diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 46203f43d..b1990b1a9 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -1,320 +1,326 @@
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 MSCG MPIIO PERI POEMS PYTHON QEQ
- REAX REPLICA RIGID SHOCK SNAP SRD VORONOI USER-ATC)
+ REAX REPLICA RIGID SHOCK SNAP SRD VORONOI USER-ATC USER-AWPMD)
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 ${PKG} Package" OFF)
endforeach()
macro(pkg_depends PKG1 PKG2)
if(ENABLE_${PKG1} AND NOT ENABLE_${PKG2})
message(FATAL_ERROR "${PKG1} package needs LAMMPS to be build with ${PKG2}")
endif()
endmacro()
pkg_depends(MPIIO MPI)
pkg_depends(QEQ MANYBODY)
pkg_depends(USER-ATC MANYBODY)
if(ENABLE_KSPACE)
find_package(FFTW3)
if(FFTW3_FOUND)
add_definitions(-DFFT_FFTW3)
include_directories(${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_MSCG OR ENABLE_USER-ATC)
+if(ENABLE_MSCG OR ENABLE_USER-ATC OR ENABLE_USER-AWPMD)
find_package(LAPACK REQUIRED)
list(APPEND LAMMPS_LINK_LIBS ${LAPACK_LIBRARIES})
+ #TODO use lib/lapack
endif()
if(ENABLE_PYTHON)
find_package(PythonLibs REQUIRED)
add_definitions(-DLMP_PYTHON)
include_directories(${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} ${ZLIB_LIBRARIES})
add_definitions(-DLAMMPS_PNG)
endif()
find_program(GZIP gzip)
if(GZIP)
add_definitions(-DLAMMPS_GZIP)
endif()
if(ENABLE_VORONOI)
find_package(VORO REQUIRED) #some distros
include_directories(${VORO_INCLUDE_DIRS})
list(APPEND LAMMPS_LINK_LIBS ${VORO_LIBRARIES})
#TODO download and build voro++
endif()
########################################################################
# Basic system tests (standard libraries, headers, functions, types) #
########################################################################
include(CheckIncludeFile)
foreach(HEADER math.h)
check_include_file(${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 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)
find_package(OpenMP REQUIRED)
set (CMAKE_C_FLAGS "${CMAKE_C_FLAGS} ${OpenMP_C_FLAGS}")
set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${OpenMP_CXX_FLAGS}")
endif()
-foreach(SIMPLE_LIB REAX MEAM POEMS USER-ATC)
+foreach(SIMPLE_LIB REAX MEAM POEMS USER-ATC USER-AWPMD)
if(ENABLE_${SIMPLE_LIB})
string(REGEX REPLACE "^USER-" "" SIMPLE_LIB "${SIMPLE_LIB}")
string(TOLOWER "${SIMPLE_LIB}" INC_DIR)
- file(GLOB ${SIMPLE_LIB}_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/${INC_DIR}/*.F
+ 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_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()
######################################################
# 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()