Merge pull request #1986 from akohlmey/correct-kokkos-docs (4abff7b4) · Commits · 郑智淋 / lammps

cmake/CMakeLists.txt

+16 −13

Original line number	Original line	Diff line number	Diff line
	@@ -64,16 +64,17 @@ if(${CMAKE_CXX_COMPILER_ID} STREQUAL "Clang")
	set(CMAKE_TUNE_DEFAULT "-ffast-math -march=native")		set(CMAKE_TUNE_DEFAULT "-ffast-math -march=native")
	endif()		endif()

	# we require C++11		# we require C++11 without extensions
	set(CMAKE_CXX_STANDARD 11)		set(CMAKE_CXX_STANDARD 11)
	set(CMAKE_CXX_STANDARD_REQUIRED ON)		set(CMAKE_CXX_STANDARD_REQUIRED ON)
			set(CMAKE_CXX_EXTENSIONS OFF)

	# GNU compiler specific features for testing		# GNU compiler specific features for testing
	if (${CMAKE_CXX_COMPILER_ID} STREQUAL "GNU")		if (${CMAKE_CXX_COMPILER_ID} STREQUAL "GNU")
	option(ENABLE_COVERAGE "Enable collecting code coverage data" OFF)		option(ENABLE_COVERAGE "Enable collecting code coverage data" OFF)
	mark_as_advanced(ENABLE_COVERAGE)		mark_as_advanced(ENABLE_COVERAGE)
	if(ENABLE_COVERAGE)		if(ENABLE_COVERAGE)
	set (CMAK_CXX_FLAGS "${CMAKE_CXX_FLAGS} --coverage")		set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} --coverage")
	endif()		endif()
	endif()		endif()

	@@ -239,16 +240,7 @@ if(OpenMP_FOUND)
	endif()		endif()
	endif()		endif()

	# TODO: this is a temporary workaround until a better solution is found. AK 2019-05-30
	# GNU GCC 9.x uses settings incompatible with our use of 'default(none)' in OpenMP pragmas
	# where we assume older GCC semantics. For the time being, we disable OpenMP by default
	# for GCC 9.x and beyond. People may manually turn it on, but need to run the script
	# src/USER-OMP/hack_openmp_for_pgi_gcc9.sh on all sources to make it compatible with gcc 9.
	if ((CMAKE_CXX_COMPILER_ID STREQUAL "GNU") AND (CMAKE_CXX_COMPILER_VERSION VERSION_GREATER 8.99.9))
	option(BUILD_OMP "Build with OpenMP support" OFF)
	else()
	option(BUILD_OMP "Build with OpenMP support" ${BUILD_OMP_DEFAULT})		option(BUILD_OMP "Build with OpenMP support" ${BUILD_OMP_DEFAULT})
	endif()

	if(BUILD_OMP)		if(BUILD_OMP)
	find_package(OpenMP REQUIRED)		find_package(OpenMP REQUIRED)
	@@ -256,6 +248,17 @@ if(BUILD_OMP)
	if(NOT HAVE_OMP_H_INCLUDE)		if(NOT HAVE_OMP_H_INCLUDE)
	message(FATAL_ERROR "Cannot find the 'omp.h' header file required for full OpenMP support")		message(FATAL_ERROR "Cannot find the 'omp.h' header file required for full OpenMP support")
	endif()		endif()

			if (((CMAKE_CXX_COMPILER_ID STREQUAL "GNU") AND (CMAKE_CXX_COMPILER_VERSION VERSION_GREATER 8.99.9)) OR
			((CMAKE_CXX_COMPILER_ID STREQUAL "Clang") AND (CMAKE_CXX_COMPILER_VERSION VERSION_GREATER 9.99.9)) OR
			((CMAKE_CXX_COMPILER_ID STREQUAL "Intel") AND (CMAKE_CXX_COMPILER_VERSION VERSION_GREATER 18.99.9))
			)
			# GCC 9.x and later plus Clang 10.x and later implement strict OpenMP 4.0 semantics for consts.
			# Intel 18.0 was tested to support both, so we switch to OpenMP 4+ from 19.x onward to be safe.
			target_compile_definitions(lammps PRIVATE -DLAMMPS_OMP_COMPAT=4)
			else()
			target_compile_definitions(lammps PRIVATE -DLAMMPS_OMP_COMPAT=3)
			endif()
	target_link_libraries(lammps PRIVATE OpenMP::OpenMP_CXX)		target_link_libraries(lammps PRIVATE OpenMP::OpenMP_CXX)
	endif()		endif()

