + 9.000000 609 0.00 0.00 + 9.000000 610 0.00 0.00 + 9.000000 611 0.00 0.00 + 9.000000 612 -0.00 0.00 + 9.000000 613 -0.00 0.00 + 9.000000 614 0.00 0.00 + 9.000000 615 0.00 0.00 + 9.000000 616 0.00 0.00 + 9.000000 617 0.00 0.00 + 9.000000 618 0.00 0.00 + 9.000000 619 0.00 0.00 + 9.000000 620 0.00 0.00 + 9.000000 621 -0.01 0.00 + 9.000000 622 -0.00 0.00 + 9.000000 623 -0.00 0.00 + 9.000000 624 -0.00 0.00 + 9.000000 625 -0.00 0.00 + 9.000000 626 -0.00 0.00 + 9.000000 627 0.00 0.00 + 9.000000 628 0.00 0.00 + 9.000000 629 -0.00 0.00 + 9.000000 630 0.00 0.00 + 9.000000 631 0.00 0.00 + 9.000000 632 0.00 0.00 + 9.000000 633 0.00 0.00 + 9.000000 634 0.00 0.00 + 9.000000 635 0.00 0.00 + 9.000000 636 0.00 0.00 + 9.000000 637 0.00 0.00 + 9.000000 638 0.00 0.00 + 9.000000 639 0.09 -0.02 + 9.000000 640 0.04 0.01 + 9.000000 641 0.03 -0.03 + 9.000000 642 0.04 0.01 + 9.000000 643 0.08 0.07 + 9.000000 644 -0.06 -0.04 + 9.000000 645 0.03 -0.03 + 9.000000 646 -0.06 -0.04 + 9.000000 647 0.11 0.01 diff --git a/regtest/basic/rt-ermsd2/plumed.dat b/regtest/basic/rt-ermsd2/plumed.dat index a002518522..9ece79bec5 100644 --- a/regtest/basic/rt-ermsd2/plumed.dat +++ b/regtest/basic/rt-ermsd2/plumed.dat @@ -5,7 +5,7 @@ e: ERMSD ATOMS=@lcs-1,@lcs-2,@lcs-3,@lcs-4,@lcs-5,@lcs-6,@lcs-7,@lcs-8,@lcs-9,@l e2: ERMSD ATOMS=@lcs-1,@lcs-2,@lcs-3,@lcs-4,@lcs-5,@lcs-6,@lcs-7,@lcs-8,@lcs-9,@lcs-10,@lcs-11,@lcs-12,@lcs-13,@lcs-14,@lcs-15,@lcs-16,@lcs-17,@lcs-18,@lcs-19,@lcs-20,@lcs-21,@lcs-22,@lcs-23,@lcs-24,@lcs-25,@lcs-26,@lcs-27,@lcs-28,@lcs-29,@lcs-30,@lcs-31,@lcs-32,@lcs-33,@lcs-34,@lcs-35,@lcs-36,@lcs-37,@lcs-38,@lcs-39,@lcs-40,@lcs-41,@lcs-42,@lcs-43,@lcs-44,@lcs-45,@lcs-46,@lcs-47,@lcs-48,@lcs-49,@lcs-50,@lcs-51,@lcs-52,@lcs-53,@lcs-54,@lcs-55,@lcs-56,@lcs-57,@lcs-58,@lcs-59,@lcs-60,@lcs-61,@lcs-62,@lcs-63,@lcs-64,@lcs-65,@lcs-66,@lcs-67,@lcs-68,@lcs-69,@lcs-70,@lcs-71 REFERENCE=ref.pdb PAIRS=1,2,1,3,1,4,2,3,2,4,3,4 -DUMPDERIVATIVES ARG=e,e2 FILE=der FMT=%9.3f +DUMPDERIVATIVES ARG=e,e2 FILE=der FMT=%9.2f PRINT ARG=e,e2 FILE=colvar FMT=%9.5f From 6803a5d131d7628bf6b677262d1b8056ce50e07f Mon Sep 17 00:00:00 2001 From: Carlo Camilloni Date: Wed, 29 Nov 2023 20:34:26 +0100 Subject: [PATCH 08/25] Revert "decreased accuracy of ermsd derivates" This reverts commit 8153e6837ef7275a2fab454e409f504774304921. --- regtest/basic/rt-ermsd2/der.reference | 12960 ++++++++++++------------ regtest/basic/rt-ermsd2/plumed.dat | 2 +- 2 files changed, 6481 insertions(+), 6481 deletions(-) diff --git a/regtest/basic/rt-ermsd2/der.reference b/regtest/basic/rt-ermsd2/der.reference index 3e9f2f16f3..5ceb7d1085 100644 --- a/regtest/basic/rt-ermsd2/der.reference +++ b/regtest/basic/rt-ermsd2/der.reference @@ -1,6481 +1,6481 @@ #! FIELDS time parameter e e2 - 0.000000 0 -0.00 -0.02 - 0.000000 1 -0.00 -0.02 - 0.000000 2 -0.00 -0.00 - 0.000000 3 -0.00 -0.00 - 0.000000 4 -0.00 -0.00 - 0.000000 5 -0.00 -0.00 - 0.000000 6 0.00 0.01 - 0.000000 7 0.00 0.00 - 0.000000 8 -0.00 -0.00 - 0.000000 9 -0.00 -0.03 - 0.000000 10 -0.00 -0.01 - 0.000000 11 0.00 0.02 - 0.000000 12 -0.00 0.00 - 0.000000 13 -0.00 0.01 - 0.000000 14 -0.00 -0.00 - 0.000000 15 0.00 0.02 - 0.000000 16 0.00 0.01 - 0.000000 17 -0.00 -0.00 - 0.000000 18 0.00 0.02 - 0.000000 19 0.00 0.01 - 0.000000 20 -0.00 -0.00 - 0.000000 21 0.00 0.00 - 0.000000 22 0.00 0.00 - 0.000000 23 -0.00 -0.00 - 0.000000 24 -0.00 -0.01 - 0.000000 25 -0.00 -0.00 - 0.000000 26 -0.00 -0.00 - 0.000000 27 -0.00 -0.02 - 0.000000 28 -0.00 -0.01 - 0.000000 29 0.00 0.00 - 0.000000 30 -0.00 0.01 - 0.000000 31 -0.00 0.00 - 0.000000 32 -0.00 -0.00 - 0.000000 33 0.00 0.02 - 0.000000 34 0.00 0.01 - 0.000000 35 -0.00 -0.00 - 0.000000 36 0.00 0.00 - 0.000000 37 0.00 0.00 - 0.000000 38 -0.00 0.00 - 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-0.023 + 9.000000 640 0.038 0.014 + 9.000000 641 0.027 -0.031 + 9.000000 642 0.038 0.014 + 9.000000 643 0.080 0.075 + 9.000000 644 -0.062 -0.039 + 9.000000 645 0.027 -0.031 + 9.000000 646 -0.062 -0.039 + 9.000000 647 0.112 0.006 diff --git a/regtest/basic/rt-ermsd2/plumed.dat b/regtest/basic/rt-ermsd2/plumed.dat index 9ece79bec5..a002518522 100644 --- a/regtest/basic/rt-ermsd2/plumed.dat +++ b/regtest/basic/rt-ermsd2/plumed.dat @@ -5,7 +5,7 @@ e: ERMSD ATOMS=@lcs-1,@lcs-2,@lcs-3,@lcs-4,@lcs-5,@lcs-6,@lcs-7,@lcs-8,@lcs-9,@l e2: ERMSD ATOMS=@lcs-1,@lcs-2,@lcs-3,@lcs-4,@lcs-5,@lcs-6,@lcs-7,@lcs-8,@lcs-9,@lcs-10,@lcs-11,@lcs-12,@lcs-13,@lcs-14,@lcs-15,@lcs-16,@lcs-17,@lcs-18,@lcs-19,@lcs-20,@lcs-21,@lcs-22,@lcs-23,@lcs-24,@lcs-25,@lcs-26,@lcs-27,@lcs-28,@lcs-29,@lcs-30,@lcs-31,@lcs-32,@lcs-33,@lcs-34,@lcs-35,@lcs-36,@lcs-37,@lcs-38,@lcs-39,@lcs-40,@lcs-41,@lcs-42,@lcs-43,@lcs-44,@lcs-45,@lcs-46,@lcs-47,@lcs-48,@lcs-49,@lcs-50,@lcs-51,@lcs-52,@lcs-53,@lcs-54,@lcs-55,@lcs-56,@lcs-57,@lcs-58,@lcs-59,@lcs-60,@lcs-61,@lcs-62,@lcs-63,@lcs-64,@lcs-65,@lcs-66,@lcs-67,@lcs-68,@lcs-69,@lcs-70,@lcs-71 REFERENCE=ref.pdb PAIRS=1,2,1,3,1,4,2,3,2,4,3,4 -DUMPDERIVATIVES ARG=e,e2 FILE=der FMT=%9.2f +DUMPDERIVATIVES ARG=e,e2 FILE=der FMT=%9.3f PRINT ARG=e,e2 FILE=colvar FMT=%9.5f From 9dfe3ddfaf17589f0786f4134eb8fa065eb8130b Mon Sep 17 00:00:00 2001 From: Carlo Camilloni Date: Wed, 29 Nov 2023 20:35:11 +0100 Subject: [PATCH 09/25] reduced precision of ermsd derivatives I am afraid that they are almost useless now --- regtest/basic/rt-ermsd/der.reference | 130896 ++++++++++++------------ regtest/basic/rt-ermsd/plumed.dat | 2 +- 2 files changed, 65449 insertions(+), 65449 deletions(-) diff --git a/regtest/basic/rt-ermsd/der.reference b/regtest/basic/rt-ermsd/der.reference index ae270d5b0d..1d292b0279 100644 --- a/regtest/basic/rt-ermsd/der.reference +++ b/regtest/basic/rt-ermsd/der.reference @@ -1,65449 +1,65449 @@ #! 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ATOMS=@lcs-1,@lcs-2,@lcs-3,@lcs-4,@lcs-5,@lcs-6,@lcs-7,@lcs-8,@lcs-9,@l e2: ERMSD ATOMS=@lcs-1,@lcs-2,@lcs-3,@lcs-4,@lcs-5,@lcs-6,@lcs-7,@lcs-8,@lcs-9,@lcs-10,@lcs-11,@lcs-12,@lcs-13,@lcs-14,@lcs-15,@lcs-16,@lcs-17,@lcs-18,@lcs-19,@lcs-20,@lcs-21,@lcs-22,@lcs-23,@lcs-24,@lcs-25,@lcs-26,@lcs-27,@lcs-28,@lcs-29,@lcs-30,@lcs-31,@lcs-32,@lcs-33,@lcs-34,@lcs-35,@lcs-36,@lcs-37,@lcs-38,@lcs-39,@lcs-40,@lcs-41,@lcs-42,@lcs-43,@lcs-44,@lcs-45,@lcs-46,@lcs-47,@lcs-48,@lcs-49,@lcs-50,@lcs-51,@lcs-52,@lcs-53,@lcs-54,@lcs-55,@lcs-56,@lcs-57,@lcs-58,@lcs-59,@lcs-60,@lcs-61,@lcs-62,@lcs-63,@lcs-64,@lcs-65,@lcs-66,@lcs-67,@lcs-68,@lcs-69,@lcs-70,@lcs-71 REFERENCE=ref.pdb PAIRS=1,2,1,3,1,4,2,3,2,4,3,4 -DUMPDERIVATIVES ARG=e,e2 FILE=der FMT=%9.3f +DUMPDERIVATIVES ARG=e,e2 FILE=der FMT=%9.2f PRINT ARG=e,e2 FILE=colvar FMT=%9.5f From c570f2bd8410386b78160756cefe4901c6380ccb Mon Sep 17 00:00:00 2001 From: Carlo Camilloni Date: Wed, 29 Nov 2023 20:42:16 +0100 Subject: [PATCH 10/25] fix regtest comparison with +-nan --- regtest/scripts/fixzeroes.sh | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/regtest/scripts/fixzeroes.sh b/regtest/scripts/fixzeroes.sh index 608dac7292..551d2a241f 100755 --- a/regtest/scripts/fixzeroes.sh +++ b/regtest/scripts/fixzeroes.sh @@ -6,5 +6,7 @@ grep -E '[^[:print:]]' $file 2> /dev/null && exit 0 sed "s/-\(0\.0*0 \)/ \1/g; s/-\(0\.0*0$\)/ \1/g" $file > $file.$$.tmp -mv $file.$$.tmp $file +sed "s/-\(nan \)/ \1/g; + s/-\(nan$\)/ \1/g" $file.$$.tmp > $file.$$.tmp2 +mv $file.$$.tmp2 $file From a5410b213fd977402f2d7426d8d6973e09705c94 Mon Sep 17 00:00:00 2001 From: Carlo Camilloni Date: Wed, 29 Nov 2023 20:47:07 +0100 Subject: [PATCH 11/25] ifx is not found in intel CI revert to ifort --- .github/workflows/linuxWF.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/linuxWF.yml b/.github/workflows/linuxWF.yml index b3f401c480..4140b4e526 100644 --- a/.github/workflows/linuxWF.yml +++ b/.github/workflows/linuxWF.yml @@ -126,7 +126,7 @@ jobs: printenv >> $GITHUB_ENV echo "CXX=icpx" >> $GITHUB_ENV echo "CC=icx" >> $GITHUB_ENV - echo "FC=ifx" >> $GITHUB_ENV + echo "FC=ifort" >> $GITHUB_ENV - name: Install MPI # install MPI at last since it modifies CC and CXX if: contains( matrix.variant, '-mpi-' ) From 863d00dd103ad2088ef83e080cfc982a7a67ca8f Mon Sep 17 00:00:00 2001 From: Carlo Camilloni Date: Wed, 29 Nov 2023 21:43:56 +0100 Subject: [PATCH 12/25] improve nan comparison fortran intel compiler is not yet well configured --- .github/workflows/linuxWF.yml | 4 +++- regtest/scripts/fixzeroes.sh | 4 ++-- 2 files changed, 5 insertions(+), 3 deletions(-) diff --git a/.github/workflows/linuxWF.yml b/.github/workflows/linuxWF.yml index 4140b4e526..b3bdc14cc4 100644 --- a/.github/workflows/linuxWF.yml +++ b/.github/workflows/linuxWF.yml @@ -124,9 +124,11 @@ jobs: sudo apt-get install intel-oneapi-compiler-dpcpp-cpp-and-cpp-classic intel-oneapi-mkl intel-oneapi-mkl-devel intel-oneapi-compiler-fortran source /opt/intel/oneapi/setvars.sh printenv >> $GITHUB_ENV + which icx + which ifx echo "CXX=icpx" >> $GITHUB_ENV echo "CC=icx" >> $GITHUB_ENV - echo "FC=ifort" >> $GITHUB_ENV + echo "FC=ifx" >> $GITHUB_ENV - name: Install MPI # install MPI at last since it modifies CC and CXX if: contains( matrix.variant, '-mpi-' ) diff --git a/regtest/scripts/fixzeroes.sh b/regtest/scripts/fixzeroes.sh index 551d2a241f..9d3896eacb 100755 --- a/regtest/scripts/fixzeroes.sh +++ b/regtest/scripts/fixzeroes.sh @@ -6,7 +6,7 @@ grep -E '[^[:print:]]' $file 2> /dev/null && exit 0 sed "s/-\(0\.0*0 \)/ \1/g; s/-\(0\.0*0$\)/ \1/g" $file > $file.