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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 2.8.12 )
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project ( lammps CXX )
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set ( SOVERSION 0 )
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get_filename_component ( LAMMPS_SOURCE_DIR ${ CMAKE_CURRENT_SOURCE_DIR } /../src ABSOLUTE )
get_filename_component ( LAMMPS_LIB_SOURCE_DIR ${ CMAKE_CURRENT_SOURCE_DIR } /../lib ABSOLUTE )
get_filename_component ( LAMMPS_LIB_BINARY_DIR ${ CMAKE_BINARY_DIR } /lib ABSOLUTE )
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get_filename_component ( LAMMPS_DOC_DIR ${ CMAKE_CURRENT_SOURCE_DIR } /../doc ABSOLUTE )
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# To avoid conflicts with the conventional Makefile build system, we build everything here
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file ( GLOB LIB_SOURCES ${ LAMMPS_SOURCE_DIR } /[^.]*.cpp )
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file ( GLOB LMP_SOURCES ${ LAMMPS_SOURCE_DIR } /main.cpp )
list ( REMOVE_ITEM LIB_SOURCES ${ LMP_SOURCES } )
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# Utility functions
function ( list_to_bulletpoints result )
list ( REMOVE_AT ARGV 0 )
set ( temp "" )
foreach ( item ${ ARGV } )
set ( temp "${temp}* ${item}\n" )
endforeach ( )
set ( ${ result } "${temp}" PARENT_SCOPE )
endfunction ( list_to_bulletpoints )
function ( validate_option name values )
string ( TOLOWER ${ ${name } } needle_lower )
string ( TOUPPER ${ ${name } } needle_upper )
list ( FIND ${ values } ${ needle_lower } IDX_LOWER )
list ( FIND ${ values } ${ needle_upper } IDX_UPPER )
if ( ${ IDX_LOWER } LESS 0 AND ${ IDX_UPPER } LESS 0 )
list_to_bulletpoints ( POSSIBLE_VALUE_LIST ${ ${values } } )
message ( FATAL_ERROR "\n########################################################################\n"
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" I n v a l i d v a l u e ' $ { $ { n a m e } } ' f o r o p t i o n $ { n a m e } \ n "
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" \ n "
" P o s s i b l e v a l u e s a r e : \ n "
" $ { P O S S I B L E _ V A L U E _ L I S T } "
" ########################################################################")
endif ( )
endfunction ( validate_option )
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function ( get_lammps_version version_header variable )
file ( READ ${ version_header } line )
set ( MONTHS x Jan Feb Mar Apr May Jun Jul Aug Sep Oct Nov Dec )
string ( REGEX REPLACE "#define LAMMPS_VERSION \" ( [0-9]+ ) ( [A-Za-z]+ ) ( [0-9]+ ) \"" "\\1" day "${line}" )
string ( REGEX REPLACE "#define LAMMPS_VERSION \" ( [0-9]+ ) ( [A-Za-z]+ ) ( [0-9]+ ) \"" "\\2" month "${line}" )
string ( REGEX REPLACE "#define LAMMPS_VERSION \" ( [0-9]+ ) ( [A-Za-z]+ ) ( [0-9]+ ) \"" "\\3" year "${line}" )
string ( STRIP ${ day } day )
string ( STRIP ${ month } month )
string ( STRIP ${ year } year )
list ( FIND MONTHS "${month}" month )
string ( LENGTH ${ day } day_length )
string ( LENGTH ${ month } month_length )
if ( day_length EQUAL 1 )
set ( day "0${day}" )
endif ( )
if ( month_length EQUAL 1 )
set ( month "0${month}" )
endif ( )
set ( ${ variable } "${year}${month}${day}" PARENT_SCOPE )
endfunction ( )
get_lammps_version ( ${ LAMMPS_SOURCE_DIR } /version.h LAMMPS_VERSION )
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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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include ( PreventInSourceBuilds )
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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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# check for files auto-generated by make-based buildsystem
# this is fast, so check for it all the time
message ( STATUS "Running check for auto-generated files from make-based build system" )
file ( GLOB SRC_AUTOGEN_FILES ${ LAMMPS_SOURCE_DIR } /style_*.h )
list ( APPEND SRC_AUTOGEN_FILES ${ LAMMPS_SOURCE_DIR } /lmpinstalledpkgs.h )
foreach ( _SRC ${ SRC_AUTOGEN_FILES } )
get_filename_component ( FILENAME "${_SRC}" NAME )
if ( EXISTS ${ LAMMPS_SOURCE_DIR } / ${ FILENAME } )
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message ( FATAL_ERROR "\n########################################################################\n"
" F o u n d h e a d e r file ( s ) g e n e r a t e d b y t h e m a k e - b a s e d b u i l d s y s t e m \ n "
" \ n "
" P l e a s e r u n \ n "
" m a k e - C $ { L A M M P S _ S O U R C E _ D I R } p u r g e \ n "
" t o r e m o v e \ n "
" ########################################################################")
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endif ( )
endforeach ( )
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######################################################################
# compiler tests
# these need ot be done early (before further tests).
#####################################################################
include ( CheckCCompilerFlag )
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if ( ${ CMAKE_CXX_COMPILER_ID } STREQUAL "Intel" )
set ( CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -restrict" )
endif ( )
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# GNU compiler features
if ( ${ CMAKE_CXX_COMPILER_ID } STREQUAL "GNU" )
option ( ENABLE_COVERAGE "Enable code coverage" OFF )
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mark_as_advanced ( ENABLE_COVERAGE )
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if ( ENABLE_COVERAGE )
set ( CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} --coverage" )
endif ( )
option ( ENABLE_SANITIZE_ADDRESS "Enable address sanitizer" OFF )
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mark_as_advanced ( ENABLE_SANITIZE_ADDRESS )
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if ( ENABLE_SANITIZE_ADDRESS )
set ( CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -fsanitize=address" )
endif ( )
option ( ENABLE_SANITIZE_UNDEFINED "Enable undefined behavior sanitizer" OFF )
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mark_as_advanced ( ENABLE_SANITIZE_UNDEFINED )
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if ( ENABLE_SANITIZE_UNDEFINED )
set ( CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -fsanitize=undefined" )
endif ( )
option ( ENABLE_SANITIZE_THREAD "Enable thread sanitizer" OFF )
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mark_as_advanced ( ENABLE_SANITIZE_THREAD )
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if ( ENABLE_SANITIZE_THREAD )
set ( CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -fsanitize=thread" )
endif ( )
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endif ( )
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########################################################################
# User input options #
########################################################################
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option ( BUILD_EXE "Build lmp binary" ON )
if ( BUILD_EXE )
set ( LAMMPS_MACHINE "" CACHE STRING "Suffix to append to lmp binary (WON'T enable any features automatically" )
mark_as_advanced ( LAMMPS_MACHINE )
if ( LAMMPS_MACHINE )
set ( LAMMPS_MACHINE "_${LAMMPS_MACHINE}" )
endif ( )
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set ( LAMMPS_BINARY lmp ${ LAMMPS_MACHINE } )
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endif ( )
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option ( BUILD_LIB "Build LAMMPS library" OFF )
if ( BUILD_LIB )
option ( BUILD_SHARED_LIBS "Build shared library" OFF )
if ( BUILD_SHARED_LIBS ) # for all pkg libs, mpi_stubs and linalg
set ( CMAKE_POSITION_INDEPENDENT_CODE ON )
endif ( )
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set ( LAMMPS_LIB_SUFFIX "" CACHE STRING "Suffix to append to liblammps and pkg-config file" )
mark_as_advanced ( LAMMPS_LIB_SUFFIX )
if ( LAMMPS_LIB_SUFFIX )
set ( LAMMPS_LIB_SUFFIX "_${LAMMPS_LIB_SUFFIX}" )
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endif ( )
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endif ( )
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if ( NOT BUILD_EXE AND NOT BUILD_LIB )
message ( FATAL_ERROR "You need to at least enable one of two following options: BUILD_LIB or BUILD_EXE" )
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endif ( )
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option ( CMAKE_VERBOSE_MAKEFILE "Generate verbose Makefiles" OFF )
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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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set ( DEFAULT_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS DIPOLE GRANULAR
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K S P A C E M A N Y B O D Y M C M E A M M E S S A G E M I S C M O L E C U L E P E R I R E A X R E P L I C A R I G I D S H O C K
S P I N S N A P S R D K I M P Y T H O N M S C G M P I I O V O R O N O I P O E M S L A T T E U S E R - A T C U S E R - A W P M D
U S E R - B O C S U S E R - C G D N A U S E R - M E S O 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 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 U S E R - M O F F F U S E R - M O L F I L E U S E R - N E T C D F
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U S E R - P H O N O N U S E R - P L U M E D U S E R - P T M U S E R - Q T B U S E R - R E A X C U S E R - S C A F A C O S
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U S E R - S D P D U S E R - S M D 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 - U E F 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 )
set ( OTHER_PACKAGES CORESHELL QEQ )
foreach ( PKG ${ DEFAULT_PACKAGES } )
option ( PKG_ ${ PKG } "Build ${PKG} Package" OFF )
endforeach ( )
foreach ( PKG ${ ACCEL_PACKAGES } ${ OTHER_PACKAGES } )
option ( PKG_ ${ PKG } "Build ${PKG} Package" OFF )
endforeach ( )
######################################################
# packages with special compiler needs or external libs
######################################################
