diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index af2740eba..7b6b2112d 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -1,513 +1,511 @@ cmake_minimum_required(VERSION 3.1) project(lammps) set(SOVERSION 0) set(LAMMPS_SOURCE_DIR ${CMAKE_SOURCE_DIR}/../src) set(LAMMPS_LIB_SOURCE_DIR ${CMAKE_SOURCE_DIR}/../lib) set(LAMMPS_LIB_BINARY_DIR ${CMAKE_BINARY_DIR}/lib) file(GLOB LIB_SOURCES ${LAMMPS_SOURCE_DIR}/*.cpp) file(GLOB LMP_SOURCES ${LAMMPS_SOURCE_DIR}/main.cpp) list(REMOVE_ITEM LIB_SOURCES ${LMP_SOURCES}) # Cmake modules/macros are in a subdirectory to keep this file cleaner set(CMAKE_MODULE_PATH ${CMAKE_SOURCE_DIR}/Modules) if(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_C_FLAGS) #release comes with -O3 by default 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_C_FLAGS) foreach(STYLE_FILE style_angle.h style_atom.h style_body.h style_bond.h style_command.h style_compute.h style_dihedral.h style_dump.h style_fix.h style_improper.h style_integrate.h style_kspace.h style_minimize.h style_nbin.h style_npair.h style_nstencil.h style_ntopo.h style_pair.h style_reader.h style_region.h) if(EXISTS ${LAMMPS_SOURCE_DIR}/${STYLE_FILE}) message(FATAL_ERROR "There is a ${STYLE_FILE} in ${LAMMPS_SOURCE_DIR}, please clean up the source directory first") endif() endforeach() enable_language(CXX) ###################################################################### # compiler tests # these need ot be done early (before further tests). ##################################################################### include(CheckCCompilerFlag) ######################################################################## # User input options # ######################################################################## option(BUILD_SHARED_LIBS "Build shared libs" OFF) option(INSTALL_LIB "Install lammps library and header" ON) include(GNUInstallDirs) set(LAMMPS_LINK_LIBS) option(ENABLE_MPI "Build MPI version" OFF) if(ENABLE_MPI) find_package(MPI REQUIRED) include_directories(${MPI_C_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() file(GLOB MPI_SOURCES ${LAMMPS_SOURCE_DIR}/STUBS/mpi.c) list(APPEND LIB_SOURCES ${MPI_SOURCES}) include_directories(${LAMMPS_SOURCE_DIR}/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${LAMMPS_SIZE_LIMIT}) set(LAMMPS_MEMALIGN "64" CACHE STRING "enables the use of the posix_memalign() call instead of malloc() when large chunks or memory are allocated by LAMMPS") add_definitions(-DLAMMPS_MEMALIGN=${LAMMPS_MEMALIGN}) option(CMAKE_VERBOSE_MAKEFILE "Verbose makefile" OFF) option(ENABLE_ALL "Build all packages" OFF) set(PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GRANULAR KIM KSPACE MANYBODY MC MEAM MISC MOLECULE MSCG MPIIO PERI POEMS PYTHON QEQ REAX REPLICA RIGID SHOCK SNAP SRD VORONOI) set(USER-PACKAGES USER-ATC USER-AWPMD USER-CGDNA 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-MOLFILE USER-NETCDF USER-PHONON USER-QTB USER-REAXC USER-SMD USER-SMTBQ USER-SPH USER-TALLY USER-VTK USER-QUIP