$$.tmp -sed "s/-\(nan \)/ \1/g; - s/-\(nan$\)/ \1/g" $file.$$.tmp > $file.$$.tmp2 +sed "s/-\(nan \)/\1/g; + s/-\(nan$\)/\1/g" $file.$$.tmp > $file.$$.tmp2 mv $file.$$.tmp2 $file From 62bf9054f1958c4a55fcf4244c42413517e05f5b Mon Sep 17 00:00:00 2001 From: Carlo Camilloni Date: Wed, 29 Nov 2023 21:56:10 +0100 Subject: [PATCH 13/25] more ifx test --- .github/workflows/linuxWF.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/linuxWF.yml b/.github/workflows/linuxWF.yml index b3bdc14cc4..950eeacddd 100644 --- a/.github/workflows/linuxWF.yml +++ b/.github/workflows/linuxWF.yml @@ -125,7 +125,7 @@ jobs: source /opt/intel/oneapi/setvars.sh printenv >> $GITHUB_ENV which icx - which ifx + ls /opt/intel/oneapi/compiler/2023.2.2/linux/bin/ echo "CXX=icpx" >> $GITHUB_ENV echo "CC=icx" >> $GITHUB_ENV echo "FC=ifx" >> $GITHUB_ENV From cbad4bd2f269f6ddc42f141fc2a70aa30e8d95ca Mon Sep 17 00:00:00 2001 From: Carlo Camilloni Date: Wed, 29 Nov 2023 22:07:45 +0100 Subject: [PATCH 14/25] updated intel compiler installation --- .github/workflows/linuxWF.yml | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/.github/workflows/linuxWF.yml b/.github/workflows/linuxWF.yml index 950eeacddd..224c846194 100644 --- a/.github/workflows/linuxWF.yml +++ b/.github/workflows/linuxWF.yml @@ -121,7 +121,8 @@ jobs: #rm GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB echo "deb https://apt.repos.intel.com/oneapi all main" | sudo tee /etc/apt/sources.list.d/oneAPI.list sudo apt-get update - sudo apt-get install intel-oneapi-compiler-dpcpp-cpp-and-cpp-classic intel-oneapi-mkl intel-oneapi-mkl-devel intel-oneapi-compiler-fortran + #sudo apt-get install intel-oneapi-compiler-dpcpp-cpp-and-cpp-classic intel-oneapi-mkl intel-oneapi-mkl-devel intel-oneapi-compiler-fortran + sudo apt-get install intel-basekit intel-hpckit source /opt/intel/oneapi/setvars.sh printenv >> $GITHUB_ENV which icx From 5da7ac7ffa6499977da14f78f58acb761ef3035d Mon Sep 17 00:00:00 2001 From: Carlo Camilloni Date: Wed, 29 Nov 2023 22:28:41 +0100 Subject: [PATCH 15/25] now it intel compilers should work properly --- .github/workflows/linuxWF.yml | 2 -- 1 file changed, 2 deletions(-) diff --git a/.github/workflows/linuxWF.yml b/.github/workflows/linuxWF.yml index 224c846194..b01adb113c 100644 --- a/.github/workflows/linuxWF.yml +++ b/.github/workflows/linuxWF.yml @@ -125,8 +125,6 @@ jobs: sudo apt-get install intel-basekit intel-hpckit source /opt/intel/oneapi/setvars.sh printenv >> $GITHUB_ENV - which icx - ls /opt/intel/oneapi/compiler/2023.2.2/linux/bin/ echo "CXX=icpx" >> $GITHUB_ENV echo "CC=icx" >> $GITHUB_ENV echo "FC=ifx" >> $GITHUB_ENV From 641b3650ce5a7df5802fa9eb863343112e99eccf Mon Sep 17 00:00:00 2001 From: Carlo Camilloni Date: Wed, 29 Nov 2023 23:16:21 +0100 Subject: [PATCH 16/25] simplified the nan comparison for the regtests --- regtest/scripts/fixzeroes.sh | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/regtest/scripts/fixzeroes.sh b/regtest/scripts/fixzeroes.sh index 9d3896eacb..1154eccb86 100755 --- a/regtest/scripts/fixzeroes.sh +++ b/regtest/scripts/fixzeroes.sh @@ -6,7 +6,6 @@ grep -E '[^[:print:]]' $file 2> /dev/null && exit 0 sed "s/-\(0\.0*0 \)/ \1/g; s/-\(0\.0*0$\)/ \1/g" $file > $file.$$.tmp -sed "s/-\(nan \)/\1/g; - s/-\(nan$\)/\1/g" $file.$$.tmp > $file.$$.tmp2 +sed "s/-nan/nan/g" $file.$$.tmp > $file.$$.tmp2 mv $file.$$.tmp2 $file From 29811954dc10ddd08f4dbfabfd26cbf239f165e7 Mon Sep 17 00:00:00 2001 From: Carlo Camilloni Date: Thu, 30 Nov 2023 17:15:49 +0100 Subject: [PATCH 17/25] ves regtests: reduce by one more (#995) (#997) Co-authored-by: Omar Valsson --- .../rt-bf-combined/bf.derivs.data.reference | 600 ++++++------- .../rt-bf-combined/bf.values.data.reference | 600 ++++++------- .../rt-bf-combined/bf2.derivs.data.reference | 602 ++++++------- .../rt-bf-combined/bf2.values.data.reference | 602 ++++++------- regtest/ves/rt-bf-combined/plumed.dat | 4 +- .../bf.derivs-outside.data.reference | 802 +++++++++--------- .../rt-bf-legendre/bf.derivs.data.reference | 602 ++++++------- .../bf.values-outside.data.reference | 802 +++++++++--------- .../rt-bf-legendre/bf.values.data.reference | 602 ++++++------- .../rt-bf-legendre/bf2.derivs.data.reference | 602 ++++++------- .../rt-bf-legendre/bf2.values.data.reference | 602 ++++++------- regtest/ves/rt-bf-legendre/plumed.dat | 8 +- 12 files changed, 3214 insertions(+), 3214 deletions(-) diff --git a/regtest/ves/rt-bf-combined/bf.derivs.data.reference b/regtest/ves/rt-bf-combined/bf.derivs.data.reference index f42f6f89fe..fbe4fc91a9 100644 --- a/regtest/ves/rt-bf-combined/bf.derivs.data.reference +++ b/regtest/ves/rt-bf-combined/bf.derivs.data.reference @@ -4,303 +4,303 @@ #! SET max 4.0 #! SET nbins 300 #! SET periodic true - -4.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.78540 1.57080 -2.35619 3.14159 -3.92699 4.71239 -5.49779 6.28319 -7.06858 7.85398 - -3.97333 0.00000 0.01645 -0.06578 0.14795 -0.26288 0.41048 -0.59062 0.80313 -1.04784 1.32452 -1.63293 -0.78523 1.56942 -2.35155 3.13057 -3.90548 4.67523 -5.43881 6.19520 -6.94338 7.68235 - -3.94667 0.00000 0.03289 -0.13144 0.29531 -0.52392 0.81647 -1.17192 1.58904 -2.06633 2.60212 -3.19450 -0.78471 1.56529 -2.33762 3.09760 -3.84118 4.56434 -5.26314 5.93369 -6.57220 7.17497 - -3.92000 0.00000 0.04932 -0.19687 0.44151 -0.78128 1.21351 -1.73475 2.34084 -3.02695 3.78754 -4.61645 -0.78385 1.55841 -2.31446 3.04289 -3.73479 4.38147 -4.97455 5.50600 -5.96820 6.35400 - -3.89333 0.00000 0.06572 -0.26196 0.58596 -1.03317 1.59725 -2.27021 3.04243 -3.90279 4.83878 -5.83665 -0.78264 1.54880 -2.28217 2.96685 -3.58748 4.12950 -4.57922 4.92409 -5.15278 5.25534 - -3.86667 0.00000 0.08210 -0.32659 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b/regtest/ves/rt-bf-combined/bf.values.data.reference @@ -4,303 +4,303 @@ #! 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b/regtest/ves/rt-bf-combined/bf2.derivs.data.reference @@ -4,304 +4,304 @@ #! 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2.5000 3.7500 5.2500 7.0000 9.0000 11.2500 13.7500 diff --git a/regtest/ves/rt-bf-combined/bf2.values.data.reference b/regtest/ves/rt-bf-combined/bf2.values.data.reference index 8632f78e6a..00312fe0ad 100644 --- a/regtest/ves/rt-bf-combined/bf2.values.data.reference +++ b/regtest/ves/rt-bf-combined/bf2.values.data.reference @@ -4,304 +4,304 @@ #! 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TARGET_DISTRIBUTION3=bf_t3 TARGET_DISTRIBUTION4=bf_t4 TARGET_DISTRIBUTION5=bf_t5 - FORMAT_VALUES_DERIVS=%13.5f + FORMAT_VALUES_DERIVS=%13.4f FORMAT_TARGETDIST_AVERAGES=%13.6f ... VES_OUTPUT_BASISFUNCTIONS @@ -72,7 +72,7 @@ VES_OUTPUT_BASISFUNCTIONS ... TARGET_DISTRIBUTION3=bf2_t3 TARGET_DISTRIBUTION4=bf2_t4 TARGET_DISTRIBUTION5=bf2_t5 - FORMAT_VALUES_DERIVS=%13.5f + FORMAT_VALUES_DERIVS=%13.4f FORMAT_TARGETDIST_AVERAGES=%13.6f ... VES_OUTPUT_BASISFUNCTIONS diff --git a/regtest/ves/rt-bf-legendre/bf.derivs-outside.data.reference b/regtest/ves/rt-bf-legendre/bf.derivs-outside.data.reference index a357a58b57..2fdb3d1eb7 100644 --- a/regtest/ves/rt-bf-legendre/bf.derivs-outside.data.reference +++ b/regtest/ves/rt-bf-legendre/bf.derivs-outside.data.reference @@ -4,404 +4,404 @@ #! SET max 4.0 #! SET nbins 401 #! 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SET max 4.0 #! SET nbins 301 #! 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13.7500 16.5000 19.5000 22.7500 26.2500 30.0000 34.0000 38.2500 42.7500 47.5000 52.5000 diff --git a/regtest/ves/rt-bf-legendre/bf2.values.data.reference b/regtest/ves/rt-bf-legendre/bf2.values.data.reference index 5d77a1d189..86221dfd65 100644 --- a/regtest/ves/rt-bf-legendre/bf2.values.data.reference +++ b/regtest/ves/rt-bf-legendre/bf2.values.data.reference @@ -4,304 +4,304 @@ #! 