if ( PKG_REAX OR PKG_MEAM OR PKG_USER-QUIP OR PKG_USER-QMMM OR PKG_LATTE OR PKG_USER-SCAFACOS )
enable_language ( Fortran )
endif ( )
if ( PKG_MEAM OR PKG_USER-H5MD OR PKG_USER-QMMM OR PKG_USER-SCAFACOS )
enable_language ( C )
endif ( )
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include_directories ( ${ LAMMPS_SOURCE_DIR } )
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# do MPI detection after language activation, if MPI for these language is required
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find_package ( MPI QUIET )
option ( BUILD_MPI "Build MPI version" ${ MPI_FOUND } )
if ( BUILD_MPI )
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find_package ( MPI REQUIRED )
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include_directories ( ${ MPI_CXX_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 ( )
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enable_language ( C )
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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_SIZES "smallbig" CACHE STRING "LAMMPS size limit" )
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set ( LAMMPS_SIZES_VALUES smallbig bigbig smallsmall )
set_property ( CACHE LAMMPS_SIZES PROPERTY STRINGS ${ LAMMPS_SIZES_VALUES } )
validate_option ( LAMMPS_SIZES LAMMPS_SIZES_VALUES )
string ( TOUPPER ${ LAMMPS_SIZES } LAMMPS_SIZES )
add_definitions ( -DLAMMPS_ ${ LAMMPS_SIZES } )
set ( LAMMPS_API_DEFINES "${LAMMPS_API_DEFINES} -DLAMMPS_${LAMMPS_SIZES}" )
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# posix_memalign is not available on Windows
if ( NOT ${ CMAKE_SYSTEM_NAME } STREQUAL "Windows" )
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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. Set to 0 to disable" )
if ( NOT ${ LAMMPS_MEMALIGN } STREQUAL "0" )
add_definitions ( -DLAMMPS_MEMALIGN= ${ LAMMPS_MEMALIGN } )
endif ( )
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endif ( )
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option ( LAMMPS_EXCEPTIONS "enable the use of C++ exceptions for error messages (useful for library interface)" OFF )
if ( LAMMPS_EXCEPTIONS )
add_definitions ( -DLAMMPS_EXCEPTIONS )
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set ( LAMMPS_API_DEFINES "${LAMMPS_API_DEFINES} -DLAMMPS_EXCEPTIONS" )
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endif ( )
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option ( CMAKE_VERBOSE_MAKEFILE "Verbose makefile" OFF )
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option ( ENABLE_TESTING "Enable testing" OFF )
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if ( ENABLE_TESTING AND BUILD_EXE )
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enable_testing ( )
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option ( LAMMPS_TESTING_SOURCE_DIR "Location of lammps-testing source directory" "" )
option ( LAMMPS_TESTING_GIT_TAG "Git tag of lammps-testing" "master" )
mark_as_advanced ( LAMMPS_TESTING_SOURCE_DIR LAMMPS_TESTING_GIT_TAG )
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if ( CMAKE_VERSION VERSION_GREATER "3.10.3" AND NOT LAMMPS_TESTING_SOURCE_DIR )
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include ( FetchContent )
FetchContent_Declare ( lammps-testing
G I T _ R E P O S I T O R Y h t t p s : / / g i t h u b . c o m / l a m m p s / l a m m p s - t e s t i n g . g i t
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G I T _ T A G $ { L A M M P S _ T E S T I N G _ G I T _ T A G }
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)
FetchContent_GetProperties ( lammps-testing )
if ( NOT lammps-testing_POPULATED )
message ( STATUS "Downloading tests..." )
FetchContent_Populate ( lammps-testing )
endif ( )
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set ( LAMMPS_TESTING_SOURCE_DIR ${ lammps-testing_SOURCE_DIR } )
elseif ( NOT LAMMPS_TESTING_SOURCE_DIR )
message ( WARNING "Full test-suite requires CMake >= 3.11 or copy of\n"
" h t t p s : / / g i t h u b . c o m / l a m m p s / l a m m p s - t e s t i n g i n L A M M P S _ T E S T I N G _ S O U R C E _ D I R " )
endif ( )
if ( EXISTS ${ LAMMPS_TESTING_SOURCE_DIR } )
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message ( STATUS "Running test discovery..." )
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file ( GLOB_RECURSE TEST_SCRIPTS ${ LAMMPS_TESTING_SOURCE_DIR } /tests/core/*/in.* )
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foreach ( script_path ${ TEST_SCRIPTS } )
get_filename_component ( TEST_NAME ${ script_path } EXT )
get_filename_component ( SCRIPT_NAME ${ script_path } NAME )
get_filename_component ( PARENT_DIR ${ script_path } DIRECTORY )
string ( SUBSTRING ${ TEST_NAME } 1 -1 TEST_NAME )
string ( REPLACE "-" "_" TEST_NAME ${ TEST_NAME } )
string ( REPLACE "+" "_" TEST_NAME ${ TEST_NAME } )
set ( TEST_NAME "test_core_${TEST_NAME}_serial" )
add_test ( ${ TEST_NAME } ${ CMAKE_BINARY_DIR } / ${ LAMMPS_BINARY } -in ${ SCRIPT_NAME } )
set_tests_properties ( ${ TEST_NAME } PROPERTIES WORKING_DIRECTORY ${ PARENT_DIR } )
endforeach ( )
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list ( LENGTH TEST_SCRIPTS NUM_TESTS )
message ( STATUS "Found ${NUM_TESTS} tests." )
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endif ( )
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endif ( )
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macro ( pkg_depends PKG1 PKG2 )
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if ( PKG_ ${ PKG1 } AND NOT ( PKG_ ${ PKG2 } OR BUILD_ ${ PKG2 } ) )
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message ( FATAL_ERROR "${PKG1} package needs LAMMPS to be build with ${PKG2}" )
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endif ( )
endmacro ( )
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# "hard" dependencies between packages resulting
# in an error instead of skipping over files
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pkg_depends ( MPIIO MPI )
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pkg_depends ( USER-ATC MANYBODY )
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pkg_depends ( USER-LB MPI )
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pkg_depends ( USER-PHONON KSPACE )
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pkg_depends ( USER-SCAFACOS MPI )
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find_package ( OpenMP QUIET )
option ( BUILD_OMP "Build with OpenMP support" ${ OpenMP_FOUND } )
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if ( BUILD_OMP OR PKG_KOKKOS OR PKG_USER-INTEL )
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find_package ( OpenMP REQUIRED )
set ( CMAKE_C_FLAGS "${CMAKE_C_FLAGS} ${OpenMP_C_FLAGS}" )
set ( CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${OpenMP_CXX_FLAGS}" )
endif ( )
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if ( PKG_KSPACE )
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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 ( ${ FFTW } _FOUND )
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set ( FFT "${FFTW}" CACHE STRING "FFT library for KSPACE package" )
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else ( )
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set ( FFT "KISS" CACHE STRING "FFT library for KSPACE package" )
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endif ( )
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set ( FFT_VALUES KISS ${ FFTW } MKL )
set_property ( CACHE FFT PROPERTY STRINGS ${ FFT_VALUES } )
validate_option ( FFT FFT_VALUES )
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string ( TOUPPER ${ FFT } FFT )
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if ( NOT FFT STREQUAL "KISS" )
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find_package ( ${ FFT } REQUIRED )
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if ( NOT FFT STREQUAL "FFTW3F" )
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add_definitions ( -DFFT_FFTW )
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else ( )
add_definitions ( -DFFT_ ${ FFT } )
endif ( )
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include_directories ( ${ ${FFT } _INCLUDE_DIRS} )
list ( APPEND LAMMPS_LINK_LIBS ${ ${FFT } _LIBRARIES} )
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else ( )
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add_definitions ( -DFFT_KISS )
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endif ( )
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set ( FFT_PACK "array" CACHE STRING "Optimization for FFT" )
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set ( FFT_PACK_VALUES array pointer memcpy )
set_property ( CACHE FFT_PACK PROPERTY STRINGS ${ FFT_PACK_VALUES } )
validate_option ( FFT_PACK FFT_PACK_VALUES )
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if ( NOT FFT_PACK STREQUAL "array" )
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string ( TOUPPER ${ FFT_PACK } FFT_PACK )
add_definitions ( -DFFT_PACK_ ${ FFT_PACK } )
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endif ( )
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endif ( )
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if ( PKG_MSCG OR PKG_USER-ATC OR PKG_USER-AWPMD OR PKG_USER-QUIP OR PKG_LATTE OR PKG_USER-PLUMED )
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find_package ( LAPACK )
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find_package ( BLAS )
if ( NOT LAPACK_FOUND OR NOT BLAS_FOUND )
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enable_language ( Fortran )
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file ( GLOB LAPACK_SOURCES ${ LAMMPS_LIB_SOURCE_DIR } /linalg/[^.]*.[fF] )
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add_library ( linalg STATIC ${ LAPACK_SOURCES } )
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set ( LAPACK_LIBRARIES linalg )
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else ( )
list ( APPEND LAPACK_LIBRARIES ${ BLAS_LIBRARIES } )
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endif ( )
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endif ( )
