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lammps
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Merge remote-tracking branch 'origin/master' into gpu_hip

This commit is contained in:
Richard Berger 2020-04-08 13:49:41 -04:00
parent 1e224611ca b74aabf05c
commit 438ee4d75b
79 changed files with 2123 additions and 1581 deletions
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1
.gitignore vendored
View File

@ -9,6 +9,7 @@
*.d
*.x
*.exe
*.sif
*.dll
*.pyc
__pycache__

13
cmake/2826.patch
View File

@ -1,13 +0,0 @@
diff --git a/lib/kokkos/containers/src/Kokkos_ScatterView.hpp b/lib/kokkos/containers/src/Kokkos_ScatterView.hpp
index a8c05e3..1d83aed 100644
--- a/lib/kokkos/containers/src/Kokkos_ScatterView.hpp
+++ b/lib/kokkos/containers/src/Kokkos_ScatterView.hpp
@@ -681,7 +681,7 @@ class ScatterView<DataType
,contribution>
{
public:
- typedef Kokkos::View<DataType, Layout, ExecSpace> original_view_type;
+ typedef Kokkos::View<DataType, Layout, Kokkos::Device<ExecSpace, Kokkos::Cuda::memory_space> > original_view_type;
typedef typename original_view_type::value_type original_value_type;
typedef typename original_view_type::reference_type original_reference_type;
friend class ScatterAccess<DataType, Op, ExecSpace, Layout, ScatterNonDuplicated, contribution, ScatterNonAtomic>;