	@@ -761,7 +764,7 @@ if(PKG_KSPACE)
	message(STATUS "Using non-threaded FFTs")		message(STATUS "Using non-threaded FFTs")
	endif()		endif()
	if(PKG_KOKKOS)		if(PKG_KOKKOS)
	if(KOKKOS_ENABLE_CUDA)		if(Kokkos_ENABLE_CUDA)
	if (${FFT} STREQUAL "KISS")		if (${FFT} STREQUAL "KISS")
	message(STATUS "Kokkos FFT: KISS")		message(STATUS "Kokkos FFT: KISS")
	else()		else()

cmake/LAMMPSConfig.cmake.in

+32 −28

Original line number	Original line	Diff line number	Diff line
	@@ -2,7 +2,8 @@ include(CMakeFindDependencyMacro)
	if(@BUILD_MPI@)		if(@BUILD_MPI@)
	find_dependency(MPI REQUIRED CXX)		find_dependency(MPI REQUIRED CXX)
	endif()		endif()
	if(@PKG_KSPACE@ AND @FFT@ STREQUAL "FFTW3")		if(@PKG_KSPACE@)
			if(@FFT@ STREQUAL "FFTW3")
	if(@FFTW@ STREQUAL "FFTW3" AND NOT TARGET FFTW3::FFTW3)		if(@FFTW@ STREQUAL "FFTW3" AND NOT TARGET FFTW3::FFTW3)
	add_library(FFTW3::FFTW3 UNKNOWN IMPORTED)		add_library(FFTW3::FFTW3 UNKNOWN IMPORTED)
	set_target_properties(FFTW3::FFTW3 PROPERTIES		set_target_properties(FFTW3::FFTW3 PROPERTIES
	@@ -18,6 +19,7 @@ if(@PKG_KSPACE@ AND @FFT@ STREQUAL "FFTW3")
	INTERFACE_INCLUDE_DIRECTORIES "@FFTW3F_INCLUDE_DIRS@")		INTERFACE_INCLUDE_DIRECTORIES "@FFTW3F_INCLUDE_DIRS@")
	endif()		endif()
	endif()		endif()
			endif()
	if(NOT @BUILD_SHARED_LIBS@)		if(NOT @BUILD_SHARED_LIBS@)
	if(@WITH_JPEG@)		if(@WITH_JPEG@)
	find_dependency(JPEG REQUIRED)		find_dependency(JPEG REQUIRED)
	@@ -36,7 +38,8 @@ if(NOT @BUILD_SHARED_LIBS@)
	if(@PKG_USER-SMD@ AND NOT @DOWNLOAD_EIGEN3@)		if(@PKG_USER-SMD@ AND NOT @DOWNLOAD_EIGEN3@)
	find_dependency(Eigen3 NO_MODULE REQUIRED)		find_dependency(Eigen3 NO_MODULE REQUIRED)
	endif()		endif()
	if(@PKG_KSPACE@ AND @FFT@ STREQUAL "FFTW3" AND @FFT_FFTW_THREADS@)		if(@PKG_KSPACE@)
			if(@FFT@ STREQUAL "FFTW3" AND @FFT_FFTW_THREADS@)
	if(@FFTW@ STREQUAL "FFTW3" AND NOT TARGET FFTW3::FFTW3_OMP)		if(@FFTW@ STREQUAL "FFTW3" AND NOT TARGET FFTW3::FFTW3_OMP)
	add_library(FFTW3::FFTW3_OMP UNKNOWN IMPORTED)		add_library(FFTW3::FFTW3_OMP UNKNOWN IMPORTED)
	set_target_properties(FFTW3::FFTW3_OMP PROPERTIES		set_target_properties(FFTW3::FFTW3_OMP PROPERTIES
	@@ -52,6 +55,7 @@ if(NOT @BUILD_SHARED_LIBS@)
	INTERFACE_INCLUDE_DIRECTORIES "@FFTW3F_OMP_INCLUDE_DIRS@")		INTERFACE_INCLUDE_DIRECTORIES "@FFTW3F_OMP_INCLUDE_DIRS@")
	endif()		endif()
	endif()		endif()
			endif()
	if(@PKG_USER-SCAFACOS@ AND NOT @DOWNLOAD_SCAFACOS@)		if(@PKG_USER-SCAFACOS@ AND NOT @DOWNLOAD_SCAFACOS@)
	find_dependency(PkgConfig REQUIRED)		find_dependency(PkgConfig REQUIRED)
	pkg_check_modules(SCAFACOS REQUIRED IMPORTED_TARGET scafacos)		pkg_check_modules(SCAFACOS REQUIRED IMPORTED_TARGET scafacos)

cmake/Modules/Packages/KIM.cmake

+3 −0

Original line number	Original line	Diff line number	Diff line
	@@ -51,6 +51,9 @@ if(DOWNLOAD_KIM)
	INTERFACE_INCLUDE_DIRECTORIES "${INSTALL_DIR}/include/kim-api")		INTERFACE_INCLUDE_DIRECTORIES "${INSTALL_DIR}/include/kim-api")
	target_link_libraries(lammps PRIVATE LAMMPS::KIM)		target_link_libraries(lammps PRIVATE LAMMPS::KIM)
	add_dependencies(LAMMPS::KIM kim_build)		add_dependencies(LAMMPS::KIM kim_build)
			if(BUILD_LIB AND NOT BUILD_SHARED_LIBS)
			install(CODE "MESSAGE(FATAL_ERROR \"Installing liblammps with downloaded libraries is currently not supported.\")")
			endif()
	else()		else()
	find_package(PkgConfig REQUIRED)		find_package(PkgConfig REQUIRED)
	pkg_check_modules(KIM-API REQUIRED IMPORTED_TARGET libkim-api>=${KIM-API_MIN_VERSION})		pkg_check_modules(KIM-API REQUIRED IMPORTED_TARGET libkim-api>=${KIM-API_MIN_VERSION})

