Merge pull request #13 from lammps/master (1a5144bf) · Commits · 郑智淋 / lammps

cmake/CMakeLists.txt

+189 −83

Original line number	Diff line number	Diff line
		@@ -4,7 +4,7 @@
		# Created by Christoph Junghans and Richard Berger
		cmake_minimum_required(VERSION 3.1)

		project(lammps)
		project(lammps LANGUAGES CXX)
		set(SOVERSION 0)
		set(LAMMPS_SOURCE_DIR ${CMAKE_CURRENT_SOURCE_DIR}/../src)
		set(LAMMPS_LIB_SOURCE_DIR ${CMAKE_CURRENT_SOURCE_DIR}/../lib)
		@@ -23,13 +23,21 @@ if(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_CXX_FLAGS)
		set(CMAKE_BUILD_TYPE Release CACHE STRING "Choose the type of build, options are: None Debug Release RelWithDebInfo MinSizeRel." FORCE)
		endif(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_CXX_FLAGS)

		# remove any style headers in the src dir
		file(GLOB SRC_STYLE_FILES ${LAMMPS_SOURCE_DIR}/style_*.h)
		if(SRC_STYLE_FILES)
		file(REMOVE ${SRC_STYLE_FILES})
		file(GLOB SRC_FILES ${LAMMPS_SOURCE_DIR}/*.cpp)
		list(SORT SRC_FILES)
		# check for files installed by make-based buildsystem
		# only run this time consuming check if there are new files
		if(NOT SRC_FILES STREQUAL SRC_FILES_CACHED)
		file(GLOB SRC_PKG_FILES ${LAMMPS_SOURCE_DIR}//.cpp)
		message(STATUS "Running check for installed package (this might take a while)")
		foreach(_SRC SRC_PKG_FILES)
		get_filename_component(FILENAME "${_SRC}" NAME)
		if(EXISTS ${LAMMPS_SOURCE_DIR}/${FILENAME})
		message(FATAL_ERROR "Found packages installed by the make-based buildsystem, please run 'make -C ${LAMMPS_SOURCE_DIR} no-all purge'")
		endif()
		endforeach()
		set(SRC_FILES_CACHED "${SRC_FILES}" CACHE INTERNAL "List of file in LAMMPS_SOURCE_DIR" FORCE)
		endif()

		enable_language(CXX)

		######################################################################
		# compiler tests
		@@ -53,16 +61,19 @@ include(GNUInstallDirs)
		set(LAMMPS_LINK_LIBS)
		set(LAMMPS_DEPS)
		set(LAMMPS_API_DEFINES)
		option(ENABLE_MPI "Build MPI version" OFF)
		if(ENABLE_MPI)

		find_package(MPI QUIET)
		option(BUILD_MPI "Build MPI version" ${MPI_FOUND})
		if(BUILD_MPI)
		find_package(MPI REQUIRED)
		include_directories(${MPI_C_INCLUDE_PATH})
		include_directories(${MPI_CXX_INCLUDE_PATH})
		list(APPEND LAMMPS_LINK_LIBS ${MPI_CXX_LIBRARIES})
		option(LAMMPS_LONGLONG_TO_LONG "Workaround if your system or MPI version does not recognize 'long long' data types" OFF)
		if(LAMMPS_LONGLONG_TO_LONG)
		add_definitions(-DLAMMPS_LONGLONG_TO_LONG)
		endif()
		else()
		enable_language(C)
		file(GLOB MPI_SOURCES ${LAMMPS_SOURCE_DIR}/STUBS/mpi.c)
		add_library(mpi_stubs STATIC ${MPI_SOURCES})
		include_directories(${LAMMPS_SOURCE_DIR}/STUBS)
		@@ -108,14 +119,14 @@ set(OTHER_PACKAGES KIM PYTHON MSCG MPIIO VORONOI POEMS LATTE
		USER-SMTBQ USER-SPH USER-TALLY USER-UEF USER-VTK USER-QUIP USER-QMMM)
		set(ACCEL_PACKAGES USER-OMP KOKKOS OPT USER-INTEL GPU)
		foreach(PKG ${DEFAULT_PACKAGES})
		option(ENABLE_${PKG} "Build ${PKG} Package" ${ENABLE_ALL})
		option(PKG_${PKG} "Build ${PKG} Package" ${ENABLE_ALL})
		endforeach()
		foreach(PKG ${ACCEL_PACKAGES} ${OTHER_PACKAGES})
		option(ENABLE_${PKG} "Build ${PKG} Package" OFF)
		option(PKG_${PKG} "Build ${PKG} Package" OFF)
		endforeach()

