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########################################
# CMake build system
# This file is part of LAMMPS
# Created by Christoph Junghans and Richard Berger
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cmake_minimum_required ( VERSION 3.1 )
project ( lammps )
set ( SOVERSION 0 )
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set ( LAMMPS_SOURCE_DIR ${ CMAKE_CURRENT_SOURCE_DIR } /../src )
set ( LAMMPS_LIB_SOURCE_DIR ${ CMAKE_CURRENT_SOURCE_DIR } /../lib )
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set ( LAMMPS_LIB_BINARY_DIR ${ CMAKE_BINARY_DIR } /lib )
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#To not conflict with old Makefile build system, we build everything here
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file ( GLOB LIB_SOURCES ${ LAMMPS_SOURCE_DIR } /*.cpp )
file ( GLOB LMP_SOURCES ${ LAMMPS_SOURCE_DIR } /main.cpp )
list ( REMOVE_ITEM LIB_SOURCES ${ LMP_SOURCES } )
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# Cmake modules/macros are in a subdirectory to keep this file cleaner
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set ( CMAKE_MODULE_PATH ${ CMAKE_CURRENT_SOURCE_DIR } /Modules )
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if ( NOT CMAKE_BUILD_TYPE AND NOT CMAKE_CXX_FLAGS )
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#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 )
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endif ( NOT CMAKE_BUILD_TYPE AND NOT CMAKE_CXX_FLAGS )
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# 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 } )
endif ( )
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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 )
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if ( BUILD_SHARED_LIBS ) # for all pkg libs, mpi_stubs and linalg
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set ( CMAKE_POSITION_INDEPENDENT_CODE ON )
endif ( )
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include ( GNUInstallDirs )
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set ( LAMMPS_LINK_LIBS )
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set ( LAMMPS_DEPS )
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set ( LAMMPS_API_DEFINES )
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option ( ENABLE_MPI "Build MPI version" OFF )
if ( ENABLE_MPI )
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find_package ( MPI REQUIRED )
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include_directories ( ${ MPI_C_INCLUDE_PATH } )
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list ( APPEND LAMMPS_LINK_LIBS ${ MPI_CXX_LIBRARIES } )
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option ( LAMMPS_LONGLONG_TO_LONG "Workaround if your system or MPI version does not recognize 'long long' data types" OFF )
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if ( LAMMPS_LONGLONG_TO_LONG )
add_definitions ( -DLAMMPS_LONGLONG_TO_LONG )
endif ( )
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else ( )
file ( GLOB MPI_SOURCES ${ LAMMPS_SOURCE_DIR } /STUBS/mpi.c )
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add_library ( mpi_stubs STATIC ${ MPI_SOURCES } )
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include_directories ( ${ LAMMPS_SOURCE_DIR } /STUBS )
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list ( APPEND LAMMPS_LINK_LIBS mpi_stubs )
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endif ( )
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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 ${ LAMMPS_SIZE_LIMIT } )
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set ( LAMMPS_API_DEFINES "${LAMMPS_API_DEFINES} -D${LAMMPS_SIZE_LIMIT}" )
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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= ${ LAMMPS_MEMALIGN } )
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option ( LAMMPS_EXCEPTIONS "enable the use of C++ exceptions for error messages (useful for library interface)" OFF )
if ( LAMMPS_EXCEPTIONS )
add_definitions ( -DLAMMPS_EXCEPTIONS )
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set ( LAMMPS_API_DEFINES "${LAMMPS_API_DEFINES -DLAMMPS_EXCEPTIONS" )
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endif ( )
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set ( LAMMPS_MACHINE "" CACHE STRING "Suffix to append to lmp binary and liblammps (WON'T enable any features automatically" )
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mark_as_advanced ( LAMMPS_MACHINE )
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if ( LAMMPS_MACHINE )
set ( LAMMPS_MACHINE "_${LAMMPS_MACHINE}" )
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endif ( )
