Merge branch 'master' into axilrod-teller (929185da) · Commits · 郑智淋 / lammps

README

+11 −4

Original line number	Diff line number	Diff line
		@@ -36,7 +36,14 @@ tools pre- and post-processing tools

		Point your browser at any of these files to get started:

		doc/Manual.html the LAMMPS manual
		doc/Section_intro.html hi-level introduction to LAMMPS
		doc/Section_start.html how to build and use LAMMPS
		doc/Developer.pdf LAMMPS developer guide
		http://lammps.sandia.gov/doc/Manual.html the LAMMPS manual
		http://lammps.sandia.gov/doc/Intro.html hi-level introduction
		http://lammps.sandia.gov/doc/Build.html how to build LAMMPS
		http://lammps.sandia.gov/doc/Run_head.html how to run LAMMPS
		http://lammps.sandia.gov/doc/Developer.pdf LAMMPS developer guide

		You can also create these doc pages locally:

		% cd doc
		% make html # creates HTML pages in doc/html
		% make pdf # creates Manual.pdf and Developer.pdf

cmake/CMakeLists.txt

+148 −52

Original line number	Diff line number	Diff line
		@@ -17,6 +17,32 @@ file(GLOB LIB_SOURCES ${LAMMPS_SOURCE_DIR}/*.cpp)
		file(GLOB LMP_SOURCES ${LAMMPS_SOURCE_DIR}/main.cpp)
		list(REMOVE_ITEM LIB_SOURCES ${LMP_SOURCES})

		# Utility functions
		function(list_to_bulletpoints result)
		list(REMOVE_AT ARGV 0)
		set(temp "")
		foreach(item ${ARGV})
		set(temp "${temp}* ${item}\n")
		endforeach()
		set(${result} "${temp}" PARENT_SCOPE)
		endfunction(list_to_bulletpoints)

		function(validate_option name values)
		string(TOLOWER ${${name}} needle_lower)
		string(TOUPPER ${${name}} needle_upper)
		list(FIND ${values} ${needle_lower} IDX_LOWER)
		list(FIND ${values} ${needle_upper} IDX_UPPER)
		if(${IDX_LOWER} LESS 0 AND ${IDX_UPPER} LESS 0)
		list_to_bulletpoints(POSSIBLE_VALUE_LIST ${${values}})
		message(FATAL_ERROR "\n########################################################################\n"
		"Invalid value '${${name}}' for option ${name}\n"
		"\n"
		"Possible values are:\n"
		"${POSSIBLE_VALUE_LIST}"
		"########################################################################")
		endif()
		endfunction(validate_option)

		# Cmake modules/macros are in a subdirectory to keep this file cleaner
		set(CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/Modules)

		@@ -106,8 +132,6 @@ if(NOT BUILD_EXE AND NOT BUILD_LIB)
		message(FATAL_ERROR "You need to at least enable one of two following options: BUILD_LIB or BUILD_EXE")
		endif()

		option(DEVELOPER_MODE "Enable developer mode" OFF)
		mark_as_advanced(DEVELOPER_MODE)
		option(CMAKE_VERBOSE_MAKEFILE "Generate verbose Makefiles" OFF)
		include(GNUInstallDirs)

		@@ -133,16 +157,22 @@ else()
		list(APPEND LAMMPS_LINK_LIBS mpi_stubs)
		endif()

		set(LAMMPS_SIZE_LIMIT "LAMMPS_SMALLBIG" CACHE STRING "Lammps size limit")
		set_property(CACHE LAMMPS_SIZE_LIMIT PROPERTY STRINGS LAMMPS_SMALLBIG LAMMPS_BIGBIG LAMMPS_SMALLSMALL)
		add_definitions(-D${LAMMPS_SIZE_LIMIT})
		set(LAMMPS_API_DEFINES "${LAMMPS_API_DEFINES} -D${LAMMPS_SIZE_LIMIT}")

		set(LAMMPS_SIZES "smallbig" CACHE STRING "LAMMPS size limit")
		set(LAMMPS_SIZES_VALUES smallbig bigbig smallsmall)
		set_property(CACHE LAMMPS_SIZES PROPERTY STRINGS ${LAMMPS_SIZES_VALUES})
		validate_option(LAMMPS_SIZES LAMMPS_SIZES_VALUES)
		string(TOUPPER ${LAMMPS_SIZES} LAMMPS_SIZES)
		add_definitions(-DLAMMPS_${LAMMPS_SIZES})
		set(LAMMPS_API_DEFINES "${LAMMPS_API_DEFINES} -DLAMMPS_${LAMMPS_SIZES}")