		macro(pkg_depends PKG1 PKG2)
		if(ENABLE_${PKG1} AND NOT ENABLE_${PKG2})
		if(PKG_${PKG1} AND NOT PKG_${PKG2})
		message(FATAL_ERROR "${PKG1} package needs LAMMPS to be build with ${PKG2}")
		endif()
		endmacro()
		@@ -131,31 +142,50 @@ pkg_depends(USER-PHONON KSPACE)
		######################################################
		# packages with special compiler needs or external libs
		######################################################
		if(ENABLE_REAX OR ENABLE_MEAM OR ENABLE_USER-QUIP OR ENABLE_USER-QMMM OR ENABLE_LATTE)
		if(PKG_REAX OR PKG_MEAM OR PKG_USER-QUIP OR PKG_USER-QMMM OR PKG_LATTE)
		enable_language(Fortran)
		include(CheckFortranCompilerFlag)
		check_Fortran_compiler_flag("-fno-second-underscore" FC_HAS_NO_SECOND_UNDERSCORE)
		endif()

		if(ENABLE_KOKKOS OR ENABLE_MSCG)
		if(PKG_MEAM)
		enable_language(C)
		endif()

		if(PKG_KOKKOS OR PKG_MSCG)
		# starting with CMake 3.1 this is all you have to do to enforce C++11
		set(CMAKE_CXX_STANDARD 11) # C++11...
		set(CMAKE_CXX_STANDARD_REQUIRED ON) #...is required...
		set(CMAKE_CXX_EXTENSIONS OFF) #...without compiler extensions like gnu++11
		endif()

		if(ENABLE_USER-OMP OR ENABLE_KOKKOS OR ENABLE_USER-INTEL)
		find_package(OpenMP QUIET)
		option(BUILD_OMP "Build with OpenMP support" ${OpenMP_FOUND})
		if(BUILD_OMP OR PKG_USER-OMP OR PKG_KOKKOS OR PKG_USER-INTEL)
		find_package(OpenMP REQUIRED)
		set (CMAKE_C_FLAGS "${CMAKE_C_FLAGS} ${OpenMP_C_FLAGS}")
		set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${OpenMP_CXX_FLAGS}")
		endif()

		if(ENABLE_KSPACE)
		if(PKG_KSPACE)
		option(FFT_SINGLE "Use single precision FFT instead of double" OFF)
		set(FFTW "FFTW3")
		if(FFT_SINGLE)
		set(FFTW "FFTW3F")
		add_definitions(-DFFT_SINGLE)
		endif()
		find_package(${FFTW} QUIET)
		if(${FFTW}_FOUND)
		set(FFT "${FFTW}" CACHE STRING "FFT library for KSPACE package")
		else()
		set(FFT "KISSFFT" CACHE STRING "FFT library for KSPACE package")
		set_property(CACHE FFT PROPERTY STRINGS KISSFFT FFTW3 MKL FFTW2)
		endif()
		set_property(CACHE FFT PROPERTY STRINGS KISSFFT ${FFTW} MKL)
		if(NOT FFT STREQUAL "KISSFFT")
		find_package(${FFT} REQUIRED)
		if(NOT FFT STREQUAL "FFTW3F")
		add_definitions(-DFFT_FFTW)
		else()
		add_definitions(-DFFT_${FFT})
		endif()
		include_directories(${${FFT}_INCLUDE_DIRS})
		list(APPEND LAMMPS_LINK_LIBS ${${FFT}_LIBRARIES})
		endif()
		@@ -166,22 +196,17 @@ if(ENABLE_KSPACE)
		endif()
		endif()