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option ( CMAKE_VERBOSE_MAKEFILE "Verbose makefile" OFF )
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option ( ENABLE_TESTING "Enable testing" OFF )
if ( ENABLE_TESTING )
enable_testing ( )
endif ( ENABLE_TESTING )
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option ( ENABLE_ALL "Build all default packages" OFF )
set ( DEFAULT_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GRANULAR
K S P A C E M A N Y B O D Y M C M E A M M I S C M O L E C U L E P E R I Q E Q
R E A X R E P L I C A R I G I D S H O C K S N A P S R D )
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set ( OTHER_PACKAGES KIM PYTHON MSCG MPIIO VORONOI POEMS LATTE
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U S E R - A T C U S E R - A W P M D U S E R - C G D N A U S E R - M E S O
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U S E R - C G S D K U S E R - C O L V A R S U S E R - D I F F R A C T I O N U S E R - D P D U S E R - D R U D E U S E R - E F F
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U S E R - F E P U S E R - H 5 M D U S E R - L B U S E R - M A N I F O L D U S E R - M E A M C U S E R - M G P T U S E R - M I S C
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U S E R - M O L F I L E U S E R - N E T C D F U S E R - P H O N O N U S E R - Q T B U S E R - R E A X C U S E R - S M D
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U S E R - S M T B Q U S E R - S P H U S E R - T A L L Y U S E R - V T K U S E R - Q U I P U S E R - Q M M M )
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set ( ACCEL_PACKAGES USER-OMP KOKKOS OPT USER-INTEL GPU )
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foreach ( PKG ${ DEFAULT_PACKAGES } )
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option ( ENABLE_ ${ PKG } "Build ${PKG} Package" ${ ENABLE_ALL } )
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endforeach ( )
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foreach ( PKG ${ ACCEL_PACKAGES } ${ OTHER_PACKAGES } )
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option ( ENABLE_ ${ PKG } "Build ${PKG} Package" OFF )
endforeach ( )
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macro ( pkg_depends PKG1 PKG2 )
if ( ENABLE_ ${ PKG1 } AND NOT ENABLE_ ${ PKG2 } )
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message ( FATAL_ERROR "${PKG1} package needs LAMMPS to be build with ${PKG2}" )
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endif ( )
endmacro ( )
pkg_depends ( MPIIO MPI )
pkg_depends ( QEQ MANYBODY )
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pkg_depends ( USER-ATC MANYBODY )
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pkg_depends ( USER-H5MD MPI )
pkg_depends ( USER-LB MPI )
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pkg_depends ( USER-MISC MANYBODY )
pkg_depends ( USER-PHONON KSPACE )
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if ( ENABLE_BODY AND ENABLE_POEMS )
message ( FATAL_ERROR "BODY and POEMS cannot be enabled at the same time" )
endif ( )
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######################################################
# packages with special compiler needs or external libs
######################################################
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if ( ENABLE_REAX OR ENABLE_MEAM OR ENABLE_USER-QUIP OR ENABLE_USER-QMMM OR ENABLE_LATTE )
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enable_language ( Fortran )
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include ( CheckFortranCompilerFlag )
check_Fortran_compiler_flag ( "-fno-second-underscore" FC_HAS_NO_SECOND_UNDERSCORE )
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endif ( )
if ( ENABLE_KOKKOS OR ENABLE_MSCG )
# starting with CMake 3.1 this is all you have to do to enforce C++11
set ( CMAKE_CXX_STANDARD 11 ) # C++11...
set ( CMAKE_CXX_STANDARD_REQUIRED ON ) #...is required...
set ( CMAKE_CXX_EXTENSIONS OFF ) #...without compiler extensions like gnu++11
endif ( )
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if ( ENABLE_USER-OMP OR ENABLE_KOKKOS OR ENABLE_USER-INTEL )
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find_package ( OpenMP REQUIRED )
set ( CMAKE_C_FLAGS "${CMAKE_C_FLAGS} ${OpenMP_C_FLAGS}" )
set ( CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${OpenMP_CXX_FLAGS}" )
endif ( )
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if ( ENABLE_KSPACE )
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set ( FFT "KISSFFT" CACHE STRING "FFT library for KSPACE package" )
set_property ( CACHE FFT PROPERTY STRINGS KISSFFT FFTW3 MKL FFTW2 )
if ( NOT FFT STREQUAL "KISSFFT" )
find_package ( ${ FFT } REQUIRED )
add_definitions ( -DFFT_ ${ FFT } )