cmake/Modules/Packages/KOKKOS.cmake

+17 −1

Original line number	Original line	Diff line number	Diff line
			########################################################################
			# consistency checks and Kokkos options/settings required by LAMMPS
			if(Kokkos_ENABLE_CUDA)
			message(STATUS "KOKKOS: Enabling CUDA LAMBDA function support")
			set(Kokkos_ENABLE_CUDA_LAMBDA ON CACHE BOOL "" FORCE)
			endif()
			# Adding OpenMP compiler flags without the checks done for
			# BUILD_OMP can result in compile failures. Enforce consistency.
			if(Kokkos_ENABLE_OPENMP AND NOT BUILD_OMP)
			message(FATAL_ERROR "Must enable BUILD_OMP with Kokkos_ENABLE_OPENMP")
			endif()
			########################################################################

	option(EXTERNAL_KOKKOS "Build against external kokkos library" OFF)		option(EXTERNAL_KOKKOS "Build against external kokkos library" OFF)
	option(DOWNLOAD_KOKKOS "Download the KOKKOS library instead of using the bundled one" OFF)		option(DOWNLOAD_KOKKOS "Download the KOKKOS library instead of using the bundled one" OFF)
	if(DOWNLOAD_KOKKOS)		if(DOWNLOAD_KOKKOS)
	@@ -22,6 +35,9 @@ if(DOWNLOAD_KOKKOS)
	INTERFACE_LINK_LIBRARIES ${CMAKE_DL_LIBS})		INTERFACE_LINK_LIBRARIES ${CMAKE_DL_LIBS})
	target_link_libraries(lammps PRIVATE LAMMPS::KOKKOS)		target_link_libraries(lammps PRIVATE LAMMPS::KOKKOS)
	add_dependencies(LAMMPS::KOKKOS kokkos_build)		add_dependencies(LAMMPS::KOKKOS kokkos_build)
			if(BUILD_LIB AND NOT BUILD_SHARED_LIBS)
			install(CODE "MESSAGE(FATAL_ERROR \"Installing liblammps with downloaded libraries is currently not supported.\")")
			endif()
	elseif(EXTERNAL_KOKKOS)		elseif(EXTERNAL_KOKKOS)
	find_package(Kokkos 3)		find_package(Kokkos 3)
	if(NOT Kokkos_FOUND)		if(NOT Kokkos_FOUND)
	@@ -64,7 +80,7 @@ if(PKG_KSPACE)
	list(APPEND KOKKOS_PKG_SOURCES ${KOKKOS_PKG_SOURCES_DIR}/fft3d_kokkos.cpp		list(APPEND KOKKOS_PKG_SOURCES ${KOKKOS_PKG_SOURCES_DIR}/fft3d_kokkos.cpp
	${KOKKOS_PKG_SOURCES_DIR}/gridcomm_kokkos.cpp		${KOKKOS_PKG_SOURCES_DIR}/gridcomm_kokkos.cpp
	${KOKKOS_PKG_SOURCES_DIR}/remap_kokkos.cpp)		${KOKKOS_PKG_SOURCES_DIR}/remap_kokkos.cpp)
	if(KOKKOS_ENABLE_CUDA)		if(Kokkos_ENABLE_CUDA)
	if(NOT ${FFT} STREQUAL "KISS")		if(NOT ${FFT} STREQUAL "KISS")
	target_compile_definitions(lammps PRIVATE -DFFT_CUFFT)		target_compile_definitions(lammps PRIVATE -DFFT_CUFFT)
	target_link_libraries(lammps PRIVATE cufft)		target_link_libraries(lammps PRIVATE cufft)

cmake/Modules/Packages/LATTE.cmake

+3 −0

Original line number	Original line	Diff line number	Diff line
	@@ -27,6 +27,9 @@ if(DOWNLOAD_LATTE)
	INTERFACE_LINK_LIBRARIES "${LAPACK_LIBRARIES}")		INTERFACE_LINK_LIBRARIES "${LAPACK_LIBRARIES}")
	target_link_libraries(lammps PRIVATE LAMMPS::LATTE)		target_link_libraries(lammps PRIVATE LAMMPS::LATTE)
	add_dependencies(LAMMPS::LATTE latte_build)		add_dependencies(LAMMPS::LATTE latte_build)
			if(BUILD_LIB AND NOT BUILD_SHARED_LIBS)
			install(CODE "MESSAGE(FATAL_ERROR \"Installing liblammps with downloaded libraries is currently not supported.\")")
			endif()
	else()		else()
	find_package(LATTE)		find_package(LATTE)
	if(NOT LATTE_FOUND)		if(NOT LATTE_FOUND)

Admin message