		if(ENABLE_MSCG OR ENABLE_USER-ATC OR ENABLE_USER-AWPMD OR ENABLE_USER-QUIP OR ENABLE_LATTE)
		if(PKG_MSCG OR PKG_USER-ATC OR PKG_USER-AWPMD OR PKG_USER-QUIP OR PKG_LATTE)
		find_package(LAPACK)
		if(NOT LAPACK_FOUND)
		enable_language(Fortran)
		file(GLOB LAPACK_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/linalg/*.f)
		add_library(linalg STATIC ${LAPACK_SOURCES})
		include(CheckFortranCompilerFlag)
		check_Fortran_compiler_flag("-fno-second-underscore" FC_HAS_NO_SECOND_UNDERSCORE)
		if(FC_HAS_NO_SECOND_UNDERSCORE)
		target_compile_options(linalg PRIVATE -fno-second-underscore)
		endif()
		set(LAPACK_LIBRARIES linalg)
		endif()
		endif()

		if(ENABLE_PYTHON)
		if(PKG_PYTHON)
		find_package(PythonInterp REQUIRED)
		find_package(PythonLibs REQUIRED)
		add_definitions(-DLMP_PYTHON)
		@@ -197,16 +222,25 @@ if(ENABLE_PYTHON)
		endif()
		endif()

		find_package(JPEG)
		if(JPEG_FOUND)
		find_package(JPEG QUIET)
		option(WITH_JPEG "Enable JPEG support" ${JPEG_FOUND})
		if(WITH_JPEG)
		find_package(JPEG REQUIRED)
		add_definitions(-DLAMMPS_JPEG)
		include_directories(${JPEG_INCLUDE_DIR})
		list(APPEND LAMMPS_LINK_LIBS ${JPEG_LIBRARIES})
		endif()

		find_package(PNG)
		find_package(ZLIB)
		find_package(PNG QUIET)
		find_package(ZLIB QUIET)
		if(PNG_FOUND AND ZLIB_FOUND)
		option(WITH_PNG "Enable PNG support" ON)
		else()
		option(WITH_PNG "Enable PNG support" OFF)
		endif()
		if(WITH_PNG)
		find_package(PNG REQUIRED)
		find_package(ZLIB REQUIRED)
		include_directories(${PNG_INCLUDE_DIRS} ${ZLIB_INCLUDE_DIRS})
		list(APPEND LAMMPS_LINK_LIBS ${PNG_LIBRARIES} ${ZLIB_LIBRARIES})
		add_definitions(-DLAMMPS_PNG)
		@@ -214,25 +248,50 @@ endif()

		find_program(GZIP_EXECUTABLE gzip)
		find_package_handle_standard_args(GZIP REQUIRED_VARS GZIP_EXECUTABLE)
		if(GZIP_FOUND)
		option(WITH_GZIP "Enable GZIP support" ${GZIP_FOUND})
		if(WITH_GZIP)
		if(NOT GZIP_FOUND)
		message(FATAL_ERROR "gzip executable not found")
		endif()
		add_definitions(-DLAMMPS_GZIP)
		endif()

		find_program(FFMPEG_EXECUTABLE ffmpeg)
		find_package_handle_standard_args(FFMPEG REQUIRED_VARS FFMPEG_EXECUTABLE)
		if(FFMPEG_FOUND)
		option(WITH_FFMPEG "Enable FFMPEG support" ${FFMPEG_FOUND})
		if(WITH_FFMPEG)
		if(NOT FFMPEG_FOUND)
		message(FATAL_ERROR "ffmpeg executable not found")
		endif()
		add_definitions(-DLAMMPS_FFMPEG)
		endif()