include_directories ( ${ ${FFT } _INCLUDE_DIRS} )
list ( APPEND LAMMPS_LINK_LIBS ${ ${FFT } _LIBRARIES} )
endif ( )
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set ( PACK_OPTIMIZATION "PACK_ARRAY" CACHE STRING "Optimization for FFT" )
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set_property ( CACHE PACK_OPTIMIZATION PROPERTY STRINGS PACK_ARRAY PACK_POINTER PACK_MEMCPY )
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if ( NOT PACK_OPTIMIZATION STREQUAL "PACK_ARRAY" )
add_definitions ( -D ${ PACK_OPTIMIZATION } )
endif ( )
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endif ( )
if ( ENABLE_MISC )
option ( LAMMPS_XDR "include XDR compatibility files for doing particle dumps in XTC format" OFF )
if ( LAMMPS_XDR )
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add_definitions ( -DLAMMPS_XDR ) # for liblammps
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endif ( )
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endif ( )
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if ( ENABLE_MSCG OR ENABLE_USER-ATC OR ENABLE_USER-AWPMD OR ENABLE_USER-QUIP OR ENABLE_LATTE )
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find_package ( LAPACK )
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if ( NOT LAPACK_FOUND )
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enable_language ( Fortran )
file ( GLOB LAPACK_SOURCES ${ LAMMPS_LIB_SOURCE_DIR } /linalg/*.f )
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add_library ( linalg STATIC ${ LAPACK_SOURCES } )
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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 ( )
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set ( LAPACK_LIBRARIES linalg )
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endif ( )
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endif ( )
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if ( ENABLE_PYTHON )
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find_package ( PythonInterp REQUIRED )
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find_package ( PythonLibs REQUIRED )
add_definitions ( -DLMP_PYTHON )
include_directories ( ${ PYTHON_INCLUDE_DIR } )
list ( APPEND LAMMPS_LINK_LIBS ${ PYTHON_LIBRARY } )
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if ( NOT PYTHON_INSTDIR )
execute_process ( COMMAND ${ PYTHON_EXECUTABLE }
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- c " i m p o r t d i s t u t i l s . s y s c o n f i g a s c g ; print ( cg.get_python_lib(1,0,prefix=' ${ CMAKE_INSTALL_PREFIX } ' ) ) "
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O U T P U T _ V A R I A B L E P Y T H O N _ I N S T D I R O U T P U T _ S T R I P _ T R A I L I N G _ W H I T E S P A C E )
endif ( )
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install ( FILES ${ CMAKE_CURRENT_SOURCE_DIR } /../python/lammps.py DESTINATION ${ PYTHON_INSTDIR } )
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if ( NOT BUILD_SHARED_LIBS )
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message ( FATAL_ERROR "Python package need lammps to be build shared, use -DBUILD_SHARED_LIBS=ON" )
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endif ( )
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endif ( )
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find_package ( JPEG )
if ( JPEG_FOUND )
add_definitions ( -DLAMMPS_JPEG )
include_directories ( ${ JPEG_INCLUDE_DIR } )
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list ( APPEND LAMMPS_LINK_LIBS ${ JPEG_LIBRARIES } )
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endif ( )
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find_package ( PNG )
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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 } )
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add_definitions ( -DLAMMPS_PNG )
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endif ( )
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find_program ( GZIP_EXECUTABLE gzip )
find_package_handle_standard_args ( GZIP REQUIRED_VARS GZIP_EXECUTABLE )
if ( GZIP_FOUND )
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add_definitions ( -DLAMMPS_GZIP )
endif ( )
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find_program ( FFMPEG_EXECUTABLE ffmpeg )
find_package_handle_standard_args ( FFMPEG REQUIRED_VARS FFMPEG_EXECUTABLE )
if ( FFMPEG_FOUND )
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add_definitions ( -DLAMMPS_FFMPEG )
endif ( )
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if ( ENABLE_VORONOI )
find_package ( VORO REQUIRED ) #some distros
include_directories ( ${ VORO_INCLUDE_DIRS } )
list ( APPEND LAMMPS_LINK_LIBS ${ VORO_LIBRARIES } )
endif ( )
