Merge pull request #2 from lammps/master (f60a7ace) · Commits · 郑智淋 / lammps

cmake/CMakeLists.txt

+60 −43

Original line number	Diff line number	Diff line
		@@ -51,42 +51,35 @@ check_for_autogen_files(${LAMMPS_SOURCE_DIR})
		include(CheckCCompilerFlag)
		include(CheckIncludeFileCXX)

		# set required compiler flags and compiler/CPU arch specific optimizations
		if(${CMAKE_CXX_COMPILER_ID} STREQUAL "Intel")
		set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -restrict")
		if(CMAKE_CXX_COMPILER_VERSION VERSION_EQUAL 17.3 OR CMAKE_CXX_COMPILER_VERSION VERSION_EQUAL 17.4)
		set(CMAKE_TUNE_DEFAULT "-xCOMMON-AVX512")
		else()
		set(CMAKE_TUNE_DEFAULT "-xHost")
		endif()
		endif()

		if(${CMAKE_CXX_COMPILER_ID} STREQUAL "GNU")
		if(NOT ("${CMAKE_BUILD_TYPE}" STREQUAL "Debug"))
		set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -ffast-math -ftree-vectorize -fexpensive-optimizations")
		set(CMAKE_TUNE_DEFAULT "-ffast-math -march=native")
		endif()

		if(${CMAKE_CXX_COMPILER_ID} STREQUAL "Clang")
		set(CMAKE_TUNE_DEFAULT "-ffast-math -march=native")
		endif()

		# we require C++11
		set(CMAKE_CXX_STANDARD 11)
		set(CMAKE_CXX_STANDARD_REQUIRED ON)

		# GNU compiler features
		# GNU compiler specific features for testing
		if (${CMAKE_CXX_COMPILER_ID} STREQUAL "GNU")
		option(ENABLE_COVERAGE "Enable code coverage" OFF)
		option(ENABLE_COVERAGE "Enable collecting code coverage data" OFF)
		mark_as_advanced(ENABLE_COVERAGE)
		if(ENABLE_COVERAGE)
		set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} --coverage")
		endif()
		option(ENABLE_SANITIZE_ADDRESS "Enable address sanitizer" OFF)
		mark_as_advanced(ENABLE_SANITIZE_ADDRESS)
		if(ENABLE_SANITIZE_ADDRESS)
		set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -fsanitize=address")
		endif()
		option(ENABLE_SANITIZE_UNDEFINED "Enable undefined behavior sanitizer" OFF)
		mark_as_advanced(ENABLE_SANITIZE_UNDEFINED)
		if(ENABLE_SANITIZE_UNDEFINED)
		set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -fsanitize=undefined")
		endif()
		option(ENABLE_SANITIZE_THREAD "Enable thread sanitizer" OFF)
		mark_as_advanced(ENABLE_SANITIZE_THREAD)
		if(ENABLE_SANITIZE_THREAD)
		set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -fsanitize=thread")
		endif()
		endif()

		########################################################################
		@@ -131,7 +124,7 @@ set(LAMMPS_API_DEFINES)
		set(DEFAULT_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE
		GRANULAR KSPACE LATTE MANYBODY MC MESSAGE MISC MOLECULE PERI POEMS QEQ
		REPLICA RIGID SHOCK SPIN SNAP SRD KIM PYTHON MSCG MPIIO VORONOI
		USER-ATC USER-AWPMD USER-BOCS USER-CGDNA USER-MESO USER-CGSDK USER-COLVARS
		USER-ATC USER-AWPMD USER-BOCS USER-CGDNA USER-MESODPD USER-CGSDK USER-COLVARS
		USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP USER-H5MD USER-LB
		USER-MANIFOLD USER-MEAMC USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE
		USER-NETCDF USER-PHONON USER-PLUMED USER-PTM USER-QTB USER-REACTION
		@@ -174,11 +167,17 @@ if(PKG_USER-ADIOS)
		list(APPEND LAMMPS_LINK_LIBS adios2::adios2)
		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)
		find_package(MPI QUIET)
		option(BUILD_MPI "Build MPI version" ${MPI_FOUND})