		# posix_memalign is not available on Windows
		if(NOT ${CMAKE_SYSTEM_NAME} STREQUAL "Windows")
		set(LAMMPS_MEMALIGN "64" CACHE STRING "enables the use of the posix_memalign() call instead of malloc() when large chunks or memory are allocated by LAMMPS")
		set(LAMMPS_MEMALIGN "64" CACHE STRING "enables the use of the posix_memalign() call instead of malloc() when large chunks or memory are allocated by LAMMPS. Set to 0 to disable")
		if(NOT ${LAMMPS_MEMALIGN} STREQUAL "0")
		add_definitions(-DLAMMPS_MEMALIGN=${LAMMPS_MEMALIGN})
		endif()
		endif()

		option(LAMMPS_EXCEPTIONS "enable the use of C++ exceptions for error messages (useful for library interface)" OFF)
		if(LAMMPS_EXCEPTIONS)
		@@ -216,10 +246,13 @@ if(PKG_KSPACE)
		if(${FFTW}_FOUND)
		set(FFT "${FFTW}" CACHE STRING "FFT library for KSPACE package")
		else()
		set(FFT "KISSFFT" CACHE STRING "FFT library for KSPACE package")
		set(FFT "KISS" CACHE STRING "FFT library for KSPACE package")
		endif()
		set_property(CACHE FFT PROPERTY STRINGS KISSFFT ${FFTW} MKL)
		if(NOT FFT STREQUAL "KISSFFT")
		set(FFT_VALUES KISS ${FFTW} MKL)
		set_property(CACHE FFT PROPERTY STRINGS ${FFT_VALUES})
		validate_option(FFT FFT_VALUES)
		string(TOUPPER ${FFT} FFT)
		if(NOT FFT STREQUAL "KISS")
		find_package(${FFT} REQUIRED)
		if(NOT FFT STREQUAL "FFTW3F")
		add_definitions(-DFFT_FFTW)
		@@ -228,11 +261,16 @@ if(PKG_KSPACE)
		endif()
		include_directories(${${FFT}_INCLUDE_DIRS})
		list(APPEND LAMMPS_LINK_LIBS ${${FFT}_LIBRARIES})
		else()
		add_definitions(-DFFT_KISS)
		endif()
		set(PACK_OPTIMIZATION "PACK_ARRAY" CACHE STRING "Optimization for FFT")
		set_property(CACHE PACK_OPTIMIZATION PROPERTY STRINGS PACK_ARRAY PACK_POINTER PACK_MEMCPY)
		if(NOT PACK_OPTIMIZATION STREQUAL "PACK_ARRAY")
		add_definitions(-D${PACK_OPTIMIZATION})
		set(FFT_PACK "array" CACHE STRING "Optimization for FFT")
		set(FFT_PACK_VALUES array pointer memcpy)
		set_property(CACHE FFT_PACK PROPERTY STRINGS ${FFT_PACK_VALUES})
		validate_option(FFT_PACK FFT_PACK_VALUES)
		if(NOT FFT_PACK STREQUAL "array")
		string(TOUPPER ${FFT_PACK} FFT_PACK)
		add_definitions(-DFFT_PACK_${FFT_PACK})
		endif()
		endif()

		@@ -310,10 +348,17 @@ if(PKG_VORONOI)
		option(DOWNLOAD_VORO "Download voro++ (instead of using the system's one)" OFF)
		if(DOWNLOAD_VORO)
		include(ExternalProject)

		if(BUILD_SHARED_LIBS)
		set(VORO_BUILD_OPTIONS "CFLAGS=-fPIC")
		else()
		set(VORO_BUILD_OPTIONS)
		endif()

		ExternalProject_Add(voro_build
		URL http://math.lbl.gov/voro++/download/dir/voro++-0.4.6.tar.gz
		URL_MD5 2338b824c3b7b25590e18e8df5d68af9
		CONFIGURE_COMMAND "" BUILD_IN_SOURCE 1 INSTALL_COMMAND ""
		CONFIGURE_COMMAND "" BUILD_COMMAND make ${VORO_BUILD_OPTIONS} BUILD_IN_SOURCE 1 INSTALL_COMMAND ""
		)
		ExternalProject_get_property(voro_build SOURCE_DIR)
		set(VORO_LIBRARIES ${SOURCE_DIR}/src/libvoro++.a)
		@@ -332,6 +377,9 @@ endif()
		if(PKG_LATTE)
		option(DOWNLOAD_LATTE "Download latte (instead of using the system's one)" OFF)
		if(DOWNLOAD_LATTE)
		if (CMAKE_VERSION VERSION_LESS "3.7") # due to SOURCE_SUBDIR
		message(FATAL_ERROR "For downlading LATTE you need at least cmake-3.7")
		endif()
		message(STATUS "LATTE not found - we will build our own")
		include(ExternalProject)
		ExternalProject_Add(latte_build
		@@ -367,8 +415,8 @@ if(PKG_USER-NETCDF)
		endif()