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if ( ENABLE_LATTE )
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find_package ( LATTE QUIET )
if ( NOT LATTE_FOUND )
message ( STATUS "LATTE not found - we will build our own" )
include ( ExternalProject )
ExternalProject_Add ( latte_build
U R L h t t p s : / / g i t h u b . c o m / l a n l / L A T T E / a r c h i v e / v 1 . 0 . 1 . t a r . g z
U R L _ M D 5 5 1 3 7 e 2 8 c b 1 a 6 4 4 4 4 b d 5 7 1 c 9 8 c 9 8 a 6 e e e
S O U R C E _ S U B D I R c m a k e
C M A K E _ A R G S - D C M A K E _ I N S T A L L _ P R E F I X = < I N S T A L L _ D I R > - D C M A K E _ P O S I T I O N _ I N D E P E N D E N T _ C O D E = $ { C M A K E _ P O S I T I O N _ I N D E P E N D E N T _ C O D E }
)
ExternalProject_get_property ( latte_build INSTALL_DIR )
set ( LATTE_LIBRARIES ${ INSTALL_DIR } / ${ CMAKE_INSTALL_LIBDIR } /liblatte.a )
list ( APPEND LAMMPS_DEPS latte_build )
endif ( )
list ( APPEND LAMMPS_LINK_LIBS ${ LATTE_LIBRARIES } ${ LAPACK_LIBRARIES } ${ CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES } )
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endif ( )
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if ( ENABLE_USER-MOLFILE )
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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 )
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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 ( )
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if ( ENABLE_USER-QUIP )
find_package ( QUIP REQUIRED )
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list ( APPEND LAMMPS_LINK_LIBS ${ QUIP_LIBRARIES } ${ LAPACK_LIBRARIES } ${ CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES } )
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endif ( )
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if ( ENABLE_USER-QMMM )
find_package ( QE REQUIRED )
include_directories ( ${ QE_INCLUDE_DIRS } )
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list ( APPEND LAMMPS_LINK_LIBS ${ QE_LIBRARIES } ${ CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES } )
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endif ( )
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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
h t t p s : / / g i t h u b . c o m / u c h i c a g o - v o t h / M S C G - r e l e a s e / a r c h i v e / m a s t e r . z i p
$ { M S C G _ T A R B A L L } S H O W _ P R O G R E S S ) #EXPECTED_MD5 cannot be due due to master
endif ( )
message ( STATUS "Unpacking ${MSCG_TARBALL}" )
execute_process ( COMMAND ${ CMAKE_COMMAND } -E tar xvf ${ MSCG_TARBALL }
W O R K I N G _ D I R E C T O R Y $ { L A M M P S _ L I B _ B I N A R Y _ D I R } / m s c g )
endif ( )
file ( GLOB MSCG_SOURCES ${ LAMMPS_LIB_MSCG_BIN_DIR } /*.cpp )
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add_library ( mscg STATIC ${ MSCG_SOURCES } )
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list ( APPEND LAMMPS_LINK_LIBS mscg )
target_compile_options ( mscg PRIVATE -DDIMENSION=3 -D_exclude_gromacs=1 )
target_include_directories ( mscg PUBLIC ${ LAMMPS_LIB_MSCG_BIN_DIR } )
target_link_libraries ( mscg ${ GSL_LIBRARIES } ${ LAPACK_LIBRARIES } )
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endif ( )
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########################################################################
# 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 )
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list ( APPEND LAMMPS_LINK_LIBS ${ MATH_LIBRARIES } )
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######################################
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# Generate Basic Style files
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######################################
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include ( StyleHeaderUtils )
RegisterStyles ( ${ LAMMPS_SOURCE_DIR } )
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##############################################
# add sources of enabled packages
############################################
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foreach ( PKG ${ DEFAULT_PACKAGES } ${ OTHER_PACKAGES } )
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set ( ${ PKG } _SOURCES_DIR ${ LAMMPS_SOURCE_DIR } / ${ PKG } )
# ignore PKG files which were manually installed in src folder
# headers are ignored during RegisterStyles
file ( GLOB ${ PKG } _SOURCES ${ ${PKG } _SOURCES_DIR}/*.cpp )
file ( GLOB ${ PKG } _HEADERS ${ ${PKG } _SOURCES_DIR}/*.h )
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foreach ( PKG_FILE in ${ ${PKG } _SOURCES} )
get_filename_component ( FNAME ${ PKG_FILE } NAME )
