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Remove patch after merging of GROMACS MR
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giacomofiorin committed Oct 5, 2024
1 parent 45fc449 commit 59791bb
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32 changes: 0 additions & 32 deletions gromacs/gromacs-mdmodules.patch
Original file line number Diff line number Diff line change
@@ -1,32 +0,0 @@
diff --git a/src/gromacs/mdrun/runner.cpp b/src/gromacs/mdrun/runner.cpp
index 321833a6d6..e847921390 100644
--- a/src/gromacs/mdrun/runner.cpp
+++ b/src/gromacs/mdrun/runner.cpp
@@ -1837,6 +1837,7 @@ int Mdrunner::mdrunner()
if (thisRankHasDuty(cr, DUTY_PP))
{
setupNotifier.notify(*cr);
+ setupNotifier.notify(ms);
setupNotifier.notify(&atomSets);
setupNotifier.notify(mtop);
setupNotifier.notify(inputrec->pbcType);
diff --git a/src/gromacs/mdrunutility/mdmodulesnotifiers.h b/src/gromacs/mdrunutility/mdmodulesnotifiers.h
index 913cb0b3c4..76c8ebc09a 100644
--- a/src/gromacs/mdrunutility/mdmodulesnotifiers.h
+++ b/src/gromacs/mdrunutility/mdmodulesnotifiers.h
@@ -62,6 +62,7 @@ struct gmx_mtop_t;
class WarningHandler;
enum class PbcType : int;
struct t_inputrec;
+struct gmx_multisim_t;

namespace gmx
{
@@ -395,6 +396,7 @@ struct MDModulesNotifiers
const SimulationTimeStep&,
const EnsembleTemperature&,
const t_commrec&,
+ const gmx_multisim_t*,
const MdRunInputFilename&,
const EdrOutputFilename&,
const PlumedInputFilename&>::type simulationSetupNotifier_;
29 changes: 0 additions & 29 deletions gromacs/gromacs-mdmodules/gmxManageColvars.cmake.diff
Original file line number Diff line number Diff line change
@@ -1,29 +0,0 @@
diff --git a/cmake/gmxManageColvars.cmake b/cmake/gmxManageColvars.cmake
index 4f8b1eba98..99e22f2189 100644
--- a/cmake/gmxManageColvars.cmake
+++ b/cmake/gmxManageColvars.cmake
@@ -40,10 +40,14 @@ mark_as_advanced(GMX_USE_COLVARS)

function(gmx_manage_colvars)
if(GMX_USE_COLVARS STREQUAL "INTERNAL")
+
# Create an object library for the colvars sources
set(COLVARS_DIR "${CMAKE_SOURCE_DIR}/src/external/colvars")
file(GLOB COLVARS_SOURCES ${COLVARS_DIR}/*.cpp)
add_library(colvars_objlib OBJECT ${COLVARS_SOURCES})
+ if(GMX_LIB_MPI)
+ target_compile_definitions(colvars_objlib PRIVATE -DCOLVARS_MPI)
+ endif()
# Set correctly the value of __cplusplus, which MSVC doesn't do by default
target_compile_options(colvars_objlib PRIVATE $<$<CXX_COMPILER_ID:MSVC>:/Zc:__cplusplus>)
# Ensure that colvars_objlib can be used in both STATIC and SHARED libraries.
@@ -53,6 +57,9 @@ function(gmx_manage_colvars)
add_library(colvars INTERFACE)
target_sources(colvars INTERFACE $<TARGET_OBJECTS:colvars_objlib>)
target_include_directories(colvars SYSTEM INTERFACE $<BUILD_INTERFACE:${COLVARS_DIR}>)
+ if(GMX_LIB_MPI)
+ target_compile_definitions(colvars INTERFACE -DCOLVARS_MPI)
+ endif()

if(GMX_OPENMP)
target_compile_options(colvars_objlib PRIVATE ${OpenMP_CXX_FLAGS})

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