391
cmake/CMakeLists.txt
View File

@ -21,17 +21,12 @@ if (CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT)
set(CMAKE_INSTALL_PREFIX "$ENV{HOME}/.local" CACHE PATH "default install path" FORCE )
endif()
# To avoid conflicts with the conventional Makefile build system, we build everything here
file(GLOB LIB_SOURCES ${LAMMPS_SOURCE_DIR}/[^.]*.cpp)
file(GLOB LMP_SOURCES ${LAMMPS_SOURCE_DIR}/main.cpp)
list(REMOVE_ITEM LIB_SOURCES ${LMP_SOURCES})
# Cmake modules/macros are in a subdirectory to keep this file cleaner
set(CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/Modules)
include(LAMMPSUtils)
get_lammps_version(${LAMMPS_SOURCE_DIR}/version.h LAMMPS_VERSION)
get_lammps_version(${LAMMPS_SOURCE_DIR}/version.h PROJECT_VERSION)
include(PreventInSourceBuilds)
@ -78,7 +73,7 @@ if (${CMAKE_CXX_COMPILER_ID} STREQUAL "GNU")
option(ENABLE_COVERAGE "Enable collecting code coverage data" OFF)
mark_as_advanced(ENABLE_COVERAGE)
if(ENABLE_COVERAGE)
set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} --coverage")
set (CMAK_CXX_FLAGS "${CMAKE_CXX_FLAGS} --coverage")
endif()
endif()
@ -110,16 +105,28 @@ endif()
option(BUILD_TOOLS "Build and install LAMMPS tools (msi2lmp, binary2txt, chain)" OFF)
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")
include(GNUInstallDirs)
file(GLOB ALL_SOURCES ${LAMMPS_SOURCE_DIR}/[^.]*.cpp)
if(BUILD_LIB)
file(GLOB MAIN_SOURCES ${LAMMPS_SOURCE_DIR}/main.cpp)
list(REMOVE_ITEM ALL_SOURCES ${MAIN_SOURCES})
add_library(lammps ${ALL_SOURCES})
if(BUILD_EXE)
add_executable(lmp ${MAIN_SOURCES})
target_link_libraries(lmp PRIVATE lammps)
set_target_properties(lmp PROPERTIES OUTPUT_NAME ${LAMMPS_BINARY})
install(TARGETS lmp EXPORT LAMMPS_Targets DESTINATION ${CMAKE_INSTALL_BINDIR})
endif()
else()
if(NOT BUILD_EXE)
message(FATAL_ERROR "You need to at least enable one of two following options: BUILD_LIB or BUILD_EXE")
endif()
add_executable(lammps ${ALL_SOURCES})
set_target_properties(lammps PROPERTIES OUTPUT_NAME ${LAMMPS_BINARY})
install(TARGETS lammps DESTINATION ${CMAKE_INSTALL_BINDIR})
endif()
option(CMAKE_VERBOSE_MAKEFILE "Generate verbose Makefiles" OFF)
include(GNUInstallDirs)
set(LAMMPS_LINK_LIBS)
set(LAMMPS_DEPS)
set(LAMMPS_API_DEFINES)
set(DEFAULT_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE
GRANULAR KSPACE LATTE MANYBODY MC MESSAGE MISC MOLECULE PERI POEMS QEQ
@ -135,28 +142,10 @@ foreach(PKG ${DEFAULT_PACKAGES} ${ACCEL_PACKAGES})
option(PKG_${PKG} "Build ${PKG} Package" OFF)
endforeach()
######################################################
# download and unpack support binaries for compilation
# of windows binaries.
######################################################
if(${CMAKE_SYSTEM_NAME} STREQUAL "Windows")
set(LAMMPS_THIRDPARTY_URL "http://download.lammps.org/thirdparty")
file(DOWNLOAD "${LAMMPS_THIRDPARTY_URL}/opencl-win-devel.tar.gz" "${CMAKE_CURRENT_BINARY_DIR}/opencl-win-devel.tar.gz"
EXPECTED_MD5 2c00364888d5671195598b44c2e0d44d)
execute_process(COMMAND ${CMAKE_COMMAND} -E tar xzf opencl-win-devel.tar.gz WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
if(${CMAKE_SYSTEM_PROCESSOR} STREQUAL "x86")
set(OpenCL_LIBRARY "${CMAKE_CURRENT_BINARY_DIR}/OpenCL/lib_win32/libOpenCL.dll")
elseif(${CMAKE_SYSTEM_PROCESSOR} STREQUAL "x86_64")
set(OpenCL_LIBRARY "${CMAKE_CURRENT_BINARY_DIR}/OpenCL/lib_win64/libOpenCL.dll")
endif()
set(OpenCL_INCLUDE_DIR "${CMAKE_CURRENT_BINARY_DIR}/OpenCL/include")
endif()
######################################################
######################################################
# packages with special compiler needs or external libs
######################################################
include_directories(${LAMMPS_SOURCE_DIR})
target_include_directories(lammps PUBLIC $<BUILD_INTERFACE:${LAMMPS_SOURCE_DIR}>)
if(PKG_USER-ADIOS)
# The search for ADIOS2 must come before MPI because
@ -164,35 +153,50 @@ if(PKG_USER-ADIOS)
# script that defines the MPI::MPI_C target
enable_language(C)
find_package(ADIOS2 REQUIRED)
list(APPEND LAMMPS_LINK_LIBS adios2::adios2)
target_link_libraries(lammps PRIVATE adios2::adios2)
endif()
# do MPI detection after language activation,
# in case MPI for these languages is required
set(MPI_CXX_SKIP_MPICXX TRUE)
find_package(MPI QUIET)
option(BUILD_MPI "Build MPI version" ${MPI_FOUND})
if (CMAKE_SYSTEM_NAME STREQUAL Windows)
option(BUILD_MPI "Build MPI version" OFF)
else()
# do MPI detection after language activation,
# in case MPI for these languages is required
set(MPI_CXX_SKIP_MPICXX TRUE)
find_package(MPI QUIET)
option(BUILD_MPI "Build MPI version" ${MPI_FOUND})
endif()
if(BUILD_MPI)
# We use a non-standard procedure to compile with MPI on windows
if (CMAKE_SYSTEM_NAME STREQUAL Windows)
include(MPI4WIN)
target_link_libraries(lammps PUBLIC MPI::MPI_CXX)
else()
set(MPI_CXX_SKIP_MPICXX ON)
find_package(MPI REQUIRED)
include_directories(${MPI_CXX_INCLUDE_PATH})
add_definitions(-DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1)
list(APPEND LAMMPS_LINK_LIBS ${MPI_CXX_LIBRARIES})
target_link_libraries(lammps PUBLIC MPI::MPI_CXX)
option(LAMMPS_LONGLONG_TO_LONG "Workaround if your system or MPI version does not recognize 'long long' data types" OFF)
if(LAMMPS_LONGLONG_TO_LONG)
add_definitions(-DLAMMPS_LONGLONG_TO_LONG)
target_compile_definitions(lammps PRIVATE -DLAMMPS_LONGLONG_TO_LONG)
endif()
endif()
else()
enable_language(C)
file(GLOB MPI_SOURCES ${LAMMPS_SOURCE_DIR}/STUBS/mpi.c)
add_library(mpi_stubs STATIC ${MPI_SOURCES})
include_directories(${LAMMPS_SOURCE_DIR}/STUBS)
list(APPEND LAMMPS_LINK_LIBS mpi_stubs)
if(BUILD_LIB AND NOT BUILD_SHARED_LIBS)
install(TARGETS mpi_stubs EXPORT LAMMPS_Targets LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
endif()
set_target_properties(mpi_stubs PROPERTIES OUTPUT_NAME lammps_mpi_stubs${LAMMPS_LIB_SUFFIX})
target_include_directories(mpi_stubs PUBLIC $<BUILD_INTERFACE:${LAMMPS_SOURCE_DIR}/STUBS> $<INSTALL_INTERFACE:${CMAKE_INSTALL_INCLUDEDIR}/lammps/mpi>)
install(FILES ${LAMMPS_SOURCE_DIR}/STUBS/mpi.h DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}/lammps/mpi)
if(BUILD_SHARED_LIBS)
target_link_libraries(lammps PRIVATE mpi_stubs)
target_include_directories(lammps INTERFACE $<BUILD_INTERFACE:${LAMMPS_SOURCE_DIR}/STUBS> $<INSTALL_INTERFACE:${CMAKE_INSTALL_INCLUDEDIR}/lammps/mpi>)
else()
target_link_libraries(lammps PUBLIC mpi_stubs)
endif()
add_library(MPI::MPI_CXX ALIAS mpi_stubs)
endif()
set(LAMMPS_SIZES "smallbig" CACHE STRING "LAMMPS integer sizes (smallsmall: all 32-bit, smallbig: 64-bit #atoms #timesteps, bigbig: also 64-bit imageint, 64-bit atom ids)")
@ -200,8 +204,7 @@ 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}")
target_compile_definitions(lammps PUBLIC -DLAMMPS_${LAMMPS_SIZES})
# posix_memalign is not available on Windows
if(${CMAKE_SYSTEM_NAME} STREQUAL "Windows")
@ -210,13 +213,12 @@ else()
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")
endif()
if(NOT ${LAMMPS_MEMALIGN} STREQUAL "0")
add_definitions(-DLAMMPS_MEMALIGN=${LAMMPS_MEMALIGN})
target_compile_definitions(lammps PRIVATE -DLAMMPS_MEMALIGN=${LAMMPS_MEMALIGN})
endif()
option(LAMMPS_EXCEPTIONS "enable the use of C++ exceptions for error messages (useful for library interface)" OFF)
if(LAMMPS_EXCEPTIONS)
add_definitions(-DLAMMPS_EXCEPTIONS)
set(LAMMPS_API_DEFINES "${LAMMPS_API_DEFINES} -DLAMMPS_EXCEPTIONS")
target_compile_definitions(lammps PUBLIC -DLAMMPS_EXCEPTIONS)
endif()
# "hard" dependencies between packages resulting
@ -254,8 +256,7 @@ if(BUILD_OMP)
if(NOT HAVE_OMP_H_INCLUDE)
message(FATAL_ERROR "Cannot find the 'omp.h' header file required for full OpenMP support")
endif()
set (CMAKE_C_FLAGS "${CMAKE_C_FLAGS} ${OpenMP_C_FLAGS}")
set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${OpenMP_CXX_FLAGS}")
target_link_libraries(lammps PRIVATE OpenMP::OpenMP_CXX)
endif()
if(PKG_MSCG OR PKG_USER-ATC OR PKG_USER-AWPMD OR PKG_USER-QUIP OR PKG_LATTE)
@ -270,6 +271,10 @@ if(PKG_MSCG OR PKG_USER-ATC OR PKG_USER-AWPMD OR PKG_USER-QUIP OR PKG_LATTE)
enable_language(Fortran)
file(GLOB LAPACK_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/linalg/[^.]*.[fF])
add_library(linalg STATIC ${LAPACK_SOURCES})
if(BUILD_LIB AND NOT BUILD_SHARED_LIBS)
install(TARGETS linalg EXPORT LAMMPS_Targets LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
endif()
set_target_properties(linalg PROPERTIES OUTPUT_NAME lammps_linalg${LAMMPS_LIB_SUFFIX})
set(BLAS_LIBRARIES "$<TARGET_FILE:linalg>")
set(LAPACK_LIBRARIES "$<TARGET_FILE:linalg>")
else()
@ -282,9 +287,13 @@ find_package(JPEG QUIET)
option(WITH_JPEG "Enable JPEG support" ${JPEG_FOUND})
if(WITH_JPEG)
find_package(JPEG REQUIRED)
add_definitions(-DLAMMPS_JPEG)
include_directories(${JPEG_INCLUDE_DIR})
list(APPEND LAMMPS_LINK_LIBS ${JPEG_LIBRARIES})
target_compile_definitions(lammps PRIVATE -DLAMMPS_JPEG)
if(CMAKE_VERSION VERSION_LESS 3.12)
target_include_directories(lammps PRIVATE ${JPEG_INCLUDE_DIR})
target_link_libraries(lammps PRIVATE ${JPEG_LIBRARIES})
else()
target_link_libraries(lammps PRIVATE JPEG::JPEG)
endif()
endif()
find_package(PNG QUIET)
@ -297,9 +306,8 @@ endif()
if(WITH_PNG)
find_package(PNG REQUIRED)
find_package(ZLIB REQUIRED)
include_directories(${PNG_INCLUDE_DIRS} ${ZLIB_INCLUDE_DIRS})
list(APPEND LAMMPS_LINK_LIBS ${PNG_LIBRARIES} ${ZLIB_LIBRARIES})
add_definitions(-DLAMMPS_PNG)
target_link_libraries(lammps PRIVATE PNG::PNG ZLIB::ZLIB)
target_compile_definitions(lammps PRIVATE -DLAMMPS_PNG)
endif()
find_program(GZIP_EXECUTABLE gzip)
@ -309,7 +317,7 @@ if(WITH_GZIP)
if(NOT GZIP_FOUND)
message(FATAL_ERROR "gzip executable not found")
endif()
add_definitions(-DLAMMPS_GZIP)
target_compile_definitions(lammps PRIVATE -DLAMMPS_GZIP)
endif()
find_program(FFMPEG_EXECUTABLE ffmpeg)
@ -319,7 +327,7 @@ if(WITH_FFMPEG)
if(NOT FFMPEG_FOUND)
message(FATAL_ERROR "ffmpeg executable not found")
endif()
add_definitions(-DLAMMPS_FFMPEG)
target_compile_definitions(lammps PRIVATE -DLAMMPS_FFMPEG)
endif()
if(BUILD_SHARED_LIBS)
@ -332,29 +340,24 @@ else()
set(CUDA_REQUEST_PIC)
endif()
include(Packages/KSPACE)
include(Packages/PYTHON)
include(Packages/VORONOI)
include(Packages/USER-COLVARS)
include(Packages/USER-MOLFILE)
include(Packages/USER-NETCDF)
include(Packages/USER-PLUMED)
include(Packages/USER-QMMM)
include(Packages/USER-QUIP)
include(Packages/USER-SCAFACOS)
include(Packages/USER-SMD)
include(Packages/USER-VTK)
include(Packages/KIM)
include(Packages/LATTE)
include(Packages/MESSAGE)
include(Packages/MSCG)
include(Packages/COMPRESS)
foreach(PKG_WITH_INCL KSPACE PYTHON VORONOI USER-COLVARS USER-MOLFILE USER-NETCDF USER-PLUMED USER-QMMM
USER-QUIP USER-SCAFACOS USER-SMD USER-VTK KIM LATTE MESSAGE MSCG COMPRESS)
if(PKG_${PKG_WITH_INCL})
include(Packages/${PKG_WITH_INCL})
endif()
endforeach()
set(CMAKE_TUNE_FLAGS "${CMAKE_TUNE_DEFAULT}" CACHE STRING "Compiler specific optimization or instrumentation")
set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${CMAKE_TUNE_FLAGS}")
if(CMAKE_Fortran_COMPILER)
set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} ${CMAKE_TUNE_FLAGS}")
endif()
separate_arguments(CMAKE_TUNE_FLAGS)
include(CheckCXXCompilerFlag)
foreach(_FLAG ${CMAKE_TUNE_FLAGS})
check_cxx_compiler_flag("${_FLAG}" COMPILER_SUPPORTS${_FLAG})
if(COMPILER_SUPPORTS${_FLAG})
target_compile_options(lammps PRIVATE ${_FLAG})
else()
message(WARNING "${_FLAG} found in CMAKE_TUNE_FLAGS, but not supported by the compiler, skipping")
endif()
endforeach()
########################################################################
# Basic system tests (standard libraries, headers, functions, types) #
########################################################################
@ -367,15 +370,7 @@ endforeach(HEADER)
set(MATH_LIBRARIES "m" CACHE STRING "math library")
mark_as_advanced( MATH_LIBRARIES )
include(CheckLibraryExists)
# 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)
list(APPEND LAMMPS_LINK_LIBS ${MATH_LIBRARIES})
target_link_libraries(lammps PRIVATE ${MATH_LIBRARIES})
######################################
# Generate Basic Style files
@ -399,8 +394,8 @@ foreach(PKG ${DEFAULT_PACKAGES})
# detects styles in package and adds them to global list
RegisterStyles(${${PKG}_SOURCES_DIR})
list(APPEND LIB_SOURCES ${${PKG}_SOURCES})
include_directories(${${PKG}_SOURCES_DIR})
target_sources(lammps PRIVATE ${${PKG}_SOURCES})
target_include_directories(lammps PRIVATE ${${PKG}_SOURCES_DIR})
endif()
RegisterPackages(${${PKG}_SOURCES_DIR})
@ -409,7 +404,7 @@ endforeach()
# packages that need defines set
foreach(PKG MPIIO)
if(PKG_${PKG})
add_definitions(-DLMP_${PKG})
target_compile_definitions(lammps PRIVATE -DLMP_${PKG})
endif()
endforeach()
@ -434,14 +429,14 @@ foreach(SIMPLE_LIB POEMS USER-ATC USER-AWPMD USER-H5MD)
string(REGEX REPLACE "^USER-" "" PKG_LIB "${SIMPLE_LIB}")
string(TOLOWER "${PKG_LIB}" PKG_LIB)
file(GLOB_RECURSE ${PKG_LIB}_SOURCES
${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/[^.]*.F
${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/[^.]*.c
${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/[^.]*.cpp)
add_library(${PKG_LIB} STATIC ${${PKG_LIB}_SOURCES})
if(LAMMPS_USE_MPI4WIN)
add_dependencies(${PKG_LIB} mpi4win_build)
if(BUILD_LIB AND NOT BUILD_SHARED_LIBS)
install(TARGETS ${PKG_LIB} EXPORT LAMMPS_Targets LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
endif()
list(APPEND LAMMPS_LINK_LIBS ${PKG_LIB})
set_target_properties(${PKG_LIB} PROPERTIES OUTPUT_NAME lammps_${PKG_LIB}${LAMMPS_LIB_SUFFIX})