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list ( REMOVE_ITEM LIB_SOURCES ${ LAMMPS_SOURCE_DIR } / ${ FNAME } )
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endforeach ( )
foreach ( PKG_FILE in ${ ${PKG } _HEADERS} )
get_filename_component ( FNAME ${ PKG_FILE } NAME )
DetectAndRemovePackageHeader ( ${ LAMMPS_SOURCE_DIR } / ${ FNAME } )
endforeach ( )
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if ( ENABLE_ ${ PKG } )
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# detects styles in package and adds them to global list
RegisterStyles ( ${ ${PKG } _SOURCES_DIR} )
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list ( APPEND LIB_SOURCES ${ ${PKG } _SOURCES} )
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include_directories ( ${ ${PKG } _SOURCES_DIR} )
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endif ( )
endforeach ( )
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##############################################
# add lib sources of (simple) enabled packages
############################################
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foreach ( SIMPLE_LIB REAX MEAM POEMS USER-ATC USER-AWPMD USER-COLVARS USER-H5MD
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U S E R - Q M M M )
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if ( ENABLE_ ${ SIMPLE_LIB } )
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string ( REGEX REPLACE "^USER-" "" PKG_LIB "${SIMPLE_LIB}" )
string ( TOLOWER "${PKG_LIB}" PKG_LIB )
file ( GLOB_RECURSE ${ PKG_LIB } _SOURCES ${ LAMMPS_LIB_SOURCE_DIR } / ${ PKG_LIB } /*.F
$ { L A M M P S _ L I B _ S O U R C E _ D I R } / $ { P K G _ L I B } / * . c $ { L A M M P S _ L I B _ S O U R C E _ D I R } / $ { P K G _ L I B } / * . c p p )
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add_library ( ${ PKG_LIB } STATIC ${ ${PKG_LIB } _SOURCES} )
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list ( APPEND LAMMPS_LINK_LIBS ${ PKG_LIB } )
if ( PKG_LIB STREQUAL awpmd )
target_include_directories ( awpmd PUBLIC ${ LAMMPS_LIB_SOURCE_DIR } /awpmd/systems/interact ${ LAMMPS_LIB_SOURCE_DIR } /awpmd/ivutils/include )
elseif ( PKG_LIB STREQUAL h5md )
target_include_directories ( h5md PUBLIC ${ LAMMPS_LIB_SOURCE_DIR } /h5md/include )
else ( )
target_include_directories ( ${ PKG_LIB } PUBLIC ${ LAMMPS_LIB_SOURCE_DIR } / ${ PKG_LIB } )
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endif ( )
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endif ( )
endforeach ( )
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if ( ENABLE_USER-AWPMD )
target_link_libraries ( awpmd ${ LAPACK_LIBRARIES } )
endif ( )
if ( ENABLE_USER-ATC )
target_link_libraries ( atc ${ LAPACK_LIBRARIES } )
endif ( )
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if ( ENABLE_USER-H5MD )
find_package ( HDF5 REQUIRED )
target_link_libraries ( h5md ${ HDF5_LIBRARIES } )
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target_include_directories ( h5md PRIVATE ${ HDF5_INCLUDE_DIRS } )
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endif ( )
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if ( ENABLE_MEAM AND FC_HAS_NO_SECOND_UNDERSCORE )
foreach ( FSRC ${ meam_SOURCES } )
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string ( REGEX REPLACE "^.*\\." "" FEXT "${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" )
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endif ( )
endforeach ( )
endif ( )
if ( ENABLE_REAX AND FC_HAS_NO_SECOND_UNDERSCORE )
target_compile_options ( reax PRIVATE -fno-second-underscore )
endif ( )
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######################################################################
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# packages which selectively include variants based on enabled styles
# e.g. accelerator packages
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######################################################################
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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
$ { U S E R - O M P _ S O U R C E S _ D I R } / t h r _ o m p . c p p
$ { U S E R - O M P _ S O U R C E S _ D I R } / f i x _ n h _ o m p . c p p
$ { U S E R - O M P _ S O U R C E S _ D I R } / f i x _ n h _ s p h e r e _ o m p . c p p )
set_property ( GLOBAL PROPERTY "OMP_SOURCES" "${USER-OMP_SOURCES}" )
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# detects styles which have USER-OMP version
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RegisterStylesExt ( ${ USER-OMP_SOURCES_DIR } omp OMP_SOURCES )
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get_property ( USER-OMP_SOURCES GLOBAL PROPERTY OMP_SOURCES )