		if(ENABLE_VORONOI)
		find_package(VORO REQUIRED) #some distros
		if(PKG_VORONOI)
		option(DOWNLOAD_VORO "Download voro++ (instead of using the system's one)" OFF)
		if(DOWNLOAD_VORO)
		include(ExternalProject)
		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 ""
		)
		ExternalProject_get_property(voro_build SOURCE_DIR)
		set(VORO_LIBRARIES ${SOURCE_DIR}/src/libvoro++.a)
		set(VORO_INCLUDE_DIRS ${SOURCE_DIR}/src)
		list(APPEND LAMMPS_DEPS voro_build)
		else()
		find_package(VORO)
		if(NOT VORO_FOUND)
		message(FATAL_ERROR "VORO not found, help CMake to find it by setting VORO_LIBRARY and VORO_INCLUDE_DIR, or set DOWNLOAD_VORO=ON to download it")
		endif()
		endif()
		include_directories(${VORO_INCLUDE_DIRS})
		list(APPEND LAMMPS_LINK_LIBS ${VORO_LIBRARIES})
		endif()

		if(ENABLE_LATTE)
		find_package(LATTE QUIET)
		if(NOT LATTE_FOUND)
		if(PKG_LATTE)
		option(DOWNLOAD_LATTE "Download latte (instead of using the system's one)" OFF)
		if(DOWNLOAD_LATTE)
		message(STATUS "LATTE not found - we will build our own")
		include(ExternalProject)
		ExternalProject_Add(latte_build
		@@ -244,48 +303,73 @@ if(ENABLE_LATTE)
		ExternalProject_get_property(latte_build INSTALL_DIR)
		set(LATTE_LIBRARIES ${INSTALL_DIR}/${CMAKE_INSTALL_LIBDIR}/liblatte.a)
		list(APPEND LAMMPS_DEPS latte_build)
		else()
		find_package(LATTE)
		if(NOT LATTE_FOUND)
		message(FATAL_ERROR "LATTE not found, help CMake to find it by setting LATTE_LIBRARY, or set DOWNLOAD_LATTE=ON to download it")
		endif()
		endif()
		list(APPEND LAMMPS_LINK_LIBS ${LATTE_LIBRARIES} ${LAPACK_LIBRARIES} ${CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES})
		endif()

		if(ENABLE_USER-MOLFILE)
		if(PKG_USER-MOLFILE)
		add_library(molfile INTERFACE)
		target_include_directories(molfile INTERFACE ${LAMMPS_LIB_SOURCE_DIR}/molfile)
		target_link_libraries(molfile INTERFACE ${CMAKE_DL_LIBS})
		list(APPEND LAMMPS_LINK_LIBS molfile)
		endif()

		if(ENABLE_USER-NETCDF)
		if(PKG_USER-NETCDF)
		find_package(NetCDF REQUIRED)
		include_directories(NETCDF_INCLUDE_DIR)
		list(APPEND LAMMPS_LINK_LIBS ${NETCDF_LIBRARY})
		add_definitions(-DLMP_HAS_NETCDF -DNC_64BIT_DATA=0x0020)
		endif()

		if(ENABLE_USER-SMD)
		find_package(Eigen3 REQUIRED)
		if(PKG_USER-SMD)
		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
		URL_MD5 1a47e78efe365a97de0c022d127607c3
		CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=<INSTALL_DIR> -DEIGEN_TEST_NOQT=ON
		-DCMAKE_DISABLE_FIND_PACKAGE_LAPACK=ON -DCMAKE_DISABLE_FIND_PACKAGE_Cholmod=ON -DCMAKE_DISABLE_FIND_PACKAGE_Umfpack=ON -DCMAKE_DISABLE_FIND_PACKAGE_SuperLU=ON
		-DCMAKE_DISABLE_FIND_PACKAGE_PASTIX=ON -DCMAKE_DISABLE_FIND_PACKAGE_SPQR=ON -DCMAKE_DISABLE_FIND_PACKAGE_Boost=ON -DCMAKE_DISABLE_FIND_PACKAGE_CUDA=ON
		-DCMAKE_DISABLE_FIND_PACKAGE_FFTW=ON -DCMAKE_DISABLE_FIND_PACKAGE_MPFR=ON -DCMAKE_DISABLE_FIND_PACKAGE_OpenGL=ON
		)
		ExternalProject_get_property(Eigen3_build INSTALL_DIR)
		set(EIGEN3_INCLUDE_DIR ${INSTALL_DIR}/include/eigen3)
		list(APPEND LAMMPS_DEPS Eigen3_build)
		else()
		find_package(Eigen3)
		if(NOT Eigen3_FOUND)
		message(FATAL_ERROR "Eigen3 not found, help CMake to find it by setting EIGEN3_INCLUDE_DIR, or set DOWNLOAD_Eigen3=ON to download it")
		endif()
		endif()
		include_directories(${EIGEN3_INCLUDE_DIR})
		endif()