		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)
		include_directories(${MPI_CXX_INCLUDE_PATH})
		add_definitions(-DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1)
		@@ -187,6 +186,7 @@ if(BUILD_MPI)
		if(LAMMPS_LONGLONG_TO_LONG)
		add_definitions(-DLAMMPS_LONGLONG_TO_LONG)
		endif()
		endif()
		else()
		enable_language(C)
		file(GLOB MPI_SOURCES ${LAMMPS_SOURCE_DIR}/STUBS/mpi.c)
		@@ -255,14 +255,15 @@ 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)
		if(CMAKE_GENERATOR STREQUAL "Ninja")
		status(FATAL_ERROR "Cannot build internal linear algebra library with Ninja build tool due to lack for Fortran support")
		include(CheckGeneratorSupport)
		if(NOT CMAKE_GENERATOR_SUPPORT_FORTRAN)
		status(FATAL_ERROR "Cannot build internal linear algebra library as CMake build tool lacks Fortran support")
		endif()
		enable_language(Fortran)
		file(GLOB LAPACK_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/linalg/[^.]*.[fF])
		add_library(linalg STATIC ${LAPACK_SOURCES})
		set(BLAS_LIBRARIES linalg)
		set(LAPACK_LIBRARIES linalg)
		set(BLAS_LIBRARIES "$<TARGET_FILE:linalg>")
		set(LAPACK_LIBRARIES "$<TARGET_FILE:linalg>")
		else()
		list(APPEND LAPACK_LIBRARIES ${BLAS_LIBRARIES})
		endif()
		@@ -341,11 +342,11 @@ include(Packages/MESSAGE)
		include(Packages/MSCG)
		include(Packages/COMPRESS)

		# the windows version of LAMMPS requires a couple extra libraries
		if(${CMAKE_SYSTEM_NAME} STREQUAL "Windows")
		list(APPEND LAMMPS_LINK_LIBS -lwsock32 -lpsapi)
		set(CMAKE_TUNE_FLAGS "${CMAKE_TUNE_DEFAULT}" CACHE STRING "Compiler specific optimization or instrumentation")
		set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${CMAKE_TUNE_FLAGS}")
		if(CMAKE_Fortran_COMPILER)
		set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} ${CMAKE_TUNE_FLAGS}")
		endif()

		########################################################################
		# Basic system tests (standard libraries, headers, functions, types) #
		########################################################################
		@@ -429,6 +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}/[^.]*.cpp)
		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})
		if(PKG_LIB STREQUAL awpmd)
		target_include_directories(awpmd PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/awpmd/systems/interact ${LAMMPS_LIB_SOURCE_DIR}/awpmd/ivutils/include)
		@@ -466,6 +470,18 @@ include(Packages/OPT)
		include(Packages/USER-INTEL)
		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
		# styles registered during package selection
		@@ -587,14 +603,14 @@ if(BUILD_TOOLS)
		add_executable(binary2txt ${LAMMPS_TOOLS_DIR}/binary2txt.cpp)
		install(TARGETS binary2txt DESTINATION ${CMAKE_INSTALL_BINDIR})

		# ninja-build currently does not support fortran. thus we skip building this tool
		if(CMAKE_GENERATOR STREQUAL "Ninja")
		message(STATUS "Skipping building 'chain.x' with Ninja build tool due to lack of Fortran support")
		else()
		include(CheckGeneratorSupport)
		if(CMAKE_GENERATOR_SUPPORT_FORTRAN)
		enable_language(Fortran)
		add_executable(chain.x ${LAMMPS_TOOLS_DIR}/chain.f)
		target_link_libraries(chain.x ${CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES})
		install(TARGETS chain.x DESTINATION ${CMAKE_INSTALL_BINDIR})
		else()
		message(WARNING "CMake build doesn't support fortran, skipping building 'chain.x'")
		endif()

		enable_language(C)
		@@ -686,6 +702,7 @@ feature_summary(DESCRIPTION "The following tools and libraries have been found a
		message(STATUS "<<< Build configuration >>>
		Build type ${CMAKE_BUILD_TYPE}
		Install path ${CMAKE_INSTALL_PREFIX}
		Generator ${CMAKE_GENERATOR} using ${CMAKE_MAKE_PROGRAM}
		Compilers and Flags:
		C++ Compiler ${CMAKE_CXX_COMPILER}
		Type ${CMAKE_CXX_COMPILER_ID}
		@@ -718,7 +735,7 @@ else()
		endif()
		message(STATUS "Link libraries: ${LAMMPS_LINK_LIBS}")
		if(BUILD_MPI)
		message(STATUS "Using MPI with headers in ${MPI_CXX_INCLUDE_PATH} and ${MPI_CXX_LIBRARIES}")
		message(STATUS "Using MPI with headers in ${MPI_CXX_INCLUDE_PATH} and these libraries: ${MPI_CXX_LIBRARIES};${MPI_Fortran_LIBRARIES}")
		endif()
		if(PKG_GPU)
		message(STATUS "GPU API: ${GPU_API}")