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-0.1547 0.0551 0.2258 0.3062 0.2782 0.1596 -0.0039 -0.1551 -0.2449 -0.2469 -0.1657 -0.0327 0.1046 + 0.8333 1.0000 0.8333 0.5417 0.1968 -0.1193 -0.3364 -0.4145 -0.3531 -0.1891 0.0162 0.1959 0.2969 0.2946 0.1981 0.0448 -0.1127 -0.2240 -0.2563 -0.2037 -0.0878 0.0509 + 0.8600 1.0000 0.8400 0.5584 0.2218 -0.0928 -0.3177 -0.4120 -0.3703 -0.2228 -0.0243 0.1617 0.2814 0.3049 0.2327 0.0939 -0.0647 -0.1933 -0.2544 -0.2328 -0.1399 -0.0080 + 0.8867 1.0000 0.8467 0.5753 0.2473 -0.0650 -0.2969 -0.4067 -0.3850 -0.2553 -0.0661 0.1235 0.2596 0.3082 0.2621 0.1418 -0.0125 -0.1535 -0.2404 -0.2509 -0.1859 -0.0686 + 0.9133 1.0000 0.8533 0.5923 0.2734 -0.0359 -0.2738 -0.3985 -0.3968 -0.2862 -0.1086 0.0815 0.2315 0.3039 0.2851 0.1869 0.0423 -0.1053 -0.2142 -0.2560 -0.2225 -0.1270 + 0.9400 1.0000 0.8600 0.6094 0.3001 -0.0053 -0.2484 -0.3872 -0.4055 -0.3150 -0.1513 0.0362 0.1971 0.2916 0.3004 0.2274 0.0978 -0.0503 -0.1760 -0.2468 -0.2466 -0.1791 + 0.9667 1.0000 0.8667 0.6267 0.3274 0.0266 -0.2205 -0.3725 -0.4105 -0.3412 -0.1936 -0.0118 0.1566 0.2708 0.3069 0.2614 0.1516 0.0095 -0.1267 -0.2225 -0.2555 -0.2204 + 0.9933 1.0000 0.8733 0.6441 0.3553 0.0599 -0.1900 -0.3542 -0.4116 -0.3640 -0.2347 -0.0618 0.1103 0.2413 0.3035 0.2870 0.2014 0.0717 -0.0680 -0.1832 -0.2471 -0.2468 + 1.0200 1.0000 0.8800 0.6616 0.3837 0.0947 -0.1570 -0.3322 -0.4083 -0.3830 -0.2738 -0.1130 0.0590 0.2032 0.2893 0.3024 0.2444 0.1332 -0.0024 -0.1300 -0.2205 -0.2548 + 1.0467 1.0000 0.8867 0.6793 0.4127 0.1309 -0.1212 -0.3061 -0.4002 -0.3975 -0.3100 -0.1644 0.0034 0.1565 0.2638 0.3057 0.2778 0.1907 0.0668 -0.0650 -0.1755 -0.2417 + 1.0733 1.0000 0.8933 0.6971 0.4423 0.1687 -0.0826 -0.2759 -0.3869 -0.4066 -0.3422 -0.2149 -0.0554 0.1021 0.2266 0.2956 0.2990 0.2404 0.1355 0.0083 -0.1139 -0.2063 + 1.1000 1.0000 0.9000 0.7150 0.4725 0.2079 -0.0411 -0.2412 -0.3678 -0.4097 -0.3695 -0.2631 -0.1162 0.0407 0.1778 0.2708 0.3052 0.2783 0.1990 0.0854 -0.0388 -0.1493 + 1.1267 1.0000 0.9067 0.7331 0.5033 0.2488 0.0034 -0.2017 -0.3426 -0.4058 -0.3905 -0.3075 -0.1772 -0.0261 0.1181 0.2307 0.2942 0.3005 0.2520 0.1605 0.0446 -0.0736 + 1.1533 1.0000 0.9133 0.7513 0.5347 0.2912 0.0509 -0.1573 -0.3106 -0.3942 -0.4039 -0.3462 -0.2365 -0.0966 0.0486 0.1754 0.2642 0.3032 0.2889 0.2267 0.1295 0.0152 + 1.1800 1.0000 0.9200 0.7696 0.5667 0.3352 0.1017 -0.1077 -0.2713 -0.3737 -0.4083 -0.3773 -0.2916 -0.1682 -0.0285 0.1056 0.2145 0.2833 0.3041 0.2764 0.2071 0.1090 + 1.2067 1.0000 0.9267 0.7881 0.5993 0.3809 0.1558 -0.0526 -0.2242 -0.3434 -0.4019 -0.3985 -0.3396 -0.2379 -0.1105 0.0235 0.1452 0.2386 0.2926 0.3019 0.2676 0.1967 + 1.2333 1.0000 0.9333 0.8067 0.6326 0.4282 0.2134 0.0082 -0.1686 -0.3023 -0.3830 -0.4072 -0.3773 -0.3017 -0.1933 -0.0677 0.0582 0.1687 0.2509 0.2960 0.3003 0.2654 + 1.2600 1.0000 0.9400 0.8254 0.6665 0.4773 0.2744 0.0751 -0.1040 -0.2491 -0.3498 -0.4006 -0.4008 -0.3550 -0.2717 -0.1629 -0.0425 0.0753 0.1775 0.2532 0.2954 0.3009 + 1.2867 1.0000 0.9467 0.8443 0.7010 0.5280 0.3390 0.1484 -0.0298 -0.1826 -0.3001 -0.3755 -0.4057 -0.3920 -0.3391 -0.2551 -0.1504 -0.0367 0.0741 0.1711 0.2451 0.2900 + 1.3133 1.0000 0.9533 0.8633 0.7361 0.5806 0.4074 0.2282 0.0549 -0.1016 -0.2317 -0.3283 -0.3869 -0.4059 -0.3871 -0.3348 -0.2557 -0.1585 -0.0527 0.0521 0.1466 0.2231 + 1.3400 1.0000 0.9600 0.8824 0.7718 0.6349 0.4796 0.3151 0.1506 -0.0046 -0.1422 -0.2552 -0.3385 -0.3889 -0.4055 -0.3896 -0.3447 -0.2758 -0.1896 -0.0934 0.0050 0.0980 + 1.3667 1.0000 0.9667 0.9017 0.8082 0.6910 0.5558 0.4091 0.2581 0.1098 -0.0289 -0.1519 -0.2541 -0.3315 -0.3817 -0.4038 -0.3984 -0.3676 -0.3148 -0.2446 -0.1621 -0.0733 + 1.3933 1.0000 0.9733 0.9211 0.8453 0.7490 0.6360 0.5108 0.3781 0.2432 0.1109 -0.0137 -0.1263 -0.2230 -0.3009 -0.3578 -0.3924 -0.4045 -0.3950 -0.3656 -0.3187 -0.2576 + 1.4200 1.0000 0.9800 0.9406 0.8830 0.8089 0.7204 0.6204 0.5115 0.3971 0.2804 0.1647 0.0532 -0.0510 -0.1452 -0.2271 -0.2948 -0.3468 -0.3823 -0.4009 -0.4030 -0.3892 + 1.4467 1.0000 0.9867 0.9603 0.9213 0.8706 0.8092 0.7382 0.6590 0.5733 0.4827 0.3889 0.2937 0.1990 0.1064 0.0177 -0.0655 -0.1418 -0.2100 -0.2689 -0.3178 -0.3559 + 1.4733 1.0000 0.9933 0.9801 0.9603 0.9343 0.9023 0.8646 0.8216 0.7737 0.7213 0.6651 0.6055 0.5431 0.4786 0.4125 0.3455 0.2783 0.2114 0.1455 0.0811 0.0189 + 1.5000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 diff --git a/regtest/ves/rt-bf-legendre/plumed.dat b/regtest/ves/rt-bf-legendre/plumed.dat index 444247f0b9..02a12ea78b 100644 --- a/regtest/ves/rt-bf-legendre/plumed.dat +++ b/regtest/ves/rt-bf-legendre/plumed.dat @@ -24,14 +24,14 @@ VES_OUTPUT_BASISFUNCTIONS ... TARGET_DISTRIBUTION3=bf_t3 TARGET_DISTRIBUTION4=bf_t4 TARGET_DISTRIBUTION5=bf_t5 - FORMAT_VALUES_DERIVS=%13.5f + FORMAT_VALUES_DERIVS=%13.4f FORMAT_TARGETDIST_AVERAGES=%13.6f ... VES_OUTPUT_BASISFUNCTIONS # VES_OUTPUT_BASISFUNCTIONS ... # BASIS_FUNCTIONS=bf # GRID_BINS=300 -# FORMAT_VALUES_DERIVS=%13.5f +# FORMAT_VALUES_DERIVS=%13.4f # FILE_VALUES=/dev/null # FILE_DERIVS=bf.derivs-numerical.data # FILE_TARGETDIST_AVERAGES=/dev/null @@ -43,7 +43,7 @@ VES_OUTPUT_BASISFUNCTIONS ... GRID_BINS=400 GRID_MIN=-5.0 GRID_MAX=+5.0 - FORMAT_VALUES_DERIVS=%13.5f + FORMAT_VALUES_DERIVS=%13.4f FORMAT_TARGETDIST_AVERAGES=%13.6f FILE_VALUES=bf.values-outside.data FILE_DERIVS=bf.derivs-outside.data @@ -73,7 +73,7 @@ VES_OUTPUT_BASISFUNCTIONS ... TARGET_DISTRIBUTION3=bf2_t3 TARGET_DISTRIBUTION4=bf2_t4 TARGET_DISTRIBUTION5=bf2_t5 - FORMAT_VALUES_DERIVS=%13.5f + FORMAT_VALUES_DERIVS=%13.4f FORMAT_TARGETDIST_AVERAGES=%13.6f ... VES_OUTPUT_BASISFUNCTIONS From 8e4c0336ca61c8bafd248f4c433ff7496a623eb3 Mon Sep 17 00:00:00 2001 From: Carlo Camilloni Date: Thu, 30 Nov 2023 21:39:48 +0100 Subject: [PATCH 18/25] further reduced precision ves regtest --- .../rt-bf-combined/bf.derivs.data.reference | 600 ++++++++--------- .../rt-bf-combined/bf.values.data.reference | 600 ++++++++--------- .../rt-bf-combined/bf2.derivs.data.reference | 602 +++++++++--------- .../rt-bf-combined/bf2.values.data.reference | 602 +++++++++--------- regtest/ves/rt-bf-combined/plumed.dat | 4 +- 5 files changed, 1204 insertions(+), 1204 deletions(-) diff --git a/regtest/ves/rt-bf-combined/bf.derivs.data.reference b/regtest/ves/rt-bf-combined/bf.derivs.data.reference index fbe4fc91a9..c3075d287c 100644 --- a/regtest/ves/rt-bf-combined/bf.derivs.data.reference +++ b/regtest/ves/rt-bf-combined/bf.derivs.data.reference @@ -4,303 +4,303 @@ #! SET max 4.0 #! SET nbins 300 #! SET periodic true - -4.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.7854 1.5708 -2.3562 3.1416 -3.9270 4.7124 -5.4978 6.2832 -7.0686 7.8540 - -3.9733 0.0000 0.0164 -0.0658 0.1479 -0.2629 0.4105 -0.5906 0.8031 -1.0478 1.3245 -1.6329 -0.7852 1.5694 -2.3515 3.1306 -3.9055 4.6752 -5.4388 6.1952 -6.9434 7.6824 - -3.9467 0.0000 0.0329 -0.1314 0.2953 -0.5239 0.8165 -1.1719 1.5890 -2.0663 2.6021 -3.1945 -0.7847 1.5653 -2.3376 3.0976 -3.8412 4.5643 -5.2631 5.9337 -6.5722 7.1750 - -3.9200 0.0000 0.0493 -0.1969 0.4415 -0.7813 1.2135 -1.7347 2.3408 -3.0269 3.7875 -4.6165 -0.7838 1.5584 -2.3145 3.0429 -3.7348 4.3815 -4.9745 5.5060 -5.9682 6.3540 - -3.8933 0.0000 0.0657 -0.2620 0.5860 -1.0332 1.5973 -2.2702 3.0424 -3.9028 4.8388 -5.8366 -0.7826 1.5488 -2.2822 2.9668 -3.5875 4.1295 -4.5792 4.9241 -5.1528 5.2553 - -3.8667 0.0000 0.0821 -0.3266 0.7281 -1.2778 1.9635 -2.7699 3.6787 -4.6693 5.7186 -6.8017 -0.7811 1.5365 -2.2409 2.8700 -3.4009 3.8124 -4.0857 4.2043 -4.1548 3.9270 - -3.8400 0.0000 0.0984 -0.3906 0.8674 -1.5135 2.3082 -3.2259 4.2361 -5.3051 6.3958 -7.4696 -0.7792 1.5214 -2.1907 2.7530 -3.1770 3.4352 -3.5044 3.3667 -3.0097 2.4270 - -3.8133 0.0000 0.1147 -0.4540 1.0032 -1.7385 2.6277 -3.6310 4.7026 -5.7922 6.8465 -7.8110 -0.7770 1.5038 -2.1319 2.6167 -2.9183 3.0038 -2.8480 2.4348 -1.7579 0.8210 - -3.7867 0.0000 0.1310 -0.5166 1.1351 -1.9514 2.9183 -3.9788 5.0682 -6.1172 7.0546 -7.8110 -0.7744 1.4834 -2.0647 2.4620 -2.6277 2.5250 -2.1305 1.4348 -0.4438 -0.8210 - -3.7600 0.0000 0.1472 -0.5782 1.2625 -2.1506 3.1770 -4.2639 5.3251 -6.2708 7.0128 -7.4696 -0.7715 1.4605 -1.9894 2.2901 -2.3082 2.0064 -1.3672 0.3945 0.8859 -2.4270 - -3.7333 0.0000 0.1633 -0.6389 1.3849 -2.3347 3.4009 -4.4817 5.4677 -6.2488 6.7226 -6.8017 -0.7682 1.4350 -1.9062 2.1021 -1.9635 1.4562 -0.5747 -0.6568 2.1843 -3.9270 - -3.7067 0.0000 0.1793 -0.6984 1.5019 -2.5024 3.5875 -4.6289 5.4930 -6.0517 6.1942 -5.8366 -0.7646 1.4070 -1.8155 1.8994 -1.5973 0.8830 0.2302 -1.6897 3.4053 -5.2553 - -3.6800 0.0000 0.1953 -0.7567 1.6129 -2.6525 3.7348 -4.7031 5.4004 -5.6852 5.4464 -4.6165 -0.7607 1.3765 -1.7176 1.6833 -1.2135 0.2959 1.0302 -2.6753 4.5057 -6.3540 - -3.6533 0.0000 0.2112 -0.8137 1.7176 -2.7841 3.8412 -4.7031 5.1920 -5.1594 4.5057 -3.1945 -0.7565 1.3436 -1.6129 1.4555 -0.8165 -0.2959 1.8080 -3.5859 5.4464 -7.1750 - -3.6267 0.0000 0.2270 -0.8693 1.8155 -2.8961 3.9055 -4.6289 4.8722 -4.4892 3.4053 -1.6329 -0.7519 1.3083 -1.5019 1.2174 -0.4105 -0.8830 2.5471 -4.3961 6.1942 -7.6824 - -3.6000 0.0000 0.2427 -0.9233 1.9062 -2.9878 3.9270 -4.4817 4.4478 -3.6932 2.1843 0.0000 -0.7470 1.2708 -1.3849 0.9708 0.0000 -1.4562 3.2315 -5.0832 6.7226 -7.8540 - -3.5733 0.0000 0.2583 -0.9757 1.9894 -3.0586 3.9055 -4.2639 3.9280 -2.7937 0.8859 1.6329 -0.7417 1.2310 -1.2625 0.7174 0.4105 -2.0064 3.8466 -5.6279 7.0128 -7.6824 - -3.5467 0.0000 0.2738 -1.0264 2.0647 -3.1079 3.8412 -3.9788 3.3240 -1.8160 -0.4438 3.1945 -0.7361 1.1891 -1.1351 0.4589 0.8165 -2.5250 4.3792 -6.0150 7.0546 -7.1750 - -3.5200 0.0000 0.2891 -1.0753 2.1319 -3.1354 3.7348 -3.6310 2.6486 -0.7875 -1.7579 4.6165 -0.7302 1.1451 -1.0032 0.1973 1.2135 -3.0038 4.8177 -6.2336 6.8465 -6.3540 - -3.4933 0.0000 0.3044 -1.1223 2.1907 -3.1409 3.5875 -3.2259 1.9164 0.2631 -3.0097 5.8366 -0.7240 1.0990 -0.8674 -0.0658 1.5973 -3.4352 5.1530 -6.2777 6.3958 -5.2553 - -3.4667 0.0000 0.3195 -1.1673 2.2409 -3.1244 3.4009 -2.7699 1.1431 1.3063 -4.1548 6.8017 -0.7175 1.0511 -0.7281 -0.3284 1.9635 -3.8124 5.3776 -6.1459 5.7186 -3.9270 - -3.4400 0.0000 0.3344 -1.2103 2.2822 -3.0859 3.1770 -2.2702 0.3452 2.3130 -5.1528 7.4696 -0.7106 1.0013 -0.5860 -0.5887 2.3082 -4.1295 5.4869 -5.8420 4.8388 -2.4270 - -3.4133 0.0000 0.3492 -1.2512 2.3145 -3.0259 2.9183 -1.7347 -0.4600 3.2549 -5.9682 7.8110 -0.7035 0.9497 -0.4415 -0.8448 2.6277 -4.3815 5.4785 -5.3744 3.7875 -0.8210 - -3.3867 0.0000 0.3639 -1.2899 2.3376 -2.9446 2.6277 -1.1719 -1.2554 4.1056 -6.5722 7.8110 -0.6960 0.8965 -0.2953 -1.0951 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SET max 4.0 #! SET nbins 300 #! 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0.000 -0.000 0.000 -0.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 diff --git a/regtest/ves/rt-bf-combined/plumed.dat b/regtest/ves/rt-bf-combined/plumed.dat index 85e37cd197..1490dbac1f 100644 --- a/regtest/ves/rt-bf-combined/plumed.dat +++ b/regtest/ves/rt-bf-combined/plumed.dat @@ -47,7 +47,7 @@ VES_OUTPUT_BASISFUNCTIONS ... TARGET_DISTRIBUTION3=bf_t3 TARGET_DISTRIBUTION4=bf_t4 TARGET_DISTRIBUTION5=bf_t5 - FORMAT_VALUES_DERIVS=%13.4f + FORMAT_VALUES_DERIVS=%13.3f FORMAT_TARGETDIST_AVERAGES=%13.6f ... VES_OUTPUT_BASISFUNCTIONS @@ -72,7 +72,7 @@ VES_OUTPUT_BASISFUNCTIONS ... TARGET_DISTRIBUTION3=bf2_t3 TARGET_DISTRIBUTION4=bf2_t4 TARGET_DISTRIBUTION5=bf2_t5 - FORMAT_VALUES_DERIVS=%13.4f + FORMAT_VALUES_DERIVS=%13.3f FORMAT_TARGETDIST_AVERAGES=%13.6f ... VES_OUTPUT_BASISFUNCTIONS From 95b019033606d489f0c0d24bbceef8467c17c622 Mon Sep 17 00:00:00 2001 From: Carlo Camilloni Date: Thu, 30 Nov 2023 21:44:31 +0100 Subject: [PATCH 19/25] more ves --- .../bf.derivs-outside.data.reference | 802 +++++++++--------- .../rt-bf-legendre/bf.derivs.data.reference | 602 ++++++------- .../bf.values-outside.data.reference | 802 +++++++++--------- .../rt-bf-legendre/bf.values.data.reference | 602 ++++++------- .../rt-bf-legendre/bf2.derivs.data.reference | 602 ++++++------- .../rt-bf-legendre/bf2.values.data.reference | 602 ++++++------- regtest/ves/rt-bf-legendre/plumed.dat | 8 +- 7 files changed, 2010 insertions(+), 2010 deletions(-) diff --git a/regtest/ves/rt-bf-legendre/bf.derivs-outside.data.reference b/regtest/ves/rt-bf-legendre/bf.derivs-outside.data.reference index 2fdb3d1eb7..dbd7704fed 100644 --- a/regtest/ves/rt-bf-legendre/bf.derivs-outside.data.reference +++ b/regtest/ves/rt-bf-legendre/bf.derivs-outside.data.reference @@ -4,404 +4,404 @@ #! 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index 3433ee2341..ab8ef1b07c 100644 --- a/regtest/ves/rt-bf-legendre/bf2.derivs.data.reference +++ b/regtest/ves/rt-bf-legendre/bf2.derivs.data.reference @@ -4,304 +4,304 @@ #! SET max 1.5 #! SET nbins 301 #! 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b/regtest/ves/rt-bf-legendre/bf2.values.data.reference @@ -4,304 +4,304 @@ #! 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0.308 0.230 0.076 -0.095 -0.220 -0.257 -0.200 -0.073 0.074 0.186 + 0.780 1.000 0.820 0.509 0.148 -0.168 -0.367 -0.412 -0.312 -0.120 0.092 0.251 0.310 0.256 0.118 -0.051 -0.191 -0.256 -0.228 -0.121 0.022 0.150 + 0.807 1.000 0.827 0.525 0.172 -0.145 -0.353 -0.414 -0.334 -0.155 0.055 0.226 0.306 0.278 0.160 -0.004 -0.155 -0.245 -0.247 -0.166 -0.033 0.105 + 0.833 1.000 0.833 0.542 0.197 -0.119 -0.336 -0.414 -0.353 -0.189 0.016 0.196 0.297 0.295 0.198 0.045 -0.113 -0.224 -0.256 -0.204 -0.088 0.051 + 0.860 1.000 0.840 0.558 0.222 -0.093 -0.318 -0.412 -0.370 -0.223 -0.024 0.162 0.281 0.305 0.233 0.094 -0.065 -0.193 -0.254 -0.233 -0.140 -0.008 + 0.887 1.000 0.847 0.575 0.247 -0.065 -0.297 -0.407 -0.385 -0.255 -0.066 0.123 0.260 0.308 0.262 0.142 -0.012 -0.153 -0.240 -0.251 -0.186 -0.069 + 0.913 1.000 0.853 0.592 0.273 -0.036 -0.274 -0.399 -0.397 -0.286 -0.109 0.081 0.232 0.304 0.285 0.187 0.042 -0.105 -0.214 -0.256 -0.222 -0.127 + 0.940 1.000 0.860 0.609 0.300 -0.005 -0.248 -0.387 -0.405 -0.315 -0.151 0.036 0.197 0.292 0.300 0.227 0.098 -0.050 -0.176 -0.247 -0.247 -0.179 + 0.967 1.000 0.867 0.627 0.327 0.027 -0.220 -0.372 -0.410 -0.341 -0.194 -0.012 0.157 0.271 0.307 0.261 0.152 0.010 -0.127 -0.222 -0.255 -0.220 + 0.993 1.000 0.873 0.644 0.355 0.060 -0.190 -0.354 -0.412 -0.364 -0.235 -0.062 0.110 0.241 0.303 0.287 0.201 0.072 -0.068 -0.183 -0.247 -0.247 + 1.020 1.000 0.880 0.662 0.384 0.095 -0.157 -0.332 -0.408 -0.383 -0.274 -0.113 0.059 0.203 0.289 0.302 0.244 0.133 -0.002 -0.130 -0.220 -0.255 + 1.047 1.000 0.887 0.679 0.413 0.131 -0.121 -0.306 -0.400 -0.397 -0.310 -0.164 0.003 0.157 0.264 0.306 0.278 0.191 0.067 -0.065 -0.176 -0.242 + 1.073 1.000 0.893 0.697 0.442 0.169 -0.083 -0.276 -0.387 -0.407 -0.342 -0.215 -0.055 0.102 0.227 0.296 0.299 0.240 0.136 0.008 -0.114 -0.206 + 1.100 1.000 0.900 0.715 0.473 0.208 -0.041 -0.241 -0.368 -0.410 -0.370 -0.263 -0.116 0.041 0.178 0.271 0.305 0.278 0.199 0.085 -0.039 -0.149 + 1.127 1.000 0.907 0.733 0.503 0.249 0.003 -0.202 -0.343 -0.406 -0.391 -0.307 -0.177 -0.026 0.118 0.231 0.294 0.301 0.252 0.160 0.045 -0.074 + 1.153 1.000 0.913 0.751 0.535 0.291 0.051 -0.157 -0.311 -0.394 -0.404 -0.346 -0.236 -0.097 0.049 0.175 0.264 0.303 0.289 0.227 0.129 0.015 + 1.180 1.000 0.920 0.770 0.567 0.335 0.102 -0.108 -0.271 -0.374 -0.408 -0.377 -0.292 -0.168 -0.029 0.106 0.214 0.283 0.304 0.276 0.207 0.109 + 1.207 1.000 0.927 0.788 0.599 0.381 0.156 -0.053 -0.224 -0.343 -0.402 -0.398 -0.340 -0.238 -0.110 0.023 0.145 0.239 0.293 0.302 0.268 0.197 + 1.233 1.000 0.933 0.807 0.633 0.428 0.213 0.008 -0.169 -0.302 -0.383 -0.407 -0.377 -0.302 -0.193 -0.068 0.058 0.169 0.251 0.296 0.300 0.265 + 1.260 1.000 0.940 0.825 0.666 0.477 0.274 0.075 -0.104 -0.249 -0.350 -0.401 -0.401 -0.355 -0.272 -0.163 -0.042 0.075 0.177 0.253 0.295 0.301 + 1.287 1.000 0.947 0.844 0.701 0.528 0.339 0.148 -0.030 -0.183 -0.300 -0.375 -0.406 -0.392 -0.339 -0.255 -0.150 -0.037 0.074 0.171 0.245 0.290 + 1.313 1.000 0.953 0.863 0.736 0.581 0.407 0.228 0.055 -0.102 -0.232 -0.328 -0.387 -0.406 -0.387 -0.335 -0.256 -0.159 -0.053 0.052 0.147 0.223 + 1.340 1.000 0.960 0.882 0.772 0.635 0.480 0.315 0.151 -0.005 -0.142 -0.255 -0.339 -0.389 -0.405 -0.390 -0.345 -0.276 -0.190 -0.093 0.005 0.098 + 1.367 1.000 0.967 0.902 0.808 0.691 0.556 0.409 0.258 0.110 -0.029 -0.152 -0.254 -0.332 -0.382 -0.404 -0.398 -0.368 -0.315 -0.245 -0.162 -0.073 + 1.393 1.000 0.973 0.921 0.845 0.749 0.636 0.511 0.378 0.243 0.111 -0.014 -0.126 -0.223 -0.301 -0.358 -0.392 -0.405 -0.395 -0.366 -0.319 -0.258 + 1.420 1.000 0.980 0.941 0.883 0.809 0.720 0.620 0.512 0.397 0.280 0.165 0.053 -0.051 -0.145 -0.227 -0.295 -0.347 -0.382 -0.401 -0.403 -0.389 + 1.447 1.000 0.987 0.960 0.921 0.871 0.809 0.738 0.659 0.573 0.483 0.389 0.294 0.199 0.106 0.018 -0.065 -0.142 -0.210 -0.269 -0.318 -0.356 + 1.473 1.000 0.993 0.980 0.960 0.934 0.902 0.865 0.822 0.774 0.721 0.665 0.605 0.543 0.479 0.413 0.346 0.278 0.211 0.145 0.081 0.019 + 1.500 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 diff --git a/regtest/ves/rt-bf-legendre/plumed.dat b/regtest/ves/rt-bf-legendre/plumed.dat index 02a12ea78b..39ff275e49 100644 --- a/regtest/ves/rt-bf-legendre/plumed.dat +++ b/regtest/ves/rt-bf-legendre/plumed.dat @@ -24,14 +24,14 @@ VES_OUTPUT_BASISFUNCTIONS ... TARGET_DISTRIBUTION3=bf_t3 TARGET_DISTRIBUTION4=bf_t4 TARGET_DISTRIBUTION5=bf_t5 - FORMAT_VALUES_DERIVS=%13.4f + FORMAT_VALUES_DERIVS=%13.3f FORMAT_TARGETDIST_AVERAGES=%13.6f ... VES_OUTPUT_BASISFUNCTIONS # VES_OUTPUT_BASISFUNCTIONS ... # BASIS_FUNCTIONS=bf # GRID_BINS=300 -# FORMAT_VALUES_DERIVS=%13.4f +# FORMAT_VALUES_DERIVS=%13.3f # FILE_VALUES=/dev/null # FILE_DERIVS=bf.derivs-numerical.data # FILE_TARGETDIST_AVERAGES=/dev/null @@ -43,7 +43,7 @@ VES_OUTPUT_BASISFUNCTIONS ... GRID_BINS=400 GRID_MIN=-5.0 GRID_MAX=+5.0 - FORMAT_VALUES_DERIVS=%13.4f + FORMAT_VALUES_DERIVS=%13.3f FORMAT_TARGETDIST_AVERAGES=%13.6f FILE_VALUES=bf.values-outside.data FILE_DERIVS=bf.derivs-outside.data @@ -73,7 +73,7 @@ VES_OUTPUT_BASISFUNCTIONS ... TARGET_DISTRIBUTION3=bf2_t3 TARGET_DISTRIBUTION4=bf2_t4 TARGET_DISTRIBUTION5=bf2_t5 - FORMAT_VALUES_DERIVS=%13.4f + FORMAT_VALUES_DERIVS=%13.3f FORMAT_TARGETDIST_AVERAGES=%13.6f ... VES_OUTPUT_BASISFUNCTIONS From 50db2855f8b23b50f0d435170abf7eefe44a4026 Mon Sep 17 00:00:00 2001 From: Carlo Camilloni Date: Thu, 30 Nov 2023 22:40:49 +0100 Subject: [PATCH 20/25] reset --- regtest/ves/rt-bf-combined/bf2.derivs.data.reference | 2 +- regtest/ves/rt-bf-combined/bf2.values.data.reference | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/regtest/ves/rt-bf-combined/bf2.derivs.data.reference b/regtest/ves/rt-bf-combined/bf2.derivs.data.reference index b6c59fb3a0..226e1237fa 100644 --- a/regtest/ves/rt-bf-combined/bf2.derivs.data.reference +++ b/regtest/ves/rt-bf-combined/bf2.derivs.data.reference @@ -304,4 +304,4 @@ 3.920 0.000 -0.049 0.197 -0.442 0.781 -1.214 1.735 -2.341 3.027 -3.788 4.616 -0.784 1.558 -2.314 3.043 -3.735 4.381 -4.975 5.506 -5.968 6.354 0.250 0.735 1.426 2.280 3.246 4.261 5.262 6.180 6.950 7.512 3.947 0.000 -0.033 0.131 -0.295 0.524 -0.816 1.172 -1.589 2.066 -2.602 3.195 -0.785 1.565 -2.338 3.098 -3.841 4.564 -5.263 5.934 -6.572 7.175 0.250 0.740 1.450 2.352 3.409 4.578 5.808 7.049 8.245 9.342 3.973 0.000 -0.016 0.066 -0.148 0.263 -0.410 0.591 -0.803 1.048 -1.325 1.633 -0.785 1.569 -2.352 3.131 -3.905 4.675 -5.439 6.195 -6.943 7.682 0.250 0.745 1.475 2.426 3.577 4.907 6.387 7.988 9.675 11.414 - 4.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 + 4.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.785 1.571 -2.356 3.142 -3.927 4.712 -5.498 6.283 -7.069 7.854 0.250 0.750 1.500 2.500 3.750 5.250 7.000 9.000 11.250 13.750 diff --git a/regtest/ves/rt-bf-combined/bf2.values.data.reference b/regtest/ves/rt-bf-combined/bf2.values.data.reference index 792a751a3d..c0dffdf4b2 100644 --- a/regtest/ves/rt-bf-combined/bf2.values.data.reference +++ b/regtest/ves/rt-bf-combined/bf2.values.data.reference @@ -229,7 +229,7 @@ 1.920 1.000 0.063 -0.992 -0.187 0.969 0.309 -0.930 -0.426 0.876 0.536 -0.809 0.998 0.125 -0.982 -0.249 0.951 0.368 -0.905 -0.482 0.844 0.588 0.480 -0.154 -0.444 -0.257 0.133 0.331 0.181 -0.127 -0.276 -0.138 1.947 1.000 0.042 -0.996 -0.125 0.986 0.208 -0.969 -0.289 0.944 0.368 -0.914 0.999 0.084 -0.992 -0.167 0.978 0.249 -0.957 -0.329 0.930 0.407 0.487 -0.145 -0.442 -0.268 0.119 0.329 0.196 -0.110 -0.275 -0.155 1.973 1.000 0.021 -0.999 -0.063 0.996 0.105 -0.992 -0.146 0.986 0.187 -0.978 1.000 0.042 -0.998 -0.084 0.995 0.125 -0.989 -0.167 0.982 0.208 0.493 -0.135 -0.440 -0.279 0.105 0.327 0.210 -0.092 -0.272 -0.172 - 2.000 1.000 -0.000 -1.000 0.000 1.000 -0.000 -1.000 0.000 1.000 -0.000 -1.000 1.000 -0.000 -1.000 0.000 1.000 -0.000 -1.000 0.000 1.000 -0.000 0.500 -0.125 -0.437 -0.289 0.090 0.323 0.223 -0.074 -0.268 -0.188 + 2.000 1.000 -0.000 -1.000 0.000 1.000 -0.000 -1.000 0.000 1.000 -0.000 -1.000 1.000 -0.000 -1.000 0.000 1.000 -0.000 -1.000 0.000 1.000 -0.000 0.500 -0.125 -0.438 -0.289 0.090 0.323 0.223 -0.074 -0.268 -0.188 2.027 1.000 -0.021 -0.999 0.063 0.996 -0.105 -0.992 0.146 0.986 -0.187 -0.978 1.000 -0.042 -0.998 0.084 0.995 -0.125 -0.989 0.167 0.982 -0.208 0.507 -0.115 -0.435 -0.299 0.075 0.319 0.236 -0.055 -0.262 -0.203 2.053 1.000 -0.042 -0.996 0.125 0.986 -0.208 -0.969 0.289 0.944 -0.368 -0.914 0.999 -0.084 -0.992 0.167 0.978 -0.249 -0.957 0.329 0.930 -0.407 0.513 -0.105 -0.432 -0.309 0.060 0.314 0.248 -0.036 -0.255 -0.217 2.080 1.000 -0.063 -0.992 0.187 0.969 -0.309 -0.930 0.426 0.876 -0.536 -0.809 0.998 -0.125 -0.982 0.249 0.951 -0.368 -0.905 0.482 0.844 -0.588 0.520 -0.094 -0.428 -0.319 0.044 0.308 0.260 -0.016 -0.247 -0.229 From 4013048b4cb93d20533938ac4b1b427a6a965c57 Mon Sep 17 00:00:00 2001 From: Carlo Camilloni Date: Thu, 30 Nov 2023 22:53:40 +0100 Subject: [PATCH 21/25] reset --- .../bf.derivs-outside.data.reference | 6 ++-- .../rt-bf-legendre/bf.derivs.data.reference | 2 +- .../bf.values-outside.data.reference | 34 +++++++++---------- .../rt-bf-legendre/bf.values.data.reference | 2 +- .../rt-bf-legendre/bf2.values.data.reference | 2 +- 5 files changed, 23 insertions(+), 23 deletions(-) diff --git a/regtest/ves/rt-bf-legendre/bf.derivs-outside.data.reference b/regtest/ves/rt-bf-legendre/bf.derivs-outside.data.reference index dbd7704fed..15a9aa5708 100644 --- a/regtest/ves/rt-bf-legendre/bf.derivs-outside.data.reference +++ b/regtest/ves/rt-bf-legendre/bf.derivs-outside.data.reference @@ -164,7 +164,7 @@ -1.075 0.000 0.250 -0.202 -0.240 0.419 0.046 -0.530 0.255 0.459 -0.549 -0.199 0.716 -0.186 -0.672 0.575 0.400 -0.835 0.038 0.863 -0.517 -0.623 -1.050 0.000 0.250 -0.197 -0.246 0.413 0.063 -0.532 0.229 0.480 -0.525 -0.242 0.711 -0.126 -0.701 0.518 0.469 -0.807 -0.062 0.888 -0.414 -0.712 -1.025 0.000 0.250 -0.192 -0.252 0.407 0.080 -0.533 0.203 0.498 -0.499 -0.284 0.702 -0.067 -0.725 0.457 0.534 -0.771 -0.160 0.900 -0.305 -0.787 - -1.000 0.000 0.250 -0.187 -0.258 0.400 0.097 -0.534 0.176 0.516 -0.472 -0.324 0.689 -0.007 -0.743 0.393 0.593 -0.726 -0.256 0.900 -0.193 -0.848 + -1.000 0.000 0.250 -0.188 -0.258 0.400 0.097 -0.534 0.176 0.516 -0.472 -0.324 0.689 -0.007 -0.743 0.393 0.593 -0.726 -0.256 0.900 -0.193 -0.848 -0.975 0.000 0.250 -0.183 -0.264 0.394 0.114 -0.533 0.149 0.532 -0.443 -0.363 0.673 0.053 -0.756 0.326 0.645 -0.673 -0.347 0.887 -0.078 -0.895 -0.950 0.000 0.250 -0.178 -0.269 0.387 0.130 -0.532 0.122 0.546 -0.413 -0.399 0.653 0.111 -0.763 0.256 0.691 -0.613 -0.434 0.861 0.038 -0.925 -0.925 0.000 0.250 -0.173 -0.275 0.379 0.146 -0.530 0.095 0.558 -0.381 -0.434 0.630 0.169 -0.764 0.185 0.730 -0.546 -0.515 0.824 0.152 -0.939 @@ -324,7 +324,7 @@ 2.925 0.000 0.250 0.548 0.628 0.340 -0.226 -0.771 -0.958 -0.620 0.114 0.865 1.203 0.895 0.061 -0.872 -1.386 -1.164 -0.284 0.806 1.510 1.419 2.950 0.000 0.250 0.553 0.645 0.372 -0.189 -0.752 -0.982 -0.693 0.020 0.800 1.218 1.005 0.225 -0.738 -1.368 -1.298 -0.521 0.584 1.435 1.557 2.975 0.000 0.250 0.558 0.662 0.405 -0.149 -0.731 -1.003 -0.764 -0.079 0.725 1.220 1.105 0.391 -0.586 -1.322 -1.407 -0.754 0.336 1.308 1.644 - 3.000 0.000 0.250 0.563 0.680 0.439 -0.108 -0.706 -1.021 -0.834 -0.181 0.640 1.207 1.195 0.559 -0.416 -1.245 -1.486 -0.976 0.067 1.133 1.674 + 3.000 0.000 0.250 0.562 0.680 0.439 -0.108 -0.706 -1.021 -0.834 -0.181 0.640 1.207 1.195 0.559 -0.416 -1.245 -1.486 -0.976 0.067 1.133 1.674 3.025 0.000 0.250 0.567 0.697 0.474 -0.065 -0.677 -1.033 -0.901 -0.286 0.545 1.180 1.271 0.725 -0.231 -1.138 -1.533 -1.181 -0.216 0.911 1.641 3.050 0.000 0.250 0.572 0.715 0.510 -0.019 -0.644 -1.042 -0.966 -0.393 0.440 1.137 1.333 0.886 -0.033 -1.001 -1.543 -1.362 -0.505 0.647 1.543 3.075 0.000 0.250 0.577 0.733 0.546 0.028 -0.607 -1.045 -1.027 -0.502 0.326 1.079 1.378 1.039 0.174 -0.835 -1.513 -1.512 -0.790 0.347 1.379 @@ -364,7 +364,7 @@ 3.925 0.000 0.250 0.736 1.430 2.294 3.276 4.320 5.362 6.337 7.183 7.837 8.249 8.374 8.183 7.659 6.799 5.619 4.148 2.430 0.523 -1.505 3.950 0.000 0.250 0.741 1.453 2.361 3.430 4.618 5.879 7.162 8.416 9.587 10.624 11.477 12.102 12.461 12.523 12.266 11.676 10.751 9.499 7.937 3.975 0.000 0.250 0.745 1.477 2.430 3.588 4.928 6.425 8.049 9.769 11.552 13.362 15.161 16.913 18.580 20.125 21.514 22.712 23.689 24.415 24.866 - 4.