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if ( PKG_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 ( BUILD_LIB AND BUILD_SHARED_LIBS )
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if ( NOT PYTHON_INSTDIR )
execute_process ( COMMAND ${ PYTHON_EXECUTABLE }
- 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 } ' ) ) "
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 ( )
install ( FILES ${ CMAKE_CURRENT_SOURCE_DIR } /../python/lammps.py DESTINATION ${ PYTHON_INSTDIR } )
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endif ( )
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endif ( )
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find_package ( JPEG QUIET )
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option ( WITH_JPEG "Enable JPEG support" ${ JPEG_FOUND } )
if ( WITH_JPEG )
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find_package ( JPEG REQUIRED )
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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 QUIET )
find_package ( ZLIB QUIET )
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if ( PNG_FOUND AND ZLIB_FOUND )
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option ( WITH_PNG "Enable PNG support" ON )
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else ( )
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option ( WITH_PNG "Enable PNG support" OFF )
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endif ( )
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if ( WITH_PNG )
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find_package ( PNG REQUIRED )
find_package ( ZLIB REQUIRED )
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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 )
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option ( WITH_GZIP "Enable GZIP support" ${ GZIP_FOUND } )
if ( WITH_GZIP )
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if ( NOT GZIP_FOUND )
message ( FATAL_ERROR "gzip executable not found" )
endif ( )
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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 )
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option ( WITH_FFMPEG "Enable FFMPEG support" ${ FFMPEG_FOUND } )
if ( WITH_FFMPEG )
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if ( NOT FFMPEG_FOUND )
message ( FATAL_ERROR "ffmpeg executable not found" )
endif ( )
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add_definitions ( -DLAMMPS_FFMPEG )
endif ( )
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if ( BUILD_SHARED_LIBS )
set ( CONFIGURE_REQUEST_PIC "--with-pic" )
set ( CMAKE_REQUEST_PIC "-DCMAKE_POSITION_INDEPENDENT_CODE=${CMAKE_POSITION_INDEPENDENT_CODE}" )
else ( )
set ( CONFIGURE_REQUEST_PIC "" )
set ( CMAKE_REQUEST_PIC "" )
endif ( )
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if ( PKG_VORONOI )
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option ( DOWNLOAD_VORO "Download and compile the Voro++ library instead of using an already installed one" OFF )
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if ( DOWNLOAD_VORO )
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message ( STATUS "Voro++ download requested - we will build our own" )
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include ( ExternalProject )
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if ( BUILD_SHARED_LIBS )
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set ( VORO_BUILD_OPTIONS CXX= "${CMAKE_CXX_COMPILER}" CFLAGS= "${CMAKE_POSITION_INDEPENDENT_CODE} ${CMAKE_C_FLAGS}" )
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else ( )
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set ( VORO_BUILD_OPTIONS CXX= "${CMAKE_CXX_COMPILER}" CFLAGS= "${CMAKE_C_FLAGS}" )
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endif ( )
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ExternalProject_Add ( voro_build
U R L h t t p : / / m a t h . l b l . g o v / v o r o + + / d o w n l o a d / d i r / v o r o + + - 0 . 4 . 6 . t a r . g z
U R L _ M D 5 2 3 3 8 b 8 2 4 c 3 b 7 b 2 5 5 9 0 e 1 8 e 8 d f 5 d 6 8 a f 9
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C O N F I G U R E _ C O M M A N D " " B U I L D _ C O M M A N D m a k e $ { V O R O _ B U I L D _ O P T I O N S } B U I L D _ I N _ S O U R C E 1 I N S T A L L _ C O M M A N D " "
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)
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 )
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message ( FATAL_ERROR "Voro++ library not found. Help CMake to find it by setting VORO_LIBRARY and VORO_INCLUDE_DIR, or set DOWNLOAD_VORO=ON to download it" )
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endif ( )
endif ( )
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include_directories ( ${ VORO_INCLUDE_DIRS } )
list ( APPEND LAMMPS_LINK_LIBS ${ VORO_LIBRARIES } )
endif ( )
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if ( PKG_LATTE )
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option ( DOWNLOAD_LATTE "Download the LATTE library instead of using an already installed one" OFF )
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if ( DOWNLOAD_LATTE )
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if ( CMAKE_VERSION VERSION_LESS "3.7" ) # due to SOURCE_SUBDIR
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message ( FATAL_ERROR "For downlading LATTE you need at least cmake-3.7" )
endif ( )
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message ( STATUS "LATTE download requested - we will build our own" )
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include ( ExternalProject )
ExternalProject_Add ( latte_build
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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 . 2 . 1 . t a r . g z
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U R L _ M D 5 8 5 a c 4 1 4 f d a d a 2 d 0 4 6 1 9 c 8 f 9 3 6 3 4 4 d f 1 4
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S O U R C E _ S U B D I R c m a k e
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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 > $ { C M A K E _ R E Q U E S T _ P I C }
)
endif ( )
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ExternalProject_get_property ( latte_build INSTALL_DIR )
set ( LATTE_LIBRARIES ${ INSTALL_DIR } / ${ CMAKE_INSTALL_LIBDIR } /liblatte.a )
list ( APPEND LAMMPS_DEPS latte_build )
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else ( )
find_package ( LATTE )
if ( NOT LATTE_FOUND )
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message ( FATAL_ERROR "LATTE library not found, help CMake to find it by setting LATTE_LIBRARY, or set DOWNLOAD_LATTE=ON to download it" )
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endif ( )
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endif ( )
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list ( APPEND LAMMPS_LINK_LIBS ${ LATTE_LIBRARIES } ${ LAPACK_LIBRARIES } )
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endif ( )
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if ( PKG_USER-SCAFACOS )
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find_package ( GSL REQUIRED )
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option ( DOWNLOAD_SCAFACOS "Download ScaFaCoS library instead of using an already installed one" OFF )
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if ( DOWNLOAD_SCAFACOS )
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message ( STATUS "ScaFaCoS download requested - we will build our own" )
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include ( ExternalProject )
ExternalProject_Add ( scafacos_build
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U R L h t t p s : / / g i t h u b . c o m / s c a f a c o s / s c a f a c o s / r e l e a s e s / d o w n l o a d / v 1 . 0 . 1 / s c a f a c o s - 1 . 0 . 1 . t a r . g z
U R L _ M D 5 b d 4 6 d 7 4 e 3 2 9 6 b d 8 a 4 4 4 d 7 3 1 b b 1 0 c 1 7 3 8
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C O N F I G U R E _ C O M M A N D < S O U R C E _ D I R > / c o n f i g u r e - - p r e f i x = < I N S T A L L _ D I R > - - d i s a b l e - d o c
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- - e n a b l e - f c s - s o l v e r s = f m m , p 2 n f f t , d i r e c t , e w a l d , p 3 m
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- - w i t h - i n t e r n a l - f f t w - - w i t h - i n t e r n a l - p f f t
- - w i t h - i n t e r n a l - p n f f t $ { C O N F I G U R E _ R E Q U E S T _ P I C }
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F C = $ { C M A K E _ M P I _ F o r t r a n _ C O M P I L E R }
C X X = $ { C M A K E _ M P I _ C X X _ C O M P I L E R }
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C C = $ { C M A K E _ M P I _ C _ C O M P I L E R }
F 7 7 =
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)
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ExternalProject_get_property ( scafacos_build INSTALL_DIR )
set ( SCAFACOS_BUILD_DIR ${ INSTALL_DIR } )
set ( SCAFACOS_INCLUDE_DIRS ${ SCAFACOS_BUILD_DIR } /include )
list ( APPEND LAMMPS_DEPS scafacos_build )
# list and order from pkg_config file of ScaFaCoS build
list ( APPEND LAMMPS_LINK_LIBS ${ SCAFACOS_BUILD_DIR } /lib/libfcs.a )
list ( APPEND LAMMPS_LINK_LIBS ${ SCAFACOS_BUILD_DIR } /lib/libfcs_direct.a )
list ( APPEND LAMMPS_LINK_LIBS ${ SCAFACOS_BUILD_DIR } /lib/libfcs_ewald.a )
list ( APPEND LAMMPS_LINK_LIBS ${ SCAFACOS_BUILD_DIR } /lib/libfcs_fmm.a )
list ( APPEND LAMMPS_LINK_LIBS ${ SCAFACOS_BUILD_DIR } /lib/libfcs_p2nfft.a )
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list ( APPEND LAMMPS_LINK_LIBS ${ SCAFACOS_BUILD_DIR } /lib/libfcs_p3m.a )
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list ( APPEND LAMMPS_LINK_LIBS ${ GSL_LIBRARIES } )
list ( APPEND LAMMPS_LINK_LIBS ${ SCAFACOS_BUILD_DIR } /lib/libfcs_near.a )
list ( APPEND LAMMPS_LINK_LIBS ${ SCAFACOS_BUILD_DIR } /lib/libfcs_gridsort.a )
list ( APPEND LAMMPS_LINK_LIBS ${ SCAFACOS_BUILD_DIR } /lib/libfcs_resort.a )
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list ( APPEND LAMMPS_LINK_LIBS ${ SCAFACOS_BUILD_DIR } /lib/libfcs_redist.a )