		if(PKG_USER-SMD)
		option(DOWNLOAD_Eigen3 "Download Eigen3 (instead of using the system's one)" OFF)
		if(DOWNLOAD_Eigen3)
		option(DOWNLOAD_EIGEN3 "Download Eigen3 (instead of using the system's one)" OFF)
		if(DOWNLOAD_EIGEN3)
		include(ExternalProject)
		ExternalProject_Add(Eigen3_build
		URL http://bitbucket.org/eigen/eigen/get/3.3.4.tar.gz
		@@ -381,7 +429,7 @@ if(PKG_USER-SMD)
		else()
		find_package(Eigen3)
		if(NOT Eigen3_FOUND)
		message(FATAL_ERROR "Eigen3 not found, help CMake to find it by setting EIGEN3_INCLUDE_DIR, or set DOWNLOAD_Eigen3=ON to download it")
		message(FATAL_ERROR "Eigen3 not found, help CMake to find it by setting EIGEN3_INCLUDE_DIR, or set DOWNLOAD_EIGEN3=ON to download it")
		endif()
		endif()
		include_directories(${EIGEN3_INCLUDE_DIR})
		@@ -434,6 +482,9 @@ if(PKG_MSCG)
		find_package(GSL REQUIRED)
		option(DOWNLOAD_MSCG "Download latte (instead of using the system's one)" OFF)
		if(DOWNLOAD_MSCG)
		if (CMAKE_VERSION VERSION_LESS "3.7") # due to SOURCE_SUBDIR
		message(FATAL_ERROR "For downlading LATTE you need at least cmake-3.7")
		endif()
		include(ExternalProject)
		if(NOT LAPACK_FOUND)
		set(EXTRA_MSCG_OPTS "-DLAPACK_LIBRARIES=${CMAKE_CURRENT_BINARY_DIR}/liblinalg.a")
		@@ -492,12 +543,13 @@ include(CheckLibraryExists)
		if (CMAKE_VERSION VERSION_LESS "3.4")
		enable_language(C) # check_library_exists isn't supported without a c compiler before v3.4
		endif()
		foreach(FUNC sin cos)
		check_library_exists(${MATH_LIBRARIES} ${FUNC} "" FOUND_${FUNC}_${MATH_LIBRARIES})
		if(NOT FOUND_${FUNC}_${MATH_LIBRARIES})
		message(FATAL_ERROR "Could not find needed math function - ${FUNC}")
		endif(NOT FOUND_${FUNC}_${MATH_LIBRARIES})
		endforeach(FUNC)
		# RB: disabled this check because it breaks with KOKKOS CUDA enabled
		#foreach(FUNC sin cos)
		# check_library_exists(${MATH_LIBRARIES} ${FUNC} "" FOUND_${FUNC}_${MATH_LIBRARIES})
		# if(NOT FOUND_${FUNC}_${MATH_LIBRARIES})
		# message(FATAL_ERROR "Could not find needed math function - ${FUNC}")
		# endif(NOT FOUND_${FUNC}_${MATH_LIBRARIES})
		#endforeach(FUNC)
		list(APPEND LAMMPS_LINK_LIBS ${MATH_LIBRARIES})

		######################################
		@@ -685,6 +737,11 @@ if(PKG_KOKKOS)
		${KOKKOS_PKG_SOURCES_DIR}/npair_kokkos.cpp
		${KOKKOS_PKG_SOURCES_DIR}/domain_kokkos.cpp
		${KOKKOS_PKG_SOURCES_DIR}/modify_kokkos.cpp)

		if(PKG_KSPACE)
		list(APPEND KOKKOS_PKG_SOURCES ${KOKKOS_PKG_SOURCES_DIR}/gridcomm_kokkos.cpp)
		endif()

		set_property(GLOBAL PROPERTY "KOKKOS_PKG_SOURCES" "${KOKKOS_PKG_SOURCES}")

