Merge branch 'fix-plumed-issues' into collected-small-changes (863ae356) · Commits · 郑智淋 / lammps

cmake/CMakeLists.txt

+1 −2

Original line number	Diff line number	Diff line
		@@ -219,8 +219,7 @@ if(BUILD_OMP)
		set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${OpenMP_CXX_FLAGS}")
		endif()


		if(PKG_MSCG OR PKG_USER-ATC OR PKG_USER-AWPMD OR PKG_USER-PLUMED OR PKG_USER-QUIP OR PKG_LATTE)
		if(PKG_MSCG OR PKG_USER-ATC OR PKG_USER-AWPMD OR PKG_USER-QUIP OR PKG_LATTE)
		find_package(LAPACK)
		find_package(BLAS)
		if(NOT LAPACK_FOUND OR NOT BLAS_FOUND)

cmake/Modules/Packages/USER-PLUMED.cmake

+9 −3

Original line number	Diff line number	Diff line
		@@ -6,6 +6,12 @@ if(PKG_USER-PLUMED)
		validate_option(PLUMED_MODE PLUMED_MODE_VALUES)
		string(TOUPPER ${PLUMED_MODE} PLUMED_MODE)

		if((PLUMED_MODE STREQUAL "STATIC") AND NOT LAPACK_LIBRARIES)
		find_package(LAPACK REQUIRED)
		find_package(BLAS REQUIRED)
		list(APPEND LAPACK_LIBRARIES ${BLAS_LIBRARIES})
		endif()

		find_package(PkgConfig QUIET)
		set(DOWNLOAD_PLUMED_DEFAULT ON)
		if(PKG_CONFIG_FOUND)
		@@ -55,9 +61,9 @@ if(PKG_USER-PLUMED)
		add_definitions(-D__PLUMED_WRAPPER_CXX=1)
		list(APPEND LAMMPS_LINK_LIBS ${PLUMED_INSTALL_DIR}/lib/libplumed.a ${GSL_LIBRARIES} ${LAPACK_LIBRARIES} ${CMAKE_DL_LIBS})
		elseif(PLUMED_MODE STREQUAL "SHARED")
		list(APPEND LAMMPS_LINK_LIBS ${PLUMED_INSTALL_DIR}/lib/libplumed.so ${PLUMED_INSTALL_DIR}/lib/libplumedKernel.so ${CMAKE_DL_LIBS})
		list(APPEND LAMMPS_LINK_LIBS ${PLUMED_INSTALL_DIR}/lib/libplumed${CMAKE_SHARED_LIBRARY_SUFFIX} ${PLUMED_INSTALL_DIR}/lib/libplumedKernel${CMAKE_SHARED_LIBRARY_SUFFIX} ${CMAKE_DL_LIBS})
		elseif(PLUMED_MODE STREQUAL "RUNTIME")
		add_definitions(-D__PLUMED_HAS_DLOPEN=1 -D__PLUMED_DEFAULT_KERNEL=${PLUMED_INSTALL_DIR}/lib/libplumedKernel.so)
		add_definitions(-D__PLUMED_HAS_DLOPEN=1 -D__PLUMED_DEFAULT_KERNEL=${PLUMED_INSTALL_DIR}/lib/libplumedKernel${CMAKE_SHARED_LIBRARY_SUFFIX})
		list(APPEND LAMMPS_LINK_LIBS ${PLUMED_INSTALL_DIR}/lib/libplumedWrapper.a -rdynamic ${CMAKE_DL_LIBS})
		endif()
		set(PLUMED_INCLUDE_DIRS "${PLUMED_INSTALL_DIR}/include")
		@@ -70,7 +76,7 @@ if(PKG_USER-PLUMED)
		elseif(PLUMED_MODE STREQUAL "SHARED")
		include(${PLUMED_LIBDIR}/plumed/src/lib/Plumed.cmake.shared)
		elseif(PLUMED_MODE STREQUAL "RUNTIME")
		add_definitions(-D__PLUMED_HAS_DLOPEN=1 -D__PLUMED_DEFAULT_KERNEL=${PLUMED_LIBDIR}/libplumedKernel.so)
		add_definitions(-D__PLUMED_HAS_DLOPEN=1 -D__PLUMED_DEFAULT_KERNEL=${PLUMED_LIBDIR}/libplumedKernel${CMAKE_SHARED_LIBRARY_SUFFIX})
		include(${PLUMED_LIBDIR}/plumed/src/lib/Plumed.cmake.runtime)
		endif()
		list(APPEND LAMMPS_LINK_LIBS ${PLUMED_LOAD})

src/USER-PLUMED/fix_plumed.cpp

+4 −0

Original line number	Diff line number	Diff line
		@@ -107,7 +107,11 @@ FixPlumed::FixPlumed(LAMMPS lmp, int narg, char *arg) :
		// whereas if partitions are not defined then world is equal to
		// MPI_COMM_WORLD.

		#if !defined(MPI_STUBS)
		// plumed does not know about LAMMPS using the MPI STUBS library and will
		// fail if this is called under these circumstances
		p->cmd("setMPIComm",&world);
		#endif

		// Set up units
		// LAMMPS units wrt kj/mol - nm - ps

lib/plumed/README

+8 −8

File changed.

Contains only whitespace changes.

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