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list ( APPEND LAMMPS_LINK_LIBS ${ SCAFACOS_BUILD_DIR } /lib/libfcs_common.a )
list ( APPEND LAMMPS_LINK_LIBS ${ SCAFACOS_BUILD_DIR } /lib/libfcs_pnfft.a )
list ( APPEND LAMMPS_LINK_LIBS ${ SCAFACOS_BUILD_DIR } /lib/libfcs_pfft.a )
list ( APPEND LAMMPS_LINK_LIBS ${ SCAFACOS_BUILD_DIR } /lib/libfcs_fftw3_mpi.a )
list ( APPEND LAMMPS_LINK_LIBS ${ SCAFACOS_BUILD_DIR } /lib/libfcs_fftw3.a )
list ( APPEND LAMMPS_LINK_LIBS ${ MPI_Fortran_LIBRARIES } )
list ( APPEND LAMMPS_LINK_LIBS ${ MPI_C_LIBRARIES } )
else ( )
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FIND_PACKAGE ( PkgConfig REQUIRED )
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PKG_CHECK_MODULES ( SCAFACOS scafacos REQUIRED )
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list ( APPEND LAMMPS_LINK_LIBS ${ SCAFACOS_LDFLAGS } )
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endif ( )
include_directories ( ${ SCAFACOS_INCLUDE_DIRS } )
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endif ( )
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if ( PKG_USER-PLUMED )
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find_package ( GSL REQUIRED )
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set ( PLUMED_MODE "static" CACHE STRING "Linkage mode for Plumed2 library" )
set ( PLUMED_MODE_VALUES static shared runtime )
set_property ( CACHE PLUMED_MODE PROPERTY STRINGS ${ PLUMED_MODE_VALUES } )
validate_option ( PLUMED_MODE PLUMED_MODE_VALUES )
string ( TOUPPER ${ PLUMED_MODE } PLUMED_MODE )
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option ( DOWNLOAD_PLUMED "Download Plumed package instead of using an already installed one" OFF )
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if ( DOWNLOAD_PLUMED )
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message ( STATUS "PLUMED download requested - we will build our own" )
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include ( ExternalProject )
ExternalProject_Add ( plumed_build
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U R L h t t p s : / / g i t h u b . c o m / p l u m e d / p l u m e d 2 / r e l e a s e s / d o w n l o a d / v 2 . 4 . 3 / p l u m e d - s r c - 2 . 4 . 3 . t g z
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U R L _ M D 5 b 1 b e 7 c 4 8 9 7 1 6 2 7 f e b c 1 1 c 6 1 b 7 0 7 6 7 f c 5
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B U I L D _ I N _ S O U R C E 1
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C O N F I G U R E _ C O M M A N D < S O U R C E _ D I R > / c o n f i g u r e - - p r e f i x = < I N S T A L L _ D I R > $ { C O N F I G U R E _ R E Q U E S T _ P I C } )
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ExternalProject_get_property ( plumed_build INSTALL_DIR )
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set ( PLUMED_INSTALL_DIR ${ INSTALL_DIR } )
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list ( APPEND LAMMPS_DEPS plumed_build )
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if ( PLUMED_MODE STREQUAL "STATIC" )
add_definitions ( -D__PLUMED_WRAPPER_CXX=1 )
list ( APPEND LAMMPS_LINK_LIBS ${ PLUMED_INSTALL_DIR } /lib/plumed/obj/kernel.o
" $ { P L U M E D _ I N S T A L L _ D I R } / l i b / p l u m e d / o b j / P l u m e d S t a t i c . o " $ { G S L _ L I B R A R I E S } $ { C M A K E _ D L _ L I B S } $ { L A P A C K _ L I B R A R I E S } )
elseif ( PLUMED_MODE STREQUAL "SHARED" )
list ( APPEND LAMMPS_LINK_LIBS ${ PLUMED_INSTALL_DIR } /lib/libplumed.so ${ CMAKE_DL_LIBS } )
elseif ( PLUMED_MODE STREQUAL "RUNTIME" )
add_definitions ( -D__PLUMED_HAS_DLOPEN=1 -D__PLUMED_DEFAULT_KERNEL= ${ PLUMED_INSTALL_DIR } /lib/libplumedKernel.so )
list ( APPEND LAMMPS_LINK_LIBS ${ PLUMED_INSTALL_DIR } /lib/libplumedWrapper.a -rdynamic ${ CMAKE_DL_LIBS } )
endif ( )
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set ( PLUMED_INCLUDE_DIRS "${PLUMED_INSTALL_DIR}/include" )
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else ( )
find_package ( PkgConfig REQUIRED )
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pkg_check_modules ( PLUMED plumed REQUIRED )
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if ( PLUMED_MODE STREQUAL "STATIC" )
add_definitions ( -D__PLUMED_WRAPPER_CXX=1 )
include ( ${ PLUMED_LIBDIR } /plumed/src/lib/Plumed.cmake.static )
elseif ( PLUMED_MODE STREQUAL "SHARED" )
include ( ${ PLUMED_LIBDIR } /plumed/src/lib/Plumed.cmake.shared )
elseif ( PLUMED_MODE STREQUAL "RUNTIME" )
add_definitions ( -D__PLUMED_HAS_DLOPEN=1 -D__PLUMED_DEFAULT_KERNEL= ${ PLUMED_LIBDIR } /libplumedKernel.so )
include ( ${ PLUMED_LIBDIR } /plumed/src/lib/Plumed.cmake.runtime )
endif ( )
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list ( APPEND LAMMPS_LINK_LIBS ${ PLUMED_LOAD } )
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endif ( )
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include_directories ( ${ PLUMED_INCLUDE_DIRS } )
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endif ( )
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if ( PKG_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 ( )
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if ( PKG_USER-NETCDF )
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find_package ( NetCDF REQUIRED )
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include_directories ( ${ NETCDF_INCLUDE_DIRS } )
list ( APPEND LAMMPS_LINK_LIBS ${ NETCDF_LIBRARIES } )
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add_definitions ( -DLMP_HAS_NETCDF -DNC_64BIT_DATA=0x0020 )
endif ( )
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if ( PKG_USER-SMD )
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option ( DOWNLOAD_EIGEN3 "Download Eigen3 instead of using an already installed one)" OFF )
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if ( DOWNLOAD_EIGEN3 )
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message ( STATUS "Eigen3 download requested - we will build our own" )
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include ( ExternalProject )
ExternalProject_Add ( Eigen3_build
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U R L h t t p : / / b i t b u c k e t . o r g / e i g e n / e i g e n / g e t / 3 . 3 . 4 . t a r . g z
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U R L _ M D 5 1 a 4 7 e 7 8 e f e 3 6 5 a 9 7 d e 0 c 0 2 2 d 1 2 7 6 0 7 c 3
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C O N F I G U R E _ C O M M A N D " " B U I L D _ C O M M A N D " " I N S T A L L _ C O M M A N D " "
)
ExternalProject_get_property ( Eigen3_build SOURCE_DIR )
set ( EIGEN3_INCLUDE_DIR ${ SOURCE_DIR } )
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list ( APPEND LAMMPS_DEPS Eigen3_build )
else ( )
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find_package ( Eigen3 NO_MODULE )
mark_as_advanced ( Eigen3_DIR )
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if ( NOT EIGEN3_FOUND )
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message ( FATAL_ERROR "Eigen3 not found, help CMake to find it by setting EIGEN3_INCLUDE_DIR, or set DOWNLOAD_EIGEN3=ON to download it" )
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endif ( )
endif ( )
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include_directories ( ${ EIGEN3_INCLUDE_DIR } )
endif ( )
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if ( PKG_USER-QUIP )
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find_package ( QUIP REQUIRED )
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list ( APPEND LAMMPS_LINK_LIBS ${ QUIP_LIBRARIES } ${ LAPACK_LIBRARIES } )
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endif ( )
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if ( PKG_USER-QMMM )
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message ( WARNING "Building QMMM with CMake is still experimental" )
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find_package ( QE REQUIRED )
include_directories ( ${ QE_INCLUDE_DIRS } )
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list ( APPEND LAMMPS_LINK_LIBS ${ QE_LIBRARIES } )
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endif ( )
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if ( PKG_USER-VTK )
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find_package ( VTK REQUIRED NO_MODULE )
include ( ${ VTK_USE_FILE } )
add_definitions ( -DLAMMPS_VTK )
list ( APPEND LAMMPS_LINK_LIBS ${ VTK_LIBRARIES } )
endif ( )
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if ( PKG_KIM )
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option ( DOWNLOAD_KIM "Download KIM-API v1 from OpenKIM instead of using an already installed one)" OFF )
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if ( DOWNLOAD_KIM )
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message ( STATUS "KIM-API v1 download requested - we will build our own" )
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include ( ExternalProject )
ExternalProject_Add ( kim_build
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U R L h t t p s : / / g i t h u b . c o m / o p e n k i m / k i m - a p i / a r c h i v e / v 1 . 9 . 5 . t a r . g z
U R L _ M D 5 9 f 6 6 e f c 1 2 8 d a 3 3 0 3 9 e 3 0 6 5 9 f 3 6 f c 6 d 0 0
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B U I L D _ I N _ S O U R C E 1
C O N F I G U R E _ C O M M A N D < S O U R C E _ D I R > / c o n f i g u r e - - p r e f i x = < I N S T A L L _ D I R >
)
ExternalProject_get_property ( kim_build INSTALL_DIR )
set ( KIM_INCLUDE_DIRS ${ INSTALL_DIR } /include/kim-api-v1 )
set ( KIM_LIBRARIES ${ INSTALL_DIR } /lib/libkim-api-v1.so )
list ( APPEND LAMMPS_DEPS kim_build )
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else ( )
find_package ( KIM )
if ( NOT KIM_FOUND )
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message ( FATAL_ERROR "KIM-API v1 not found, help CMake to find it by setting KIM_LIBRARY and KIM_INCLUDE_DIR, or set DOWNLOAD_KIM=ON to download it" )
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endif ( )
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endif ( )