		# detects styles which have KOKKOS version
		@@ -722,33 +779,55 @@ if(PKG_OPT)
		endif()

		if(PKG_USER-INTEL)
		if(NOT DEVELOPER_MODE)
		find_package(TBB REQUIRED)
		find_package(MKL REQUIRED)

		if(NOT CMAKE_CXX_COMPILER_ID STREQUAL "Intel")
		message(FATAL_ERROR "USER-INTEL is only useful together with intel compiler")
		endif()

		if(CMAKE_CXX_COMPILER_VERSION VERSION_LESS 16)
		message(FATAL_ERROR "USER-INTEL is needed at least 2016 intel compiler, found ${CMAKE_CXX_COMPILER_VERSION}")
		endif()

		if(NOT BUILD_OMP)
		message(FATAL_ERROR "USER-INTEL requires OpenMP")
		endif()
		option(INJECT_KNL_FLAG "Inject flags for KNL build" OFF)
		if(INJECT_KNL_FLAG)
		set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -xMIC-AVX512")

		if(NOT ${LAMMPS_MEMALIGN} STREQUAL "64")
		message(FATAL_ERROR "USER-INTEL is only useful with LAMMPS_MEMALIGN=64")
		endif()
		option(INJECT_INTEL_FLAG "Inject OMG fast flags for USER-INTEL" ON)
		if(INJECT_INTEL_FLAG AND CMAKE_CXX_COMPILER_ID STREQUAL "Intel")

		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(INTEL_ARCH STREQUAL "KNL")
		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 ${MIC_OPTIONS})
		add_definitions(-DLMP_INTEL_OFFLOAD)
		else()
		if(CMAKE_CXX_COMPILER_VERSION VERSION_EQUAL 17.3 OR CMAKE_CXX_COMPILER_VERSION VERSION_EQUAL 17.4)
		set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -xCOMMON-AVX512")
		else()
		set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -xHost")
		endif()
		include(CheckCXXCompilerFlag)
		foreach(_FLAG -qopenmp -qno-offload -fno-alias -ansi-alias -restrict -DLMP_INTEL_USELRT -DLMP_USE_MKL_RNG -O2 "-fp-model fast=2" -no-prec-div -qoverride-limits -qopt-zmm-usage=high)
		foreach(_FLAG -O2 -fp-model fast=2 -no-prec-div -qoverride-limits -qopt-zmm-usage=high -qno-offload -fno-alias -ansi-alias -restrict)
		check_cxx_compiler_flag("${__FLAG}" COMPILER_SUPPORTS${_FLAG})
		if(COMPILER_SUPPORTS${_FLAG})
		set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${_FLAG}")
		add_compile_options(${_FLAG})
		endif()
		endforeach()
		endif()

		add_definitions(-DLMP_INTEL_USELRT -DLMP_USE_MKL_RNG)

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

		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
		@@ -781,11 +860,25 @@ if(PKG_GPU)
		${GPU_SOURCES_DIR}/fix_gpu.h
		${GPU_SOURCES_DIR}/fix_gpu.cpp)

		set(GPU_API "OpenCL" CACHE STRING "API used by GPU package")
		set_property(CACHE GPU_API PROPERTY STRINGS OpenCL CUDA)
		set(GPU_API "opencl" CACHE STRING "API used by GPU package")
		set(GPU_API_VALUES opencl cuda)
		set_property(CACHE GPU_API PROPERTY STRINGS ${GPU_API_VALUES})
		validate_option(GPU_API GPU_API_VALUES)
		string(TOUPPER ${GPU_API} GPU_API)

		set(GPU_PREC "SINGLE_DOUBLE" CACHE STRING "LAMMPS GPU precision size")
		set_property(CACHE GPU_PREC PROPERTY STRINGS SINGLE_DOUBLE SINGLE_SINGLE DOUBLE_DOUBLE)
		set(GPU_PREC "mixed" CACHE STRING "LAMMPS GPU precision")
		set(GPU_PREC_VALUES double mixed single)
		set_property(CACHE GPU_PREC PROPERTY STRINGS ${GPU_PREC_VALUES})
		validate_option(GPU_PREC GPU_PREC_VALUES)
		string(TOUPPER ${GPU_PREC} GPU_PREC)

		if(GPU_PREC STREQUAL "DOUBLE")
		set(GPU_PREC_SETTING "DOUBLE_DOUBLE")
		elseif(GPU_PREC STREQUAL "MIXED")
		set(GPU_PREC_SETTING "SINGLE_DOUBLE")
		elseif(GPU_PREC STREQUAL "SINGLE")
		set(GPU_PREC_SETTING "SINGLE_SINGLE")
		endif()

		file(GLOB GPU_LIB_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/gpu/*.cpp)
		file(MAKE_DIRECTORY ${LAMMPS_LIB_BINARY_DIR}/gpu)
		@@ -812,10 +905,10 @@ if(PKG_GPU)
		endif()