target_link_libraries(lammps PRIVATE ${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)
@ -453,30 +448,31 @@ foreach(SIMPLE_LIB POEMS USER-ATC USER-AWPMD USER-H5MD)
endforeach()
if(PKG_USER-AWPMD)
target_link_libraries(awpmd ${LAPACK_LIBRARIES})
target_link_libraries(awpmd PRIVATE ${LAPACK_LIBRARIES})
endif()
if(PKG_USER-ATC)
if(LAMMPS_SIZES STREQUAL BIGBIG)
message(FATAL_ERROR "The USER-ATC Package is not compatible with -DLAMMPS_BIGBIG")
endif()
target_link_libraries(atc ${LAPACK_LIBRARIES})
target_link_libraries(atc PRIVATE ${LAPACK_LIBRARIES} MPI::MPI_CXX)
target_include_directories(atc PRIVATE ${LAMMPS_SOURCE_DIR})
target_compile_definitions(atc PRIVATE -DLAMMPS_${LAMMPS_SIZES})
endif()
include(Packages/USER-H5MD)
if(PKG_USER-H5MD)
include(Packages/USER-H5MD)
endif()
######################################################################
# packages which selectively include variants based on enabled styles
# e.g. accelerator packages
######################################################################
include(Packages/CORESHELL)
include(Packages/QEQ)
include(Packages/USER-OMP)
include(Packages/USER-SDPD)
include(Packages/KOKKOS)
include(Packages/OPT)
include(Packages/USER-INTEL)
include(Packages/GPU)
foreach(PKG_WITH_INCL CORESHELL QEQ USER-OMP USER-SDPD KOKKOS OPT USER-INTEL GPU)
if(PKG_${PKG_WITH_INCL})
include(Packages/${PKG_WITH_INCL})
endif()
endforeach()
######################################################################
# the windows version of LAMMPS requires a couple extra libraries
@ -484,10 +480,7 @@ include(Packages/GPU)
# and after everything else that is compiled locally
######################################################################
if(${CMAKE_SYSTEM_NAME} STREQUAL "Windows")
if(LAMMPS_USE_MPI4WIN)
list(APPEND LAMMPS_LINK_LIBS ${MPI4WIN_LIBRARIES})
endif()
list(APPEND LAMMPS_LINK_LIBS -lwsock32 -lpsapi)
target_link_libraries(lammps PRIVATE -lwsock32 -lpsapi)
endif()
######################################################
@ -500,7 +493,7 @@ set(LAMMPS_STYLE_HEADERS_DIR ${CMAKE_CURRENT_BINARY_DIR}/styles)
GenerateStyleHeaders(${LAMMPS_STYLE_HEADERS_DIR})
GeneratePackagesHeaders(${LAMMPS_STYLE_HEADERS_DIR})
include_directories(${LAMMPS_STYLE_HEADERS_DIR})
target_include_directories(lammps PRIVATE ${LAMMPS_STYLE_HEADERS_DIR})
######################################
# Generate lmpinstalledpkgs.h
@ -529,7 +522,7 @@ add_custom_target(gitversion COMMAND ${CMAKE_COMMAND}
-DLAMMPS_STYLE_HEADERS_DIR="${LAMMPS_STYLE_HEADERS_DIR}"
-P ${CMAKE_CURRENT_SOURCE_DIR}/Modules/generate_lmpgitversion.cmake)
set_property(DIRECTORY APPEND PROPERTY ADDITIONAL_MAKE_CLEAN_FILES ${LAMMPS_STYLE_HEADERS_DIR}/gitversion.h)
list(APPEND LAMMPS_DEPS gitversion)
add_dependencies(lammps gitversion)
###########################################
# Actually add executable and lib to build
@ -537,85 +530,57 @@ list(APPEND LAMMPS_DEPS gitversion)
get_property(LANGUAGES GLOBAL PROPERTY ENABLED_LANGUAGES)
list (FIND LANGUAGES "Fortran" _index)
if (${_index} GREATER -1)
list(APPEND LAMMPS_LINK_LIBS ${CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES})
target_link_libraries(lammps PRIVATE ${CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES})
endif()
list(REMOVE_DUPLICATES LAMMPS_LINK_LIBS)
if(BUILD_LIB)
add_library(lammps ${LIB_SOURCES})
target_link_libraries(lammps ${LAMMPS_LINK_LIBS})
if(LAMMPS_DEPS)
add_dependencies(lammps ${LAMMPS_DEPS})
set(LAMMPS_CXX_HEADERS angle.h atom.h bond.h citeme.h comm.h compute.h dihedral.h domain.h error.h fix.h force.h group.h improper.h
input.h info.h kspace.h lammps.h lattice.h library.h lmppython.h lmptype.h memory.h modify.h neighbor.h neigh_list.h output.h
pair.h pointers.h region.h timer.h universe.h update.h variable.h)
if(LAMMPS_EXCEPTIONS)
list(APPEND LAMMPS_CXX_HEADERS exceptions.h)
endif()
set(LAMMPS_CXX_HEADERS
${LAMMPS_SOURCE_DIR}/angle.h
${LAMMPS_SOURCE_DIR}/atom.h
${LAMMPS_SOURCE_DIR}/bond.h
${LAMMPS_SOURCE_DIR}/citeme.h
${LAMMPS_SOURCE_DIR}/comm.h
${LAMMPS_SOURCE_DIR}/compute.h
${LAMMPS_SOURCE_DIR}/dihedral.h
${LAMMPS_SOURCE_DIR}/domain.h
${LAMMPS_SOURCE_DIR}/error.h
${LAMMPS_SOURCE_DIR}/fix.h
${LAMMPS_SOURCE_DIR}/force.h
${LAMMPS_SOURCE_DIR}/group.h
${LAMMPS_SOURCE_DIR}/improper.h
${LAMMPS_SOURCE_DIR}/input.h
${LAMMPS_SOURCE_DIR}/kspace.h
${LAMMPS_SOURCE_DIR}/lammps.h
${LAMMPS_SOURCE_DIR}/lattice.h
${LAMMPS_SOURCE_DIR}/lmppython.h
${LAMMPS_SOURCE_DIR}/memory.h
${LAMMPS_SOURCE_DIR}/modify.h
${LAMMPS_SOURCE_DIR}/neighbor.h
${LAMMPS_SOURCE_DIR}/neigh_list.h
${LAMMPS_SOURCE_DIR}/output.h
${LAMMPS_SOURCE_DIR}/pair.h
${LAMMPS_SOURCE_DIR}/pointers.h
${LAMMPS_SOURCE_DIR}/region.h
${LAMMPS_SOURCE_DIR}/timer.h
${LAMMPS_SOURCE_DIR}/universe.h
${LAMMPS_SOURCE_DIR}/update.h
${LAMMPS_SOURCE_DIR}/variable.h)
set_target_properties(lammps PROPERTIES OUTPUT_NAME lammps${LAMMPS_LIB_SUFFIX})
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)
install(FILES ${LAMMPS_CXX_HEADERS} DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}/lammps)
install(TARGETS lammps EXPORT LAMMPS_Targets LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
target_include_directories(lammps PUBLIC $<INSTALL_INTERFACE:${CMAKE_INSTALL_INCLUDEDIR}>)
file(MAKE_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/includes/lammps)
foreach(_HEADER ${LAMMPS_CXX_HEADERS})
add_custom_command(OUTPUT ${CMAKE_CURRENT_BINARY_DIR}/includes/lammps/${_HEADER} COMMAND ${CMAKE_COMMAND} -E copy_if_different ${LAMMPS_SOURCE_DIR}/${_HEADER} ${CMAKE_CURRENT_BINARY_DIR}/includes/lammps/${_HEADER} DEPENDS ${LAMMPS_SOURCE_DIR}/${_HEADER})
add_custom_target(${_HEADER} DEPENDS ${CMAKE_CURRENT_BINARY_DIR}/includes/lammps/${_HEADER})
add_dependencies(lammps ${_HEADER})
install(FILES ${LAMMPS_SOURCE_DIR}/${_HEADER} DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}/lammps)
endforeach()
target_include_directories(lammps INTERFACE $<BUILD_INTERFACE:${CMAKE_CURRENT_BINARY_DIR}/includes>)
add_library(LAMMPS::lammps ALIAS lammps)
get_target_property(LAMMPS_DEFINES lammps INTERFACE_COMPILE_DEFINITIONS)
set(LAMMPS_API_DEFINES)
foreach(_DEF ${LAMMPS_DEFINES})
set(LAMMPS_API_DEFINES "${LAMMPS_API_DEFINES} -D${_DEF}")
endforeach()
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/Modules)
else()
list(APPEND LMP_SOURCES ${LIB_SOURCES})
install(EXPORT LAMMPS_Targets FILE LAMMPS_Targets.cmake NAMESPACE LAMMPS:: DESTINATION ${CMAKE_INSTALL_LIBDIR}/cmake/LAMMPS)
include(CMakePackageConfigHelpers)
configure_file(LAMMPSConfig.cmake.in ${CMAKE_CURRENT_BINARY_DIR}/LAMMPSConfig.cmake @ONLY)
write_basic_package_version_file("LAMMPSConfigVersion.cmake" VERSION ${PROJECT_VERSION} COMPATIBILITY ExactVersion)
install(FILES "${CMAKE_CURRENT_BINARY_DIR}/LAMMPSConfig.cmake" "${CMAKE_CURRENT_BINARY_DIR}/LAMMPSConfigVersion.cmake" DESTINATION ${CMAKE_INSTALL_LIBDIR}/cmake/LAMMPS)
endif()
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()
endif()
set_target_properties(lmp PROPERTIES OUTPUT_NAME ${LAMMPS_BINARY})
install(TARGETS lmp DESTINATION ${CMAKE_INSTALL_BINDIR})
install(FILES ${LAMMPS_DOC_DIR}/lammps.1 DESTINATION ${CMAKE_INSTALL_MANDIR}/man1 RENAME ${LAMMPS_BINARY}.1)
endif()
if(BUILD_TOOLS)
add_executable(binary2txt ${LAMMPS_TOOLS_DIR}/binary2txt.cpp)
target_compile_definitions(binary2txt PRIVATE -DLAMMPS_${LAMMPS_SIZES})
install(TARGETS binary2txt DESTINATION ${CMAKE_INSTALL_BINDIR})
include(CheckGeneratorSupport)
if(CMAKE_GENERATOR_SUPPORT_FORTRAN)
enable_language(Fortran)
add_executable(chain.x ${LAMMPS_TOOLS_DIR}/chain.f)
target_link_libraries(chain.x ${CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES})
target_link_libraries(chain.x PRIVATE ${CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES})
install(TARGETS chain.x DESTINATION ${CMAKE_INSTALL_BINDIR})
else()
message(WARNING "CMake build doesn't support fortran, skipping building 'chain.x'")
@ -625,7 +590,7 @@ if(BUILD_TOOLS)
get_filename_component(MSI2LMP_SOURCE_DIR ${LAMMPS_TOOLS_DIR}/msi2lmp/src ABSOLUTE)
file(GLOB MSI2LMP_SOURCES ${MSI2LMP_SOURCE_DIR}/[^.]*.c)
add_executable(msi2lmp ${MSI2LMP_SOURCES})
target_link_libraries(msi2lmp m)
target_link_libraries(msi2lmp PRIVATE ${MATH_LIBRARIES})
install(TARGETS msi2lmp DESTINATION ${CMAKE_INSTALL_BINDIR})
install(FILES ${LAMMPS_DOC_DIR}/msi2lmp.1 DESTINATION ${CMAKE_INSTALL_MANDIR}/man1)
endif()
@ -656,8 +621,12 @@ install(
# This is primarily for people that only want to use the Python wrapper.
###############################################################################
if(BUILD_LIB AND BUILD_SHARED_LIBS)
find_package(PythonInterp)
if (PYTHONINTERP_FOUND)
if(CMAKE_VERSION VERSION_LESS 3.12)
find_package(PythonInterp) # Deprecated since version 3.12
else()
find_package(Python COMPONENTS Interpreter)
endif()
if (PYTHON_EXECUTABLE)
add_custom_target(
install-python
${PYTHON_EXECUTABLE} install.py -v ${LAMMPS_SOURCE_DIR}/version.h
@ -682,8 +651,12 @@ endif()
# This requires either a shared library or that the PYTHON package is included.
###############################################################################
if((BUILD_LIB AND BUILD_SHARED_LIBS) OR (PKG_PYTHON))
find_package(PythonInterp)
if (PYTHONINTERP_FOUND)
if(CMAKE_VERSION VERSION_LESS 3.12)
find_package(PythonInterp) # Deprecated since version 3.12
else()
find_package(Python COMPONENTS Interpreter)
endif()
if (PYTHON_EXECUTABLE)
execute_process(COMMAND ${PYTHON_EXECUTABLE}
-c "import distutils.sysconfig as cg; print(cg.get_python_lib(1,0,prefix='${CMAKE_INSTALL_PREFIX}'))"
OUTPUT_VARIABLE PYTHON_DEFAULT_INSTDIR OUTPUT_STRIP_TRAILING_WHITESPACE)
@ -704,61 +677,71 @@ foreach(PKG ${DEFAULT_PACKAGES} ${ACCEL_PACKAGES})
endif()
endforeach()
get_directory_property(CPPFLAGS DIRECTORY ${CMAKE_SOURCE_DIR} COMPILE_DEFINITIONS)
get_target_property(DEFINES lammps COMPILE_DEFINITIONS)
include(FeatureSummary)
feature_summary(DESCRIPTION "The following tools and libraries have been found and configured:" WHAT PACKAGES_FOUND)
message(STATUS "<<< Build configuration >>>
Build type ${CMAKE_BUILD_TYPE}
Install path ${CMAKE_INSTALL_PREFIX}
Generator ${CMAKE_GENERATOR} using ${CMAKE_MAKE_PROGRAM}
Compilers and Flags:
C++ Compiler ${CMAKE_CXX_COMPILER}
Type ${CMAKE_CXX_COMPILER_ID}
Version ${CMAKE_CXX_COMPILER_VERSION}
C++ Flags ${CMAKE_CXX_FLAGS} ${CMAKE_CXX_FLAGS_${BTYPE}}
Defines ${CPPFLAGS}")
Build type: ${CMAKE_BUILD_TYPE}
Install path: ${CMAKE_INSTALL_PREFIX}
Generator: ${CMAKE_GENERATOR} using ${CMAKE_MAKE_PROGRAM}
-- <<< Compilers and Flags: >>>
-- C++ Compiler: ${CMAKE_CXX_COMPILER}
Type: ${CMAKE_CXX_COMPILER_ID}
Version: ${CMAKE_CXX_COMPILER_VERSION}
C++ Flags: ${CMAKE_CXX_FLAGS} ${CMAKE_CXX_FLAGS_${BTYPE}}
Defines: ${DEFINES}")
get_target_property(OPTIONS lammps COMPILE_OPTIONS)
if(OPTIONS)
message(" Options: ${OPTIONS}")
endif()
get_property(LANGUAGES GLOBAL PROPERTY ENABLED_LANGUAGES)
list (FIND LANGUAGES "Fortran" _index)
if (${_index} GREATER -1)
message(STATUS "Fortran Compiler ${CMAKE_Fortran_COMPILER}
Type ${CMAKE_Fortran_COMPILER_ID}
Version ${CMAKE_Fortran_COMPILER_VERSION}
Fortran Flags ${CMAKE_Fortran_FLAGS} ${CMAKE_Fortran_FLAGS_${BTYPE}}")
message(STATUS "Fortran Compiler: ${CMAKE_Fortran_COMPILER}
Type: ${CMAKE_Fortran_COMPILER_ID}
Version: ${CMAKE_Fortran_COMPILER_VERSION}
Fortran Flags:${CMAKE_Fortran_FLAGS} ${CMAKE_Fortran_FLAGS_${BTYPE}}")
endif()
list (FIND LANGUAGES "C" _index)
if (${_index} GREATER -1)
message(STATUS "C compiler ${CMAKE_C_COMPILER}
Type ${CMAKE_C_COMPILER_ID}
Version ${CMAKE_C_COMPILER_VERSION}
C Flags ${CMAKE_C_FLAGS} ${CMAKE_C_FLAGS_${BTYPE}}")
message(STATUS "C compiler: ${CMAKE_C_COMPILER}
Type: ${CMAKE_C_COMPILER_ID}
Version: ${CMAKE_C_COMPILER_VERSION}
C Flags: ${CMAKE_C_FLAGS} ${CMAKE_C_FLAGS_${BTYPE}}")
endif()
message(STATUS "<<< Linker flags: >>>")
if(BUILD_EXE)
message(STATUS "Executable name: ${LAMMPS_BINARY}")
endif()
if(CMAKE_EXE_LINKER_FLAGS)
message(STATUS "Linker flags:
Executable ${CMAKE_EXE_LINKER_FLAGS}")
message(STATUS "Executable linker flags: ${CMAKE_EXE_LINKER_FLAGS}")
endif()
if(BUILD_SHARED_LIBS)
message(STATUS "Shared library flags: ${CMAKE_SHARED_LINKER_FLAGS}")
message(STATUS "Shared library flags: ${CMAKE_SHARED_LINKER_FLAGS}")
else()
message(STATUS "Static library flags: ${CMAKE_STATIC_LINKER_FLAGS}")
message(STATUS "Static library flags: ${CMAKE_STATIC_LINKER_FLAGS}")
endif()
message(STATUS "Link libraries: ${LAMMPS_LINK_LIBS}")
if(BUILD_MPI)
message(STATUS "Using MPI with headers in ${MPI_CXX_INCLUDE_PATH} and these libraries: ${MPI_CXX_LIBRARIES};${MPI_Fortran_LIBRARIES}")
message(STATUS "<<< MPI flags >>>
-- MPI includes: ${MPI_CXX_INCLUDE_PATH}
-- MPI libraries: ${MPI_CXX_LIBRARIES};${MPI_Fortran_LIBRARIES}")
endif()
if(PKG_GPU)
message(STATUS "GPU API: ${GPU_API}")
message(STATUS "<<< GPU package settings >>>
-- GPU API: ${GPU_API}")
if(GPU_API STREQUAL "CUDA")
message(STATUS "GPU architecture: ${GPU_ARCH}")
elseif(GPU_API STREQUAL "OPENCL")
message(STATUS "OpenCL parameter tuning: ${OCL_TUNE}")
message(STATUS "OpenCL tuning: ${OCL_TUNE}")
endif()
message(STATUS "GPU precision: ${GPU_PREC}")
message(STATUS "GPU precision: ${GPU_PREC}")
endif()
if(PKG_KOKKOS)
message(STATUS "Kokkos Arch: ${KOKKOS_ARCH}")
endif()
if(PKG_KSPACE)
message(STATUS "Using ${FFT} as primary FFT library")
message(STATUS "<<< FFT settings >>>
-- Primary FFT lib: ${FFT}")
if(FFT_SINGLE)
message(STATUS "Using single precision FFTs")
else()

