add CMake support for building LAMMPS for windows with MPI (38edf20d) · Commits · 郑智淋 / lammps

cmake/CMakeLists.txt

+30 −13

Original line number	Original line	Diff line number	Diff line
	@@ -167,11 +167,17 @@ if(PKG_USER-ADIOS)
	list(APPEND LAMMPS_LINK_LIBS adios2::adios2)		list(APPEND LAMMPS_LINK_LIBS adios2::adios2)
	endif()		endif()

	# do MPI detection after language activation, if MPI for these language is required		# do MPI detection after language activation,
			# in case MPI for these languages is required
	set(MPI_CXX_SKIP_MPICXX TRUE)		set(MPI_CXX_SKIP_MPICXX TRUE)
	find_package(MPI QUIET)		find_package(MPI QUIET)
	option(BUILD_MPI "Build MPI version" ${MPI_FOUND})		option(BUILD_MPI "Build MPI version" ${MPI_FOUND})

	if(BUILD_MPI)		if(BUILD_MPI)
			# We use a non-standard procedure to compile with MPI on windows
			if (CMAKE_SYSTEM_NAME STREQUAL Windows)
			include(MPI4WIN)
			else()
	find_package(MPI REQUIRED)		find_package(MPI REQUIRED)
	include_directories(${MPI_CXX_INCLUDE_PATH})		include_directories(${MPI_CXX_INCLUDE_PATH})
	add_definitions(-DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1)		add_definitions(-DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1)
	@@ -180,6 +186,7 @@ if(BUILD_MPI)
	if(LAMMPS_LONGLONG_TO_LONG)		if(LAMMPS_LONGLONG_TO_LONG)
	add_definitions(-DLAMMPS_LONGLONG_TO_LONG)		add_definitions(-DLAMMPS_LONGLONG_TO_LONG)
	endif()		endif()
			endif()
	else()		else()
	enable_language(C)		enable_language(C)
	file(GLOB MPI_SOURCES ${LAMMPS_SOURCE_DIR}/STUBS/mpi.c)		file(GLOB MPI_SOURCES ${LAMMPS_SOURCE_DIR}/STUBS/mpi.c)
	@@ -335,11 +342,6 @@ include(Packages/MESSAGE)
	include(Packages/MSCG)		include(Packages/MSCG)
	include(Packages/COMPRESS)		include(Packages/COMPRESS)

	# the windows version of LAMMPS requires a couple extra libraries
	if(${CMAKE_SYSTEM_NAME} STREQUAL "Windows")
	list(APPEND LAMMPS_LINK_LIBS -lwsock32 -lpsapi)
	endif()

	set(CMAKE_TUNE_FLAGS "${CMAKE_TUNE_DEFAULT}" CACHE STRING "Compiler specific optimization or instrumentation")		set(CMAKE_TUNE_FLAGS "${CMAKE_TUNE_DEFAULT}" CACHE STRING "Compiler specific optimization or instrumentation")
	set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${CMAKE_TUNE_FLAGS}")		set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${CMAKE_TUNE_FLAGS}")
	if(CMAKE_Fortran_FLAGS)		if(CMAKE_Fortran_FLAGS)
	@@ -428,6 +430,9 @@ foreach(SIMPLE_LIB POEMS USER-ATC USER-AWPMD USER-H5MD)
	${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/[^.]*.c		${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/[^.]*.c
	${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/[^.]*.cpp)		${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/[^.]*.cpp)
	add_library(${PKG_LIB} STATIC ${${PKG_LIB}_SOURCES})		add_library(${PKG_LIB} STATIC ${${PKG_LIB}_SOURCES})
			if(LAMMPS_USE_MPI4WIN)
			add_dependencies(${PKG_LIB} mpi4win_build)
			endif()
	list(APPEND LAMMPS_LINK_LIBS ${PKG_LIB})		list(APPEND LAMMPS_LINK_LIBS ${PKG_LIB})
	if(PKG_LIB STREQUAL awpmd)		if(PKG_LIB STREQUAL awpmd)
	target_include_directories(awpmd PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/awpmd/systems/interact ${LAMMPS_LIB_SOURCE_DIR}/awpmd/ivutils/include)		target_include_directories(awpmd PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/awpmd/systems/interact ${LAMMPS_LIB_SOURCE_DIR}/awpmd/ivutils/include)
	@@ -465,6 +470,18 @@ include(Packages/OPT)
	include(Packages/USER-INTEL)		include(Packages/USER-INTEL)
	include(Packages/GPU)		include(Packages/GPU)

			######################################################################
			# the windows version of LAMMPS requires a couple extra libraries
			# and the MPI library - if use - has to be linked right before those
			# and after everything else that is compiled locally
			######################################################################
			if(${CMAKE_SYSTEM_NAME} STREQUAL "Windows")
			if(LAMMPS_USE_MPI4WIN)
			list(APPEND LAMMPS_LINK_LIBS ${MPI4WIN_LIBRARIES})
			endif()
			list(APPEND LAMMPS_LINK_LIBS -lwsock32 -lpsapi)
			endif()