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list ( APPEND LAMMPS_LINK_LIBS ${ KIM_LIBRARIES } )
include_directories ( ${ KIM_INCLUDE_DIRS } )
endif ( )
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if ( PKG_MESSAGE )
option ( MESSAGE_ZMQ "Use ZeroMQ in MESSAGE package" OFF )
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file ( GLOB_RECURSE cslib_SOURCES ${ LAMMPS_LIB_SOURCE_DIR } /message/cslib/[^.]*.F
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$ { L A M M P S _ L I B _ S O U R C E _ D I R } / m e s s a g e / c s l i b / [ ^ . ] * . c
$ { L A M M P S _ L I B _ S O U R C E _ D I R } / m e s s a g e / c s l i b / [ ^ . ] * . c p p )
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if ( BUILD_SHARED_LIBS )
add_library ( cslib SHARED ${ cslib_SOURCES } )
else ( )
add_library ( cslib STATIC ${ cslib_SOURCES } )
endif ( )
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if ( BUILD_MPI )
target_compile_definitions ( cslib PRIVATE -DMPI_YES )
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set_target_properties ( cslib PROPERTIES OUTPUT_NAME "csmpi" )
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else ( )
target_compile_definitions ( cslib PRIVATE -DMPI_NO )
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set_target_properties ( cslib PROPERTIES OUTPUT_NAME "csnompi" )
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endif ( )
if ( MESSAGE_ZMQ )
target_compile_definitions ( cslib PRIVATE -DZMQ_YES )
find_package ( ZMQ REQUIRED )
target_include_directories ( cslib PRIVATE ${ ZMQ_INCLUDE_DIRS } )
target_link_libraries ( cslib PUBLIC ${ ZMQ_LIBRARIES } )
else ( )
target_compile_definitions ( cslib PRIVATE -DZMQ_NO )
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target_include_directories ( cslib PRIVATE ${ LAMMPS_LIB_SOURCE_DIR } /message/cslib/src/STUBS_ZMQ )
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endif ( )
list ( APPEND LAMMPS_LINK_LIBS cslib )
include_directories ( ${ LAMMPS_LIB_SOURCE_DIR } /message/cslib/src )
endif ( )
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if ( PKG_MSCG )
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find_package ( GSL REQUIRED )
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option ( DOWNLOAD_MSCG "Download MSCG library instead of using an already installed one)" OFF )
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if ( DOWNLOAD_MSCG )
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if ( CMAKE_VERSION VERSION_LESS "3.7" ) # due to SOURCE_SUBDIR
message ( FATAL_ERROR "For downlading MSCG you need at least cmake-3.7" )
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endif ( )
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include ( ExternalProject )
if ( NOT LAPACK_FOUND )
set ( EXTRA_MSCG_OPTS "-DLAPACK_LIBRARIES=${CMAKE_CURRENT_BINARY_DIR}/liblinalg.a" )
endif ( )
ExternalProject_Add ( mscg_build
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U R L 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 / 1 . 7 . 3 . 1 . t a r . g z
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U R L _ M D 5 8 c 4 5 e 2 6 9 e e 1 3 f 6 0 b 3 0 3 e d d 7 8 2 3 8 6 6 a 9 1
S O U R C E _ S U B D I R s r c / C M a k e
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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 > $ { C M A K E _ R E Q U E S T _ P I C } $ { E X T R A _ M S C G _ O P T S }
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B U I L D _ C O M M A N D m a k e m s c g I N S T A L L _ C O M M A N D " "
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)
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ExternalProject_get_property ( mscg_build BINARY_DIR )
set ( MSCG_LIBRARIES ${ BINARY_DIR } /libmscg.a )
ExternalProject_get_property ( mscg_build SOURCE_DIR )
set ( MSCG_INCLUDE_DIRS ${ SOURCE_DIR } /src )
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list ( APPEND LAMMPS_DEPS mscg_build )
if ( NOT LAPACK_FOUND )
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file ( MAKE_DIRECTORY ${ MSCG_INCLUDE_DIRS } )
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add_dependencies ( mscg_build linalg )
endif ( )
else ( )
find_package ( MSCG )
if ( NOT MSCG_FOUND )
message ( FATAL_ERROR "MSCG not found, help CMake to find it by setting MSCG_LIBRARY and MSCG_INCLUDE_DIRS, or set DOWNLOAD_MSCG=ON to download it" )
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endif ( )
endif ( )
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list ( APPEND LAMMPS_LINK_LIBS ${ MSCG_LIBRARIES } ${ GSL_LIBRARIES } ${ LAPACK_LIBRARIES } )
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include_directories ( ${ MSCG_INCLUDE_DIRS } )
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endif ( )
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if ( PKG_COMPRESS )
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find_package ( ZLIB REQUIRED )
include_directories ( ${ ZLIB_INCLUDE_DIRS } )
list ( APPEND LAMMPS_LINK_LIBS ${ ZLIB_LIBRARIES } )
endif ( )
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# the windows version of LAMMPS requires a couple extra libraries
if ( ${ CMAKE_SYSTEM_NAME } STREQUAL "Windows" )
list ( APPEND LAMMPS_LINK_LIBS -lwsock32 -lpsapi )
endif ( )
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########################################################################
# Basic system tests (standard libraries, headers, functions, types) #
########################################################################
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include ( CheckIncludeFileCXX )
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foreach ( HEADER math.h )
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check_include_file_cxx ( ${ HEADER } FOUND_ ${ HEADER } )
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if ( NOT FOUND_ ${ HEADER } )
message ( FATAL_ERROR "Could not find needed header - ${HEADER}" )
endif ( NOT FOUND_ ${ HEADER } )
endforeach ( HEADER )
set ( MATH_LIBRARIES "m" CACHE STRING "math library" )
mark_as_advanced ( MATH_LIBRARIES )
include ( CheckLibraryExists )
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if ( CMAKE_VERSION VERSION_LESS "3.4" )
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enable_language ( C ) # check_library_exists isn't supported without a C compiler before v3.4
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endif ( )
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# RB: disabled this check because it breaks with KOKKOS CUDA enabled
#foreach(FUNC sin cos)
# check_library_exists(${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 } )
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set ( ${ PKG } _SOURCES_DIR ${ LAMMPS_SOURCE_DIR } / ${ PKG } )
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file ( GLOB ${ PKG } _SOURCES ${ ${PKG } _SOURCES_DIR}/[^.]*.cpp )
file ( GLOB ${ PKG } _HEADERS ${ ${PKG } _SOURCES_DIR}/[^.]*.h )
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# check for package files in src directory due to old make system
DetectBuildSystemConflict ( ${ LAMMPS_SOURCE_DIR } ${ ${PKG } _SOURCES} ${ ${PKG } _HEADERS} )
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if ( PKG_ ${ 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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# packages that need defines set
foreach ( PKG MPIIO )
if ( PKG_ ${ PKG } )
add_definitions ( -DLMP_ ${ PKG } )
endif ( )
endforeach ( )
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# dedicated check for entire contents of accelerator packages
foreach ( PKG ${ ACCEL_PACKAGES } )
set ( ${ PKG } _SOURCES_DIR ${ LAMMPS_SOURCE_DIR } / ${ PKG } )
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file ( GLOB ${ PKG } _SOURCES ${ ${PKG } _SOURCES_DIR}/[^.]*.cpp )
file ( GLOB ${ PKG } _HEADERS ${ ${PKG } _SOURCES_DIR}/[^.]*.h )
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# check for package files in src directory due to old make system
DetectBuildSystemConflict ( ${ LAMMPS_SOURCE_DIR } ${ ${PKG } _SOURCES} ${ ${PKG } _HEADERS} )
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 ( PKG_ ${ SIMPLE_LIB } )
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string ( REGEX REPLACE "^USER-" "" PKG_LIB "${SIMPLE_LIB}" )
string ( TOLOWER "${PKG_LIB}" PKG_LIB )
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file ( GLOB_RECURSE ${ PKG_LIB } _SOURCES
$ { L A M M P S _ L I B _ S O U R C E _ D I R } / $ { P K G _ L I B } / [ ^ . ] * . 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 )
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target_include_directories ( h5md PUBLIC ${ LAMMPS_LIB_SOURCE_DIR } /h5md/include ${ HDF5_INCLUDE_DIRS } )
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elseif ( PKG_LIB STREQUAL colvars )
target_compile_options ( colvars PRIVATE -DLEPTON )
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target_include_directories ( colvars PRIVATE ${ LAMMPS_LIB_SOURCE_DIR } /colvars/lepton/include )
target_include_directories ( colvars PUBLIC ${ LAMMPS_LIB_SOURCE_DIR } /colvars )
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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 ( PKG_USER-AWPMD )
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target_link_libraries ( awpmd ${ LAPACK_LIBRARIES } )
endif ( )
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if ( PKG_USER-ATC )
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target_link_libraries ( atc ${ LAPACK_LIBRARIES } )
endif ( )
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if ( PKG_USER-H5MD )
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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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include_directories ( ${ HDF5_INCLUDE_DIRS } )
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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 ( PKG_CORESHELL )
set ( CORESHELL_SOURCES_DIR ${ LAMMPS_SOURCE_DIR } /CORESHELL )
set ( CORESHELL_SOURCES )
set_property ( GLOBAL PROPERTY "CORESHELL_SOURCES" "${CORESHELL_SOURCES}" )
# detects styles which have a CORESHELL version
RegisterStylesExt ( ${ CORESHELL_SOURCES_DIR } cs CORESHELL_SOURCES )
