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Remove patch after merging of GROMACS MR
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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_; | ||
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@@ -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}) | ||