Merge branch 'refactor-user-intel-cmake' into collected-small-changes (a7bb772d) · Commits · 郑智淋 / lammps

cmake/CMakeLists.txt

+64 −29

Changes for cmake/CMakeLists.txt: 64 added lines, 29 removed lines.
Original line number	Diff line number	Diff line
		@@ -322,7 +322,7 @@ pkg_depends(USER-SCAFACOS MPI)

		find_package(OpenMP QUIET)
		option(BUILD_OMP "Build with OpenMP support" ${OpenMP_FOUND})
		if(BUILD_OMP OR PKG_KOKKOS OR PKG_USER-INTEL)
		if(BUILD_OMP)
		find_package(OpenMP REQUIRED)
		set (CMAKE_C_FLAGS "${CMAKE_C_FLAGS} ${OpenMP_C_FLAGS}")
		set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${OpenMP_CXX_FLAGS}")
		@@ -947,7 +947,7 @@ if(PKG_USER-OMP)

		# detects styles which have USER-OMP version
		RegisterStylesExt(${USER-OMP_SOURCES_DIR} omp OMP_SOURCES)
		RegisterFixStyle("${USER-OMP_SOURCES_DIR}/fix_omp.h")
		RegisterFixStyle(${USER-OMP_SOURCES_DIR}/fix_omp.h)

		get_property(USER-OMP_SOURCES GLOBAL PROPERTY OMP_SOURCES)

		@@ -1060,37 +1060,72 @@ if(PKG_OPT)
		endif()

		if(PKG_USER-INTEL)
		find_package(TBB REQUIRED)
		find_package(MKL REQUIRED)
		add_definitions(-DLMP_USER_INTEL)

		if(NOT CMAKE_CXX_COMPILER_ID STREQUAL "Intel")
		message(FATAL_ERROR "USER-INTEL is only useful together with intel compiler")
		set(INTEL_ARCH "cpu" CACHE STRING "Architectures used by USER-INTEL (cpu or knl)")
		set(INTEL_ARCH_VALUES cpu knl)
		set_property(CACHE INTEL_ARCH PROPERTY STRINGS ${INTEL_ARCH_VALUES})
		validate_option(INTEL_ARCH INTEL_ARCH_VALUES)
		string(TOUPPER ${INTEL_ARCH} INTEL_ARCH)

		# add_definitions(-DLMP_INTEL_USELRT)
		find_package(Threads QUIET)
		if(Threads_FOUND)
		set(INTEL_LRT_MODE "threads" CACHE STRING "Long-range threads mode (none, threads, or c++11)")
		else()
		set(INTEL_LRT_MODE "none" CACHE STRING "Long-range threads mode (none, threads, or c++11)")
		endif()
		set(INTEL_LRT_VALUES none threads c++11)
		set_property(CACHE INTEL_LRT_MODE PROPERTY STRINGS ${INTEL_LRT_VALUES})
		validate_option(INTEL_LRT_MODE INTEL_LRT_VALUES)
		string(TOUPPER ${INTEL_LRT_MODE} INTEL_LRT_MODE)
		if(INTEL_LRT_MODE STREQUAL "THREADS")
		if(Threads_FOUND)
		add_definitions(-DLMP_INTEL_USELRT)
		list(APPEND LAMMPS_LINK_LIBS ${CMAKE_THREAD_LIBS_INIT})
		else()
		message(FATAL_ERROR "Must have working threads library for Long-range thread support")
		endif()
		endif()
		if(INTEL_LRT_MODE STREQUAL "C++11")
		add_definitions(-DLMP_INTEL_USERLRT -DLMP_INTEL_LRT11)
		endif()

		if(CMAKE_CXX_COMPILER_ID STREQUAL "Intel")
		if(CMAKE_CXX_COMPILER_VERSION VERSION_LESS 16)
		message(FATAL_ERROR "USER-INTEL needs at least a 2016 intel compiler, found ${CMAKE_CXX_COMPILER_VERSION}")
		message(FATAL_ERROR "USER-INTEL needs at least a 2016 Intel compiler, found ${CMAKE_CXX_COMPILER_VERSION}")
		endif()
		else()
		message(WARNING "USER-INTEL gives best performance with Intel compilers")
		endif()

		if(NOT BUILD_OMP)
		message(FATAL_ERROR "USER-INTEL requires OpenMP")
		find_package(TBB QUIET)
		if(TBB_FOUND)
		list(APPEND LAMMPS_LINK_LIBS ${TBB_MALLOC_LIBRARIES})
		else()
		add_definitions(-DLMP_INTEL_NO_TBB)
		endif()

		if(NOT ${LAMMPS_MEMALIGN} STREQUAL "64")
		message(FATAL_ERROR "USER-INTEL is only useful with LAMMPS_MEMALIGN=64")
		find_package(MKL QUIET)
		if(MKL_FOUND)
		add_definitions(-DLMP_USE_MKL_RNG)
		list(APPEND LAMMPS_LINK_LIBS ${MKL_LIBRARIES})
		endif()