get_property ( CORESHELL_SOURCES GLOBAL PROPERTY CORESHELL_SOURCES )
list ( APPEND LIB_SOURCES ${ CORESHELL_SOURCES } )
include_directories ( ${ CORESHELL_SOURCES_DIR } )
endif ( )
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# Fix qeq/fire requires MANYBODY (i.e. COMB and COMB3) to be installed
if ( PKG_QEQ )
set ( QEQ_SOURCES_DIR ${ LAMMPS_SOURCE_DIR } /QEQ )
file ( GLOB QEQ_HEADERS ${ QEQ_SOURCES_DIR } /fix*.h )
file ( GLOB QEQ_SOURCES ${ QEQ_SOURCES_DIR } /fix*.cpp )
if ( NOT PKG_MANYBODY )
list ( REMOVE_ITEM QEQ_HEADERS ${ QEQ_SOURCES_DIR } /fix_qeq_fire.h )
list ( REMOVE_ITEM QEQ_SOURCES ${ QEQ_SOURCES_DIR } /fix_qeq_fire.cpp )
endif ( )
set_property ( GLOBAL PROPERTY "QEQ_SOURCES" "${QEQ_SOURCES}" )
foreach ( MY_HEADER ${ QEQ_HEADERS } )
AddStyleHeader ( ${ MY_HEADER } FIX )
endforeach ( )
get_property ( QEQ_SOURCES GLOBAL PROPERTY QEQ_SOURCES )
list ( APPEND LIB_SOURCES ${ QEQ_SOURCES } )
include_directories ( ${ QEQ_SOURCES_DIR } )
endif ( )
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if ( PKG_USER-OMP )
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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
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$ { U S E R - O M P _ S O U R C E S _ D I R } / f i x _ o m p . c p p
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$ { 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
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$ { 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
$ { U S E R - O M P _ S O U R C E S _ D I R } / d o m a i n _ o m p . c p p )
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add_definitions ( -DLMP_USER_OMP )
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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 ( ${ USER-OMP_SOURCES_DIR } omp OMP_SOURCES )
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RegisterFixStyle ( "${USER-OMP_SOURCES_DIR}/fix_omp.h" )
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get_property ( USER-OMP_SOURCES GLOBAL PROPERTY OMP_SOURCES )
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# manually add package dependent source files from USER-OMP that do not provide styles
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if ( PKG_ASPHERE )
list ( APPEND USER-OMP_SOURCES ${ USER-OMP_SOURCES_DIR } /fix_nh_asphere_omp.cpp )
endif ( )
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if ( PKG_RIGID )
list ( APPEND USER-OMP_SOURCES ${ USER-OMP_SOURCES_DIR } /fix_rigid_nh_omp.cpp )
endif ( )
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if ( PKG_USER-REAXC )
list ( APPEND USER-OMP_SOURCES ${ USER-OMP_SOURCES_DIR } /reaxc_bond_orders_omp.cpp
$ { U S E R - O M P _ S O U R C E S _ D I R } / r e a x c _ h y d r o g e n _ b o n d s _ o m p . c p p
$ { U S E R - O M P _ S O U R C E S _ D I R } / r e a x c _ n o n b o n d e d _ o m p . c p p
$ { U S E R - O M P _ S O U R C E S _ D I R } / r e a x c _ b o n d s _ o m p . c p p
$ { U S E R - O M P _ S O U R C E S _ D I R } / r e a x c _ i n i t _ m d _ o m p . c p p
$ { U S E R - O M P _ S O U R C E S _ D I R } / r e a x c _ t o r s i o n _ a n g l e s _ o m p . c p p
$ { U S E R - O M P _ S O U R C E S _ D I R } / r e a x c _ f o r c e s _ o m p . c p p
$ { U S E R - O M P _ S O U R C E S _ D I R } / r e a x c _ m u l t i _ b o d y _ o m p . c p p
$ { U S E R - O M P _ S O U R C E S _ D I R } / r e a x c _ v a l e n c e _ a n g l e s _ o m p . c p p )
endif ( )
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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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# Fix rigid/meso requires RIGID to be installed
if ( PKG_USER-SDPD )
set ( USER-SDPD_SOURCES_DIR ${ LAMMPS_SOURCE_DIR } /USER-SDPD )
get_property ( hlist GLOBAL PROPERTY FIX )
if ( NOT PKG_RIGID )
list ( REMOVE_ITEM hlist ${ USER-SDPD_SOURCES_DIR } /fix_rigid_meso.h )
list ( REMOVE_ITEM LIB_SOURCES ${ USER-SDPD_SOURCES_DIR } /fix_rigid_meso.cpp )
endif ( )
set_property ( GLOBAL PROPERTY FIX "${hlist}" )
include_directories ( ${ USER-SDPD_SOURCES_DIR } )
endif ( )
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if ( PKG_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
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$ { K O K K O S _ P K G _ S O U R C E S _ D I R } / n b 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 } / n p a i r _ k o k k o s . c p p
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$ { 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 )
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if ( PKG_KSPACE )
list ( APPEND KOKKOS_PKG_SOURCES ${ KOKKOS_PKG_SOURCES_DIR } /gridcomm_kokkos.cpp )
endif ( )
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set_property ( GLOBAL PROPERTY "KOKKOS_PKG_SOURCES" "${KOKKOS_PKG_SOURCES}" )
# detects styles which have KOKKOS version
RegisterStylesExt ( ${ KOKKOS_PKG_SOURCES_DIR } kokkos KOKKOS_PKG_SOURCES )
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# register kokkos-only styles
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RegisterNBinStyle ( ${ KOKKOS_PKG_SOURCES_DIR } /nbin_kokkos.h )
RegisterNPairStyle ( ${ KOKKOS_PKG_SOURCES_DIR } /npair_kokkos.h )
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if ( PKG_USER-DPD )
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get_property ( KOKKOS_PKG_SOURCES GLOBAL PROPERTY KOKKOS_PKG_SOURCES )
list ( APPEND KOKKOS_PKG_SOURCES ${ KOKKOS_PKG_SOURCES_DIR } /npair_ssa_kokkos.cpp )
RegisterNPairStyle ( ${ KOKKOS_PKG_SOURCES_DIR } /npair_ssa_kokkos.h )
set_property ( GLOBAL PROPERTY "KOKKOS_PKG_SOURCES" "${KOKKOS_PKG_SOURCES}" )
endif ( )
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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 ( PKG_OPT )
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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 ( PKG_USER-INTEL )
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find_package ( TBB REQUIRED )
find_package ( MKL REQUIRED )
if ( NOT CMAKE_CXX_COMPILER_ID STREQUAL "Intel" )
message ( FATAL_ERROR "USER-INTEL is only useful together with intel compiler" )
endif ( )
if ( CMAKE_CXX_COMPILER_VERSION VERSION_LESS 16 )
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message ( FATAL_ERROR "USER-INTEL needs at least a 2016 intel compiler, found ${CMAKE_CXX_COMPILER_VERSION}" )
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endif ( )
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if ( NOT BUILD_OMP )
message ( FATAL_ERROR "USER-INTEL requires OpenMP" )
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endif ( )
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if ( NOT ${ LAMMPS_MEMALIGN } STREQUAL "64" )
message ( FATAL_ERROR "USER-INTEL is only useful with LAMMPS_MEMALIGN=64" )
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endif ( )
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set ( INTEL_ARCH "cpu" CACHE STRING "Architectures used by USER-INTEL (cpu or knl)" )
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set ( INTEL_ARCH_VALUES cpu knl )
set_property ( CACHE INTEL_ARCH PROPERTY STRINGS ${ INTEL_ARCH_VALUES } )
validate_option ( INTEL_ARCH INTEL_ARCH_VALUES )
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string ( TOUPPER ${ INTEL_ARCH } INTEL_ARCH )
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if ( INTEL_ARCH STREQUAL "KNL" )
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set ( CMAKE_EXE_LINKER_FLAGS "${CMAKE_EXE_LINKER_FLAGS} -xHost -qopenmp -qoffload" )
set ( MIC_OPTIONS "-qoffload-option,mic,compiler,\" -fp-model fast=2 -mGLOB_default_function_attrs=\\\ "gather_scatter_loop_unroll=4\\\" \"")
add_compile_options ( -xMIC-AVX512 -qoffload -fno-alias -ansi-alias -restrict -qoverride-limits ${ MIC_OPTIONS } )
add_definitions ( -DLMP_INTEL_OFFLOAD )
else ( )
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if ( CMAKE_CXX_COMPILER_VERSION VERSION_EQUAL 17.3 OR CMAKE_CXX_COMPILER_VERSION VERSION_EQUAL 17.4 )
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set ( CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -xCOMMON-AVX512" )
else ( )
set ( CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -xHost" )
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endif ( )
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include ( CheckCXXCompilerFlag )
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foreach ( _FLAG -O2 -fp-model fast=2 -no-prec-div -qoverride-limits -qopt-zmm-usage=high -qno-offload -fno-alias -ansi-alias -restrict )
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check_cxx_compiler_flag ( "${__FLAG}" COMPILER_SUPPORTS ${ _FLAG } )
if ( COMPILER_SUPPORTS ${ _FLAG } )
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add_compile_options ( ${ _FLAG } )
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endif ( )
endforeach ( )
endif ( )
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add_definitions ( -DLMP_INTEL_USELRT -DLMP_USE_MKL_RNG )
list ( APPEND LAMMPS_LINK_LIBS ${ TBB_MALLOC_LIBRARIES } ${ MKL_LIBRARIES } )
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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 ( PKG_GPU )
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if ( CMAKE_VERSION VERSION_LESS "3.1" )
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message ( FATAL_ERROR "For the GPU package you need at least cmake-3.1" )
endif ( )
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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" )
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set ( GPU_API_VALUES opencl cuda )
set_property ( CACHE GPU_API PROPERTY STRINGS ${ GPU_API_VALUES } )
validate_option ( GPU_API GPU_API_VALUES )
string ( TOUPPER ${ GPU_API } GPU_API )
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set ( GPU_PREC "mixed" CACHE STRING "LAMMPS GPU precision" )
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set ( GPU_PREC_VALUES double mixed single )
set_property ( CACHE GPU_PREC PROPERTY STRINGS ${ GPU_PREC_VALUES } )
validate_option ( GPU_PREC GPU_PREC_VALUES )
string ( TOUPPER ${ GPU_PREC } GPU_PREC )
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if ( GPU_PREC STREQUAL "DOUBLE" )