		if(ENABLE_USER-QUIP)
		if(PKG_USER-QUIP)
		find_package(QUIP REQUIRED)
		list(APPEND LAMMPS_LINK_LIBS ${QUIP_LIBRARIES} ${LAPACK_LIBRARIES} ${CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES})
		endif()

		if(ENABLE_USER-QMMM)
		if(PKG_USER-QMMM)
		message(WARNING "Building QMMM with CMake is still experimental")
		find_package(QE REQUIRED)
		include_directories(${QE_INCLUDE_DIRS})
		list(APPEND LAMMPS_LINK_LIBS ${QE_LIBRARIES} ${CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES})
		endif()

		if(ENABLE_USER-VTK)
		if(PKG_USER-VTK)
		find_package(VTK REQUIRED NO_MODULE)
		include(${VTK_USE_FILE})
		add_definitions(-DLAMMPS_VTK)
		list(APPEND LAMMPS_LINK_LIBS ${VTK_LIBRARIES})
		endif()

		if(ENABLE_KIM)
		if(PKG_KIM)
		find_package(KIM QUIET)
		if(NOT KIM_FOUND)
		message(STATUS "KIM not found - we will build our own")
		@@ -305,7 +389,7 @@ if(ENABLE_KIM)
		include_directories(${KIM_INCLUDE_DIRS})
		endif()

		if(ENABLE_MSCG)
		if(PKG_MSCG)
		find_package(GSL REQUIRED)
		set(LAMMPS_LIB_MSCG_BIN_DIR ${LAMMPS_LIB_BINARY_DIR}/mscg)
		set(MSCG_TARBALL ${LAMMPS_LIB_MSCG_BIN_DIR}/MS-CG-master.zip)
		@@ -329,12 +413,18 @@ if(ENABLE_MSCG)
		target_link_libraries(mscg ${GSL_LIBRARIES} ${LAPACK_LIBRARIES})
		endif()

		if(PKG_COMPRESS)
		find_package(ZLIB REQUIRED)
		include_directories(${ZLIB_INCLUDE_DIRS})
		list(APPEND LAMMPS_LINK_LIBS ${ZLIB_LIBRARIES})
		endif()

		########################################################################
		# Basic system tests (standard libraries, headers, functions, types) #
		########################################################################
		include(CheckIncludeFile)
		include(CheckIncludeFileCXX)
		foreach(HEADER math.h)
		check_include_file(${HEADER} FOUND_${HEADER})
		check_include_file_cxx(${HEADER} FOUND_${HEADER})
		if(NOT FOUND_${HEADER})
		message(FATAL_ERROR "Could not find needed header - ${HEADER}")
		endif(NOT FOUND_${HEADER})
		@@ -378,7 +468,7 @@ foreach(PKG ${DEFAULT_PACKAGES} ${OTHER_PACKAGES})
		DetectAndRemovePackageHeader(${LAMMPS_SOURCE_DIR}/${FNAME})
		endforeach()

		if(ENABLE_${PKG})
		if(PKG_${PKG})
		# detects styles in package and adds them to global list
		RegisterStyles(${${PKG}_SOURCES_DIR})