		set(INTEL_ARCH "cpu" CACHE STRING "Architectures used by USER-INTEL (cpu or knl)")
		set(INTEL_ARCH_VALUES cpu knl)
		set_property(CACHE INTEL_ARCH PROPERTY STRINGS ${INTEL_ARCH_VALUES})
		validate_option(INTEL_ARCH INTEL_ARCH_VALUES)
		string(TOUPPER ${INTEL_ARCH} INTEL_ARCH)
		if((NOT ${LAMMPS_MEMALIGN} STREQUAL "64") AND (NOT ${LAMMPS_MEMALIGN} STREQUAL "128") AND (NOT ${LAMMPS_MEMALIGN} STREQUAL "256"))
		message(FATAL_ERROR "USER-INTEL only supports memory alignment of 64, 128 or 256")
		endif()

		if(INTEL_ARCH STREQUAL "KNL")
		if(NOT CMAKE_CXX_COMPILER_ID STREQUAL "Intel")
		message(FATAL_ERROR "Must use Intel compiler with USER-INTEL for KNL architecture")
		endif()
		set(CMAKE_EXE_LINKER_FLAGS "${CMAKE_EXE_LINKER_FLAGS} -xHost -qopenmp -qoffload")
		set(MIC_OPTIONS "-qoffload-option,mic,compiler,\"-fp-model fast=2 -mGLOB_default_function_attrs=\\\"gather_scatter_loop_unroll=4\\\"\"")
		add_compile_options(-xMIC-AVX512 -qoffload -fno-alias -ansi-alias -restrict -qoverride-limits ${MIC_OPTIONS})
		add_definitions(-DLMP_INTEL_OFFLOAD)
		else()
		if(CMAKE_CXX_COMPILER_ID STREQUAL "Intel")
		if(CMAKE_CXX_COMPILER_VERSION VERSION_EQUAL 17.3 OR CMAKE_CXX_COMPILER_VERSION VERSION_EQUAL 17.4)
		set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -xCOMMON-AVX512")
		else()
		@@ -1103,28 +1138,28 @@ if(PKG_USER-INTEL)
		add_compile_options(${_FLAG})
		endif()
		endforeach()
		else()
		add_compile_options(-O3 -ffast-math)
		endif()
		endif()

		add_definitions(-DLMP_INTEL_USELRT -DLMP_USE_MKL_RNG)

		list(APPEND LAMMPS_LINK_LIBS ${TBB_MALLOC_LIBRARIES} ${MKL_LIBRARIES})

		# collect sources
		set(USER-INTEL_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/USER-INTEL)
		set(USER-INTEL_SOURCES ${USER-INTEL_SOURCES_DIR}/intel_preprocess.h
		${USER-INTEL_SOURCES_DIR}/intel_buffers.h
		set(USER-INTEL_SOURCES ${USER-INTEL_SOURCES_DIR}/fix_intel.cpp
		${USER-INTEL_SOURCES_DIR}/fix_nh_intel.cpp
		${USER-INTEL_SOURCES_DIR}/intel_buffers.cpp
		${USER-INTEL_SOURCES_DIR}/math_extra_intel.h
		${USER-INTEL_SOURCES_DIR}/nbin_intel.h
		${USER-INTEL_SOURCES_DIR}/nbin_intel.cpp
		${USER-INTEL_SOURCES_DIR}/npair_intel.h
		${USER-INTEL_SOURCES_DIR}/npair_intel.cpp
		${USER-INTEL_SOURCES_DIR}/intel_simd.h
		${USER-INTEL_SOURCES_DIR}/intel_intrinsics.h)
		${USER-INTEL_SOURCES_DIR}/verlet_lrt_intel.cpp)

		set_property(GLOBAL PROPERTY "USER-INTEL_SOURCES" "${USER-INTEL_SOURCES}")

		# detects styles which have USER-INTEL version
		RegisterStylesExt(${USER-INTEL_SOURCES_DIR} opt USER-INTEL_SOURCES)
		# detect styles which have a USER-INTEL version
		RegisterStylesExt(${USER-INTEL_SOURCES_DIR} intel USER-INTEL_SOURCES)
		RegisterNBinStyle(${USER-INTEL_SOURCES_DIR}/nbin_intel.h)
		RegisterNPairStyle(${USER-INTEL_SOURCES_DIR}/npair_intel.h)
		RegisterFixStyle(${USER-INTEL_SOURCES_DIR}/fix_intel.h)
		RegisterIntegrateStyle(${USER-INTEL_SOURCES_DIR}/verlet_lrt_intel.h)

		get_property(USER-INTEL_SOURCES GLOBAL PROPERTY USER-INTEL_SOURCES)

cmake/Modules/StyleHeaderUtils.cmake

+4 −0

Changes for cmake/Modules/StyleHeaderUtils.cmake: 4 added lines, 0 removed lines.
Original line number	Diff line number	Diff line
		@@ -91,6 +91,10 @@ function(RegisterFixStyle path)
		AddStyleHeader(${path} FIX)
		endfunction(RegisterFixStyle)

		function(RegisterIntegrateStyle path)
		AddStyleHeader(${path} INTEGRATE)
		endfunction(RegisterIntegrateStyle)

		function(RegisterStyles search_path)
		FindStyleHeaders(${search_path} ANGLE_CLASS angle_ ANGLE ) # angle ) # force
		FindStyleHeaders(${search_path} ATOM_CLASS atom_vec_ ATOM_VEC ) # atom ) # atom atom_vec_hybrid

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