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set ( GPU_PREC_SETTING "DOUBLE_DOUBLE" )
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elseif ( GPU_PREC STREQUAL "MIXED" )
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set ( GPU_PREC_SETTING "SINGLE_DOUBLE" )
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elseif ( GPU_PREC STREQUAL "SINGLE" )
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set ( GPU_PREC_SETTING "SINGLE_SINGLE" )
endif ( )
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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 )
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message ( FATAL_ERROR "Could not find bin2c, use -DBIN2C=/path/to/bin2c to help cmake finding it." )
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endif ( )
option ( CUDPP_OPT "Enable CUDPP_OPT" ON )
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set ( GPU_ARCH "sm_30" CACHE STRING "LAMMPS GPU CUDA SM primary architecture (e.g. 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 )
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file ( GLOB GPU_LIB_CUDPP_SOURCES ${ LAMMPS_LIB_SOURCE_DIR } /gpu/cudpp_mini/[^.]*.cpp )
file ( GLOB GPU_LIB_CUDPP_CU ${ LAMMPS_LIB_SOURCE_DIR } /gpu/cudpp_mini/[^.]*.cu )
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endif ( )
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# build arch/gencode commands for nvcc based on CUDA toolkit version and use choice
# --arch translates directly instead of JIT, so this should be for the preferred or most common architecture
set ( GPU_CUDA_GENCODE "-arch=${GPU_ARCH} " )
# Fermi (GPU Arch 2.x) is supported by CUDA 3.2 to CUDA 8.0
if ( ( CUDA_VERSION VERSION_GREATER "3.1" ) AND ( CUDA_VERSION VERSION_LESS "9.0" ) )
string ( APPEND GPU_CUDA_GENCODE "-gencode arch=compute_20,code=[sm_20,compute_20] " )
endif ( )
# Kepler (GPU Arch 3.x) is supported by CUDA 5 and later
if ( CUDA_VERSION VERSION_GREATER "4.9" )
string ( APPEND GPU_CUDA_GENCODE "-gencode arch=compute_30,code=[sm_30,compute_30] -gencode arch=compute_35,code=[sm_35,compute_35] " )
endif ( )
# Maxwell (GPU Arch 5.x) is supported by CUDA 6 and later
if ( CUDA_VERSION VERSION_GREATER "5.9" )
string ( APPEND GPU_CUDA_GENCODE "-gencode arch=compute_50,code=[sm_50,compute_50] -gencode arch=compute_52,code=[sm_52,compute_52] " )
endif ( )
# Pascal (GPU Arch 6.x) is supported by CUDA 8 and later
if ( CUDA_VERSION VERSION_GREATER "7.9" )
string ( APPEND GPU_CUDA_GENCODE "-gencode arch=compute_60,code=[sm_60,compute_60] -gencode arch=compute_61,code=[sm_61,compute_61] " )
endif ( )
# Volta (GPU Arch 7.0) is supported by CUDA 9 and later
if ( CUDA_VERSION VERSION_GREATER "8.9" )
string ( APPEND GPU_CUDA_GENCODE "-gencode arch=compute_70,code=[sm_70,compute_70] " )
endif ( )
# Turing (GPU Arch 7.5) is supported by CUDA 10 and later
if ( CUDA_VERSION VERSION_GREATER "9.9" )
string ( APPEND GPU_CUDA_GENCODE "-gencode arch=compute_75,code=[sm_75,compute_75] " )
endif ( )
cuda_compile_fatbin ( 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 $ { G P U _ C U D A _ G E N C O D E } - D _ $ { G P U _ P R E C _ S E T T I N G } )
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if ( ${ BUILD_SHARED_LIBS } )
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cuda_compile ( GPU_OBJS ${ GPU_LIB_CUDPP_CU } OPTIONS -Xcompiler ${ CMAKE_POSITION_INDEPENDENT_CODE }
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- 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 $ { G P U _ C U D A _ G E N C O D E } - D _ $ { G P U _ P R E C _ S E T T I N G } )
else ( )
cuda_compile ( GPU_OBJS ${ GPU_LIB_CUDPP_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 U C L _ C U D A D R $ { G P U _ C U D A _ G E N C O D E } - D _ $ { G P U _ P R E C _ S E T T I N G } )
endif ( )
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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 } )
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target_compile_definitions ( gpu PRIVATE -D_ ${ GPU_PREC_SETTING } -DMPI_GERYON -DUCL_NO_EXIT )
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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 } )
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elseif ( GPU_API STREQUAL "OPENCL" )
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find_package ( OpenCL REQUIRED )
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set ( OCL_TUNE "generic" CACHE STRING "OpenCL Device Tuning" )
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set ( OCL_TUNE_VALUES intel fermi kepler cypress generic )
set_property ( CACHE OCL_TUNE PROPERTY STRINGS ${ OCL_TUNE_VALUES } )
validate_option ( OCL_TUNE OCL_TUNE_VALUES )
string ( TOUPPER ${ OCL_TUNE } OCL_TUNE )
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include ( OpenCLUtils )
set ( OCL_COMMON_HEADERS ${ LAMMPS_LIB_SOURCE_DIR } /gpu/lal_preprocessor.h ${ LAMMPS_LIB_SOURCE_DIR } /gpu/lal_aux_fun1.h )
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file ( GLOB GPU_LIB_CU ${ LAMMPS_LIB_SOURCE_DIR } /gpu/[^.]*.cu )
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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 } )
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target_compile_definitions ( gpu PRIVATE -D_ ${ GPU_PREC_SETTING } -D ${ OCL_TUNE } _OCL -DMPI_GERYON -DUCL_NO_EXIT )
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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 } )
include_directories ( ${ LAMMPS_STYLE_HEADERS_DIR } )
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######################################
# Generate lmpinstalledpkgs.h
######################################
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set ( temp "#ifndef LMP_INSTALLED_PKGS_H\n#define LMP_INSTALLED_PKGS_H\n" )
set ( temp "${temp}const char * LAMMPS_NS::LAMMPS::installed_packages[] = {\n" )
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set ( temp_PKG_LIST ${ DEFAULT_PACKAGES } ${ ACCEL_PACKAGES } ${ OTHER_PACKAGES } )
list ( SORT temp_PKG_LIST )
foreach ( PKG ${ temp_PKG_LIST } )
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if ( PKG_ ${ PKG } )
set ( temp "${temp} \" ${ PKG } \",\n")
endif ( )
endforeach ( )
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set ( temp "${temp} NULL\n};\n#endif\n\n" )
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message ( STATUS "Generating lmpinstalledpkgs.h..." )
file ( WRITE "${LAMMPS_STYLE_HEADERS_DIR}/lmpinstalledpkgs.h.tmp" "${temp}" )
execute_process ( COMMAND ${ CMAKE_COMMAND } -E copy_if_different "${LAMMPS_STYLE_HEADERS_DIR}/lmpinstalledpkgs.h.tmp" "${LAMMPS_STYLE_HEADERS_DIR}/lmpinstalledpkgs.h" )
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###########################################
# Actually add executable and lib to build
############################################
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get_property ( LANGUAGES GLOBAL PROPERTY ENABLED_LANGUAGES )
list ( FIND LANGUAGES "Fortran" _index )
if ( ${ _index } GREATER -1 )
list ( APPEND LAMMPS_LINK_LIBS ${ CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES } )
endif ( )
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list ( REMOVE_DUPLICATES LAMMPS_LINK_LIBS )
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if ( BUILD_LIB )
add_library ( lammps ${ LIB_SOURCES } )
target_link_libraries ( lammps ${ LAMMPS_LINK_LIBS } )
if ( LAMMPS_DEPS )
add_dependencies ( lammps ${ LAMMPS_DEPS } )
endif ( )
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set_target_properties ( lammps PROPERTIES OUTPUT_NAME lammps ${ LAMMPS_LIB_SUFFIX } )
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set_target_properties ( lammps PROPERTIES SOVERSION ${ SOVERSION } )
install ( TARGETS lammps LIBRARY DESTINATION ${ CMAKE_INSTALL_LIBDIR } ARCHIVE DESTINATION ${ CMAKE_INSTALL_LIBDIR } )
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_LIB_SUFFIX } .pc @ONLY )
install ( FILES ${ CMAKE_CURRENT_BINARY_DIR } /liblammps ${ LAMMPS_LIB_SUFFIX } .pc DESTINATION ${ CMAKE_INSTALL_LIBDIR } /pkgconfig )
configure_file ( FindLAMMPS.cmake.in ${ CMAKE_CURRENT_BINARY_DIR } /FindLAMMPS ${ LAMMPS_LIB_SUFFIX } .cmake @ONLY )
install ( FILES ${ CMAKE_CURRENT_BINARY_DIR } /FindLAMMPS ${ LAMMPS_LIB_SUFFIX } .cmake DESTINATION ${ CMAKE_INSTALL_DATADIR } /cmake/Module )
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else ( )
list ( APPEND LMP_SOURCES ${ LIB_SOURCES } )
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endif ( )
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if ( BUILD_EXE )
add_executable ( lmp ${ LMP_SOURCES } )
if ( BUILD_LIB )
target_link_libraries ( lmp lammps )
else ( )
target_link_libraries ( lmp ${ LAMMPS_LINK_LIBS } )
if ( LAMMPS_DEPS )
add_dependencies ( lmp ${ LAMMPS_DEPS } )
endif ( )
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endif ( )
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set_target_properties ( lmp PROPERTIES OUTPUT_NAME ${ LAMMPS_BINARY } )
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install ( TARGETS lmp DESTINATION ${ CMAKE_INSTALL_BINDIR } )
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install ( FILES ${ LAMMPS_DOC_DIR } /lammps.1 DESTINATION ${ CMAKE_INSTALL_MANDIR } /man1 RENAME ${ LAMMPS_BINARY } .1 )
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if ( ENABLE_TESTING )
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add_test ( ShowHelp ${ LAMMPS_BINARY } -help )
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endif ( )
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endif ( )
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###############################################################################
# Build documentation
###############################################################################
option ( BUILD_DOC "Build LAMMPS documentation" OFF )
if ( BUILD_DOC )
include ( ProcessorCount )
ProcessorCount ( NPROCS )
find_package ( PythonInterp 3 REQUIRED )
set ( VIRTUALENV ${ PYTHON_EXECUTABLE } -m virtualenv )
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file ( GLOB DOC_SOURCES ${ LAMMPS_DOC_DIR } /src/[^.]*.txt )