		@@ -392,7 +482,7 @@ endforeach()
		############################################
		foreach(SIMPLE_LIB REAX MEAM POEMS USER-ATC USER-AWPMD USER-COLVARS USER-H5MD
		USER-QMMM)
		if(ENABLE_${SIMPLE_LIB})
		if(PKG_${SIMPLE_LIB})
		string(REGEX REPLACE "^USER-" "" PKG_LIB "${SIMPLE_LIB}")
		string(TOLOWER "${PKG_LIB}" PKG_LIB)
		file(GLOB_RECURSE ${PKG_LIB}_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/*.F
		@@ -413,40 +503,26 @@ foreach(SIMPLE_LIB REAX MEAM POEMS USER-ATC USER-AWPMD USER-COLVARS USER-H5MD
		endif()
		endforeach()

		if(ENABLE_USER-AWPMD)
		if(PKG_USER-AWPMD)
		target_link_libraries(awpmd ${LAPACK_LIBRARIES})
		endif()

		if(ENABLE_USER-ATC)
		if(PKG_USER-ATC)
		target_link_libraries(atc ${LAPACK_LIBRARIES})
		endif()

		if(ENABLE_USER-H5MD)
		if(PKG_USER-H5MD)
		find_package(HDF5 REQUIRED)
		target_link_libraries(h5md ${HDF5_LIBRARIES})
		target_include_directories(h5md PRIVATE ${HDF5_INCLUDE_DIRS})
		endif()

		if(ENABLE_MEAM AND FC_HAS_NO_SECOND_UNDERSCORE)
		foreach(FSRC ${meam_SOURCES})
		string(REGEX REPLACE "^.*\\." "" FEXT "${FSRC}")
		list(FIND CMAKE_Fortran_SOURCE_FILE_EXTENSIONS "${FEXT}" FINDEX)
		if(FINDEX GREATER -1)
		set_property(SOURCE ${FSRC} APPEND PROPERTY COMPILE_FLAGS "-fno-second-underscore")
		endif()
		endforeach()
		endif()

		if(ENABLE_REAX AND FC_HAS_NO_SECOND_UNDERSCORE)
		target_compile_options(reax PRIVATE -fno-second-underscore)
		endif()


		######################################################################
		# packages which selectively include variants based on enabled styles
		# e.g. accelerator packages
		######################################################################
		if(ENABLE_USER-OMP)
		if(PKG_USER-OMP)
		set(USER-OMP_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/USER-OMP)
		set(USER-OMP_SOURCES ${USER-OMP_SOURCES_DIR}/thr_data.cpp
		${USER-OMP_SOURCES_DIR}/thr_omp.cpp
		@@ -463,7 +539,7 @@ if(ENABLE_USER-OMP)
		include_directories(${USER-OMP_SOURCES_DIR})
		endif()

		if(ENABLE_KOKKOS)
		if(PKG_KOKKOS)
		set(LAMMPS_LIB_KOKKOS_SRC_DIR ${LAMMPS_LIB_SOURCE_DIR}/kokkos)
		set(LAMMPS_LIB_KOKKOS_BIN_DIR ${LAMMPS_LIB_BINARY_DIR}/kokkos)
		add_definitions(-DLMP_KOKKOS)
		@@ -499,7 +575,7 @@ if(ENABLE_KOKKOS)
		RegisterNBinStyle(${KOKKOS_PKG_SOURCES_DIR}/nbin_kokkos.h)
		RegisterNPairStyle(${KOKKOS_PKG_SOURCES_DIR}/npair_kokkos.h)

		if(ENABLE_USER-DPD)
		if(PKG_USER-DPD)
		get_property(KOKKOS_PKG_SOURCES GLOBAL PROPERTY KOKKOS_PKG_SOURCES)
		list(APPEND KOKKOS_PKG_SOURCES ${KOKKOS_PKG_SOURCES_DIR}/npair_ssa_kokkos.cpp)
		RegisterNPairStyle(${KOKKOS_PKG_SOURCES_DIR}/npair_ssa_kokkos.h)
		@@ -512,7 +588,7 @@ if(ENABLE_KOKKOS)
		include_directories(${KOKKOS_PKG_SOURCES_DIR})
		endif()

		if(ENABLE_OPT)
		if(PKG_OPT)
		set(OPT_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/OPT)
		set(OPT_SOURCES)
		set_property(GLOBAL PROPERTY "OPT_SOURCES" "${OPT_SOURCES}")
		@@ -526,7 +602,7 @@ if(ENABLE_OPT)
		include_directories(${OPT_SOURCES_DIR})
		endif()