		cuda_compile_cubin(GPU_GEN_OBJS ${GPU_LIB_CU} OPTIONS
		-DUNIX -O3 -Xptxas -v --use_fast_math -DNV_KERNEL -DUCL_CUDADR -arch=${GPU_ARCH} -D_${GPU_PREC})
		-DUNIX -O3 -Xptxas -v --use_fast_math -DNV_KERNEL -DUCL_CUDADR -arch=${GPU_ARCH} -D_${GPU_PREC_SETTING})

		cuda_compile(GPU_OBJS ${GPU_LIB_CUDPP_CU} OPTIONS $<$<BOOL:${BUILD_SHARED_LIBS}>:-Xcompiler=-fPIC>
		-DUNIX -O3 -Xptxas -v --use_fast_math -DUCL_CUDADR -arch=${GPU_ARCH} -D_${GPU_PREC})
		-DUNIX -O3 -Xptxas -v --use_fast_math -DUCL_CUDADR -arch=${GPU_ARCH} -D_${GPU_PREC_SETTING})

		foreach(CU_OBJ ${GPU_GEN_OBJS})
		get_filename_component(CU_NAME ${CU_OBJ} NAME_WE)
		@@ -832,7 +925,7 @@ if(PKG_GPU)
		add_library(gpu STATIC ${GPU_LIB_SOURCES} ${GPU_LIB_CUDPP_SOURCES} ${GPU_OBJS})
		target_link_libraries(gpu ${CUDA_LIBRARIES} ${CUDA_CUDA_LIBRARY})
		target_include_directories(gpu PRIVATE ${LAMMPS_LIB_BINARY_DIR}/gpu ${CUDA_INCLUDE_DIRS})
		target_compile_definitions(gpu PRIVATE -D_${GPU_PREC} -DMPI_GERYON -DUCL_NO_EXIT)
		target_compile_definitions(gpu PRIVATE -D_${GPU_PREC_SETTING} -DMPI_GERYON -DUCL_NO_EXIT)
		if(CUDPP_OPT)
		target_include_directories(gpu PRIVATE ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini)
		target_compile_definitions(gpu PRIVATE -DUSE_CUDPP)
		@@ -846,10 +939,13 @@ if(PKG_GPU)
		target_include_directories(nvc_get_devices PRIVATE ${CUDA_INCLUDE_DIRS})


		elseif(GPU_API STREQUAL "OpenCL")
		elseif(GPU_API STREQUAL "OPENCL")
		find_package(OpenCL REQUIRED)
		set(OCL_TUNE "GENERIC" CACHE STRING "OpenCL Device Tuning")
		set_property(CACHE OCL_TUNE PROPERTY STRINGS INTEL FERMI KEPLER CYPRESS GENERIC)
		set(OCL_TUNE "generic" CACHE STRING "OpenCL Device Tuning")
		set(OCL_TUNE_VALUES intel fermi kepler cypress generic)
		set_property(CACHE OCL_TUNE PROPERTY STRINGS ${OCL_TUNE_VALUES})
		validate_option(OCL_TUNE OCL_TUNE_VALUES)
		string(TOUPPER ${OCL_TUNE} OCL_TUNE)

		include(OpenCLUtils)
		set(OCL_COMMON_HEADERS ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_preprocessor.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_aux_fun1.h)
		@@ -871,7 +967,7 @@ if(PKG_GPU)
		add_library(gpu STATIC ${GPU_LIB_SOURCES})
		target_link_libraries(gpu ${OpenCL_LIBRARIES})
		target_include_directories(gpu PRIVATE ${CMAKE_CURRENT_BINARY_DIR}/gpu ${OpenCL_INCLUDE_DIRS})
		target_compile_definitions(gpu PRIVATE -D_${GPU_PREC} -D${OCL_TUNE}_OCL -DMPI_GERYON -DUCL_NO_EXIT)
		target_compile_definitions(gpu PRIVATE -D_${GPU_PREC_SETTING} -D${OCL_TUNE}_OCL -DMPI_GERYON -DUCL_NO_EXIT)
		target_compile_definitions(gpu PRIVATE -DUSE_OPENCL)

		list(APPEND LAMMPS_LINK_LIBS gpu)
		@@ -1124,7 +1220,7 @@ if(PKG_GPU)
		message(STATUS "GPU Api: ${GPU_API}")
		if(GPU_API STREQUAL "CUDA")
		message(STATUS "GPU Arch: ${GPU_ARCH}")
		elseif(GPU_API STREQUAL "OpenCL")
		elseif(GPU_API STREQUAL "OPENCL")
		message(STATUS "OCL Tune: ${OCL_TUNE}")
		endif()
		message(STATUS "GPU Precision: ${GPU_PREC}")