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list ( APPEND LIB_SOURCES ${ USER-OMP_SOURCES } )
include_directories ( ${ USER-OMP_SOURCES_DIR } )
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endif ( )
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if ( ENABLE_KOKKOS )
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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 } )
set ( Kokkos_INCLUDE_DIRS ${ LAMMPS_LIB_KOKKOS_SRC_DIR } /core/src
$ { L A M M P S _ L I B _ K O K K O S _ S R C _ D I R } / c o n t a i n e r s / s r c
$ { L A M M P S _ L I B _ K O K K O S _ S R C _ D I R } / a l g o r i t h m s / s r c
$ { L A M M P S _ L I B _ K O K K O S _ B I N _ D I R } )
include_directories ( ${ Kokkos_INCLUDE_DIRS } )
list ( APPEND LAMMPS_LINK_LIBS kokkos )
set ( KOKKOS_PKG_SOURCES_DIR ${ LAMMPS_SOURCE_DIR } /KOKKOS )
set ( KOKKOS_PKG_SOURCES ${ KOKKOS_PKG_SOURCES_DIR } /kokkos.cpp
$ { K O K K O S _ P K G _ S O U R C E S _ D I R } / a t o m _ k o k k o s . c p p
$ { K O K K O S _ P K G _ S O U R C E S _ D I R } / a t o m _ v e c _ k o k k o s . c p p
$ { K O K K O S _ P K G _ S O U R C E S _ D I R } / c o m m _ k o k k o s . c p p
$ { K O K K O S _ P K G _ S O U R C E S _ D I R } / c o m m _ t i l e d _ k o k k o s . c p p
$ { K O K K O S _ P K G _ S O U R C E S _ D I R } / n e i g h b o r _ k o k k o s . c p p
$ { K O K K O S _ P K G _ S O U R C E S _ D I R } / n e i g h _ l i s t _ k o k k o s . c p p
$ { K O K K O S _ P K G _ S O U R C E S _ D I R } / n e i g h _ b o n d _ k o k k o s . c p p
$ { K O K K O S _ P K G _ S O U R C E S _ D I R } / f i x _ n h _ k o k k o s . c p p
$ { K O K K O S _ P K G _ S O U R C E S _ D I R } / d o m a i n _ k o k k o s . c p p
$ { K O K K O S _ P K G _ S O U R C E S _ D I R } / m o d i f y _ k o k k o s . c p p )
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 } )
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endif ( )
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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 ( )
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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
$ { U S E R - I N T E L _ S O U R C E S _ D I R } / i n t e l _ b u f f e r s . h
$ { U S E R - I N T E L _ S O U R C E S _ D I R } / i n t e l _ b u f f e r s . c p p
$ { U S E R - I N T E L _ S O U R C E S _ D I R } / m a t h _ e x t r a _ i n t e l . h
$ { U S E R - I N T E L _ S O U R C E S _ D I R } / n b i n _ i n t e l . h
$ { U S E R - I N T E L _ S O U R C E S _ D I R } / n b i n _ i n t e l . c p p
$ { U S E R - I N T E L _ S O U R C E S _ D I R } / n p a i r _ i n t e l . h
$ { U S E R - I N T E L _ S O U R C E S _ D I R } / n p a i r _ i n t e l . c p p
$ { U S E R - I N T E L _ S O U R C E S _ D I R } / i n t e l _ s i m d . h
$ { U S E R - I N T E L _ S O U R C E S _ D I R } / i n t e l _ i n t r i n s i c s . 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 ( )
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if ( ENABLE_GPU )
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set ( GPU_SOURCES_DIR ${ LAMMPS_SOURCE_DIR } /GPU )
set ( GPU_SOURCES ${ GPU_SOURCES_DIR } /gpu_extra.h
$ { G P U _ S O U R C E S _ D I R } / f i x _ g p u . h
$ { G P U _ S O U R C E S _ D I R } / f i x _ g p u . c p p )
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set ( GPU_API "OpenCL" CACHE STRING "API used by GPU package" )
set_property ( CACHE GPU_API PROPERTY STRINGS OpenCL CUDA )
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set ( GPU_PREC "SINGLE_DOUBLE" CACHE STRING "LAMMPS GPU precision size" )
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set_property ( CACHE GPU_PREC PROPERTY STRINGS SINGLE_DOUBLE SINGLE_SINGLE DOUBLE_DOUBLE )
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file ( GLOB GPU_LIB_SOURCES ${ LAMMPS_LIB_SOURCE_DIR } /gpu/*.cpp )
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file ( MAKE_DIRECTORY ${ LAMMPS_LIB_BINARY_DIR } /gpu )
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if ( GPU_API STREQUAL "CUDA" )
find_package ( CUDA REQUIRED )
find_program ( BIN2C bin2c )
if ( NOT BIN2C )
message ( FATAL_ERROR "Couldn't find bin2c, use -DBIN2C helping cmake to find it." )
endif ( )
option ( CUDPP_OPT "Enable CUDPP_OPT" ON )
set ( GPU_ARCH "sm_30" CACHE STRING "LAMMPS GPU CUDA SM architecture" )
set_property ( CACHE GPU_ARCH PROPERTY STRINGS sm_10 sm_20 sm_30 sm_60 )
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file ( GLOB GPU_LIB_CU ${ LAMMPS_LIB_SOURCE_DIR } /gpu/*.cu ${ CMAKE_CURRENT_SOURCE_DIR } /gpu/*.cu )
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list ( REMOVE_ITEM GPU_LIB_CU ${ LAMMPS_LIB_SOURCE_DIR } /gpu/lal_pppm.cu )
cuda_include_directories ( ${ LAMMPS_LIB_SOURCE_DIR } /gpu ${ LAMMPS_LIB_BINARY_DIR } /gpu )
if ( CUDPP_OPT )