		if(ENABLE_USER-INTEL)
		if(PKG_USER-INTEL)
		set(USER-INTEL_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/USER-INTEL)
		set(USER-INTEL_SOURCES ${USER-INTEL_SOURCES_DIR}/intel_preprocess.h
		${USER-INTEL_SOURCES_DIR}/intel_buffers.h
		@@ -550,7 +626,7 @@ if(ENABLE_USER-INTEL)
		include_directories(${USER-INTEL_SOURCES_DIR})
		endif()

		if(ENABLE_GPU)
		if(PKG_GPU)
		set(GPU_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/GPU)
		set(GPU_SOURCES ${GPU_SOURCES_DIR}/gpu_extra.h
		${GPU_SOURCES_DIR}/fix_gpu.h
		@@ -687,6 +763,7 @@ include_directories(${LAMMPS_STYLE_HEADERS_DIR})
		# Actually add executable and lib to build
		############################################
		add_library(lammps ${LIB_SOURCES})
		list(REMOVE_DUPLICATES LAMMPS_LINK_LIBS)
		target_link_libraries(lammps ${LAMMPS_LINK_LIBS})
		if(LAMMPS_DEPS)
		add_dependencies(lammps ${LAMMPS_DEPS})
		@@ -712,31 +789,60 @@ endif()
		# Print package summary
		##################################
		foreach(PKG ${DEFAULT_PACKAGES} ${OTHER_PACKAGES} ${ACCEL_PACKAGES})
		if(ENABLE_${PKG})
		if(PKG_${PKG})
		message(STATUS "Building package: ${PKG}")
		endif()
		endforeach()

		string(TOUPPER "${CMAKE_BUILD_TYPE}" BTYPE)
		get_directory_property(CPPFLAGS DIRECTORY ${CMAKE_SOURCE_DIR} COMPILE_DEFINITIONS)
		include(FeatureSummary)
		feature_summary(INCLUDE_QUIET_PACKAGES WHAT ALL)
		message(STATUS "<<< Build configuration >>>
		Build type ${CMAKE_BUILD_TYPE}
		Install path ${CMAKE_INSTALL_PREFIX}
		Compilers and Flags:
		C++ Compiler ${CMAKE_CXX_COMPILER}
		Type ${CMAKE_CXX_COMPILER_ID}
		C++ Flags ${CMAKE_CXX_FLAGS} ${CMAKE_CXX_FLAGS_${BTYPE}}")
		Version ${CMAKE_CXX_COMPILER_VERSION}
		C++ Flags ${CMAKE_CXX_FLAGS} ${CMAKE_CXX_FLAGS_${BTYPE}}
		Defines ${CPPFLAGS}")
		get_property(LANGUAGES GLOBAL PROPERTY ENABLED_LANGUAGES)
		if(LANGUAGES MATCHES ".Fortran.")
		list (FIND LANGUAGES "Fortran" _index)
		if (${_index} GREATER -1)
		message(STATUS "Fortran Compiler ${CMAKE_Fortran_COMPILER}
		Type ${CMAKE_Fortran_COMPILER_ID}
		Version ${CMAKE_Fortran_COMPILER_VERSION}
		Fortran Flags ${CMAKE_Fortran_FLAGS} ${CMAKE_Fortran_FLAGS_${BTYPE}}")
		endif()
		list (FIND LANGUAGES "C" _index)
		if (${_index} GREATER -1)
		message(STATUS "C Compiler ${CMAKE_C_COMPILER}
		Type ${CMAKE_C_COMPILER_ID}
		Version ${CMAKE_C_COMPILER_VERSION}
		C Flags ${CMAKE_C_FLAGS} ${CMAKE_C_FLAGS_${BTYPE}}")
		endif()
		if(CMAKE_EXE_LINKER_FLAGS)
		message(STATUS "Linker flags:
		Executable ${CMAKE_EXE_LINKER_FLAGS}")
		endif()
		if(BUILD_SHARED_LIBS)
		message(STATUS "Shared libries ${CMAKE_SHARED_LINKER_FLAGS}")
		message(STATUS "Shared libraries ${CMAKE_SHARED_LINKER_FLAGS}")
		else()
		message(STATUS "Static libries ${CMAKE_STATIC_LINKER_FLAGS}")
		message(STATUS "Static libraries ${CMAKE_STATIC_LINKER_FLAGS}")
		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}")
		endif()
		if(ENABLED_GPU)
		message(STATUS "GPU Api: ${GPU_API}")
		if(GPU_API STREQUAL "CUDA")
		message(STATUS "GPU Arch: ${GPU_ARCH}")
		elseif(GPU_API STREQUAL "OpenCL")
		message(STATUS "OCL Tune: ${OCL_TUNE}")
		endif()
		endif()
		if(PKG_KSPACE)
		message(STATUS "Using ${FFT} as FFT")
		endif()