48
cmake/FindLAMMPS.cmake.in
View File

@ -1,48 +0,0 @@
# - Find liblammps
# Find the native liblammps headers and libraries.
#
# The following variables will set:
# LAMMPS_INCLUDE_DIRS - where to find lammps/library.h, etc.
# LAMMPS_LIBRARIES - List of libraries when using lammps.
# LAMMPS_API_DEFINES - lammps library api defines
# LAMMPS_VERSION - lammps library version
# LAMMPS_FOUND - True if liblammps found.
#
# In addition a LAMMPS::LAMMPS imported target is getting created.
#
# LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
# http://lammps.sandia.gov, Sandia National Laboratories
# Steve Plimpton, sjplimp@sandia.gov
#
# Copyright (2003) Sandia Corporation. Under the terms of Contract
# DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
# certain rights in this software. This software is distributed under
# the GNU General Public License.
#
# See the README file in the top-level LAMMPS directory.
#
find_package(PkgConfig)
pkg_check_modules(PC_LAMMPS liblammps@LAMMPS_LIB_SUFFIX@)
find_path(LAMMPS_INCLUDE_DIR lammps/library.h HINTS ${PC_LAMMPS_INCLUDE_DIRS} @CMAKE_INSTALL_FULL_INCLUDEDIR@)
set(LAMMPS_VERSION @LAMMPS_VERSION@)
set(LAMMPS_API_DEFINES @LAMMPS_API_DEFINES@)
find_library(LAMMPS_LIBRARY NAMES lammps@LAMMPS_LIB_SUFFIX@ HINTS ${PC_LAMMPS_LIBRARY_DIRS} @CMAKE_INSTALL_FULL_LIBDIR@)
set(LAMMPS_INCLUDE_DIRS "${LAMMPS_INCLUDE_DIR}")
set(LAMMPS_LIBRARIES "${LAMMPS_LIBRARY}")
include(FindPackageHandleStandardArgs)
# handle the QUIETLY and REQUIRED arguments and set LAMMPS_FOUND to TRUE
# if all listed variables are TRUE
find_package_handle_standard_args(LAMMPS REQUIRED_VARS LAMMPS_LIBRARY LAMMPS_INCLUDE_DIR VERSION_VAR LAMMPS_VERSION)
mark_as_advanced(LAMMPS_INCLUDE_DIR LAMMPS_LIBRARY)
if(LAMMPS_FOUND AND NOT TARGET LAMMPS::LAMMPS)
add_library(LAMMPS::LAMMPS UNKNOWN IMPORTED)
set_target_properties(LAMMPS::LAMMPS PROPERTIES IMPORTED_LOCATION "${LAMMPS_LIBRARY}" INTERFACE_INCLUDE_DIRECTORIES "${LAMMPS_INCLUDE_DIR}" INTERFACE_COMPILE_DEFINITIONS "${LAMMPS_API_DEFINES}")
endif()

92
cmake/LAMMPSConfig.cmake.in Normal file
View File

@ -0,0 +1,92 @@
include(CMakeFindDependencyMacro)
if(@BUILD_MPI@)
find_dependency(MPI REQUIRED CXX)
endif()
if(@PKG_KSPACE@ AND @FFT@ STREQUAL "FFTW3")
if(@FFTW@ STREQUAL "FFTW3" AND NOT TARGET FFTW3::FFTW3)
add_library(FFTW3::FFTW3 UNKNOWN IMPORTED)
set_target_properties(FFTW3::FFTW3 PROPERTIES
IMPORTED_LINK_INTERFACE_LANGUAGES "C"
IMPORTED_LOCATION "@FFTW3_LIBRARY@"
INTERFACE_INCLUDE_DIRECTORIES "@FFTW3_INCLUDE_DIRS@")
endif()
if(@FFTW@ STREQUAL "FFTW3F" AND NOT TARGET FFTW3F::FFTW3F)
add_library(FFTW3F::FFTW3F UNKNOWN IMPORTED)
set_target_properties(FFTW3F::FFTW3F PROPERTIES
IMPORTED_LINK_INTERFACE_LANGUAGES "C"
IMPORTED_LOCATION "@FFTW3F_LIBRARY@"
INTERFACE_INCLUDE_DIRECTORIES "@FFTW3F_INCLUDE_DIRS@")
endif()
endif()
if(NOT @BUILD_SHARED_LIBS@)
if(@WITH_JPEG@)
find_dependency(JPEG REQUIRED)
endif()
if(@WITH_PNG@)
find_dependency(PNG REQUIRED)
find_dependency(ZLIB REQUIRED)
endif()
if(@PKG_KIM@ AND NOT @DOWNLOAD_KIM@)
find_dependency(PkgConfig REQUIRED)
pkg_check_modules(KIM-API REQUIRED IMPORTED_TARGET libkim-api>=@KIM-API_MIN_VERSION@)
if(@CURL_FOUND@)
find_dependency(CURL REQUIRED)
endif()
endif()
if(@PKG_USER-SMD@ AND NOT @DOWNLOAD_EIGEN3@)
find_dependency(Eigen3 NO_MODULE REQUIRED)
endif()
if(@PKG_KSPACE@ AND @FFT@ STREQUAL "FFTW3" AND @FFT_FFTW_THREADS@)
if(@FFTW@ STREQUAL "FFTW3" AND NOT TARGET FFTW3::FFTW3_OMP)
add_library(FFTW3::FFTW3_OMP UNKNOWN IMPORTED)
set_target_properties(FFTW3::FFTW3_OMP PROPERTIES
IMPORTED_LINK_INTERFACE_LANGUAGES "C"
IMPORTED_LOCATION "@FFTW3_OMP_LIBRARY@"
INTERFACE_INCLUDE_DIRECTORIES "@FFTW3_OMP_INCLUDE_DIRS@")
endif()
if(@FFTW@ STREQUAL "FFTW3F" AND NOT TARGET FFTW3F::FFTW3F_OMP)
add_library(FFTW3F::FFTW3F_OMP UNKNOWN IMPORTED)
set_target_properties(FFTW3F::FFTW3F_OMP PROPERTIES
IMPORTED_LINK_INTERFACE_LANGUAGES "C"
IMPORTED_LOCATION "@FFTW3F_OMP_LIBRARY@"
INTERFACE_INCLUDE_DIRECTORIES "@FFTW3F_OMP_INCLUDE_DIRS@")
endif()
endif()
if(@PKG_USER-SCAFACOS@ AND NOT @DOWNLOAD_SCAFACOS@)
find_dependency(PkgConfig REQUIRED)
pkg_check_modules(SCAFACOS REQUIRED IMPORTED_TARGET scafacos)
endif()
if(@PKG_PYTHON@ AND NOT CMAKE_VERSION VERSION_LESS 3.12)
find_package(Python REQUIRED COMPONENTS Development)
endif()
if(@PKG_COMPRESS@)
find_dependency(ZLIB REQUIRED)
endif()
if(@PKG_KOKKOS@)
if(@EXTERNAL_KOKKOS@)
find_dependency(Kokkos 3 REQUIRED)
endif()
endif()
if(@PKG_VORONOI@ AND NOT @DOWNLOAD_VORO@)
if(NOT TARGET VORO::VORO)
add_library(VORO::VORO UNKNOWN IMPORTED)
set_target_properties(VORO::VORO PROPERTIES
IMPORTED_LOCATION "@VORO_LIBRARY@"
INTERFACE_INCLUDE_DIRECTORIES "@VORO_INCLUDE_DIR@")
endif()
endif()
if(@PKG_USER-INTEL@)
if(@INTEL_LRT_MODE@ STREQUAL "THREADS")
find_dependency(Threads REQUIRED)
endif()
if(@TBB_MALLOC_FOUND@)
if(NOT TARGET TBB::TBB_MALLOC)
add_library(TBB::TBB_MALLOC UNKNOWN IMPORTED)
set_target_properties(TBB::TBB_MALLOC PROPERTIES
IMPORTED_LOCATION "@TBB_MALLOC_LIBRARY@"
INTERFACE_INCLUDE_DIRECTORIES "@TBB_MALLOC_INCLUDE_DIR@")
endif()
endif()
endif()
endif()
include("${CMAKE_CURRENT_LIST_DIR}/LAMMPS_Targets.cmake")

28
cmake/Modules/FindFFTW3.cmake
View File

@ -14,14 +14,34 @@ find_path(FFTW3_INCLUDE_DIR fftw3.h HINTS ${PC_FFTW3_INCLUDE_DIRS})
find_library(FFTW3_LIBRARY NAMES fftw3 HINTS ${PC_FFTW3_LIBRARY_DIRS})
find_library(FFTW3_OMP_LIBRARY NAMES fftw3_omp HINTS ${PC_FFTW3_LIBRARY_DIRS})
set(FFTW3_INCLUDE_DIRS ${FFTW3_INCLUDE_DIR})
set(FFTW3_LIBRARIES ${FFTW3_LIBRARY})
set(FFTW3_OMP_LIBRARIES ${FFTW3_OMP_LIBRARY})
include(FindPackageHandleStandardArgs)
# handle the QUIETLY and REQUIRED arguments and set FFTW3_FOUND to TRUE
# if all listed variables are TRUE
find_package_handle_standard_args(FFTW3 DEFAULT_MSG FFTW3_LIBRARY FFTW3_INCLUDE_DIR)
# Copy the results to the output variables and target.
if(FFTW3_FOUND)
set(FFTW3_LIBRARIES ${FFTW3_LIBRARY} )
set(FFTW3_INCLUDE_DIRS ${FFTW3_INCLUDE_DIR} )
if(NOT TARGET FFTW3::FFTW3)
add_library(FFTW3::FFTW3 UNKNOWN IMPORTED)
set_target_properties(FFTW3::FFTW3 PROPERTIES
IMPORTED_LINK_INTERFACE_LANGUAGES "C"
IMPORTED_LOCATION "${FFTW3_LIBRARY}"
INTERFACE_INCLUDE_DIRECTORIES "${FFTW3_INCLUDE_DIRS}")
endif()
if(FFTW3_OMP_LIBRARY)
set(FFTW3_OMP_LIBRARIES ${FFTW3_OMP_LIBRARY})
if(NOT TARGET FFTW3::FFTW3_OMP)
add_library(FFTW3::FFTW3_OMP UNKNOWN IMPORTED)
set_target_properties(FFTW3::FFTW3_OMP PROPERTIES
IMPORTED_LINK_INTERFACE_LANGUAGES "C"
IMPORTED_LOCATION "${FFTW3_OMP_LIBRARY}"
INTERFACE_INCLUDE_DIRECTORIES "${FFTW3_INCLUDE_DIRS}")
endif()
endif()
endif()
mark_as_advanced(FFTW3_INCLUDE_DIR FFTW3_LIBRARY FFTW3_OMP_LIBRARY)