cuda_include_directories ( ${ LAMMPS_LIB_SOURCE_DIR } /gpu/cudpp_mini )
file ( GLOB GPU_LIB_CUDPP_SOURCES ${ LAMMPS_LIB_SOURCE_DIR } /gpu/cudpp_mini/*.cpp )
file ( GLOB GPU_LIB_CUDPP_CU ${ LAMMPS_LIB_SOURCE_DIR } /gpu/cudpp_mini/*.cu )
endif ( )
cuda_compile_cubin ( GPU_GEN_OBJS ${ GPU_LIB_CU } OPTIONS
- D U N I X - O 3 - X p t x a s - v - - u s e _ f a s t _ m a t h - D N V _ K E R N E L - D U C L _ C U D A D R - a r c h = $ { G P U _ A R C H } - D _ $ { G P U _ P R E C } )
cuda_compile ( GPU_OBJS ${ GPU_LIB_CUDPP_CU } OPTIONS $< $<BOOL:${BUILD_SHARED_LIBS} > :-Xcompiler=-fPIC>
- D U N I X - O 3 - X p t x a s - v - - u s e _ f a s t _ m a t h - D U C L _ C U D A D R - a r c h = $ { G P U _ A R C H } - D _ $ { G P U _ P R E C } )
foreach ( CU_OBJ ${ GPU_GEN_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
C O M M A N D $ { B I N 2 C } - c - n $ { C U _ N A M E } $ { C U _ O B J } > $ { L A M M P S _ L I B _ B I N A R Y _ D I R } / g p u / $ { C U _ N A M E } _ c u b i n . h
D E P E N D S $ { C U _ O B J }
C O M M E N T " G e n e r a t i n g $ { C U _ N A M E } _ c u b i n . h " )
list ( APPEND GPU_LIB_SOURCES ${ LAMMPS_LIB_BINARY_DIR } /gpu/ ${ CU_NAME } _cubin.h )
endforeach ( )
set_directory_properties ( PROPERTIES ADDITIONAL_MAKE_CLEAN_FILES "${LAMMPS_LIB_BINARY_DIR}/gpu/*_cubin.h" )
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 )
if ( CUDPP_OPT )
target_include_directories ( gpu PRIVATE ${ LAMMPS_LIB_SOURCE_DIR } /gpu/cudpp_mini )
target_compile_definitions ( gpu PRIVATE -DUSE_CUDPP )
endif ( )
list ( APPEND LAMMPS_LINK_LIBS gpu )
add_executable ( nvc_get_devices ${ LAMMPS_LIB_SOURCE_DIR } /gpu/geryon/ucl_get_devices.cpp )
target_compile_definitions ( nvc_get_devices PRIVATE -DUCL_CUDADR )
target_link_libraries ( nvc_get_devices PRIVATE ${ CUDA_LIBRARIES } ${ CUDA_CUDA_LIBRARY } )
target_include_directories ( nvc_get_devices PRIVATE ${ CUDA_INCLUDE_DIRS } )
elseif ( GPU_API STREQUAL "OpenCL" )
find_package ( OpenCL REQUIRED )
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set ( OCL_TUNE "GENERIC" CACHE STRING "OpenCL Device Tuning" )
set_property ( CACHE OCL_TUNE PROPERTY STRINGS INTEL FERMI KEPLER CYPRESS GENERIC )
include ( OpenCLUtils )
set ( OCL_COMMON_HEADERS ${ LAMMPS_LIB_SOURCE_DIR } /gpu/lal_preprocessor.h ${ LAMMPS_LIB_SOURCE_DIR } /gpu/lal_aux_fun1.h )
file ( GLOB GPU_LIB_CU ${ LAMMPS_LIB_SOURCE_DIR } /gpu/*.cu )
list ( REMOVE_ITEM GPU_LIB_CU ${ LAMMPS_LIB_SOURCE_DIR } /gpu/lal_gayberne.cu ${ LAMMPS_LIB_SOURCE_DIR } /gpu/lal_gayberne_lj.cu )
foreach ( GPU_KERNEL ${ GPU_LIB_CU } )
get_filename_component ( basename ${ GPU_KERNEL } NAME_WE )
string ( SUBSTRING ${ basename } 4 -1 KERNEL_NAME )
GenerateOpenCLHeader ( ${ KERNEL_NAME } ${ CMAKE_CURRENT_BINARY_DIR } /gpu/ ${ KERNEL_NAME } _cl.h ${ OCL_COMMON_HEADERS } ${ GPU_KERNEL } )
list ( APPEND GPU_LIB_SOURCES ${ CMAKE_CURRENT_BINARY_DIR } /gpu/ ${ KERNEL_NAME } _cl.h )
endforeach ( )
GenerateOpenCLHeader ( gayberne ${ CMAKE_CURRENT_BINARY_DIR } /gpu/gayberne_cl.h ${ OCL_COMMON_HEADERS } ${ LAMMPS_LIB_SOURCE_DIR } /gpu/lal_ellipsoid_extra.h ${ LAMMPS_LIB_SOURCE_DIR } /gpu/lal_gayberne.cu )
GenerateOpenCLHeader ( gayberne_lj ${ CMAKE_CURRENT_BINARY_DIR } /gpu/gayberne_lj_cl.h ${ OCL_COMMON_HEADERS } ${ LAMMPS_LIB_SOURCE_DIR } /gpu/lal_ellipsoid_extra.h ${ LAMMPS_LIB_SOURCE_DIR } /gpu/lal_gayberne_lj.cu )
list ( APPEND GPU_LIB_SOURCES ${ CMAKE_CURRENT_BINARY_DIR } /gpu/gayberne_cl.h ${ CMAKE_CURRENT_BINARY_DIR } /gpu/gayberne_lj_cl.h )
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 } -DMPI_GERYON -DUCL_NO_EXIT )
target_compile_definitions ( gpu PRIVATE -DUSE_OPENCL )
list ( APPEND LAMMPS_LINK_LIBS gpu )
add_executable ( ocl_get_devices ${ LAMMPS_LIB_SOURCE_DIR } /gpu/geryon/ucl_get_devices.cpp )
target_compile_definitions ( ocl_get_devices PRIVATE -DUCL_OPENCL )
target_link_libraries ( ocl_get_devices PRIVATE ${ OpenCL_LIBRARIES } )
target_include_directories ( ocl_get_devices PRIVATE ${ OpenCL_INCLUDE_DIRS } )
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endif ( )
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# GPU package
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FindStyleHeaders ( ${ GPU_SOURCES_DIR } FIX_CLASS fix_ FIX )
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set_property ( GLOBAL PROPERTY "GPU_SOURCES" "${GPU_SOURCES}" )
# detects styles which have GPU version
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RegisterStylesExt ( ${ GPU_SOURCES_DIR } gpu GPU_SOURCES )
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get_property ( GPU_SOURCES GLOBAL PROPERTY GPU_SOURCES )
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list ( APPEND LIB_SOURCES ${ GPU_SOURCES } )
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include_directories ( ${ GPU_SOURCES_DIR } )