cmake/Modules/CheckGeneratorSupport.cmake

0 → 100644

+21 −0

Original line number	Diff line number	Diff line
		# ninja-build<1.10 does not support fortran.
		if(CMAKE_GENERATOR STREQUAL "Ninja")
		set(CMAKE_GENERATOR_SUPPORT_FORTRAN FALSE)
		execute_process(COMMAND "${CMAKE_MAKE_PROGRAM}" --version
		OUTPUT_VARIABLE NINJA_VERSION
		OUTPUT_STRIP_TRAILING_WHITESPACE
		RESULT_VARIABLE _Ninja_version_result
		)
		if(_Ninja_version_result)
		message(WARNING "Unable to determine ninja version: ${_Ninja_version_result}, assuming fortran isn't supported")
		elseif(NINJA_VERSION VERSION_LESS "1.10")
		message(WARNING "Ninja build tool too old, to compile Fortran code, please install ninja-1.10 or newer")
		else()
		set(CMAKE_GENERATOR_SUPPORT_FORTRAN TRUE)
		endif()
		else()
		set(CMAKE_GENERATOR_SUPPORT_FORTRAN TRUE)
		if(NOT CMAKE_GENERATOR STREQUAL "Unix Makefiles")
		message(WARNING "Assuming fortran is supported for ${CMAKE_GENERATOR}")
		endif()
		endif()

cmake/Modules/MPI4WIN.cmake

0 → 100644

+23 −0

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

		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)
		target_compile_definitions(nvc_get_devices PRIVATE -DUCL_CUDADR)
		@@ -169,6 +172,9 @@ if(PKG_GPU)
		target_compile_definitions(gpu PRIVATE -DUSE_OPENCL)

		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)
		target_compile_definitions(ocl_get_devices PRIVATE -DUCL_OPENCL)

cmake/Modules/Packages/KIM.cmake

+10 −10

Original line number	Diff line number	Diff line
		@@ -34,30 +34,30 @@ if(PKG_KIM)
		endif()
		option(DOWNLOAD_KIM "Download KIM-API from OpenKIM instead of using an already installed one" ${DOWNLOAD_KIM_DEFAULT})
		if(DOWNLOAD_KIM)
		if(CMAKE_GENERATOR STREQUAL "Ninja")
		message(FATAL_ERROR "Cannot build downloaded KIM-API library with Ninja build tool")
		endif()
		message(STATUS "KIM-API download requested - we will build our own")
		include(CheckLanguage)
		# Workaround for cross compilation with MinGW where ${CMAKE_INSTALL_LIBDIR}
		# is a full path, so we need to remove the prefix
		string(REPLACE ${CMAKE_INSTALL_PREFIX} "" _KIM_LIBDIR ${CMAKE_INSTALL_LIBDIR})
		include(ExternalProject)
		enable_language(C)
		check_language(Fortran)
		if(NOT CMAKE_Fortran_COMPILER)
		message(FATAL_ERROR "Compiling the KIM-API library requires a Fortran compiler")
		endif()
		enable_language(Fortran)
		ExternalProject_Add(kim_build
		URL https://s3.openkim.org/kim-api/kim-api-2.1.3.txz
		URL_MD5 6ee829a1bbba5f8b9874c88c4c4ebff8
		BINARY_DIR build
		CMAKE_ARGS -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER}
		CMAKE_ARGS ${CMAKE_REQUEST_PIC}
		-DCMAKE_C_COMPILER=${CMAKE_C_COMPILER}
		-DCMAKE_CXX_COMPILER=${CMAKE_CXX_COMPILER}
		-DCMAKE_Fortran_COMPILER=${CMAKE_Fortran_COMPILER}
		-DCMAKE_INSTALL_PREFIX=<INSTALL_DIR>
		-DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}
		-DCMAKE_MAKE_PROGRAM=${CMAKE_MAKE_PROGRAM}
		-DCMAKE_TOOLCHAIN_FILE=${CMAKE_TOOLCHAIN_FILE}
		BUILD_BYPRODUCTS <INSTALL_DIR>/${_KIM_LIBDIR}/libkim-api${CMAKE_SHARED_LIBRARY_SUFFIX}
		)
		ExternalProject_get_property(kim_build INSTALL_DIR)
		set(KIM-API_INCLUDE_DIRS ${INSTALL_DIR}/include/kim-api)
		set(KIM-API_LDFLAGS ${INSTALL_DIR}/${CMAKE_INSTALL_LIBDIR}/libkim-api${CMAKE_SHARED_LIBRARY_SUFFIX})
		set(KIM-API_LDFLAGS ${INSTALL_DIR}/${_KIM_LIBDIR}/libkim-api${CMAKE_SHARED_LIBRARY_SUFFIX})
		list(APPEND LAMMPS_DEPS kim_build)
		else()
		find_package(KIM-API ${KIM-API_MIN_VERSION} REQUIRED)

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