forked from lijiext/lammps
274 lines
9.5 KiB
CMake
274 lines
9.5 KiB
CMake
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)
|
|
|
|
# Cmake modules/macros are in a subdirectory to keep this file cleaner
|
|
set(CMAKE_MODULE_PATH ${CMAKE_SOURCE_DIR}/Modules)
|
|
|
|
if(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_C_FLAGS)
|
|
#release comes with -O3 by default
|
|
set(CMAKE_BUILD_TYPE Release CACHE STRING "Choose the type of build, options are: None Debug Release RelWithDebInfo MinSizeRel." FORCE)
|
|
endif(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_C_FLAGS)
|
|
|
|
enable_language(CXX)
|
|
|
|
######################################################################
|
|
# compiler tests
|
|
# these need ot be done early (before further tests).
|
|
#####################################################################
|
|
|
|
include(CheckCCompilerFlag)
|
|
|
|
########################################################################
|
|
# User input options #
|
|
########################################################################
|
|
option(BUILD_SHARED_LIBS "Build shared libs" OFF)
|
|
option(INSTALL_LIB "Install lammps library and header" ON)
|
|
include(GNUInstallDirs)
|
|
|
|
set(LAMMPS_LINK_LIBS)
|
|
option(ENABLE_MPI "Build MPI version" OFF)
|
|
if(ENABLE_MPI)
|
|
find_package(MPI REQUIRED)
|
|
include_directories(${MPI_C_INCLUDE_PATH})
|
|
list(APPEND LAMMPS_LINK_LIBS ${MPI_CXX_LIBRARIES})
|
|
endif()
|
|
|
|
option(CMAKE_VERBOSE_MAKEFILE "Verbose makefile" OFF)
|
|
|
|
option(ENABLE_ALL "Build all packages" OFF)
|
|
set(PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GRANULAR
|
|
KSPACE MANYBODY MC MEAM MISC MOLECULE PYTHON RIGID REAX)
|
|
foreach(PKG ${PACKAGES})
|
|
option(ENABLE_${PKG} "Build ${PKG} Package" ${ENABLE_ALL})
|
|
endforeach()
|
|
|
|
set(ACCEL_PACKAGES USER_OMP KOKKOS)
|
|
foreach(PKG ${ACCEL_PACKAGES})
|
|
option(ENABLE_${PKG} "Build ${PKG} Package" OFF)
|
|
endforeach()
|
|
|
|
if(ENABLE_KSPACE)
|
|
find_package(FFTW3)
|
|
if(FFTW3_FOUND)
|
|
add_definitions(-DFFT_FFTW3)
|
|
include_directories(${FFTW3_INCLUDE_DIRS})
|
|
list(APPEND LAMMPS_LINK_LIBS ${FFTW3_LIBRARIES})
|
|
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_PYTHON)
|
|
find_package(PythonLibs REQUIRED)
|
|
add_definitions(-DLMP_PYTHON)
|
|
include_directories(${PYTHON_INCLUDE_DIR})
|
|
list(APPEND LAMMPS_LINK_LIBS ${PYTHON_LIBRARY})
|
|
endif()
|
|
|
|
find_package(JPEG)
|
|
if(JPEG_FOUND)
|
|
add_definitions(-DLAMMPS_JPEG)
|
|
include_directories(${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} ${ZLIB_LIBRARIES})
|
|
add_definitions(-DLAMMPS_PNG)
|
|
endif()
|
|
|
|
find_program(GZIP gzip)
|
|
if(GZIP)
|
|
add_definitions(-DLAMMPS_GZIP)
|
|
endif()
|
|
|
|
########################################################################
|
|
# Basic system tests (standard libraries, headers, functions, types) #
|
|
########################################################################
|
|
include(CheckIncludeFile)
|
|
foreach(HEADER math.h)
|
|
check_include_file(${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)
|
|
|
|
file(GLOB LIB_SOURCES ${LAMMPS_SOURCE_DIR}/*.cpp)
|
|
file(GLOB LMP_SOURCES ${LAMMPS_SOURCE_DIR}/main.cpp)
|
|
list(REMOVE_ITEM LIB_SOURCES ${LMP_SOURCES})
|
|
|
|
if(NOT ENABLE_MPI)
|
|
file(GLOB MPI_SOURCES ${LAMMPS_SOURCE_DIR}/STUBS/mpi.c)
|
|
list(APPEND LIB_SOURCES ${MPI_SOURCES})
|
|
include_directories(${LAMMPS_SOURCE_DIR}/STUBS)
|
|
endif()
|
|
|
|
include(StyleHeaderUtils)
|
|
RegisterStyles(${LAMMPS_SOURCE_DIR})
|
|
|
|
# packages which include entire content when enabled
|
|
|
|
foreach(PKG ${PACKAGES})
|
|
if(ENABLE_${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()
|
|
|
|
if(ENABLE_REAX OR ENABLE_MEAM)
|
|
enable_language(Fortran)
|
|
endif()
|
|
|
|
|
|
if(ENABLE_KOKKOS)
|
|
# 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)
|
|
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_REAX)
|
|
file(GLOB REAX_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/reax/*.F)
|
|
list(APPEND LIB_SOURCES ${REAX_SOURCES})
|
|
include_directories(${LAMMPS_LIB_SOURCE_DIR}/reax)
|
|
endif()
|
|
|
|
if(ENABLE_MEAM)
|
|
file(GLOB MEAM_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/meam/*.F ${LAMMPS_LIB_SOURCE_DIR}/meam/*.c)
|
|
list(APPEND LIB_SOURCES ${MEAM_SOURCES})
|
|
include_directories(${LAMMPS_LIB_SOURCE_DIR}/meam)
|
|
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()
|
|
|
|
|
|
######################################################
|
|
# 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(NOT BUILD_SHARED_LIBS)
|
|
message(FATAL_ERROR "Shared library has to install, use -DBUILD_SHARED_LIBS=OFF to install lammps with a a library")
|
|
endif()
|
|
|
|
add_executable(lmp ${LMP_SOURCES})
|
|
target_link_libraries(lmp lammps)
|
|
|
|
install(TARGETS lmp DESTINATION ${CMAKE_INSTALL_BINDIR})
|
|
|
|
foreach(PKG ${PACKAGES} ${ACCEL_PACKAGES})
|
|
if(ENABLE_${PKG})
|
|
message(STATUS "Building package: ${PKG}")
|
|
endif()
|
|
endforeach()
|