30
cmake/Modules/FindFFTW3F.cmake
View File

@ -13,14 +13,34 @@ find_path(FFTW3F_INCLUDE_DIR fftw3.h HINTS ${PC_FFTW3F_INCLUDE_DIRS})
find_library(FFTW3F_LIBRARY NAMES fftw3f HINTS ${PC_FFTW3F_LIBRARY_DIRS})
find_library(FFTW3F_OMP_LIBRARY NAMES fftw3f_omp HINTS ${PC_FFTW3F_LIBRARY_DIRS})
set(FFTW3F_INCLUDE_DIRS ${FFTW3F_INCLUDE_DIR})
set(FFTW3F_LIBRARIES ${FFTW3F_LIBRARY})
set(FFTW3F_OMP_LIBRARIES ${FFTW3F_OMP_LIBRARY})
include(FindPackageHandleStandardArgs)
# handle the QUIETLY and REQUIRED arguments and set FFTW3F_FOUND to TRUE
# if all listed variables are TRUE
find_package_handle_standard_args(FFTW3F DEFAULT_MSG FFTW3F_LIBRARY FFTW3F_INCLUDE_DIR)
mark_as_advanced(FFTW3F_INCLUDE_DIR FFTW3F_LIBRARY)
# Copy the results to the output variables and target.
if(FFTW3F_FOUND)
set(FFTW3F_LIBRARIES ${FFTW3F_LIBRARY} )
set(FFTW3F_INCLUDE_DIRS ${FFTW3F_INCLUDE_DIR} )
if(NOT TARGET FFTW3F::FFTW3F)
add_library(FFTW3F::FFTW3F UNKNOWN IMPORTED)
set_target_properties(FFTW3F::FFTW3F PROPERTIES
IMPORTED_LINK_INTERFACE_LANGUAGES "C"
IMPORTED_LOCATION "${FFTW3F_LIBRARY}"
INTERFACE_INCLUDE_DIRECTORIES "${FFTW3F_INCLUDE_DIRS}")
endif()
if(FFTW3F_OMP_LIBRARY)
set(FFTW3F_OMP_LIBRARIES ${FFTW3F_OMP_LIBRARY})
if(NOT TARGET FFTW3F::FFTW3F_OMP)
add_library(FFTW3F::FFTW3F_OMP UNKNOWN IMPORTED)
set_target_properties(FFTW3F::FFTW3F_OMP PROPERTIES
IMPORTED_LINK_INTERFACE_LANGUAGES "C"
IMPORTED_LOCATION "${FFTW3F_OMP_LIBRARY}"
INTERFACE_INCLUDE_DIRECTORIES "${FFTW3F_INCLUDE_DIRS}")
endif()
endif()
endif()
mark_as_advanced(FFTW3F_INCLUDE_DIR FFTW3F_LIBRARY FFTW3F_OMP_LIBRARY)

85
cmake/Modules/FindKIM-API.cmake
View File

@ -1,85 +0,0 @@
#
# CDDL HEADER START
#
# The contents of this file are subject to the terms of the Common Development
# and Distribution License Version 1.0 (the "License").
#
# You can obtain a copy of the license at
# http://www.opensource.org/licenses/CDDL-1.0. See the License for the
# specific language governing permissions and limitations under the License.
#
# When distributing Covered Code, include this CDDL HEADER in each file and
# include the License file in a prominent location with the name LICENSE.CDDL.
# If applicable, add the following below this CDDL HEADER, with the fields
# enclosed by brackets "[]" replaced with your own identifying information:
#
# Portions Copyright (c) [yyyy] [name of copyright owner]. All rights reserved.
#
# CDDL HEADER END
#
#
# Copyright (c) 2013--2019, Regents of the University of Minnesota.
# All rights reserved.
#
# Contributors:
# Richard Berger
# Christoph Junghans
# Ryan S. Elliott
#
# - Find KIM-API
#
# sets standard pkg_check_modules variables plus:
#
# KIM-API-CMAKE_C_COMPILER
# KIM-API-CMAKE_CXX_COMPILER
# KIM-API-CMAKE_Fortran_COMPILER
#
function(_KIMAPI_GET_VERSION _OUT_ver _version_hdr)
if(NOT EXISTS ${_version_hdr})
message(FATAL_ERROR "Header file ${_version_hdr} not found (check value of KIM-API_INCLUDE_DIR)")
endif()
foreach(_var KIM_VERSION_MAJOR KIM_VERSION_MINOR KIM_VERSION_PATCH)
file(STRINGS ${_version_hdr} _contents REGEX "#define ${_var}[ \t]+")
if(_contents)
string(REGEX REPLACE ".*#define ${_var}[ \t]+([0-9]+).*" "\\1" _${_var} "${_contents}")
if(${_${_var}} STREQUAL "")
message(FATAL_ERROR "Version parsing failed for ${_var} in ${_version_hdr}, got empty return!")
elseif(NOT ${_${_var}} MATCHES "^[0-9]+$")
message(FATAL_ERROR "Version parsing failed for ${_var} in ${_version_hdr}, excepted a number but got ${_${_var}}!")
endif()
else()
message(FATAL_ERROR "No ${_var} line found in include file ${_version_hdr}")
endif()
endforeach()
set(${_OUT_ver} ${_KIM_VERSION_MAJOR}.${_KIM_VERSION_MINOR}.${_KIM_VERSION_PATCH} PARENT_SCOPE)
endfunction()
if(KIM-API_FIND_QUIETLY)
set(REQ_OR_QUI "QUIET")
else()
set(REQ_OR_QUI "REQUIRED")
endif()
find_package(PkgConfig ${REQ_OR_QUI})
include(FindPackageHandleStandardArgs)
pkg_check_modules(KIM-API ${REQ_OR_QUI} libkim-api>=2.0)
if(KIM-API_FOUND)
pkg_get_variable(KIM-API-CMAKE_C_COMPILER libkim-api CMAKE_C_COMPILER)
pkg_get_variable(KIM-API-CMAKE_CXX_COMPILER libkim-api CMAKE_CXX_COMPILER)
pkg_get_variable(KIM-API_CMAKE_Fortran_COMPILER libkim-api CMAKE_Fortran_COMPILER)
endif()
if(KIM-API_INCLUDEDIR)
_KIMAPI_GET_VERSION(KIM-API_VERSION ${KIM-API_INCLUDEDIR}/KIM_Version.h)
else()
set(KIM-API_VERSION 0)
endif()
# handle the QUIETLY and REQUIRED arguments and set KIM-API_FOUND to TRUE
# if all listed variables are TRUE
find_package_handle_standard_args(KIM-API REQUIRED_VARS KIM-API_LIBRARIES VERSION_VAR KIM-API_VERSION)

13
cmake/Modules/FindLATTE.cmake
View File

@ -7,12 +7,21 @@
find_library(LATTE_LIBRARY NAMES latte)
set(LATTE_LIBRARIES ${LATTE_LIBRARY})
include(FindPackageHandleStandardArgs)
# handle the QUIETLY and REQUIRED arguments and set LATTE_FOUND to TRUE
# if all listed variables are TRUE
find_package_handle_standard_args(LATTE DEFAULT_MSG LATTE_LIBRARY)
# Copy the results to the output variables and target.
if(LATTE_FOUND)
set(LATTE_LIBRARIES ${LATTE_LIBRARY})
if(NOT TARGET LATTE::latte)
add_library(LATTE::latte UNKNOWN IMPORTED)
set_target_properties(LATTE::latte PROPERTIES
IMPORTED_LOCATION "${LATTE_LIBRARY}")
endif()
endif()
mark_as_advanced(LATTE_LIBRARY)

15
cmake/Modules/FindMKL.cmake
View File

@ -10,13 +10,22 @@ find_path(MKL_INCLUDE_DIR mkl_dfti.h HINTS $ENV{MKLROOT}/include)
find_library(MKL_LIBRARY NAMES mkl_rt HINTS $ENV{MKLROOT}/lib $ENV{MKLROOT}/lib/intel64)
set(MKL_LIBRARIES ${MKL_LIBRARY})
set(MKL_INCLUDE_DIRS ${MKL_INCLUDE_DIR})
include(FindPackageHandleStandardArgs)
# handle the QUIETLY and REQUIRED arguments and set MKL_FOUND to TRUE
# if all listed variables are TRUE
find_package_handle_standard_args(MKL DEFAULT_MSG MKL_LIBRARY MKL_INCLUDE_DIR)
if(MKL_FOUND)
set(MKL_LIBRARIES ${MKL_LIBRARY})
set(MKL_INCLUDE_DIRS ${MKL_INCLUDE_DIR})
if(NOT TARGET MKL::MKL)
add_library(MKL::MKL UNKNOWN IMPORTED)
set_target_properties(MKL::MKL PROPERTIES
IMPORTED_LOCATION "${MKL_LIBRARY}"
INTERFACE_INCLUDE_DIRECTORIES "${MKL_INCLUDE_DIR}")
endif()
endif()
mark_as_advanced(MKL_INCLUDE_DIR MKL_LIBRARY )

16
cmake/Modules/FindMSCG.cmake
View File

@ -10,13 +10,23 @@ find_path(MSCG_INCLUDE_DIR mscg.h PATH_SUFFIXES mscg)
find_library(MSCG_LIBRARY NAMES mscg)
set(MSCG_LIBRARIES ${MSCG_LIBRARY})
set(MSCG_INCLUDE_DIRS ${MSCG_INCLUDE_DIR})
include(FindPackageHandleStandardArgs)
# handle the QUIETLY and REQUIRED arguments and set MSCG_FOUND to TRUE
# if all listed variables are TRUE
find_package_handle_standard_args(MSCG DEFAULT_MSG MSCG_LIBRARY MSCG_INCLUDE_DIR)
# Copy the results to the output variables and target.
if(MSCG_FOUND)
set(MSCG_LIBRARIES ${MSCG_LIBRARY})
set(MSCG_INCLUDE_DIRS ${MSCG_INCLUDE_DIR})
if(NOT TARGET MSCG::MSCG)
add_library(MSCG::MSCG UNKNOWN IMPORTED)
set_target_properties(MSCG::MSCG PROPERTIES
IMPORTED_LOCATION "${MSCG_LIBRARY}"
INTERFACE_INCLUDE_DIRECTORIES "${MSCG_INCLUDE_DIR}")
endif()
endif()
mark_as_advanced(MSCG_INCLUDE_DIR MSCG_LIBRARY )

11
cmake/Modules/FindNetCDF.cmake
View File

@ -120,3 +120,14 @@ set (NETCDF_INCLUDE_DIRS ${NetCDF_includes})
include (FindPackageHandleStandardArgs)
find_package_handle_standard_args (NetCDF
DEFAULT_MSG NETCDF_LIBRARIES NETCDF_INCLUDE_DIRS NETCDF_HAS_INTERFACES)
# Copy the results to the output variables and target.
if(NetCDF_FOUND)
if(NOT TARGET NetCDF::NetCDF)
add_library(NetCDF::NetCDF UNKNOWN IMPORTED)
set_target_properties(NetCDF::NetCDF PROPERTIES
IMPORTED_LOCATION "${NETCDF_LIBRARY}"
INTERFACE_INCLUDE_DIRECTORIES "${NETCDF_INCLUDE_DIRS}"
INTERFACE_LINK_LIBRARIES "${NETCDF_LIBRARIES}")
endif()
endif()

9
cmake/Modules/FindPNetCDF.cmake
View File

@ -53,3 +53,12 @@ include (FindPackageHandleStandardArgs)
find_package_handle_standard_args (PNetCDF DEFAULT_MSG PNETCDF_LIBRARIES PNETCDF_INCLUDES)
mark_as_advanced (PNETCDF_LIBRARIES PNETCDF_INCLUDES)
if(PNetCDF_FOUND)
if(NOT TARGET PNetCDF::PNetCDF)
add_library(PNetCDF::PNetCDF UNKNOWN IMPORTED)
set_target_properties(PNetCDF::PNetCDF PROPERTIES
IMPORTED_LOCATION "${PNETCDF_LIBRARIES}"
INTERFACE_INCLUDE_DIRECTORIES "${PNETCDF_INCLUDES}")
endif()
endif()