cmake/Modules/FindFFTW2.cmake

deleted100644 → 0

+0 −22

Original line number	Diff line number	Diff line
		# - Find fftw2
		# Find the native FFTW2 headers and libraries.
		#
		# FFTW2_INCLUDE_DIRS - where to find fftw2.h, etc.
		# FFTW2_LIBRARIES - List of libraries when using fftw2.
		# FFTW2_FOUND - True if fftw2 found.
		#

		find_path(FFTW2_INCLUDE_DIR fftw.h)

		find_library(FFTW2_LIBRARY NAMES fftw)

		set(FFTW2_LIBRARIES ${FFTW2_LIBRARY})
		set(FFTW2_INCLUDE_DIRS ${FFTW2_INCLUDE_DIR})

		include(FindPackageHandleStandardArgs)
		# handle the QUIETLY and REQUIRED arguments and set FFTW2_FOUND to TRUE
		# if all listed variables are TRUE

		find_package_handle_standard_args(FFTW2 DEFAULT_MSG FFTW2_LIBRARY FFTW2_INCLUDE_DIR)

		mark_as_advanced(FFTW2_INCLUDE_DIR FFTW2_LIBRARY )

cmake/Modules/FindFFTW3F.cmake

0 → 100644

+25 −0

Original line number	Diff line number	Diff line
		# - Find fftw3f
		# Find the native FFTW3F headers and libraries.
		#
		# FFTW3F_INCLUDE_DIRS - where to find fftw3f.h, etc.
		# FFTW3F_LIBRARIES - List of libraries when using fftw3f.
		# FFTW3F_FOUND - True if fftw3f found.
		#

		find_package(PkgConfig)

		pkg_check_modules(PC_FFTW3F fftw3f)
		find_path(FFTW3F_INCLUDE_DIR fftw3.h HINTS ${PC_FFTW3F_INCLUDE_DIRS})

		find_library(FFTW3F_LIBRARY NAMES fftw3f HINTS ${PC_FFTW3F_LIBRARY_DIRS})

		set(FFTW3F_LIBRARIES ${FFTW3F_LIBRARY})
		set(FFTW3F_INCLUDE_DIRS ${FFTW3F_INCLUDE_DIR})

		include(FindPackageHandleStandardArgs)
		# handle the QUIETLY and REQUIRED arguments and set FFTW3F_FOUND to TRUE
		# if all listed variables are TRUE

		find_package_handle_standard_args(FFTW3F DEFAULT_MSG FFTW3F_LIBRARY FFTW3F_INCLUDE_DIR)

		mark_as_advanced(FFTW3F_INCLUDE_DIR FFTW3F_LIBRARY )

doc/src/Eqs/dihedral_table_cut.jpg

0 → 100644

+30.3 KiB

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doc/src/Eqs/dihedral_table_cut.tex

0 → 100644

+11 −0

Original line number	Diff line number	Diff line
		\documentclass[12pt]{article}
		\pagestyle{empty}
		\begin{document}

		\begin{eqnarray*}
		f(\theta) & = & K \qquad\qquad\qquad\qquad\qquad\qquad \theta < \theta_1 \\
		f(\theta) & = & K \left(1-\frac{(\theta - \theta_1)^2}{(\theta_2 - \theta_1)^2}\right) \qquad \theta_1 < \theta < \theta_2
		\end{eqnarray*}

		\end{document}

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