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 + 4.000 0.000 0.250 0.750 1.500 2.500 3.750 5.250 7.000 9.000 11.250 13.750 16.500 19.500 22.750 26.250 30.000 34.000 38.250 42.750 47.500 52.500 4.025 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 4.050 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 4.075 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 diff --git a/regtest/ves/rt-bf-legendre/bf.derivs.data.reference b/regtest/ves/rt-bf-legendre/bf.derivs.data.reference index 2c2ab5f6de..d327631294 100644 --- a/regtest/ves/rt-bf-legendre/bf.derivs.data.reference +++ b/regtest/ves/rt-bf-legendre/bf.derivs.data.reference @@ -304,4 +304,4 @@ 3.920 0.000 0.250 0.735 1.426 2.280 3.246 4.261 5.262 6.180 6.950 7.512 7.814 7.818 7.496 6.838 5.849 4.553 2.988 1.208 -0.720 -2.721 3.947 0.000 0.250 0.740 1.450 2.352 3.409 4.578 5.808 7.049 8.245 9.342 10.287 11.031 11.530 11.749 11.659 11.242 10.489 9.404 8.001 6.306 3.973 0.000 0.250 0.745 1.475 2.426 3.577 4.907 6.387 7.988 9.675 11.414 13.167 14.896 16.562 18.126 19.553 20.804 21.848 22.654 23.194 23.445 - 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2.000 1.000 0.500 -0.125 -0.437 -0.289 0.090 0.323 0.223 -0.074 -0.268 -0.188 0.064 0.234 0.166 -0.057 -0.210 -0.150 0.052 0.192 0.138 -0.048 + 2.000 1.000 0.500 -0.125 -0.438 -0.289 0.090 0.323 0.223 -0.074 -0.268 -0.188 0.064 0.234 0.166 -0.057 -0.210 -0.150 0.052 0.192 0.138 -0.048 2.025 1.000 0.506 -0.116 -0.435 -0.299 0.076 0.319 0.235 -0.056 -0.263 -0.202 0.043 0.227 0.181 -0.034 -0.203 -0.167 0.027 0.184 0.156 -0.021 2.050 1.000 0.513 -0.106 -0.432 -0.308 0.062 0.315 0.247 -0.038 -0.256 -0.215 0.022 0.219 0.195 -0.011 -0.193 -0.182 0.001 0.172 0.171 0.007 2.075 1.000 0.519 -0.096 -0.429 -0.317 0.047 0.309 0.258 -0.020 -0.249 -0.227 0.001 0.209 0.208 0.013 -0.180 -0.194 -0.025 0.157 0.183 0.036 @@ -294,7 +294,7 @@ 2.175 1.000 0.544 -0.057 -0.414 -0.351 -0.013 0.280 0.294 0.054 -0.205 -0.261 -0.084 0.151 0.236 0.107 -0.108 -0.214 -0.124 0.070 0.192 0.137 2.200 1.000 0.550 -0.046 -0.409 -0.359 -0.028 0.271 0.301 0.073 -0.191 -0.266 -0.105 0.133 0.237 0.129 -0.085 -0.211 -0.145 0.044 0.185 0.156 2.225 1.000 0.556 -0.036 -0.404 -0.366 -0.044 0.261 0.307 0.092 -0.176 -0.269 -0.125 0.113 0.237 0.149 -0.061 -0.205 -0.164 0.016 0.173 0.172 - 2.250 1.000 0.563 -0.025 -0.399 -0.374 -0.059 0.250 0.312 0.110 -0.160 -0.271 -0.145 0.092 0.233 0.168 -0.035 -0.196 -0.180 -0.012 0.157 0.184 + 2.250 1.000 0.562 -0.025 -0.399 -0.374 -0.059 0.250 0.312 0.110 -0.160 -0.271 -0.145 0.092 0.233 0.168 -0.035 -0.196 -0.180 -0.012 0.157 0.184 2.275 1.000 0.569 -0.015 -0.393 -0.380 -0.075 0.239 0.316 0.128 -0.143 -0.270 -0.163 0.070 0.227 0.184 -0.009 -0.183 -0.193 -0.041 0.138 0.192 2.300 1.000 0.575 -0.004 -0.387 -0.387 -0.090 0.227 0.320 0.146 -0.125 -0.269 -0.181 0.047 0.219 0.199 0.017 -0.168 -0.203 -0.069 0.115 0.195 2.325 1.000 0.581 0.007 -0.381 -0.393 -0.106 0.214 0.322 0.164 -0.107 -0.265 -0.197 0.023 0.208 0.212 0.044 -0.149 -0.209 -0.096 0.090 0.193 @@ -334,11 +334,11 @@ 3.175 1.000 0.794 0.445 0.060 -0.251 -0.406 -0.382 -0.215 0.014 0.213 0.308 0.273 0.133 -0.049 -0.198 -0.259 -0.212 -0.083 0.072 0.190 0.226 3.200 1.000 0.800 0.460 0.080 -0.233 -0.400 -0.392 -0.240 -0.017 0.188 0.301 0.288 0.166 -0.010 -0.170 -0.254 -0.234 -0.124 0.027 0.160 0.224 3.225 1.000 0.806 0.475 0.101 -0.214 -0.391 -0.400 -0.264 -0.048 0.161 0.289 0.300 0.198 0.030 -0.137 -0.242 -0.249 -0.162 -0.019 0.124 0.212 - 3.250 1.000 0.813 0.490 0.122 -0.194 -0.381 -0.406 -0.286 -0.081 0.131 0.274 0.307 0.226 0.070 -0.100 -0.223 -0.257 -0.195 -0.066 0.080 0.190 + 3.250 1.000 0.812 0.490 0.122 -0.194 -0.381 -0.406 -0.286 -0.081 0.131 0.274 0.307 0.226 0.070 -0.100 -0.223 -0.257 -0.195 -0.066 0.080 0.190 3.275 1.000 0.819 0.506 0.144 -0.173 -0.370 -0.411 -0.308 -0.113 0.099 0.256 0.310 0.252 0.111 -0.059 -0.197 -0.257 -0.223 -0.112 0.032 0.158 3.300 1.000 0.825 0.521 0.166 -0.151 -0.357 -0.414 -0.329 -0.146 0.065 0.233 0.308 0.273 0.150 -0.016 -0.165 -0.249 -0.243 -0.155 -0.019 0.117 3.325 1.000 0.831 0.536 0.189 -0.127 -0.342 -0.415 -0.347 -0.178 0.029 0.206 0.300 0.290 0.186 0.029 -0.127 -0.232 -0.255 -0.193 -0.071 0.068 - 3.350 1.000 0.838 0.552 0.212 -0.103 -0.325 -0.413 -0.364 -0.210 -0.009 0.175 0.288 0.302 0.220 0.076 -0.083 -0.206 -0.256 -0.223 -0.121 0.014 + 3.350 1.000 0.837 0.552 0.212 -0.103 -0.325 -0.413 -0.364 -0.210 -0.009 0.175 0.288 0.302 0.220 0.076 -0.083 -0.206 -0.256 -0.223 -0.121 0.014 3.375 1.000 0.844 0.568 0.236 -0.077 -0.306 -0.409 -0.379 -0.241 -0.048 0.141 0.270 0.308 0.250 0.121 -0.036 -0.172 -0.248 -0.244 -0.167 -0.042 3.400 1.000 0.850 0.584 0.260 -0.051 -0.286 -0.403 -0.391 -0.271 -0.087 0.103 0.246 0.307 0.274 0.165 0.015 -0.130 -0.229 -0.255 -0.206 -0.098 3.425 1.000 0.856 0.600 0.285 -0.023 -0.263 -0.394 -0.401 -0.299 -0.127 0.062 0.217 0.300 0.293 0.205 0.067 -0.082 -0.199 -0.254 -0.235 -0.151 @@ -348,7 +348,7 @@ 3.525 1.000 0.881 0.665 0.389 0.101 -0.150 -0.328 -0.407 -0.386 -0.281 -0.123 0.049 0.195 0.285 0.304 0.251 0.144 0.010 -0.119 -0.213 -0.254 3.550 1.000 0.888 0.681 0.416 0.136 -0.117 -0.303 -0.399 -0.399 -0.314 -0.171 -0.004 0.150 0.260 0.305 0.281 0.197 0.075 -0.056 -0.169 -0.239 3.575 1.000 0.894 0.698 0.444 0.171 -0.080 -0.274 -0.386 -0.407 -0.344 -0.218 -0.059 0.098 0.224 0.294 0.300 0.243 0.140 0.013 -0.110 -0.203 - 3.600 1.000 0.900 0.715 0.473 0.208 -0.041 -0.241 -0.368 -0.410 -0.370 -0.263 -0.116 0.041 0.178 0.271 0.305 0.278 0.199 0.085 -0.039 -0.149 + 3.600 1.000 0.900 0.715 0.472 0.208 -0.041 -0.241 -0.368 -0.410 -0.370 -0.263 -0.116 0.041 0.178 0.271 0.305 0.278 0.199 0.085 -0.039 -0.149 3.625 1.000 0.906 0.732 0.501 0.246 0.000 -0.204 -0.344 -0.406 -0.389 -0.305 -0.173 -0.022 0.122 0.234 0.295 0.300 0.249 0.156 0.039 -0.079 3.650 1.000 0.913 0.749 0.531 0.286 0.045 -0.163 -0.315 -0.396 -0.403 -0.342 -0.229 -0.088 0.058 0.183 0.269 0.304 0.285 0.219 0.119 0.004 3.675 1.000 0.919 0.766 0.561 0.327 0.092 -0.117 -0.279 -0.378 -0.408 -0.372 -0.282 -0.155 -0.014 0.120 0.225 0.289 0.303 0.269 0.194 0.091 @@ -358,7 +358,7 @@ 3.775 1.000 0.944 0.836 0.686 0.506 0.310 0.116 -0.063 -0.213 -0.324 -0.389 -0.406 -0.378 -0.311 -0.216 -0.103 0.014 0.123 0.212 0.273 0.301 3.800 1.000 0.950 0.854 0.718 0.554 0.373 0.187 0.011 -0.144 -0.268 -0.355 -0.400 -0.402 -0.366 -0.297 -0.204 -0.097 0.013 0.116 0.202 0.264 3.825 1.000 0.956 0.872 0.752 0.604 0.439 0.265 0.095 -0.061 -0.195 -0.300 -0.370 -0.403 -0.399 -0.363 -0.298 -0.211 -0.112 -0.009 0.089 0.175 - 3.850 1.000 0.963 0.890 0.785 0.656 0.508 0.349 0.189 0.036 -0.103 -0.220 -0.311 -0.373 -0.402 -0.401 -0.370 -0.315 -0.239 -0.151 -0.056 0.038 + 3.850 1.000 0.962 0.890 0.785 0.656 0.508 0.349 0.189 0.036 -0.103 -0.220 -0.311 -0.373 -0.402 -0.401 -0.370 -0.315 -0.239 -0.151 -0.056 0.038 3.875 1.000 0.969 0.908 0.820 0.709 0.580 0.440 0.294 0.149 0.012 -0.113 -0.219 -0.304 -0.363 -0.397 -0.404 -0.387 -0.347 -0.288 -0.215 -0.132 3.900 1.000 0.975 0.926 0.855 0.764 0.657 0.537 0.410 0.280 0.150 0.027 -0.087 -0.187 -0.270 -0.334 -0.378 -0.401 -0.403 -0.385 -0.350 -0.299 3.925 1.000 0.981 0.944 0.890 0.820 0.737 0.642 0.538 0.428 0.316 0.203 0.093 -0.010 -0.106 -0.191 -0.263 -0.321 -0.364 -0.392 -0.404 -0.400 diff --git a/regtest/ves/rt-bf-legendre/bf.values.data.reference b/regtest/ves/rt-bf-legendre/bf.values.data.reference index 769a0d220d..68a1d10574 100644 --- a/regtest/ves/rt-bf-legendre/bf.values.data.reference +++ b/regtest/ves/rt-bf-legendre/bf.values.data.reference @@ -229,7 +229,7 @@ 1.920 1.000 0.480 -0.154 -0.444 -0.257 0.133 0.331 0.181 -0.127 -0.276 -0.138 0.125 0.241 0.107 -0.124 -0.215 -0.084 0.125 0.196 0.065 -0.125 1.947 1.000 0.487 -0.145 -0.442 -0.268 0.119 0.329 0.196 -0.110 -0.275 -0.155 0.105 0.241 0.128 -0.103 -0.217 -0.107 0.102 0.198 0.091 -0.102 1.973 1.000 0.493 -0.135 -0.440 -0.279 0.105 0.327 0.210 -0.092 -0.272 -0.172 0.085 0.238 0.148 -0.081 -0.215 -0.130 0.078 0.197 0.116 -0.076 - 2.000 1.000 0.500 -0.125 -0.437 -0.289 0.090 0.323 0.223 -0.074 -0.268 -0.188 0.064 0.234 0.166 -0.057 -0.210 -0.150 0.052 0.192 0.138 -0.048 + 2.000 1.000 0.500 -0.125 -0.438 -0.289 0.090 0.323 0.223 -0.074 -0.268 -0.188 0.064 0.234 0.166 -0.057 -0.210 -0.150 0.052 0.192 0.138 -0.048 2.027 1.000 0.507 -0.115 -0.435 -0.299 0.075 0.319 0.236 -0.055 -0.262 -0.203 0.042 0.227 0.182 -0.033 -0.202 -0.168 0.025 0.183 0.157 -0.019 2.053 1.000 0.513 -0.105 -0.432 -0.309 0.060 0.314 0.248 -0.036 -0.255 -0.217 0.020 0.218 0.197 -0.007 -0.191 -0.183 -0.003 0.170 0.173 0.011 2.080 1.000 0.520 -0.094 -0.428 -0.319 0.044 0.308 0.260 -0.016 -0.247 -0.229 -0.003 0.207 0.210 0.018 -0.177 -0.196 -0.031 0.154 0.185 0.041 diff --git a/regtest/ves/rt-bf-legendre/bf2.values.data.reference b/regtest/ves/rt-bf-legendre/bf2.values.data.reference index f11614b654..6d81811131 100644 --- a/regtest/ves/rt-bf-legendre/bf2.values.data.reference +++ b/regtest/ves/rt-bf-legendre/bf2.values.data.reference @@ -229,7 +229,7 @@ -0.580 1.000 0.480 -0.154 -0.444 -0.257 0.133 0.331 0.181 -0.127 -0.276 -0.138 0.125 0.241 0.107 -0.124 -0.215 -0.084 0.125 0.196 0.065 -0.125 -0.553 1.000 0.487 -0.145 -0.442 -0.268 0.119 0.329 0.196 -0.110 -0.275 -0.155 0.105 0.241 0.128 -0.103 -0.217 -0.107 0.102 0.198 0.091 -0.102 -0.527 1.000 0.493 -0.135 -0.440 -0.279 0.105 0.327 0.210 -0.092 -0.272 -0.172 0.085 0.238 0.148 -0.081 -0.215 -0.130 0.078 0.197 0.116 -0.076 - -0.500 1.000 0.500 -0.125 -0.437 -0.289 0.090 0.323 0.223 -0.074 -0.268 -0.188 0.064 0.234 0.166 -0.057 -0.210 -0.150 0.052 0.192 0.138 -0.048 + -0.500 1.000 0.500 -0.125 -0.438 -0.289 0.090 0.323 0.223 -0.074 -0.268 -0.188 0.064 0.234 0.166 -0.057 -0.210 -0.150 0.052 0.192 0.138 -0.048 -0.473 1.000 0.507 -0.115 -0.435 -0.299 0.075 0.319 0.236 -0.055 -0.262 -0.203 0.042 0.227 0.182 -0.033 -0.202 -0.168 0.025 0.183 0.157 -0.019 -0.447 1.000 0.513 -0.105 -0.432 -0.309 0.060 0.314 0.248 -0.036 -0.255 -0.217 0.020 0.218 0.197 -0.007 -0.191 -0.183 -0.003 0.170 0.173 0.011 -0.420 1.000 0.520 -0.094 -0.428 -0.319 0.044 0.308 0.260 -0.016 -0.247 -0.229 -0.003 0.207 0.210 0.018 -0.177 -0.196 -0.031 0.154 0.185 0.041 From ea418fe3b4ae9dab05297449ebcc9483393225c6 Mon Sep 17 00:00:00 2001 From: Carlo Camilloni Date: Fri, 1 Dec 2023 02:09:58 +0100 Subject: [PATCH 22/25] there is an issue with many xyz file in our regtests because they do not define a box but the parser was going on without errors. now this is fixed but I think we could do it better --- .../colvar_aq6.reference | 2 +- .../rt-averaged-q6-spAspB/forces.reference | 996 +++++++++--------- .../rt-averaged-q6-spAspB/traj_md-10.xyz | 2 +- src/cltools/Driver.cpp | 17 +- 4 files changed, 512 insertions(+), 505 deletions(-) diff --git a/regtest/crystallization/rt-averaged-q6-spAspB/colvar_aq6.reference b/regtest/crystallization/rt-averaged-q6-spAspB/colvar_aq6.reference index 0934378873..578cde12ab 100644 --- a/regtest/crystallization/rt-averaged-q6-spAspB/colvar_aq6.reference +++ b/regtest/crystallization/rt-averaged-q6-spAspB/colvar_aq6.reference @@ -1,2 +1,2 @@ #! FIELDS time aq6.mean q6.mean res.bias res.force2 - 0.000000 0.457944 0.511064 2.938250 117.529990 + 0.000000 0.446223 0.479323 3.066685 122.667398 diff --git a/regtest/crystallization/rt-averaged-q6-spAspB/forces.reference b/regtest/crystallization/rt-averaged-q6-spAspB/forces.reference index a40354f025..55f7d85b45 100644 --- a/regtest/crystallization/rt-averaged-q6-spAspB/forces.reference +++ b/regtest/crystallization/rt-averaged-q6-spAspB/forces.reference @@ -1,502 +1,502 @@ 500 - -0.5438 -1.2506 -0.7001 -X 0.0007 -0.0011 0.0010 -X -0.0020 -0.0023 -0.0008 -X -0.0001 0.0014 0.0035 -X 0.0005 -0.0085 -0.0044 -X 0.0038 0.0038 -0.0003 -X 0.0051 0.0052 -0.0013 -X -0.0008 0.0022 0.0038 -X -0.0027 -0.0022 -0.0007 -X -0.0060 -0.0034 -0.0008 -X -0.0030 0.0087 0.0078 -X -0.0011 0.0013 -0.0058 -X 0.0008 -0.0146 -0.0008 -X 0.0017 -0.0024 -0.0001 -X 0.0127 -0.0052 -0.0012 -X -0.0101 0.0042 0.0024 -X 0.0021 0.0050 -0.0112 -X 0.0011 -0.0010 -0.0083 -X -0.0044 -0.0015 -0.0133 -X -0.0009 -0.0007 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diff --git a/regtest/crystallization/rt-averaged-q6-spAspB/traj_md-10.xyz b/regtest/crystallization/rt-averaged-q6-spAspB/traj_md-10.xyz index 949fea854d..d7ff5b367b 100644 --- a/regtest/crystallization/rt-averaged-q6-spAspB/traj_md-10.xyz +++ b/regtest/crystallization/rt-averaged-q6-spAspB/traj_md-10.xyz @@ -1,5 +1,5 @@ 500 -Atoms. Timestep: 0 +24.85 24.85 24.85 Xe 0.024598 24.63 0.520655 Xe 0.171429 2.8939 2.52261 Xe 2.5328 0.386652 2.48407 diff --git a/src/cltools/Driver.cpp b/src/cltools/Driver.cpp index d4bda9aa10..1111db0fe6 100644 --- a/src/cltools/Driver.cpp +++ b/src/cltools/Driver.cpp @@ -894,12 +894,19 @@ int Driver::main(FILE* in,FILE*out,Communicator& pc) { std::vector words; words=Tools::getWords(line); if(words.size()==3) { - std::sscanf(line.c_str(),"%100lf %100lf %100lf",&celld[0],&celld[4],&celld[8]); + Tools::convert(words[0],celld[0]); + Tools::convert(words[1],celld[4]); + Tools::convert(words[2],celld[8]); } else if(words.size()==9) { - std::sscanf(line.c_str(),"%100lf %100lf %100lf %100lf %100lf %100lf %100lf %100lf %100lf", - &celld[0], &celld[1], &celld[2], - &celld[3], &celld[4], &celld[5], - &celld[6], &celld[7], &celld[8]); + Tools::convert(words[0],celld[0]); + Tools::convert(words[1],celld[1]); + Tools::convert(words[2],celld[2]); + Tools::convert(words[3],celld[3]); + Tools::convert(words[4],celld[4]); + Tools::convert(words[5],celld[5]); + Tools::convert(words[6],celld[6]); + Tools::convert(words[7],celld[7]); + Tools::convert(words[8],celld[8]); } else error("needed box in second line of xyz file"); } else { // from command line celld=pbc_cli_box; From f45805776b6cd7a63f264ee234539769f19203a1 Mon Sep 17 00:00:00 2001 From: Carlo Camilloni Date: Fri, 1 Dec 2023 09:38:37 +0100 Subject: [PATCH 23/25] work around for missing boxes in xyz file of multiple regtests --- regtest/basic/rt-atomic-units/config | 2 +- regtest/basic/rt-combine-periodic/config | 2 +- regtest/basic/rt65/TARGET.reference | 14 +++++++------- regtest/basic/rt65/TARGET2.reference | 14 +++++++------- regtest/basic/rt65/allatoms.gro.reference | 20 ++++++++++---------- regtest/basic/rt65/config | 2 +- regtest/basic/rt65/nucleic.xyz.reference | 20 ++++++++++---------- 7 files changed, 37 insertions(+), 37 deletions(-) diff --git a/regtest/basic/rt-atomic-units/config b/regtest/basic/rt-atomic-units/config index 1c4f1da411..7fa731e8af 100644 --- a/regtest/basic/rt-atomic-units/config +++ b/regtest/basic/rt-atomic-units/config @@ -1,3 +1,3 @@ type=driver # this is to test a different name -arg="--plumed plumed.dat --trajectory-stride 1 --timestep 0.0005 --ixyz coord.xyz --length-units A" +arg="--plumed plumed.dat --trajectory-stride 1 --timestep 0.0005 --ixyz coord.xyz --length-units A --box 5,5,5" diff --git a/regtest/basic/rt-combine-periodic/config b/regtest/basic/rt-combine-periodic/config index 140a00618b..320929dd04 100644 --- a/regtest/basic/rt-combine-periodic/config +++ b/regtest/basic/rt-combine-periodic/config @@ -1,3 +1,3 @@ type=driver # this is to test a different name -arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz tmp.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz tmp.xyz --dump-forces forces --dump-forces-fmt=%8.4f --box 13.86,6.4,8.8" diff --git a/regtest/basic/rt65/TARGET.reference b/regtest/basic/rt65/TARGET.reference index e2af7c2790..e454afe14c 100644 --- a/regtest/basic/rt65/TARGET.reference +++ b/regtest/basic/rt65/TARGET.reference @@ -3,12 +3,12 @@ #! SET kerneltype stretched-gaussian #! SET min_e1 -pi #! SET max_e1 pi - 0.002 -1.903205551688819 0.15 9.109750009330055e-06 -1 - 0.004 -2.96314509497333 0.15 1.185709146848059e-05 -1 - 0.006 -2.563611512401551 0.15 3.459682279642844e-06 -1 + 0.002 -1.903205551688016 0.15 9.109750009330055e-06 -1 + 0.004 -2.963145094972705 0.15 1.185709146848059e-05 -1 + 0.006 -2.563611512401372 0.15 3.459682279642844e-06 -1 0.008 -3.120966152841994 0.15 2.62706308880597e-05 -1 - 0.01 -2.640309461910613 0.15 3.857669512635693e-06 -1 + 0.01 -2.640309461909631 0.15 3.857669512635693e-06 -1 0.012 -2.981598623047649 0.15 1.185709027876027e-05 -1 - 0.014 -1.30629526983071 0.15 2.684491614193173e-05 -1 - 0.016 -2.503951571795555 0.15 3.399120209298024e-06 -1 - 0.018 -3.014247277468189 0.15 1.387646340719892e-05 -1 + 0.014 -1.306295269831781 0.15 2.684491614193173e-05 -1 + 0.016 -2.503951571795466 0.15 3.399120209298024e-06 -1 + 0.018 -3.014247277468279 0.15 1.387646340719892e-05 -1 diff --git a/regtest/basic/rt65/TARGET2.reference b/regtest/basic/rt65/TARGET2.reference index e2af7c2790..e454afe14c 100644 --- a/regtest/basic/rt65/TARGET2.reference +++ b/regtest/basic/rt65/TARGET2.reference @@ -3,12 +3,12 @@ #! SET kerneltype stretched-gaussian #! SET min_e1 -pi #! SET max_e1 pi - 0.002 -1.903205551688819 0.15 9.109750009330055e-06 -1 - 0.004 -2.96314509497333 0.15 1.185709146848059e-05 -1 - 0.006 -2.563611512401551 0.15 3.459682279642844e-06 -1 + 0.002 -1.903205551688016 0.15 9.109750009330055e-06 -1 + 0.004 -2.963145094972705 0.15 1.185709146848059e-05 -1 + 0.006 -2.563611512401372 0.15 3.459682279642844e-06 -1 0.008 -3.120966152841994 0.15 2.62706308880597e-05 -1 - 0.01 -2.640309461910613 0.15 3.857669512635693e-06 -1 + 0.01 -2.640309461909631 0.15 3.857669512635693e-06 -1 0.012 -2.981598623047649 0.15 1.185709027876027e-05 -1 - 0.014 -1.30629526983071 0.15 2.684491614193173e-05 -1 - 0.016 -2.503951571795555 0.15 3.399120209298024e-06 -1 - 0.018 -3.014247277468189 0.15 1.387646340719892e-05 -1 + 0.014 -1.306295269831781 0.15 2.684491614193173e-05 -1 + 0.016 -2.503951571795466 0.15 3.399120209298024e-06 -1 + 0.018 -3.014247277468279 0.15 1.387646340719892e-05 -1 diff --git a/regtest/basic/rt65/allatoms.gro.reference b/regtest/basic/rt65/allatoms.gro.reference index ec28591485..339dbf33e7 100644 --- a/regtest/basic/rt65/allatoms.gro.reference +++ b/regtest/basic/rt65/allatoms.gro.reference @@ -65,7 +65,7 @@ Made with PLUMED t=0.000000 2 XA 2HO' 63 14.800 2.755 4.254 2 XA O3' 64 14.698 2.514 4.522 2 XA H3T 65 14.609 2.546 4.507 - 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 15.7800000 3.1000000 4.8000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Made with PLUMED t=0.002000 65 1 XA H5T 1 14.798 1.833 4.382 @@ -133,7 +133,7 @@ Made with PLUMED t=0.002000 2 XA 2HO' 63 14.833 2.714 4.314 2 XA O3' 64 14.786 2.539 4.511 2 XA H3T 65 14.696 2.525 4.539 - 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 15.7800000 3.1000000 4.8000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Made with PLUMED t=0.004000 65 1 XA H5T 1 15.097 1.668 4.110 @@ -201,7 +201,7 @@ Made with PLUMED t=0.004000 2 XA 2HO' 63 14.797 2.760 4.344 2 XA O3' 64 14.746 2.547 4.618 2 XA H3T 65 14.761 2.641 4.606 - 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 15.7800000 3.1000000 4.8000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Made with PLUMED t=0.006000 65 1 XA H5T 1 14.897 1.722 4.256 @@ -269,7 +269,7 @@ Made with PLUMED t=0.006000 2 XA 2HO' 63 14.853 2.709 4.213 2 XA O3' 64 14.778 2.565 4.524 2 XA H3T 65 14.775 2.652 4.484 - 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 15.7800000 3.1000000 4.8000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Made with PLUMED t=0.008000 65 1 XA H5T 1 15.207 1.572 4.334 @@ -337,7 +337,7 @@ Made with PLUMED t=0.008000 2 XA 2HO' 63 14.579 2.200 4.099 2 XA O3' 64 14.699 2.130 4.228 2 XA H3T 65 14.760 2.086 4.289 - 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 15.7800000 3.1000000 4.8000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Made with PLUMED t=0.010000 65 1 XA H5T 1 14.837 1.732 4.113 @@ -405,7 +405,7 @@ Made with PLUMED t=0.010000 2 XA 2HO' 63 14.635 2.551 4.307 2 XA O3' 64 14.944 2.643 4.387 2 XA H3T 65 14.876 2.668 4.325 - 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 15.7800000 3.1000000 4.8000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Made with PLUMED t=0.012000 65 1 XA H5T 1 15.025 1.552 4.239 @@ -473,7 +473,7 @@ Made with PLUMED t=0.012000 2 XA 2HO' 63 14.759 2.751 4.440 2 XA O3' 64 14.742 2.566 4.610 2 XA H3T 65 14.716 2.656 4.589 - 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 15.7800000 3.1000000 4.8000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Made with PLUMED t=0.014000 65 1 XA H5T 1 15.179 1.741 3.901 @@ -541,7 +541,7 @@ Made with PLUMED t=0.014000 2 XA 2HO' 63 14.753 2.572 4.593 2 XA O3' 64 14.964 2.644 4.377 2 XA H3T 65 14.944 2.658 4.470 - 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 15.7800000 3.1000000 4.8000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Made with PLUMED t=0.016000 65 1 XA H5T 1 14.654 2.132 4.221 @@ -609,7 +609,7 @@ Made with PLUMED t=0.016000 2 XA 2HO' 63 14.519 2.460 4.550 2 XA O3' 64 14.635 2.259 4.558 2 XA H3T 65 14.678 2.178 4.584 - 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 15.7800000 3.1000000 4.8000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Made with PLUMED t=0.018000 65 1 XA H5T 1 15.140 1.692 4.120 @@ -677,4 +677,4 @@ Made with PLUMED t=0.018000 2 XA 2HO' 63 14.723 2.742 4.503 2 XA O3' 64 14.725 2.568 4.639 2 XA H3T 65 14.674 2.525 4.708 - 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 15.7800000 3.1000000 4.8000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 diff --git a/regtest/basic/rt65/config b/regtest/basic/rt65/config index bd5f5c17c4..e04be56d9e 100644 --- a/regtest/basic/rt65/config +++ b/regtest/basic/rt65/config @@ -1,2 +1,2 @@ type=driver -arg="--plumed plumed.dat --trajectory-stride 1 --timestep 0.002 --ixyz trajectory.xyz" +arg="--plumed plumed.dat --trajectory-stride 1 --timestep 0.002 --ixyz trajectory.xyz --box 15.78,3.1,4.8" diff --git a/regtest/basic/rt65/nucleic.xyz.reference b/regtest/basic/rt65/nucleic.xyz.reference index 25ade5537a..8b1bde03f8 100644 --- a/regtest/basic/rt65/nucleic.xyz.reference +++ b/regtest/basic/rt65/nucleic.xyz.reference @@ -1,5 +1,5 @@ 65 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 15.780000 3.100000 4.800000 H5T 14.847420 1.772776 4.201096 O5' 14.896201 1.694230 4.226919 C5' 14.992702 1.713513 4.336967 @@ -66,7 +66,7 @@ O2' 14.824705 2.695651 4.325369 O3' 14.698467 2.513825 4.521744 H3T 14.609154 2.545954 4.507367 65 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 15.780000 3.100000 4.800000 H5T 14.797546 1.832525 4.381888 O5' 14.806289 1.752446 4.329672 C5' 14.901293 1.757977 4.228772 @@ -133,7 +133,7 @@ O2' 14.874209 2.646233 4.260289 O3' 14.786455 2.538643 4.511051 H3T 14.695704 2.525192 4.539330 65 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 15.780000 3.100000 4.800000 H5T 15.097142 1.668326 4.109947 O5' 15.046495 1.665248 4.191442 C5' 15.124683 1.723198 4.293117 @@ -200,7 +200,7 @@ O2' 14.821342 2.697761 4.413458 O3' 14.746025 2.547402 4.618172 H3T 14.761264 2.641381 4.605847 65 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 15.780000 3.100000 4.800000 H5T 14.896517 1.722039 4.256091 O5' 14.974108 1.684743 4.213608 C5' 15.073586 1.678005 4.311006 @@ -267,7 +267,7 @@ O2' 14.879740 2.668829 4.295744 O3' 14.777799 2.564872 4.524009 H3T 14.774690 2.652156 4.484158 65 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 15.780000 3.100000 4.800000 H5T 15.206599 1.572029 4.334027 O5' 15.143420 1.613157 4.393466 C5' 15.204591 1.721485 4.460211 @@ -334,7 +334,7 @@ O2' 14.583876 2.283096 4.050872 O3' 14.699176 2.129625 4.228271 H3T 14.759976 2.086417 4.288707 65 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 15.780000 3.100000 4.800000 H5T 14.837190 1.731764 4.112862 O5' 14.835567 1.749919 4.207116 C5' 14.955059 1.709752 4.264459 @@ -401,7 +401,7 @@ O2' 14.722972 2.571498 4.275081 O3' 14.944068 2.643189 4.387441 H3T 14.875720 2.667839 4.324697 65 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 15.780000 3.100000 4.800000 H5T 15.025169 1.552304 4.239150 O5' 15.015182 1.647334 4.248394 C5' 15.141973 1.709659 4.291545 @@ -468,7 +468,7 @@ O2' 14.821878 2.698505 4.390593 O3' 14.742419 2.565792 4.609941 H3T 14.715851 2.655730 4.589423 65 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 15.780000 3.100000 4.800000 H5T 15.179457 1.741104 3.900982 O5' 15.103093 1.777243 3.855390 C5' 14.987530 1.777926 3.937434 @@ -535,7 +535,7 @@ O2' 14.738544 2.621317 4.511948 O3' 14.964114 2.644466 4.377091 H3T 14.943527 2.658123 4.469858 65 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 15.780000 3.100000 4.800000 H5T 14.654305 2.132374 4.221466 O5' 14.740575 2.107329 4.187611 C5' 14.770223 2.001941 4.275386 @@ -602,7 +602,7 @@ O2' 14.547445 2.516590 4.477498 O3' 14.634567 2.259115 4.558148 H3T 14.678012 2.177521 4.584057 65 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 15.780000 3.100000 4.800000 H5T 15.139706 1.691906 4.119927 O5' 15.097111 1.703936 4.205115 C5' 15.182992 1.776412 4.292105 From 2e7b68006dfe15a3bde4cc157129ba644a69f1a6 Mon Sep 17 00:00:00 2001 From: Carlo Camilloni Date: Fri, 1 Dec 2023 09:44:49 +0100 Subject: [PATCH 24/25] astyle --- src/cltools/Driver.cpp | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/cltools/Driver.cpp b/src/cltools/Driver.cpp index 1111db0fe6..27998eb00c 100644 --- a/src/cltools/Driver.cpp +++ b/src/cltools/Driver.cpp @@ -894,9 +894,9 @@ int Driver::main(FILE* in,FILE*out,Communicator& pc) { std::vector words; words=Tools::getWords(line); if(words.size()==3) { - Tools::convert(words[0],celld[0]); - Tools::convert(words[1],celld[4]); - Tools::convert(words[2],celld[8]); + Tools::convert(words[0],celld[0]); + Tools::convert(words[1],celld[4]); + Tools::convert(words[2],celld[8]); } else if(words.size()==9) { Tools::convert(words[0],celld[0]); Tools::convert(words[1],celld[1]); From 90254fc4d3cc46e253e879ead694eebf813a2a86 Mon Sep 17 00:00:00 2001 From: Carlo Camilloni Date: Fri, 1 Dec 2023 10:19:00 +0100 Subject: [PATCH 25/25] fixed #919 --- src/colvar/PathMSDBase.cpp | 18 +++++++++++------- 1 file changed, 11 insertions(+), 7 deletions(-) diff --git a/src/colvar/PathMSDBase.cpp b/src/colvar/PathMSDBase.cpp index 0f403d9001..3b3ed93198 100644 --- a/src/colvar/PathMSDBase.cpp +++ b/src/colvar/PathMSDBase.cpp @@ -270,21 +270,25 @@ void PathMSDBase::calculate() { Value* val_z_path=getPntrToComponent("zzz"); std::vector s_path(val_s_path.size()); for(unsigned i=0; iset(s_path[i]) ;} - val_z_path->set(-(1./lambda)*std::log(partition)); + val_z_path->set(-(1./lambda)*std::log(partition) + min_distance); + + // clean vector + Tools::set_to_zero(derivs_z); + double tmp; for(unsigned j=0; j