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endif ( )
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######################################################
# Generate style headers based on global list of
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# styles registered during package selection
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######################################################
set ( LAMMPS_STYLE_HEADERS_DIR ${ CMAKE_CURRENT_BINARY_DIR } /styles )
GenerateStyleHeaders ( ${ LAMMPS_STYLE_HEADERS_DIR } )
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include_directories ( ${ LAMMPS_SOURCE_DIR } )
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include_directories ( ${ LAMMPS_STYLE_HEADERS_DIR } )
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###########################################
# Actually add executable and lib to build
############################################
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add_library ( lammps ${ LIB_SOURCES } )
target_link_libraries ( lammps ${ LAMMPS_LINK_LIBS } )
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if ( LAMMPS_DEPS )
add_dependencies ( lammps ${ LAMMPS_DEPS } )
endif ( )
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set_target_properties ( lammps PROPERTIES OUTPUT_NAME lammps ${ LAMMPS_MACHINE } )
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if ( BUILD_SHARED_LIBS )
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set_target_properties ( lammps PROPERTIES SOVERSION ${ SOVERSION } )
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install ( TARGETS lammps LIBRARY DESTINATION ${ CMAKE_INSTALL_LIBDIR } ARCHIVE DESTINATION ${ CMAKE_INSTALL_LIBDIR } )
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install ( FILES ${ LAMMPS_SOURCE_DIR } /library.h DESTINATION ${ CMAKE_INSTALL_INCLUDEDIR } /lammps )
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configure_file ( pkgconfig/liblammps.pc.in ${ CMAKE_CURRENT_BINARY_DIR } /liblammps ${ LAMMPS_MACHINE } .pc @ONLY )
install ( FILES ${ CMAKE_CURRENT_BINARY_DIR } /liblammps ${ LAMMPS_MACHINE } .pc DESTINATION ${ CMAKE_INSTALL_LIBDIR } /pkgconfig )
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endif ( )
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add_executable ( lmp ${ LMP_SOURCES } )
target_link_libraries ( lmp lammps )
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set_target_properties ( lmp PROPERTIES OUTPUT_NAME lmp ${ LAMMPS_MACHINE } )
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install ( TARGETS lmp DESTINATION ${ CMAKE_INSTALL_BINDIR } )
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if ( ENABLE_TESTING )
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add_test ( ShowHelp lmp ${ LAMMPS_MACHINE } -help )
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endif ( )
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##################################
# Print package summary
##################################
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foreach ( PKG ${ DEFAULT_PACKAGES } ${ OTHER_PACKAGES } ${ ACCEL_PACKAGES } )
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if ( ENABLE_ ${ PKG } )
message ( STATUS "Building package: ${PKG}" )
endif ( )
endforeach ( )
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string ( TOUPPER "${CMAKE_BUILD_TYPE}" BTYPE )
message ( STATUS " <<< Build configuration >>>
B u i l d t y p e $ { C M A K E _ B U I L D _ T Y P E }
I n s t a l l p a t h $ { C M A K E _ I N S T A L L _ P R E F I X }
C o m p i l e r s a n d F l a g s :
C + + C o m p i l e r $ { C M A K E _ C X X _ C O M P I L E R }
T y p e $ { C M A K E _ C X X _ C O M P I L E R _ I D }
C + + F l a g s $ { C M A K E _ C X X _ F L A G S } $ { C M A K E _ C X X _ F L A G S _ $ { B T Y P E } } " )
get_property ( LANGUAGES GLOBAL PROPERTY ENABLED_LANGUAGES )
if ( LANGUAGES MATCHES ".*Fortran.*" )
message ( STATUS " Fortran Compiler ${ CMAKE_Fortran_COMPILER }
T y p e $ { C M A K E _ F o r t r a n _ C O M P I L E R _ I D }
F o r t r a n F l a g s $ { C M A K E _ F o r t r a n _ F L A G S } $ { C M A K E _ F o r t r a n _ F L A G S _ $ { B T Y P E } } " )
endif ( )
message ( STATUS " Linker flags:
E x e c u t a b l e $ { C M A K E _ E X E _ L I N K E R _ F L A G S } " )
if ( BUILD_SHARED_LIBS )
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message ( STATUS "Shared libries ${CMAKE_SHARED_LINKER_FLAGS}" )
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else ( )
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message ( STATUS "Static libries ${CMAKE_STATIC_LINKER_FLAGS}" )
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endif ( )
message ( STATUS "Link libraries: ${LAMMPS_LINK_LIBS}" )
