Merge branch 'master' into restart-consistency (42cff927) · Commits · 郑智淋 / lammps

cmake/CMakeLists.txt

+19 −21

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()

		########################################################################
		@@ -347,6 +340,11 @@ if(${CMAKE_SYSTEM_NAME} STREQUAL "Windows")
		list(APPEND LAMMPS_LINK_LIBS -lwsock32 -lpsapi)
		endif()

		set(CMAKE_TUNE_FLAGS "${CMAKE_TUNE_DEFAULT}" CACHE STRING "Compiler specific optimization or instrumentation")
		set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${CMAKE_TUNE_FLAGS}")
		if(CMAKE_Fortran_FLAGS)
		set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} ${CMAKE_TUNE_FLAGS}")
		endif()
		########################################################################
		# Basic system tests (standard libraries, headers, functions, types) #
		########################################################################

cmake/Modules/Packages/USER-INTEL.cmake

+0 −5

Original line number	Diff line number	Diff line
		@@ -74,11 +74,6 @@ if(PKG_USER-INTEL)
		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 "${CMAKE_CXX_FLAGS} -xCOMMON-AVX512")
		else()
		set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -xHost")
		endif()
		include(CheckCXXCompilerFlag)
		foreach(_FLAG -O2 -fp-model fast=2 -no-prec-div -qoverride-limits -qopt-zmm-usage=high -qno-offload -fno-alias -ansi-alias -restrict)
		check_cxx_compiler_flag("${__FLAG}" COMPILER_SUPPORTS${_FLAG})

cmake/presets/clang.cmake

+1 −1

Original line number	Diff line number	Diff line
		@@ -13,5 +13,5 @@ set(OpenMP_C_LIB_NAMES "omp" CACHE STRING "" FORCE)
		set(OpenMP_CXX "clang++" CACHE STRING "" FORCE)
		set(OpenMP_CXX_FLAGS "-fopenmp" CACHE STRING "" FORCE)
		set(OpenMP_CXX_LIB_NAMES "omp" CACHE STRING "" FORCE)
		set(OpenMP_omp_LIBRARY "/usr/lib64/libomp.so" CACHE PATH "" FORCE)
		set(OpenMP_omp_LIBRARY "libomp.so" CACHE PATH "" FORCE)

cmake/presets/intel.cmake

0 → 100644

+17 −0

Original line number	Diff line number	Diff line
		# preset that will enable clang/clang++ with support for MPI and OpenMP (on Linux boxes)

		set(CMAKE_CXX_COMPILER "icpc" CACHE STRING "" FORCE)
		set(CMAKE_C_COMPILER "icc" CACHE STRING "" FORCE)
		set(CMAKE_CXX_FLAGS "-O3 -DNDEBG" CACHE STRING "" FORCE)
		set(MPI_CXX "icpc" CACHE STRING "" FORCE)
		set(MPI_CXX_COMPILER "mpicxx" CACHE STRING "" FORCE)
		unset(HAVE_OMP_H_INCLUDE CACHE)

		set(OpenMP_C "icc" CACHE STRING "" FORCE)
		set(OpenMP_C_FLAGS "-qopenmp" CACHE STRING "" FORCE)
		set(OpenMP_C_LIB_NAMES "omp" CACHE STRING "" FORCE)
		set(OpenMP_CXX "icpc" CACHE STRING "" FORCE)
		set(OpenMP_CXX_FLAGS "-qopenmp" CACHE STRING "" FORCE)
		set(OpenMP_CXX_LIB_NAMES "omp" CACHE STRING "" FORCE)
		set(OpenMP_omp_LIBRARY "libiomp5.so" CACHE PATH "" FORCE)

cmake/presets/most.cmake

+2 −0

Original line number	Diff line number	Diff line
		@@ -13,3 +13,5 @@ set(ALL_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL
		foreach(PKG ${ALL_PACKAGES})
		set(PKG_${PKG} ON CACHE BOOL "" FORCE)
		endforeach()

		set(BUILD_TOOLS ON CACHE BOOL "" FORCE)

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