cmake/Modules/FindQUIP.cmake

+2 −2

Original line number	Diff line number	Diff line
		# - Find quip
		# Find the native QUIP libraries.
		#
		# QUIP_LIBRARIES - List of libraries when using fftw3.
		# QUIP_FOUND - True if fftw3 found.
		# QUIP_LIBRARIES - List of libraries of the QUIP package
		# QUIP_FOUND - True if QUIP library was found.
		#

		find_library(QUIP_LIBRARY NAMES quip)

cmake/Modules/FindTBB.cmake

0 → 100644

+46 −0

Original line number	Diff line number	Diff line
		# - Find parts of TBB
		# Find the native TBB headers and libraries.
		#
		# TBB_INCLUDE_DIRS - where to find tbb.h, etc.
		# TBB_LIBRARIES - List of libraries when using tbb.
		# TBB_FOUND - True if tbb found.
		#

		########################################################
		# TBB

		# TODO use more generic FindTBB

		find_path(TBB_INCLUDE_DIR NAMES tbb/tbb.h PATHS $ENV{TBBROOT}/include)
		find_library(TBB_LIBRARY NAMES tbb PATHS $ENV{TBBROOT}/lib/intel64/gcc4.7
		$ENV{TBBROOT}/lib/intel64/gcc4.4
		$ENV{TBBROOT}/lib/intel64/gcc4.1)
		set(TBB_LIBRARIES ${TBB_LIBRARY})
		set(TBB_INCLUDE_DIRS ${TBB_INCLUDE_DIR})

		include(FindPackageHandleStandardArgs)
		# handle the QUIETLY and REQUIRED arguments and set TBB_FOUND to TRUE
		# if all listed variables are TRUE

		find_package_handle_standard_args(TBB DEFAULT_MSG TBB_LIBRARY TBB_INCLUDE_DIR)

		mark_as_advanced(TBB_INCLUDE_DIR TBB_LIBRARY )

		########################################################
		# TBB Malloc

		find_path(TBB_MALLOC_INCLUDE_DIR NAMES tbb/tbb.h PATHS $ENV{TBBROOT}/include)
		find_library(TBB_MALLOC_LIBRARY NAMES tbbmalloc PATHS $ENV{TBBROOT}/lib/intel64/gcc4.7
		$ENV{TBBROOT}/lib/intel64/gcc4.4
		$ENV{TBBROOT}/lib/intel64/gcc4.1)

		set(TBB_MALLOC_LIBRARIES ${TBB_MALLOC_LIBRARY})
		set(TBB_MALLOC_INCLUDE_DIRS ${TBB_MALLOC_INCLUDE_DIR})

		include(FindPackageHandleStandardArgs)
		# handle the QUIETLY and REQUIRED arguments and set TBB_MALLOC_FOUND to TRUE
		# if all listed variables are TRUE

		find_package_handle_standard_args(TBB_MALLOC DEFAULT_MSG TBB_MALLOC_LIBRARY TBB_MALLOC_INCLUDE_DIR)

		mark_as_advanced(TBB_MALLOC_INCLUDE_DIR TBB_MALLOC_LIBRARY )

cmake/README.md

+115 −27

Original line number	Diff line number	Diff line
		@@ -62,7 +62,7 @@ should get you started.
		git clone https://github.com/lammps/lammps.git
		mkdir lammps/build
		cd lammps/build
		cmake ../cmake [-DOPTION_A=VALUE_A -DOPTION_B=VALUE_B ...]
		cmake [-D OPTION_A=VALUE_A -D OPTION_B=VALUE_B ...] ../cmake
		make
		```

		@@ -174,7 +174,7 @@ presets can be found in the `cmake/presets` folder.
		# build LAMMPS with all "standard" packages which don't use libraries and enable GPU package
		mkdir build
		cd build
		cmake -C ../cmake/presets/std_nolib.cmake ../cmake -DPKG_GPU=on
		cmake -C ../cmake/presets/std_nolib.cmake -D PKG_GPU=on ../cmake
		```