13
cmake/Modules/FindQUIP.cmake
View File

@ -7,12 +7,21 @@
find_library(QUIP_LIBRARY NAMES quip)
set(QUIP_LIBRARIES ${QUIP_LIBRARY})
include(FindPackageHandleStandardArgs)
# handle the QUIETLY and REQUIRED arguments and set QUIP_FOUND to TRUE
# if all listed variables are TRUE
find_package_handle_standard_args(QUIP DEFAULT_MSG QUIP_LIBRARY)
# Copy the results to the output variables and target.
if(QUIP_FOUND)
set(QUIP_LIBRARIES ${QUIP_LIBRARY})
if(NOT TARGET QUIP::QUIP)
add_library(QUIP::QUIP UNKNOWN IMPORTED)
set_target_properties(QUIP::QUIP PROPERTIES
IMPORTED_LOCATION "${QUIP_LIBRARY}")
endif()
endif()
mark_as_advanced(QUIP_LIBRARY)

46
cmake/Modules/FindTBB.cmake
View File

@ -1,46 +0,0 @@
# - Find parts of TBB
# Find the native TBB headers and libraries.
#
# TBB_INCLUDE_DIRS - where to find tbb.h, etc.
# TBB_LIBRARIES - List of libraries when using tbb.
# TBB_FOUND - True if tbb found.
#
########################################################
# TBB
# TODO use more generic FindTBB
find_path(TBB_INCLUDE_DIR NAMES tbb/tbb.h PATHS $ENV{TBBROOT}/include)
find_library(TBB_LIBRARY NAMES tbb PATHS $ENV{TBBROOT}/lib/intel64/gcc4.7
$ENV{TBBROOT}/lib/intel64/gcc4.4
$ENV{TBBROOT}/lib/intel64/gcc4.1)
set(TBB_LIBRARIES ${TBB_LIBRARY})
set(TBB_INCLUDE_DIRS ${TBB_INCLUDE_DIR})
include(FindPackageHandleStandardArgs)
# handle the QUIETLY and REQUIRED arguments and set TBB_FOUND to TRUE
# if all listed variables are TRUE
find_package_handle_standard_args(TBB DEFAULT_MSG TBB_LIBRARY TBB_INCLUDE_DIR)
mark_as_advanced(TBB_INCLUDE_DIR TBB_LIBRARY )
########################################################
# TBB Malloc
find_path(TBB_MALLOC_INCLUDE_DIR NAMES tbb/tbb.h PATHS $ENV{TBBROOT}/include)
find_library(TBB_MALLOC_LIBRARY NAMES tbbmalloc PATHS $ENV{TBBROOT}/lib/intel64/gcc4.7
$ENV{TBBROOT}/lib/intel64/gcc4.4
$ENV{TBBROOT}/lib/intel64/gcc4.1)
set(TBB_MALLOC_LIBRARIES ${TBB_MALLOC_LIBRARY})
set(TBB_MALLOC_INCLUDE_DIRS ${TBB_MALLOC_INCLUDE_DIR})
include(FindPackageHandleStandardArgs)
# handle the QUIETLY and REQUIRED arguments and set TBB_MALLOC_FOUND to TRUE
# if all listed variables are TRUE
find_package_handle_standard_args(TBB_MALLOC DEFAULT_MSG TBB_MALLOC_LIBRARY TBB_MALLOC_INCLUDE_DIR)
mark_as_advanced(TBB_MALLOC_INCLUDE_DIR TBB_MALLOC_LIBRARY )

36
cmake/Modules/FindTBB_MALLOC.cmake Normal file
View File

@ -0,0 +1,36 @@
# - Find parts of TBB_MALLOC
# Find the native TBB_MALLOC headers and libraries.
#
# TBB_MALLOC_INCLUDE_DIRS - where to find tbb.h, etc.
# TBB_MALLOC_LIBRARIES - List of libraries when using tbb.
# TBB_MALLOC_FOUND - True if tbb found.
#
########################################################
# TBB Malloc
find_path(TBB_MALLOC_INCLUDE_DIR NAMES tbb/tbb.h PATHS $ENV{TBBROOT}/include)
find_library(TBB_MALLOC_LIBRARY NAMES tbbmalloc PATHS $ENV{TBBROOT}/lib/intel64/gcc4.7
$ENV{TBBROOT}/lib/intel64/gcc4.4
$ENV{TBBROOT}/lib/intel64/gcc4.1)
include(FindPackageHandleStandardArgs)
# handle the QUIETLY and REQUIRED arguments and set TBB_MALLOC_FOUND to TRUE
# if all listed variables are TRUE
find_package_handle_standard_args(TBB_MALLOC DEFAULT_MSG TBB_MALLOC_LIBRARY TBB_MALLOC_INCLUDE_DIR)
if(TBB_MALLOC_FOUND)
set(TBB_MALLOC_LIBRARIES ${TBB_MALLOC_LIBRARY})
set(TBB_MALLOC_INCLUDE_DIRS ${TBB_MALLOC_INCLUDE_DIR})
if(NOT TARGET TBB::TBB_MALLOC)
add_library(TBB::TBB_MALLOC UNKNOWN IMPORTED)
set_target_properties(TBB::TBB_MALLOC PROPERTIES
IMPORTED_LOCATION "${TBB_MALLOC_LIBRARY}"
INTERFACE_INCLUDE_DIRECTORIES "${TBB_MALLOC_INCLUDE_DIR}")
endif()
endif()
mark_as_advanced(TBB_MALLOC_INCLUDE_DIR TBB_MALLOC_LIBRARY )

16
cmake/Modules/FindVORO.cmake
View File

@ -10,13 +10,23 @@ find_path(VORO_INCLUDE_DIR voro++.hh PATH_SUFFIXES voro++)
find_library(VORO_LIBRARY NAMES voro++)
set(VORO_LIBRARIES ${VORO_LIBRARY})
set(VORO_INCLUDE_DIRS ${VORO_INCLUDE_DIR})
include(FindPackageHandleStandardArgs)
# handle the QUIETLY and REQUIRED arguments and set VORO_FOUND to TRUE
# if all listed variables are TRUE
find_package_handle_standard_args(VORO DEFAULT_MSG VORO_LIBRARY VORO_INCLUDE_DIR)
# Copy the results to the output variables and target.
if(VORO_FOUND)
set(VORO_LIBRARIES ${VORO_LIBRARY})
set(VORO_INCLUDE_DIRS ${VORO_INCLUDE_DIR})
if(NOT TARGET VORO::VORO)
add_library(VORO::VORO UNKNOWN IMPORTED)
set_target_properties(VORO::VORO PROPERTIES
IMPORTED_LOCATION "${VORO_LIBRARY}"
INTERFACE_INCLUDE_DIRECTORIES "${VORO_INCLUDE_DIR}")
endif()
endif()
mark_as_advanced(VORO_INCLUDE_DIR VORO_LIBRARY )

17
cmake/Modules/FindZMQ.cmake
View File

@ -1,8 +1,19 @@
find_path(ZMQ_INCLUDE_DIR zmq.h)
find_library(ZMQ_LIBRARY NAMES zmq)
set(ZMQ_LIBRARIES ${ZMQ_LIBRARY})
set(ZMQ_INCLUDE_DIRS ${ZMQ_INCLUDE_DIR})
include(FindPackageHandleStandardArgs)
find_package_handle_standard_args(ZMQ DEFAULT_MSG ZMQ_LIBRARY ZMQ_INCLUDE_DIR)
# Copy the results to the output variables and target.
if(ZMQ_FOUND)
set(ZMQ_LIBRARIES ${ZMQ_LIBRARY})
set(ZMQ_INCLUDE_DIRS ${ZMQ_INCLUDE_DIR})
if(NOT TARGET ZMQ::ZMQ)
add_library(ZMQ::ZMQ UNKNOWN IMPORTED)
set_target_properties(ZMQ::ZMQ PROPERTIES
IMPORTED_LINK_INTERFACE_LANGUAGES "C"
IMPORTED_LOCATION "${ZMQ_LIBRARY}"
INTERFACE_INCLUDE_DIRECTORIES "${ZMQ_INCLUDE_DIR}")
endif()
endif()

12
cmake/Modules/MPI4WIN.cmake
View File

@ -16,8 +16,10 @@ else()
endif()
ExternalProject_get_property(mpi4win_build SOURCE_DIR)
add_definitions(-DMPICH_SKIP_MPICXX)
include_directories("${SOURCE_DIR}/include")
set(MPI4WIN_LIBRARIES "${SOURCE_DIR}/lib/libmpi.a")
list(APPEND LAMMPS_DEPS mpi4win_build)
set(LAMMPS_USE_MPI4WIN ON)
file(MAKE_DIRECTORY "${SOURCE_DIR}/include")
add_library(MPI::MPI_CXX UNKNOWN IMPORTED)
set_target_properties(MPI::MPI_CXX PROPERTIES
IMPORTED_LOCATION "${SOURCE_DIR}/lib/libmpi.a"
INTERFACE_INCLUDE_DIRECTORIES "${SOURCE_DIR}/include"
INTERFACE_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX")
add_dependencies(MPI::MPI_CXX mpi4win_build)

7
cmake/Modules/Packages/COMPRESS.cmake
View File

@ -1,5 +1,2 @@
if(PKG_COMPRESS)
find_package(ZLIB REQUIRED)
include_directories(${ZLIB_INCLUDE_DIRS})
list(APPEND LAMMPS_LINK_LIBS ${ZLIB_LIBRARIES})
endif()
find_package(ZLIB REQUIRED)
target_link_libraries(lammps PRIVATE ZLIB::ZLIB)

18
cmake/Modules/Packages/CORESHELL.cmake
View File

@ -1,13 +1,11 @@
if(PKG_CORESHELL)
set(CORESHELL_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/CORESHELL)
set(CORESHELL_SOURCES)
set_property(GLOBAL PROPERTY "CORESHELL_SOURCES" "${CORESHELL_SOURCES}")
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(${CORESHELL_SOURCES_DIR} cs CORESHELL_SOURCES)
# detects styles which have a CORESHELL version
RegisterStylesExt(${CORESHELL_SOURCES_DIR} cs CORESHELL_SOURCES)
get_property(CORESHELL_SOURCES GLOBAL PROPERTY CORESHELL_SOURCES)
get_property(CORESHELL_SOURCES GLOBAL PROPERTY CORESHELL_SOURCES)
list(APPEND LIB_SOURCES ${CORESHELL_SOURCES})
include_directories(${CORESHELL_SOURCES_DIR})
endif()
target_sources(lammps PRIVATE ${CORESHELL_SOURCES})
target_include_directories(lammps PRIVATE ${CORESHELL_SOURCES_DIR})