USER-QMMM) set(ACCEL_PACKAGES USER-OMP KOKKOS OPT USER-INTEL GPU) foreach(PKG ${PACKAGES}) option(ENABLE_${PKG} "Build ${PKG} Package" ${ENABLE_ALL}) endforeach() foreach(PKG ${ACCEL_PACKAGES} ${USER-PACKAGES}) option(ENABLE_${PKG} "Build ${PKG} Package" OFF) endforeach() macro(pkg_depends PKG1 PKG2) if(ENABLE_${PKG1} AND NOT ENABLE_${PKG2}) message(FATAL_ERROR "${PKG1} package needs LAMMPS to be build with ${PKG2}") endif() endmacro() pkg_depends(MPIIO MPI) pkg_depends(QEQ MANYBODY) pkg_depends(USER-ATC MANYBODY) pkg_depends(USER-H5MD MPI) pkg_depends(USER-LB MPI) pkg_depends(USER-MISC MANYBODY) pkg_depends(USER-PHONON KSPACE) if(ENABLE_REAX OR ENABLE_MEAM OR ENABLE_USER-QUIP OR ENABLE_USER-QMMM) enable_language(Fortran) endif() if(ENABLE_KOKKOS OR ENABLE_MSCG) # starting with CMake 3.1 this is all you have to do to enforce C++11 set(CMAKE_CXX_STANDARD 11) # C++11... set(CMAKE_CXX_STANDARD_REQUIRED ON) #...is required... set(CMAKE_CXX_EXTENSIONS OFF) #...without compiler extensions like gnu++11 endif() if(ENABLE_USER-OMP OR ENABLE_KOKKOS OR ENABLE_USER-INTEL) find_package(OpenMP REQUIRED) set (CMAKE_C_FLAGS "${CMAKE_C_FLAGS} ${OpenMP_C_FLAGS}") set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${OpenMP_CXX_FLAGS}") endif() if(ENABLE_KSPACE) - find_package(FFTW3) - find_package(MKL) - if(FFTW3_FOUND) - add_definitions(-DFFT_FFTW3) - include_directories(${FFTW3_INCLUDE_DIRS}) - list(APPEND LAMMPS_LINK_LIBS ${FFTW3_LIBRARIES}) - elseif(MKL_FOUND) - add_definitions(-DFFT_MKL) - include_directories(${MKL_INCLUDE_DIRS}) - list(APPEND LAMMPS_LINK_LIBS ${MKL_LIBRARIES}) - endif() + foreach(FFT FFTW3 MKL FFTW2) + find_package(${FFT}) + if(${FFT}_FOUND) + add_definitions(-DFFT_${FFT}) + include_directories(${${FFT}_INCLUDE_DIRS}) + list(APPEND LAMMPS_LINK_LIBS ${${FFT}_LIBRARIES}) + break() + endif() + endforeach() set(PACK_OPTIMIZATION "PACK_ARRAY" CACHE STRING "Optimization for FFT") set_property(CACHE LAMMPS_SIZE_LIMIT PROPERTY STRINGS PACK_ARRAY PACK_POINTER PACK_MEMCPY) if(NOT PACK_OPTIMIZATION STREQUAL "PACK_ARRAY") add_definitions(-D${PACK_OPTIMIZATION}) endif() endif() if(ENABLE_MISC) option(LAMMPS_XDR "include XDR compatibility files for doing particle dumps in XTC format" OFF) if(LAMMPS_XDR) add_definitions(-DLAMMPS_XDR) endif() endif() if(ENABLE_KOKKOS) set(LAMMPS_LIB_KOKKOS_SRC_DIR ${LAMMPS_LIB_SOURCE_DIR}/kokkos) set(LAMMPS_LIB_KOKKOS_BIN_DIR ${LAMMPS_LIB_BINARY_DIR}/kokkos) add_definitions(-DLMP_KOKKOS) add_subdirectory(${LAMMPS_LIB_KOKKOS_SRC_DIR} ${LAMMPS_LIB_KOKKOS_BIN_DIR}) # TODO there probably is a better way set(Kokkos_INCLUDE_DIRS ${LAMMPS_LIB_KOKKOS_SRC_DIR}/core/src ${LAMMPS_LIB_KOKKOS_SRC_DIR}/containers/src ${LAMMPS_LIB_KOKKOS_SRC_DIR}/algorithms/src ${LAMMPS_LIB_KOKKOS_BIN_DIR}) include_directories(${Kokkos_INCLUDE_DIRS}) list(APPEND LAMMPS_LINK_LIBS kokkos) endif() if(ENABLE_MSCG OR ENABLE_USER-ATC OR ENABLE_USER-AWPMD OR ENABLE_USER-QUIP) find_package(LAPACK) if(LAPACK_FOUND) list(APPEND LAMMPS_LINK_LIBS ${LAPACK_LIBRARIES}) else() enable_language(Fortran) file(GLOB LAPACK_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/linalg/*.f) list(APPEND LIB_SOURCES ${LAPACK_SOURCES}) endif() endif() if(ENABLE_PYTHON) find_package(PythonInterp REQUIRED) find_package(PythonLibs REQUIRED) add_definitions(-DLMP_PYTHON) include_directories(${PYTHON_INCLUDE_DIR}) list(APPEND LAMMPS_LINK_LIBS ${PYTHON_LIBRARY}) execute_process(COMMAND ${PYTHON_EXECUTABLE} -c "import distutils.sysconfig as cg; print(cg.get_python_lib(1,0,prefix='${CMAKE_INSTALL_PREFIX}'))" OUTPUT_VARIABLE PYTHON_INSTDIR OUTPUT_STRIP_TRAILING_WHITESPACE) install(FILES ${CMAKE_SOURCE_DIR}/../python/lammps.py DESTINATION ${PYTHON_INSTDIR}) if(NOT BUILD_SHARED_LIBS) message(FATAL_ERROR "Python package need lammps to be build shared, -DBUILD_SHARED_LIBS=ON") endif() endif() find_package(JPEG) if(JPEG_FOUND) add_definitions(-DLAMMPS_JPEG) include_directories(${JPEG_INCLUDE_DIR}) list(APPEND LAMMPS_LINK_LIBS ${JPEG_LIBRARIES}) endif() find_package(PNG) find_package(ZLIB) if(PNG_FOUND AND ZLIB_FOUND) include_directories(${PNG_INCLUDE_DIRS} ${ZLIB_INCLUDE_DIRS}) list(APPEND LAMMPS_LINK_LIBS ${PNG_LIBRARIES} ${ZLIB_LIBRARIES}) add_definitions(-DLAMMPS_PNG) endif() find_program(GZIP gzip) if(GZIP) add_definitions(-DLAMMPS_GZIP) endif() find_program(FFMPEG ffmpeg) if(FFMPEG) add_definitions(-DLAMMPS_FFMPEG) endif() if(ENABLE_VORONOI) find_package(VORO REQUIRED) #some distros include_directories(${VORO_INCLUDE_DIRS}) list(APPEND LAMMPS_LINK_LIBS ${VORO_LIBRARIES}) #TODO download and build voro++ endif() if(ENABLE_USER-MOLFILE) list(APPEND LAMMPS_LINK_LIBS ${CMAKE_DL_LIBS}) endif() if(ENABLE_USER-NETCDF) find_package(NetCDF REQUIRED) include_directories(NETCDF_INCLUDE_DIR) list(APPEND LAMMPS_LINK_LIBS ${NETCDF_LIBRARY}) add_definitions(-DLMP_HAS_NETCDF -DNC_64BIT_DATA=0x0020) endif() if(ENABLE_USER-SMD) find_package(Eigen3 REQUIRED) include_directories(${EIGEN3_INCLUDE_DIR}) endif() if(ENABLE_USER-QUIP) find_package(QUIP REQUIRED) list(APPEND LAMMPS_LINK_LIBS ${QUIP_LIBRARIES} ${CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES}) endif() if(ENABLE_USER-QMMM) find_package(QE REQUIRED) include_directories(${QE_INCLUDE_DIRS}) list(APPEND LAMMPS_LINK_LIBS ${QE_LIBRARIES} ${CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES}) endif() ######################################################################## # Basic system tests (standard libraries, headers, functions, types) # ######################################################################## include(CheckIncludeFile) foreach(HEADER math.h) check_include_file(${HEADER} FOUND_${HEADER}) if(NOT FOUND_${HEADER}) message(FATAL_ERROR "Could not find needed header - ${HEADER}") endif(NOT FOUND_${HEADER}) endforeach(HEADER) set(MATH_LIBRARIES "m" CACHE STRING "math library") mark_as_advanced( MATH_LIBRARIES ) include(CheckLibraryExists) 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 ${MATH_LIBRARIES}) ###################################### # Include the following subdirectory # ###################################### #Do NOT go into src to not conflict with old Makefile build system #add_subdirectory(src) include(StyleHeaderUtils) RegisterStyles(${LAMMPS_SOURCE_DIR}) # packages which include entire content when enabled foreach(PKG ${PACKAGES} ${USER-PACKAGES}) if(ENABLE_${PKG}) set(${PKG}_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/${PKG}) # detects styles in package and adds them to global list RegisterStyles(${${PKG}_SOURCES_DIR}) file(GLOB ${PKG}_SOURCES ${${PKG}_SOURCES_DIR}/*.cpp) list(APPEND LIB_SOURCES ${${PKG}_SOURCES}) include_directories(${${PKG}_SOURCES_DIR}) endif() endforeach() foreach(SIMPLE_LIB REAX MEAM POEMS USER-ATC USER-AWPMD USER-COLVARS USER-H5MD USER-MOLFILE USER-QMMM) if(ENABLE_${SIMPLE_LIB}) string(REGEX REPLACE "^USER-" "" SIMPLE_LIB "${SIMPLE_LIB}") string(TOLOWER "${SIMPLE_LIB}" INC_DIR) file(GLOB_RECURSE ${SIMPLE_LIB}_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/${INC_DIR}/*.F ${LAMMPS_LIB_SOURCE_DIR}/${INC_DIR}/*.c ${LAMMPS_LIB_SOURCE_DIR}/${INC_DIR}/*.cpp) list(APPEND LIB_SOURCES ${${SIMPLE_LIB}_SOURCES}) include_directories(${LAMMPS_LIB_SOURCE_DIR}/${INC_DIR}) endif() endforeach() if(ENABLE_USER-AWPMD) include_directories(${LAMMPS_LIB_SOURCE_DIR}/awpmd/systems/interact ${LAMMPS_LIB_SOURCE_DIR}/awpmd/ivutils/include) endif() if(ENABLE_USER-H5MD) find_package(HDF5 REQUIRED) list(APPEND LAMMPS_LINK_LIBS ${HDF5_LIBRARIES}) include_directories(${HDF5_INCLUDE_DIRS} ${LAMMPS_LIB_SOURCE_DIR}/h5md/include) endif() if(ENABLE_USER-VTK) find_package(VTK REQUIRED NO_MODULE) include(${VTK_USE_FILE}) add_definitions(-DLAMMPS_VTK) list(APPEND LAMMPS_LINK_LIBS ${VTK_LIBRARIES}) endif() if(ENABLE_KIM) find_package(KIM REQUIRED) list(APPEND LAMMPS_LINK_LIBS ${KIM_LIBRARIES}) include_directories(${KIM_INCLUDE_DIRS}) endif() if(ENABLE_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) set(LAMMPS_LIB_MSCG_BIN_DIR ${LAMMPS_LIB_MSCG_BIN_DIR}/MSCG-release-master/src) if(NOT EXISTS ${LAMMPS_LIB_MSCG_BIN_DIR}) if(NOT EXISTS ${MSCG_TARBALL}) message(STATUS "Downloading ${MSCG_TARBALL}") file(DOWNLOAD https://github.com/uchicago-voth/MSCG-release/archive/master.zip ${MSCG_TARBALL} SHOW_PROGRESS) #EXPECTED_MD5 cannot be due due to master endif() message(STATUS "Unpacking ${MSCG_TARBALL}") execute_process(COMMAND ${CMAKE_COMMAND} -E tar xvf ${MSCG_TARBALL} WORKING_DIRECTORY ${LAMMPS_LIB_BINARY_DIR}/mscg) endif() file(GLOB MSCG_SOURCES ${LAMMPS_LIB_MSCG_BIN_DIR}/*.cpp) list(APPEND LIB_SOURCES ${MSCG_SOURCES}) foreach(MSCG_SOURCE ${MSCG_SOURCES}) set_property(SOURCE ${MSCG_SOURCE} APPEND PROPERTY COMPILE_DEFINITIONS DIMENSION=3 _exclude_gromacs=1) endforeach() include_directories(${LAMMPS_LIB_MSCG_BIN_DIR} ${GSL_INCLUDE_DIRS}) list(APPEND LAMMPS_LINK_LIBS ${GSL_LIBRARIES}) endif() ###################################################################### # packages which selectively include variants based on enabled styles # e.g. accelerator packages ###################################################################### if(ENABLE_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 ${USER-OMP_SOURCES_DIR}/fix_nh_omp.cpp ${USER-OMP_SOURCES_DIR}/fix_nh_sphere_omp.cpp) set_property(GLOBAL PROPERTY "OMP_SOURCES" "${USER-OMP_SOURCES}") # detects styles which have USER-OMP version RegisterStylesExt(${USER-OMP_SOURCES_DIR} omp OMP_SOURCES) get_property(USER-OMP_SOURCES GLOBAL PROPERTY OMP_SOURCES) list(APPEND LIB_SOURCES ${USER-OMP_SOURCES}) include_directories(${USER-OMP_SOURCES_DIR}) endif() if(ENABLE_KOKKOS) set(KOKKOS_PKG_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/KOKKOS) set(KOKKOS_PKG_SOURCES ${KOKKOS_PKG_SOURCES_DIR}/kokkos.cpp ${KOKKOS_PKG_SOURCES_DIR}/atom_kokkos.cpp ${KOKKOS_PKG_SOURCES_DIR}/atom_vec_kokkos.cpp ${KOKKOS_PKG_SOURCES_DIR}/comm_kokkos.cpp ${KOKKOS_PKG_SOURCES_DIR}/comm_tiled_kokkos.cpp ${KOKKOS_PKG_SOURCES_DIR}/neighbor_kokkos.cpp ${KOKKOS_PKG_SOURCES_DIR}/neigh_list_kokkos.cpp ${KOKKOS_PKG_SOURCES_DIR}/neigh_bond_kokkos.cpp ${KOKKOS_PKG_SOURCES_DIR}/fix_nh_kokkos.cpp ${KOKKOS_PKG_SOURCES_DIR}/domain_kokkos.cpp ${KOKKOS_PKG_SOURCES_DIR}/modify_kokkos.cpp) set_property(GLOBAL PROPERTY "KOKKOS_PKG_SOURCES" "${KOKKOS_PKG_SOURCES}") # detects styles which have KOKKOS version RegisterStylesExt(${KOKKOS_PKG_SOURCES_DIR} kokkos KOKKOS_PKG_SOURCES) get_property(KOKKOS_PKG_SOURCES GLOBAL PROPERTY KOKKOS_PKG_SOURCES) list(APPEND LIB_SOURCES ${KOKKOS_PKG_SOURCES}) include_directories(${KOKKOS_PKG_SOURCES_DIR}) endif() if(ENABLE_OPT) set(OPT_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/OPT) set(OPT_SOURCES) set_property(GLOBAL PROPERTY "OPT_SOURCES" "${OPT_SOURCES}") # detects styles which have OPT version RegisterStylesExt(${OPT_SOURCES_DIR} opt OPT_SOURCES) get_property(OPT_SOURCES GLOBAL PROPERTY OPT_SOURCES) list(APPEND LIB_SOURCES ${OPT_SOURCES}) include_directories(${OPT_SOURCES_DIR}) endif() if(ENABLE_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 ${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 ${USER-INTEL_SOURCES_DIR}/intel_intrinsics.h) set_property(GLOBAL PROPERTY "USER-INTEL_SOURCES" "${USER-INTEL_SOURCES}") # detects styles which have USER-INTEL version RegisterStylesExt(${USER-INTEL_SOURCES_DIR} opt USER-INTEL_SOURCES) get_property(USER-INTEL_SOURCES GLOBAL PROPERTY USER-INTEL_SOURCES) list(APPEND LIB_SOURCES ${USER-INTEL_SOURCES}) include_directories(${USER-INTEL_SOURCES_DIR}) endif() if(ENABLE_GPU) find_package(CUDA REQUIRED) find_program(BIN2C bin2c) if(NOT BIN2C) message(FATAL_ERROR "Couldn't find bin2c") endif() include_directories(${CUDA_TOOLKIT_INCLUDE}) set(GPU_PREC "SINGLE_DOUBLE" CACHE STRING "Lammps gpu precision size") set_property(CACHE GPU_PREC PROPERTY STRINGS SINGLE_DOUBLE SINGLE_SINGLE DOUBLE_DOUBLE) add_definitions(-D_${GPU_PREC}) add_definitions(-DNV_KERNEL -DUSE_CUDPP -DUCL_CUDADR) set(GPU_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/GPU) set(GPU_SOURCES ${GPU_SOURCES_DIR}/gpu_extra.h) set_property(GLOBAL PROPERTY "GPU_SOURCES" "${GPU_SOURCES}") # detects styles which have GPU version RegisterStylesExt(${GPU_SOURCES_DIR} opt GPU_SOURCES) get_property(GPU_SOURCES GLOBAL PROPERTY GPU_SOURCES) file(GLOB_RECURSE GPU_LIB_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/gpu/*.cpp) file(GLOB_RECURSE GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/*.cu ${CMAKE_SOURCE_DIR}/gpu/*.cu) file(GLOB_RECURSE GPU_NOT_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_pppm.cu) list(REMOVE_ITEM GPU_LIB_CU ${GPU_NOT_LIB_CU}) add_custom_target(gpu_objs) cuda_wrap_srcs(gpu_objs OBJ GPU_OBJS ${GPU_LIB_CU}) file(MAKE_DIRECTORY ${LAMMPS_LIB_BINARY_DIR}/gpu) foreach(CU_OBJ ${GPU_OBJS}) get_filename_component(CU_NAME ${CU_OBJ} NAME_WE) string(REGEX REPLACE "^.*_lal_" "" CU_NAME "${CU_NAME}") add_custom_command(OUTPUT ${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_NAME}_cubin.h COMMAND ${BIN2C} -c -n ${CU_NAME} ${CU_OBJ} > ${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_NAME}_cubin.h DEPENDS ${CU_OBJ} COMMENT "Generating ${CU_NAME}_cubin.h") list(APPEND LIB_SOURCES ${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_NAME}_cubin.h) endforeach() list(APPEND LIB_SOURCES ${GPU_SOURCES} ${GPU_LIB_SOURCES} ${GPU_OBJS}) include_directories(${GPU_SOURCES_DIR} ${LAMMPS_LIB_SOURCE_DIR}/gpu ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini ${LAMMPS_LIB_BINARY_DIR}/gpu) set_directory_properties(PROPERTIES ADDITIONAL_MAKE_CLEAN_FILES "${AMMPS_LIB_BINARY_DIR}/gpu/*_cubin.h") endif() ###################################################### # Generate style headers based on global list of # styles registered during package selection ###################################################### set(LAMMPS_STYLE_HEADERS_DIR ${CMAKE_CURRENT_BINARY_DIR}/styles) GenerateStyleHeaders(${LAMMPS_STYLE_HEADERS_DIR}) include_directories(${LAMMPS_SOURCE_DIR}) include_directories(${LAMMPS_STYLE_HEADERS_DIR}) add_library(lammps ${LIB_SOURCES}) target_link_libraries(lammps ${LAMMPS_LINK_LIBS}) set_target_properties(lammps PROPERTIES SOVERSION ${SOVERSION}) if(INSTALL_LIB) install(TARGETS lammps LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR}) install(FILES ${LAMMPS_SOURCE_DIR}/lammps.h DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}) elseif(BUILD_SHARED_LIBS) message(FATAL_ERROR "Shared library has to be installed, use -DBUILD_SHARED_LIBS=ON to install lammps with a library") endif() add_executable(lmp ${LMP_SOURCES}) target_link_libraries(lmp lammps) install(TARGETS lmp DESTINATION ${CMAKE_INSTALL_BINDIR}) foreach(PKG ${PACKAGES} ${USER-PACKAGES} ${ACCEL_PACKAGES}) if(ENABLE_${PKG}) message(STATUS "Building package: ${PKG}") endif() endforeach() diff --git a/cmake/Modules/FindFFTW2.cmake b/cmake/Modules/FindFFTW2.cmake new file mode 100644 index 000000000..c77e6cf8e --- /dev/null +++ b/cmake/Modules/FindFFTW2.cmake @@ -0,0 +1,22 @@ +# - 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 )