	######################################################		######################################################
	# Generate style headers based on global list of		# Generate style headers based on global list of
	# styles registered during package selection		# styles registered during package selection

cmake/Modules/MPI4WIN.cmake

0 → 100644

+23 −0

Original line number	Original line	Diff line number	Diff line
			# Download and configure custom MPICH files for Windows
			message(STATUS "Downloading and configuring MPICH-1.4.1 for Windows")
			include(ExternalProject)
			if (CMAKE_SYSTEM_PROCESSOR STREQUAL "x86_64")
			ExternalProject_Add(mpi4win_build
			URL https://download.lammps.org/thirdparty/mpich2-win64-devel.tar.gz
			URL_MD5 4939fdb59d13182fd5dd65211e469f14
			CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND ""
			BUILD_BYPRODUCTS <SOURCE_DIR>/lib/libmpi.a)
			else()
			ExternalProject_Add(mpi4win_build
			URL https://download.lammps.org/thirdparty/mpich2-win32-devel.tar.gz
			URL_MD5 a61d153500dce44e21b755ee7257e031
			CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND ""
			BUILD_BYPRODUCTS <SOURCE_DIR>/lib/libmpi.a)
			endif()

			ExternalProject_get_property(mpi4win_build SOURCE_DIR)
			add_definitions(-DMPICH_SKIP_MPICXX)
			include_directories("${SOURCE_DIR}/include")
			set(MPI4WIN_LIBRARIES "${SOURCE_DIR}/lib/libmpi.a")
			list(APPEND LAMMPS_DEPS mpi4win_build)
			set(LAMMPS_USE_MPI4WIN ON)

cmake/Modules/Packages/GPU.cmake

+6 −0

Original line number	Original line	Diff line number	Diff line
	@@ -108,6 +108,9 @@ if(PKG_GPU)
	endif()		endif()

	list(APPEND LAMMPS_LINK_LIBS gpu)		list(APPEND LAMMPS_LINK_LIBS gpu)
			if(LAMMPS_USE_MPI4WIN)
			add_dependencies(gpu mpi4win_build)
			endif()

	add_executable(nvc_get_devices ${LAMMPS_LIB_SOURCE_DIR}/gpu/geryon/ucl_get_devices.cpp)		add_executable(nvc_get_devices ${LAMMPS_LIB_SOURCE_DIR}/gpu/geryon/ucl_get_devices.cpp)
	target_compile_definitions(nvc_get_devices PRIVATE -DUCL_CUDADR)		target_compile_definitions(nvc_get_devices PRIVATE -DUCL_CUDADR)
	@@ -169,6 +172,9 @@ if(PKG_GPU)
	target_compile_definitions(gpu PRIVATE -DUSE_OPENCL)		target_compile_definitions(gpu PRIVATE -DUSE_OPENCL)

	list(APPEND LAMMPS_LINK_LIBS gpu)		list(APPEND LAMMPS_LINK_LIBS gpu)
			if(LAMMPS_USE_MPI4WIN)
			add_dependencies(gpu mpi4win_build)
			endif()

	add_executable(ocl_get_devices ${LAMMPS_LIB_SOURCE_DIR}/gpu/geryon/ucl_get_devices.cpp)		add_executable(ocl_get_devices ${LAMMPS_LIB_SOURCE_DIR}/gpu/geryon/ucl_get_devices.cpp)
	target_compile_definitions(ocl_get_devices PRIVATE -DUCL_OPENCL)		target_compile_definitions(ocl_get_devices PRIVATE -DUCL_OPENCL)

cmake/presets/mingw-cross.cmake

+7 −1

Original line number	Original line	Diff line number	Diff line
	@@ -3,7 +3,7 @@ set(WIN_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GPU
	POEMS QEQ REPLICA RIGID SHOCK SNAP SPIN SRD VORONOI		POEMS QEQ REPLICA RIGID SHOCK SNAP SPIN SRD VORONOI
	USER-ATC USER-AWPMD USER-BOCS USER-CGDNA USER-CGSDK		USER-ATC USER-AWPMD USER-BOCS USER-CGDNA USER-CGSDK
	USER-COLVARS USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF		USER-COLVARS USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF
	USER-FEP USER-INTEL USER-MANIFOLD USER-MEAMC USER-MESO		USER-FEP USER-INTEL USER-MANIFOLD USER-MEAMC USER-MESODPD
	USER-MISC USER-MGPT USER-MOFFF USER-MOLFILE USER-OMP		USER-MISC USER-MGPT USER-MOFFF USER-MOLFILE USER-OMP
	USER-PHONON USER-PTM USER-QTB USER-REACTION USER-REAXC		USER-PHONON USER-PTM USER-QTB USER-REACTION USER-REAXC
	USER-SDPD USER-SMD USER-SMTBQ USER-SPH USER-TALLY USER-UEF		USER-SDPD USER-SMD USER-SMTBQ USER-SPH USER-TALLY USER-UEF
	@@ -13,6 +13,12 @@ foreach(PKG ${WIN_PACKAGES})
	set(PKG_${PKG} ON CACHE BOOL "" FORCE)		set(PKG_${PKG} ON CACHE BOOL "" FORCE)
	endforeach()		endforeach()

			# these two packages require a full MPI implementation
			if(BUILD_MPI)
			set(PKG_MPIIO ON CACHE BOOL "" FORCE)
			set(PKG_USER-LB ON CACHE BOOL "" FORCE)
			endif()

	set(DOWNLOAD_VORO ON CACHE BOOL "" FORCE)		set(DOWNLOAD_VORO ON CACHE BOOL "" FORCE)
	set(DOWNLOAD_EIGEN3 ON CACHE BOOL "" FORCE)		set(DOWNLOAD_EIGEN3 ON CACHE BOOL "" FORCE)
	set(LAMMPS_MEMALIGN "0" CACHE STRING "" FORCE)		set(LAMMPS_MEMALIGN "0" CACHE STRING "" FORCE)

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