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file ( GLOB PDF_EXTRA_SOURCES ${ LAMMPS_DOC_DIR } /src/lammps_commands*.txt ${ LAMMPS_DOC_DIR } /src/lammps_support.txt ${ LAMMPS_DOC_DIR } /src/lammps_tutorials.txt )
list ( REMOVE_ITEM DOC_SOURCES ${ PDF_EXTRA_SOURCES } )
add_custom_command (
O U T P U T d o c e n v
C O M M A N D $ { V I R T U A L E N V } d o c e n v
)
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set ( DOCENV_BINARY_DIR ${ CMAKE_BINARY_DIR } /docenv/bin )
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add_custom_command (
O U T P U T r e q u i r e m e n t s . t x t
D E P E N D S d o c e n v
C O M M A N D $ { C M A K E _ C O M M A N D } - E c o p y $ { L A M M P S _ D O C _ D I R } / u t i l s / r e q u i r e m e n t s . t x t r e q u i r e m e n t s . t x t
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C O M M A N D $ { D O C E N V _ B I N A R Y _ D I R } / p i p i n s t a l l - r r e q u i r e m e n t s . t x t - - u p g r a d e
C O M M A N D $ { D O C E N V _ B I N A R Y _ D I R } / p i p i n s t a l l - - u p g r a d e $ { L A M M P S _ D O C _ D I R } / u t i l s / c o n v e r t e r s
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)
set ( RST_FILES "" )
set ( RST_DIR ${ CMAKE_BINARY_DIR } /rst )
file ( MAKE_DIRECTORY ${ RST_DIR } )
foreach ( TXT_FILE ${ DOC_SOURCES } )
get_filename_component ( FILENAME ${ TXT_FILE } NAME_WE )
set ( RST_FILE ${ RST_DIR } / ${ FILENAME } .rst )
list ( APPEND RST_FILES ${ RST_FILE } )
add_custom_command (
O U T P U T $ { R S T _ F I L E }
D E P E N D S r e q u i r e m e n t s . t x t d o c e n v $ { T X T _ F I L E }
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C O M M A N D $ { D O C E N V _ B I N A R Y _ D I R } / t x t 2 r s t - o $ { R S T _ D I R } $ { T X T _ F I L E }
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)
endforeach ( )
add_custom_command (
O U T P U T h t m l
D E P E N D S $ { R S T _ F I L E S }
C O M M A N D $ { C M A K E _ C O M M A N D } - E c o p y _ d i r e c t o r y $ { L A M M P S _ D O C _ D I R } / s r c $ { R S T _ D I R }
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C O M M A N D $ { D O C E N V _ B I N A R Y _ D I R } / s p h i n x - b u i l d - j $ { N P R O C S } - b h t m l - c $ { L A M M P S _ D O C _ D I R } / u t i l s / s p h i n x - c o n f i g - d $ { C M A K E _ B I N A R Y _ D I R } / d o c t r e e s $ { R S T _ D I R } h t m l
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)
add_custom_target (
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d o c A L L
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D E P E N D S h t m l
S O U R C E S $ { L A M M P S _ D O C _ D I R } / u t i l s / r e q u i r e m e n t s . t x t $ { D O C _ S O U R C E S }
)
install ( DIRECTORY ${ CMAKE_BINARY_DIR } /html DESTINATION ${ CMAKE_INSTALL_DOCDIR } )
endif ( )
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###############################################################################
# Install potential files in data directory
###############################################################################
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set ( LAMMPS_POTENTIALS_DIR ${ CMAKE_INSTALL_FULL_DATADIR } /lammps/potentials )
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install ( DIRECTORY ${ LAMMPS_SOURCE_DIR } /../potentials/ DESTINATION ${ LAMMPS_POTENTIALS_DIR } )
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configure_file ( etc/profile.d/lammps.sh.in ${ CMAKE_BINARY_DIR } /etc/profile.d/lammps.sh @ONLY )
configure_file ( etc/profile.d/lammps.csh.in ${ CMAKE_BINARY_DIR } /etc/profile.d/lammps.csh @ONLY )
install (
F I L E S $ { C M A K E _ B I N A R Y _ D I R } / e t c / p r o f i l e . d / l a m m p s . s h
$ { C M A K E _ B I N A R Y _ D I R } / e t c / p r o f i l e . d / l a m m p s . c s h
D E S T I N A T I O N $ { C M A K E _ I N S T A L L _ S Y S C O N F D I R } / p r o f i l e . d
)
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###############################################################################
# Testing
#
# Requires latest gcovr (for GCC 8.1 support):#
# pip install git+https://github.com/gcovr/gcovr.git
###############################################################################
if ( ENABLE_COVERAGE )
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find_program ( GCOVR_BINARY gcovr )
find_package_handle_standard_args ( GCOVR DEFAULT_MSG GCOVR_BINARY )
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if ( GCOVR_FOUND )
get_filename_component ( ABSOLUTE_LAMMPS_SOURCE_DIR ${ LAMMPS_SOURCE_DIR } ABSOLUTE )
add_custom_target (
g e n _ c o v e r a g e _ x m l
C O M M A N D $ { G C O V R _ B I N A R Y } - s - x - r $ { A B S O L U T E _ L A M M P S _ S O U R C E _ D I R } - - o b j e c t - d i r e c t o r y = $ { C M A K E _ B I N A R Y _ D I R } - o c o v e r a g e . x m l
W O R K I N G _ D I R E C T O R Y $ { C M A K E _ B I N A R Y _ D I R }
C O M M E N T " G e n e r a t i n g X M L C o v e r a g e R e p o r t . . . "
)
add_custom_target (
g e n _ c o v e r a g e _ h t m l
C O M M A N D $ { G C O V R _ B I N A R Y } - s - - h t m l - - h t m l - d e t a i l s - r $ { A B S O L U T E _ L A M M P S _ S O U R C E _ D I R } - - o b j e c t - d i r e c t o r y = $ { C M A K E _ B I N A R Y _ D I R } - o c o v e r a g e . h t m l
W O R K I N G _ D I R E C T O R Y $ { C M A K E _ B I N A R Y _ D I R }
C O M M E N T " G e n e r a t i n g H T M L C o v e r a g e R e p o r t . . . "
)
endif ( )
endif ( )
###############################################################################
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# Print package summary
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###############################################################################
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foreach ( PKG ${ DEFAULT_PACKAGES } ${ ACCEL_PACKAGES } ${ OTHER_PACKAGES } )
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if ( PKG_ ${ PKG } )
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message ( STATUS "Building package: ${PKG}" )
endif ( )
endforeach ( )
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string ( TOUPPER "${CMAKE_BUILD_TYPE}" BTYPE )
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get_directory_property ( CPPFLAGS DIRECTORY ${ CMAKE_SOURCE_DIR } COMPILE_DEFINITIONS )
include ( FeatureSummary )
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feature_summary ( DESCRIPTION "The following packages have been found:" WHAT PACKAGES_FOUND )
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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 }
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V e r s i o n $ { C M A K E _ C X X _ C O M P I L E R _ V E R S I O N }
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 } }
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D e f i n e s $ { C P P F L A G S } " )
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get_property ( LANGUAGES GLOBAL PROPERTY ENABLED_LANGUAGES )
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list ( FIND LANGUAGES "Fortran" _index )
if ( ${ _index } GREATER -1 )
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message ( STATUS " Fortran Compiler ${ CMAKE_Fortran_COMPILER }
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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 }
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V e r s i o n $ { C M A K E _ F o r t r a n _ C O M P I L E R _ V E R S I O N }
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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 ( )
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list ( FIND LANGUAGES "C" _index )
if ( ${ _index } GREATER -1 )
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message ( STATUS " C Compiler ${ CMAKE_C_COMPILER }
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T y p e $ { C M A K E _ C _ C O M P I L E R _ I D }
V e r s i o n $ { C M A K E _ C _ C O M P I L E R _ V E R S I O N }
C F l a g s $ { C M A K E _ C _ F L A G S } $ { C M A K E _ C _ F L A G S _ $ { B T Y P E } } " )
endif ( )
if ( CMAKE_EXE_LINKER_FLAGS )
message ( STATUS " Linker flags:
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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 } " )
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endif ( )
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if ( BUILD_SHARED_LIBS )
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message ( STATUS "Shared libraries ${CMAKE_SHARED_LINKER_FLAGS}" )
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else ( )
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message ( STATUS "Static libraries ${CMAKE_STATIC_LINKER_FLAGS}" )
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endif ( )
message ( STATUS "Link libraries: ${LAMMPS_LINK_LIBS}" )
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if ( BUILD_MPI )
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message ( STATUS "Using mpi with headers in ${MPI_CXX_INCLUDE_PATH} and ${MPI_CXX_LIBRARIES}" )
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endif ( )
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if ( PKG_GPU )
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message ( STATUS "GPU Api: ${GPU_API}" )
if ( GPU_API STREQUAL "CUDA" )
message ( STATUS "GPU Arch: ${GPU_ARCH}" )
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elseif ( GPU_API STREQUAL "OPENCL" )
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message ( STATUS "OCL Tune: ${OCL_TUNE}" )
endif ( )
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message ( STATUS "GPU Precision: ${GPU_PREC}" )
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endif ( )
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if ( PKG_KOKKOS )
message ( STATUS "Kokkos Arch: ${KOKKOS_ARCH}" )
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endif ( )
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if ( PKG_KSPACE )
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message ( STATUS "Using ${FFT} as FFT" )
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endif ( )