		# Reference
		@@ -265,6 +265,26 @@ cmake -C ../cmake/presets/std_nolib.cmake ../cmake -DPKG_GPU=on
		</dl>
		</td>
		</tr>
		<tr>
		<td><code>BUILD_LIB</code></td>
		<td>control whether to build LAMMPS as a library</td>
		<td>
		<dl>
		<dt><code>off</code> (default)</dt>
		<dt><code>on</code></dt>
		</dl>
		</td>
		</tr>
		<tr>
		<td><code>BUILD_EXE</code></td>
		<td>control whether to build LAMMPS executable</td>
		<td>
		<dl>
		<dt><code>on</code> (default)</dt>
		<dt><code>off</code></dt>
		</dl>
		</td>
		</tr>
		<tr>
		<td><code>BUILD_SHARED_LIBS</code></td>
		<td>control whether to build LAMMPS as a shared-library</td>
		@@ -315,8 +335,8 @@ cmake -C ../cmake/presets/std_nolib.cmake ../cmake -DPKG_GPU=on
		`mpicxx` in your path and use this MPI implementation.</td>
		<td>
		<dl>
		<dt><code>off</code> (default)</dt>
		<dt><code>on</code></dt>
		<dt><code>on</code> (default, if found)</dt>
		<dt><code>off</code></dt>
		</dl>
		</td>
		</tr>
		@@ -325,8 +345,8 @@ cmake -C ../cmake/presets/std_nolib.cmake ../cmake -DPKG_GPU=on
		<td>control whether to build LAMMPS with OpenMP support.</td>
		<td>
		<dl>
		<dt><code>off</code> (default)</dt>
		<dt><code>on</code></dt>
		<dt><code>on</code> (default, if found)</dt>
		<dt><code>off</code></dt>
		</dl>
		</td>
		</tr>
		@@ -1271,7 +1291,7 @@ providing the identical features and USER interface.</strong></p>
		</td>
		<td>
		<dl>
		<dt><code>KISSFFT</code></dt>
		<dt><code>KISS</code></dt>
		<dt><code>FFTW3</code></dt>
		<dt><code>FFTW2</code></dt>
		<dt><code>MKL</code></dt>
		@@ -1279,13 +1299,13 @@ providing the identical features and USER interface.</strong></p>
		</td>
		</tr>
		<tr>
		<td><code>PACK_ARRAY</code></td>
		<td><code>FFT_PACK</code></td>
		<td>Optimization for FFT</td>
		<td>
		<dl>
		<dt><code>PACK_ARRAY</code></dt>
		<dt><code>PACK_POINTER</code></dt>
		<dt><code>PACK_MEMCPY</code></dt>
		<dt><code>array (default)</code></dt>
		<dt><code>pointer</code></dt>
		<dt><code>memcpy</code></dt>
		</dl>
		</td>
		</tr>
		@@ -1377,6 +1397,29 @@ TODO

		### PYTHON Package

		### USER-INTEL Package

		<table>
		<thead>
		<tr>
		<th>Option</th>
		<th>Description</th>
		<th>Values</th>
		</tr>
		</thead>
		<tbody>
		<tr>
		<td><code>INTEL_ARCH</code></td>
		<td>Target architecture for USER-INTEL package</td>
		<td>
		<dl>
		<dt><code>cpu</code> (default)</dt>
		<dt><code>knl</code></dt>
		</dl>
		</td>
		</tr>
		</tbody>
		</table>