480
cmake/Modules/Packages/GPU.cmake
View File

@ -1,248 +1,260 @@
if(PKG_GPU)
set(GPU_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/GPU)
set(GPU_SOURCES ${GPU_SOURCES_DIR}/gpu_extra.h
${GPU_SOURCES_DIR}/fix_gpu.h
${GPU_SOURCES_DIR}/fix_gpu.cpp)
set(GPU_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/GPU)
set(GPU_SOURCES ${GPU_SOURCES_DIR}/gpu_extra.h
${GPU_SOURCES_DIR}/fix_gpu.h
${GPU_SOURCES_DIR}/fix_gpu.cpp)
set(GPU_API "opencl" CACHE STRING "API used by GPU package")
set(GPU_API_VALUES opencl cuda hip)
set_property(CACHE GPU_API PROPERTY STRINGS ${GPU_API_VALUES})
validate_option(GPU_API GPU_API_VALUES)
string(TOUPPER ${GPU_API} GPU_API)
set(GPU_API "opencl" CACHE STRING "API used by GPU package")
set(GPU_API_VALUES opencl cuda hip)
set_property(CACHE GPU_API PROPERTY STRINGS ${GPU_API_VALUES})
validate_option(GPU_API GPU_API_VALUES)
string(TOUPPER ${GPU_API} GPU_API)
set(GPU_PREC "mixed" CACHE STRING "LAMMPS GPU precision")
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)
set(GPU_PREC "mixed" CACHE STRING "LAMMPS GPU precision")
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)
if(GPU_PREC STREQUAL "DOUBLE")
set(GPU_PREC_SETTING "DOUBLE_DOUBLE")
elseif(GPU_PREC STREQUAL "MIXED")
set(GPU_PREC_SETTING "SINGLE_DOUBLE")
elseif(GPU_PREC STREQUAL "SINGLE")
set(GPU_PREC_SETTING "SINGLE_SINGLE")
if(GPU_PREC STREQUAL "DOUBLE")
set(GPU_PREC_SETTING "DOUBLE_DOUBLE")
elseif(GPU_PREC STREQUAL "MIXED")
set(GPU_PREC_SETTING "SINGLE_DOUBLE")
elseif(GPU_PREC STREQUAL "SINGLE")
set(GPU_PREC_SETTING "SINGLE_SINGLE")
endif()
file(GLOB GPU_LIB_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/gpu/[^.]*.cpp)
file(MAKE_DIRECTORY ${LAMMPS_LIB_BINARY_DIR}/gpu)
if(GPU_API STREQUAL "CUDA")
find_package(CUDA REQUIRED)
find_program(BIN2C bin2c)
if(NOT BIN2C)
message(FATAL_ERROR "Could not find bin2c, use -DBIN2C=/path/to/bin2c to help cmake finding it.")
endif()
option(CUDPP_OPT "Enable CUDPP_OPT" ON)
option(CUDA_MPS_SUPPORT "Enable tweaks to support CUDA Multi-process service (MPS)" OFF)
if(CUDA_MPS_SUPPORT)
set(GPU_CUDA_MPS_FLAGS "-DCUDA_PROXY")
endif()
file(GLOB GPU_LIB_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/gpu/[^.]*.cpp)
file(MAKE_DIRECTORY ${LAMMPS_LIB_BINARY_DIR}/gpu)
set(GPU_ARCH "sm_30" CACHE STRING "LAMMPS GPU CUDA SM primary architecture (e.g. sm_60)")
if(GPU_API STREQUAL "CUDA")
find_package(CUDA REQUIRED)
find_program(BIN2C bin2c)
if(NOT BIN2C)
message(FATAL_ERROR "Could not find bin2c, use -DBIN2C=/path/to/bin2c to help cmake finding it.")
file(GLOB GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/[^.]*.cu ${CMAKE_CURRENT_SOURCE_DIR}/gpu/[^.]*.cu)
list(REMOVE_ITEM GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_pppm.cu)
cuda_include_directories(${LAMMPS_LIB_SOURCE_DIR}/gpu ${LAMMPS_LIB_BINARY_DIR}/gpu)
if(CUDPP_OPT)
cuda_include_directories(${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini)
file(GLOB GPU_LIB_CUDPP_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini/[^.]*.cpp)
file(GLOB GPU_LIB_CUDPP_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini/[^.]*.cu)
endif()
# build arch/gencode commands for nvcc based on CUDA toolkit version and use choice
# --arch translates directly instead of JIT, so this should be for the preferred or most common architecture
set(GPU_CUDA_GENCODE "-arch=${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
-DUNIX -O3 --use_fast_math -Wno-deprecated-gpu-targets -DNV_KERNEL -DUCL_CUDADR ${GPU_CUDA_GENCODE} -D_${GPU_PREC_SETTING})
cuda_compile(GPU_OBJS ${GPU_LIB_CUDPP_CU} OPTIONS ${CUDA_REQUEST_PIC}
-DUNIX -O3 --use_fast_math -Wno-deprecated-gpu-targets -DUCL_CUDADR ${GPU_CUDA_GENCODE} -D_${GPU_PREC_SETTING})
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
COMMAND ${BIN2C} -c -n ${CU_NAME} ${CU_OBJ} > ${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_NAME}_cubin.h
DEPENDS ${CU_OBJ}
COMMENT "Generating ${CU_NAME}_cubin.h")
list(APPEND 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 PRIVATE ${CUDA_LIBRARIES} ${CUDA_CUDA_LIBRARY})
target_include_directories(gpu PRIVATE ${LAMMPS_LIB_BINARY_DIR}/gpu ${CUDA_INCLUDE_DIRS})
target_compile_definitions(gpu PRIVATE -D_${GPU_PREC_SETTING} -DMPI_GERYON -DUCL_NO_EXIT ${GPU_CUDA_MPS_FLAGS})
if(CUDPP_OPT)
target_include_directories(gpu PRIVATE ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini)
target_compile_definitions(gpu PRIVATE -DUSE_CUDPP)
endif()
target_link_libraries(lammps PRIVATE gpu)
add_executable(nvc_get_devices ${LAMMPS_LIB_SOURCE_DIR}/gpu/geryon/ucl_get_devices.cpp)
target_compile_definitions(nvc_get_devices PRIVATE -DUCL_CUDADR)
target_link_libraries(nvc_get_devices PRIVATE ${CUDA_LIBRARIES} ${CUDA_CUDA_LIBRARY})
target_include_directories(nvc_get_devices PRIVATE ${CUDA_INCLUDE_DIRS})
elseif(GPU_API STREQUAL "OPENCL")
if(${CMAKE_SYSTEM_NAME} STREQUAL "Windows")
# download and unpack support binaries for compilation of windows binaries.
set(LAMMPS_THIRDPARTY_URL "http://download.lammps.org/thirdparty")
file(DOWNLOAD "${LAMMPS_THIRDPARTY_URL}/opencl-win-devel.tar.gz" "${CMAKE_CURRENT_BINARY_DIR}/opencl-win-devel.tar.gz"
EXPECTED_MD5 2c00364888d5671195598b44c2e0d44d)
execute_process(COMMAND ${CMAKE_COMMAND} -E tar xzf opencl-win-devel.tar.gz WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
add_library(OpenCL::OpenCL UNKNOWN IMPORTED)
if(${CMAKE_SYSTEM_PROCESSOR} STREQUAL "x86")
set_target_properties(OpenCL::OpenCL PROPERTIES IMPORTED_LOCATION "${CMAKE_CURRENT_BINARY_DIR}/OpenCL/lib_win32/libOpenCL.dll")
elseif(${CMAKE_SYSTEM_PROCESSOR} STREQUAL "x86_64")
set_target_properties(OpenCL::OpenCL PROPERTIES IMPORTED_LOCATION "${CMAKE_CURRENT_BINARY_DIR}/OpenCL/lib_win64/libOpenCL.dll")
endif()
option(CUDPP_OPT "Enable CUDPP_OPT" ON)
option(CUDA_MPS_SUPPORT "Enable tweaks to support CUDA Multi-process service (MPS)" OFF)
if(CUDA_MPS_SUPPORT)
set(GPU_CUDA_MPS_FLAGS "-DCUDA_PROXY")
endif()
set(GPU_ARCH "sm_30" CACHE STRING "LAMMPS GPU CUDA SM primary architecture (e.g. sm_60)")
file(GLOB GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/[^.]*.cu ${CMAKE_CURRENT_SOURCE_DIR}/gpu/[^.]*.cu)
list(REMOVE_ITEM GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_pppm.cu)
cuda_include_directories(${LAMMPS_LIB_SOURCE_DIR}/gpu ${LAMMPS_LIB_BINARY_DIR}/gpu)
if(CUDPP_OPT)
cuda_include_directories(${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini)
file(GLOB GPU_LIB_CUDPP_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini/[^.]*.cpp)
file(GLOB GPU_LIB_CUDPP_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini/[^.]*.cu)
endif()
# build arch/gencode commands for nvcc based on CUDA toolkit version and use choice
# --arch translates directly instead of JIT, so this should be for the preferred or most common architecture
set(GPU_CUDA_GENCODE "-arch=${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
-DUNIX -O3 --use_fast_math -Wno-deprecated-gpu-targets -DNV_KERNEL -DUCL_CUDADR ${GPU_CUDA_GENCODE} -D_${GPU_PREC_SETTING})
cuda_compile(GPU_OBJS ${GPU_LIB_CUDPP_CU} OPTIONS ${CUDA_REQUEST_PIC}
-DUNIX -O3 --use_fast_math -Wno-deprecated-gpu-targets -DUCL_CUDADR ${GPU_CUDA_GENCODE} -D_${GPU_PREC_SETTING})
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
COMMAND ${BIN2C} -c -n ${CU_NAME} ${CU_OBJ} > ${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_NAME}_cubin.h
DEPENDS ${CU_OBJ}
COMMENT "Generating ${CU_NAME}_cubin.h")
list(APPEND GPU_LIB_SOURCES ${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_NAME}_cubin.h)
endforeach()
set_directory_properties(PROPERTIES ADDITIONAL_MAKE_CLEAN_FILES "${LAMMPS_LIB_BINARY_DIR}/gpu/*_cubin.h")
add_library(gpu STATIC ${GPU_LIB_SOURCES} ${GPU_LIB_CUDPP_SOURCES} ${GPU_OBJS})
target_link_libraries(gpu ${CUDA_LIBRARIES} ${CUDA_CUDA_LIBRARY})
target_include_directories(gpu PRIVATE ${LAMMPS_LIB_BINARY_DIR}/gpu ${CUDA_INCLUDE_DIRS})
target_compile_definitions(gpu PRIVATE -D_${GPU_PREC_SETTING} -DMPI_GERYON -DUCL_NO_EXIT ${GPU_CUDA_MPS_FLAGS})
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)
if(LAMMPS_USE_MPI4WIN)
add_dependencies(gpu mpi4win_build)
endif()
add_executable(nvc_get_devices ${LAMMPS_LIB_SOURCE_DIR}/gpu/geryon/ucl_get_devices.cpp)
target_compile_definitions(nvc_get_devices PRIVATE -DUCL_CUDADR)
target_link_libraries(nvc_get_devices PRIVATE ${CUDA_LIBRARIES} ${CUDA_CUDA_LIBRARY})
target_include_directories(nvc_get_devices PRIVATE ${CUDA_INCLUDE_DIRS})
elseif(GPU_API STREQUAL "OPENCL")
set_target_properties(OpenCL::OpenCL PROPERTIES INTERFACE_INCLUDE_DIRECTORIES "${CMAKE_CURRENT_BINARY_DIR}/OpenCL/include")
else()
find_package(OpenCL REQUIRED)
set(OCL_TUNE "generic" CACHE STRING "OpenCL Device Tuning")
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)
include(OpenCLUtils)
set(OCL_COMMON_HEADERS ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_preprocessor.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_aux_fun1.h)
file(GLOB GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/[^.]*.cu)
list(REMOVE_ITEM GPU_LIB_CU
${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_gayberne.cu
${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_gayberne_lj.cu
${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_re_squared.cu
${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_re_squared_lj.cu
${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff.cu
${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff_zbl.cu
${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff_mod.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)
GenerateOpenCLHeader(re_squared ${CMAKE_CURRENT_BINARY_DIR}/gpu/re_squared_cl.h ${OCL_COMMON_HEADERS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_ellipsoid_extra.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_re_squared.cu)
GenerateOpenCLHeader(re_squared_lj ${CMAKE_CURRENT_BINARY_DIR}/gpu/re_squared_lj_cl.h ${OCL_COMMON_HEADERS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_ellipsoid_extra.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_re_squared_lj.cu)