		### GPU Package
		The GPU package builds a support library which can either use OpenCL or CUDA as
		@@ -1396,8 +1439,8 @@ target API.
		<td>API used by GPU package</td>
		<td>
		<dl>
		<dt><code>OpenCL</code> (default)</dt>
		<dt><code>CUDA</code></dt>
		<dt><code>opencl</code> (default)</dt>
		<dt><code>cuda</code></dt>
		</dl>
		</td>
		</tr>
		@@ -1406,9 +1449,9 @@ target API.
		<td>Precision size used by GPU package kernels</td>
		<td>
		<dl>
		<dt><code>SINGLE_DOUBLE</code></dt>
		<dt><code>SINGLE_SINGLE</code></dt>
		<dt><code>DOUBLE_DOUBLE</code></dt>
		<dt><code>mixed</code> (default)</dt>
		<dt><code>single</code></dt>
		<dt><code>double</code></dt>
		</dl>
		</td>
		</tr>
		@@ -1417,12 +1460,12 @@ target API.
		<td>Tuning target for OpenCL driver code</td>
		<td>
		<dl>
		<dt><code>GENERIC</code> (default)</dt>
		<dt><code>INTEL</code> (Intel CPU)</dt>
		<dt><code>PHI</code> (Intel Xeon Phi)</dt>
		<dt><code>FERMI</code> (NVIDIA)</dt>
		<dt><code>KEPLER</code> (NVIDIA)</dt>
		<dt><code>CYPRESS</code> (AMD)</dt>
		<dt><code>generic</code> (default)</dt>
		<dt><code>intel</code> (Intel CPU)</dt>
		<dt><code>phi</code> (Intel Xeon Phi)</dt>
		<dt><code>fermi</code> (NVIDIA)</dt>
		<dt><code>kepler</code> (NVIDIA)</dt>
		<dt><code>cypress</code> (AMD)</dt>
		</dl>
		</td>
		</tr>
		@@ -1517,6 +1560,16 @@ Requires a Eigen3 installation
		</tr>
		</thead>
		<tbody>
		<tr>
		<td><code>WITH_JPEG</code></td>
		<td>Enables/Disable JPEG support in LAMMPS</td>
		<td>
		<dl>
		<dt><code>yes</code> (default, if found)</dt>
		<dt><code>no</code></dt>
		</dl>
		</td>
		</tr>
		<tr>
		<td><code>JPEG_INCLUDE_DIR</code></td>
		<td></td>
		@@ -1544,6 +1597,16 @@ Requires a Eigen3 installation
		</tr>
		</thead>
		<tbody>
		<tr>
		<td><code>WITH_PNG</code></td>
		<td>Enables/Disable PNG support in LAMMPS</td>
		<td>
		<dl>
		<dt><code>yes</code> (default, if found)</dt>
		<dt><code>no</code></dt>
		</dl>
		</td>
		</tr>
		<tr>
		<td><code>PNG_INCLUDE_DIR</code></td>
		<td></td>
		@@ -1572,6 +1635,16 @@ requires `gzip` to be in your `PATH`
		</tr>
		</thead>
		<tbody>
		<tr>
		<td><code>WITH_GZIP</code></td>
		<td>Enables/Disable GZIP support in LAMMPS</td>
		<td>
		<dl>
		<dt><code>yes</code> (default, if found)</dt>
		<dt><code>no</code></dt>
		</dl>
		</td>
		</tr>
		<tr>
		<td><code>GZIP_EXECUTABLE</code></td>
		<td></td>
		@@ -1594,6 +1667,16 @@ requires `ffmpeg` to be in your `PATH`
		</tr>
		</thead>
		<tbody>
		<tr>
		<td><code>WITH_FFMPEG</code></td>
		<td>Enables/Disable FFMPEG support in LAMMPS</td>
		<td>
		<dl>
		<dt><code>yes</code> (default, if found)</dt>
		<dt><code>no</code></dt>
		</dl>
		</td>
		</tr>
		<tr>
		<td><code>FFMPEG_EXECUTABLE</code></td>
		<td></td>
		@@ -1606,8 +1689,13 @@ requires `ffmpeg` to be in your `PATH`

		## Compilers

		By default, `cmake` will use your environment C/C++/Fortran compilers for a build. It uses the `CC`, `CXX` and `FC` environment variables to detect which compilers should be used. However, these values
		will be cached after the first run of `cmake`. Subsequent runs of `cmake` will ignore changes in these environment variables. To ensure the correct values are used you avoid the cache by setting the `CMAKE_C_COMPILER`, `CMAKE_CXX_COMPILER`, `CMAKE_Fortran_COMPILER` options directly.
		By default, `cmake` will use your environment C/C++/Fortran compilers for a
		build. It uses the `CC`, `CXX` and `FC` environment variables to detect which
		compilers should be used. However, these values will be cached after the first
		run of `cmake`. Subsequent runs of `cmake` will ignore changes in these
		environment variables. To ensure the correct values are used you avoid the
		cache by setting the `CMAKE_C_COMPILER`, `CMAKE_CXX_COMPILER`,
		`CMAKE_Fortran_COMPILER` options directly.

		<table>
		<thead>
		@@ -1643,20 +1731,20 @@ will be cached after the first run of `cmake`. Subsequent runs of `cmake` will i
		### Building with GNU Compilers

		```bash
		cmake ../cmake -DCMAKE_C_COMPILER=gcc -DCMAKE_CXX_COMPILER=g++ -DCMAKE_Fortran_COMPILER=gfortran
		cmake -D CMAKE_C_COMPILER=gcc -D CMAKE_CXX_COMPILER=g++ -D CMAKE_Fortran_COMPILER=gfortran ../cmake
		```

		### Building with Intel Compilers

		```bash
		cmake ../cmake -DCMAKE_C_COMPILER=icc -DCMAKE_CXX_COMPILER=icpc -DCMAKE_Fortran_COMPILER=ifort
		cmake -D CMAKE_C_COMPILER=icc -D CMAKE_CXX_COMPILER=icpc -D CMAKE_Fortran_COMPILER=ifort ../cmake
		```


		### Building with LLVM/Clang Compilers

		```bash
		cmake ../cmake -DCMAKE_C_COMPILER=clang -DCMAKE_CXX_COMPILER=clang++ -DCMAKE_Fortran_COMPILER=flang
		cmake -D CMAKE_C_COMPILER=clang -D CMAKE_CXX_COMPILER=clang++ -D CMAKE_Fortran_COMPILER=flang ../cmake
		```

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