GenerateOpenCLHeader(tersoff ${CMAKE_CURRENT_BINARY_DIR}/gpu/tersoff_cl.h ${OCL_COMMON_HEADERS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff_extra.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff.cu)
GenerateOpenCLHeader(tersoff_zbl ${CMAKE_CURRENT_BINARY_DIR}/gpu/tersoff_zbl_cl.h ${OCL_COMMON_HEADERS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff_zbl_extra.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff_zbl.cu)
GenerateOpenCLHeader(tersoff_mod ${CMAKE_CURRENT_BINARY_DIR}/gpu/tersoff_mod_cl.h ${OCL_COMMON_HEADERS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff_mod_extra.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff_mod.cu)
list(APPEND GPU_LIB_SOURCES
${CMAKE_CURRENT_BINARY_DIR}/gpu/gayberne_cl.h
${CMAKE_CURRENT_BINARY_DIR}/gpu/gayberne_lj_cl.h
${CMAKE_CURRENT_BINARY_DIR}/gpu/re_squared_cl.h
${CMAKE_CURRENT_BINARY_DIR}/gpu/re_squared_lj_cl.h
${CMAKE_CURRENT_BINARY_DIR}/gpu/tersoff_cl.h
${CMAKE_CURRENT_BINARY_DIR}/gpu/tersoff_zbl_cl.h
${CMAKE_CURRENT_BINARY_DIR}/gpu/tersoff_mod_cl.h
)
add_library(gpu STATIC ${GPU_LIB_SOURCES})
target_link_libraries(gpu ${OpenCL_LIBRARIES})
target_include_directories(gpu PRIVATE ${CMAKE_CURRENT_BINARY_DIR}/gpu ${OpenCL_INCLUDE_DIRS})
target_compile_definitions(gpu PRIVATE -D_${GPU_PREC_SETTING} -D${OCL_TUNE}_OCL -DMPI_GERYON -DUCL_NO_EXIT)
target_compile_definitions(gpu PRIVATE -DUSE_OPENCL)
list(APPEND LAMMPS_LINK_LIBS gpu)
if(LAMMPS_USE_MPI4WIN)
add_dependencies(gpu mpi4win_build)
endif()
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})
elseif(GPU_API STREQUAL "HIP")
if(NOT DEFINED HIP_PATH)
if(NOT DEFINED ENV{HIP_PATH})
set(HIP_PATH "/opt/rocm/hip" CACHE PATH "Path to which HIP has been installed")
else()
set(HIP_PATH $ENV{HIP_PATH} CACHE PATH "Path to which HIP has been installed")
endif()
endif()
set(CMAKE_MODULE_PATH "${HIP_PATH}/cmake" ${CMAKE_MODULE_PATH})
find_package(HIP REQUIRED)
set(HIP_ARCH "gfx906")
file(GLOB GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/[^.]*.cu ${CMAKE_CURRENT_SOURCE_DIR}/gpu/[^.]*.cu)
list(REMOVE_ITEM GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_pppm.cu)
set(GPU_LIB_CU_HIP "")
foreach(CU_FILE ${GPU_LIB_CU})
get_filename_component(CU_NAME ${CU_FILE} NAME_WE)
string(REGEX REPLACE "^.*lal_" "" CU_NAME "${CU_NAME}")
set(CU_CPP_FILE "${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_NAME}.cu.cpp")
set(CUBIN_FILE "${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_NAME}.cubin")
set(CUBIN_H_FILE "${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_NAME}_cubin.h")
configure_file(${CU_FILE} ${CU_CPP_FILE} COPYONLY)
add_custom_command(OUTPUT ${CUBIN_FILE}
VERBATIM COMMAND ${HIP_HIPCC_EXECUTABLE} --genco -t="${HIP_ARCH}" -f=\"-O3 -ffast-math -DUSE_HIP -D_${GPU_PREC_SETTING} -I${LAMMPS_LIB_SOURCE_DIR}/gpu\" -o ${CUBIN_FILE} ${CU_CPP_FILE}
DEPENDS ${CU_CPP_FILE}
COMMENT "Generating ${CU_NAME}.cubin")
add_custom_command(OUTPUT ${CUBIN_H_FILE}
COMMAND ${CMAKE_COMMAND} -D SOURCE_DIR=${CMAKE_CURRENT_SOURCE_DIR} -D VARNAME=${CU_NAME} -D HEADER_FILE=${CUBIN_H_FILE} -D SOURCE_FILES=${CUBIN_FILE} -P ${CMAKE_CURRENT_SOURCE_DIR}/Modules/GenerateBinaryHeader.cmake
DEPENDS ${CUBIN_FILE}
COMMENT "Generating ${CU_NAME}_cubin.h")
list(APPEND GPU_LIB_SOURCES ${CUBIN_H_FILE})
endforeach()
set_directory_properties(PROPERTIES ADDITIONAL_MAKE_CLEAN_FILES "${LAMMPS_LIB_BINARY_DIR}/gpu/*_cubin.h ${LAMMPS_LIB_BINARY_DIR}/gpu/*.cu.cpp")
hip_add_library(gpu STATIC ${GPU_LIB_SOURCES})
target_include_directories(gpu PRIVATE ${LAMMPS_LIB_BINARY_DIR}/gpu)
target_compile_definitions(gpu PRIVATE -D_${GPU_PREC_SETTING} -DMPI_GERYON -DUCL_NO_EXIT)
target_compile_definitions(gpu PRIVATE -DUSE_HIP)
hip_add_executable(hip_get_devices ${LAMMPS_LIB_SOURCE_DIR}/gpu/geryon/ucl_get_devices.cpp)
target_compile_definitions(hip_get_devices PRIVATE -DUCL_HIP)
list(APPEND LAMMPS_LINK_LIBS gpu)
endif()
set(OCL_TUNE "generic" CACHE STRING "OpenCL Device Tuning")
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 ${OCL_TUNE} OCL_TUNE)
# GPU package
FindStyleHeaders(${GPU_SOURCES_DIR} FIX_CLASS fix_ FIX)
include(OpenCLUtils)
set(OCL_COMMON_HEADERS ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_preprocessor.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_aux_fun1.h)
set_property(GLOBAL PROPERTY "GPU_SOURCES" "${GPU_SOURCES}")
file(GLOB GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/[^.]*.cu)
list(REMOVE_ITEM GPU_LIB_CU
${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_gayberne.cu
${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_gayberne_lj.cu
${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_re_squared.cu
${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_re_squared_lj.cu
${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff.cu
${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff_zbl.cu
${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff_mod.cu
)
# detects styles which have GPU version
RegisterStylesExt(${GPU_SOURCES_DIR} gpu GPU_SOURCES)
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()
get_property(GPU_SOURCES GLOBAL PROPERTY GPU_SOURCES)
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)
GenerateOpenCLHeader(re_squared ${CMAKE_CURRENT_BINARY_DIR}/gpu/re_squared_cl.h ${OCL_COMMON_HEADERS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_ellipsoid_extra.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_re_squared.cu)
GenerateOpenCLHeader(re_squared_lj ${CMAKE_CURRENT_BINARY_DIR}/gpu/re_squared_lj_cl.h ${OCL_COMMON_HEADERS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_ellipsoid_extra.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_re_squared_lj.cu)
GenerateOpenCLHeader(tersoff ${CMAKE_CURRENT_BINARY_DIR}/gpu/tersoff_cl.h ${OCL_COMMON_HEADERS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff_extra.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff.cu)
GenerateOpenCLHeader(tersoff_zbl ${CMAKE_CURRENT_BINARY_DIR}/gpu/tersoff_zbl_cl.h ${OCL_COMMON_HEADERS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff_zbl_extra.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff_zbl.cu)
GenerateOpenCLHeader(tersoff_mod ${CMAKE_CURRENT_BINARY_DIR}/gpu/tersoff_mod_cl.h ${OCL_COMMON_HEADERS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff_mod_extra.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff_mod.cu)
list(APPEND LIB_SOURCES ${GPU_SOURCES})
include_directories(${GPU_SOURCES_DIR})
endif()
list(APPEND GPU_LIB_SOURCES
${CMAKE_CURRENT_BINARY_DIR}/gpu/gayberne_cl.h
${CMAKE_CURRENT_BINARY_DIR}/gpu/gayberne_lj_cl.h
${CMAKE_CURRENT_BINARY_DIR}/gpu/re_squared_cl.h
${CMAKE_CURRENT_BINARY_DIR}/gpu/re_squared_lj_cl.h
${CMAKE_CURRENT_BINARY_DIR}/gpu/tersoff_cl.h
${CMAKE_CURRENT_BINARY_DIR}/gpu/tersoff_zbl_cl.h
${CMAKE_CURRENT_BINARY_DIR}/gpu/tersoff_mod_cl.h
)
add_library(gpu STATIC ${GPU_LIB_SOURCES})
target_link_libraries(gpu PRIVATE OpenCL::OpenCL)
target_include_directories(gpu PRIVATE ${CMAKE_CURRENT_BINARY_DIR}/gpu)
target_compile_definitions(gpu PRIVATE -D_${GPU_PREC_SETTING} -D${OCL_TUNE}_OCL -DMPI_GERYON -DUCL_NO_EXIT)
target_compile_definitions(gpu PRIVATE -DUSE_OPENCL)
target_link_libraries(lammps PRIVATE 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::OpenCL)
elseif(GPU_API STREQUAL "HIP")
if(NOT DEFINED HIP_PATH)
if(NOT DEFINED ENV{HIP_PATH})
set(HIP_PATH "/opt/rocm/hip" CACHE PATH "Path to which HIP has been installed")
else()
set(HIP_PATH $ENV{HIP_PATH} CACHE PATH "Path to which HIP has been installed")
endif()
endif()
set(CMAKE_MODULE_PATH "${HIP_PATH}/cmake" ${CMAKE_MODULE_PATH})
find_package(HIP REQUIRED)
set(HIP_ARCH "gfx906")
file(GLOB GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/[^.]*.cu ${CMAKE_CURRENT_SOURCE_DIR}/gpu/[^.]*.cu)
list(REMOVE_ITEM GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_pppm.cu)
set(GPU_LIB_CU_HIP "")
foreach(CU_FILE ${GPU_LIB_CU})
get_filename_component(CU_NAME ${CU_FILE} NAME_WE)
string(REGEX REPLACE "^.*lal_" "" CU_NAME "${CU_NAME}")
set(CU_CPP_FILE "${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_NAME}.cu.cpp")
set(CUBIN_FILE "${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_NAME}.cubin")
set(CUBIN_H_FILE "${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_NAME}_cubin.h")
configure_file(${CU_FILE} ${CU_CPP_FILE} COPYONLY)
add_custom_command(OUTPUT ${CUBIN_FILE}
VERBATIM COMMAND ${HIP_HIPCC_EXECUTABLE} --genco -t="${HIP_ARCH}" -f=\"-O3 -ffast-math -DUSE_HIP -D_${GPU_PREC_SETTING} -I${LAMMPS_LIB_SOURCE_DIR}/gpu\" -o ${CUBIN_FILE} ${CU_CPP_FILE}
DEPENDS ${CU_CPP_FILE}
COMMENT "Generating ${CU_NAME}.cubin")
add_custom_command(OUTPUT ${CUBIN_H_FILE}
COMMAND ${CMAKE_COMMAND} -D SOURCE_DIR=${CMAKE_CURRENT_SOURCE_DIR} -D VARNAME=${CU_NAME} -D HEADER_FILE=${CUBIN_H_FILE} -D SOURCE_FILES=${CUBIN_FILE} -P ${CMAKE_CURRENT_SOURCE_DIR}/Modules/GenerateBinaryHeader.cmake
DEPENDS ${CUBIN_FILE}
COMMENT "Generating ${CU_NAME}_cubin.h")
list(APPEND GPU_LIB_SOURCES ${CUBIN_H_FILE})
endforeach()
set_directory_properties(PROPERTIES ADDITIONAL_MAKE_CLEAN_FILES "${LAMMPS_LIB_BINARY_DIR}/gpu/*_cubin.h ${LAMMPS_LIB_BINARY_DIR}/gpu/*.cu.cpp")
hip_add_library(gpu STATIC ${GPU_LIB_SOURCES})
target_include_directories(gpu PRIVATE ${LAMMPS_LIB_BINARY_DIR}/gpu)
target_compile_definitions(gpu PRIVATE -D_${GPU_PREC_SETTING} -DMPI_GERYON -DUCL_NO_EXIT)
target_compile_definitions(gpu PRIVATE -DUSE_HIP)
hip_add_executable(hip_get_devices ${LAMMPS_LIB_SOURCE_DIR}/gpu/geryon/ucl_get_devices.cpp)
target_compile_definitions(hip_get_devices PRIVATE -DUCL_HIP)
target_link_libraries(lammps PRIVATE gpu)
endif()
# GPU package
FindStyleHeaders(${GPU_SOURCES_DIR} FIX_CLASS fix_ FIX)
set_property(GLOBAL PROPERTY "GPU_SOURCES" "${GPU_SOURCES}")
# detects styles which have GPU version
RegisterStylesExt(${GPU_SOURCES_DIR} gpu GPU_SOURCES)
get_property(GPU_SOURCES GLOBAL PROPERTY GPU_SOURCES)
target_link_libraries(gpu PRIVATE MPI::MPI_CXX)
if(BUILD_LIB AND NOT BUILD_SHARED_LIBS)
install(TARGETS gpu EXPORT LAMMPS_Targets LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
endif()
target_compile_definitions(gpu PRIVATE -DLAMMPS_${LAMMPS_SIZES})
set_target_properties(gpu PROPERTIES OUTPUT_NAME lammps_gpu${LAMMPS_LIB_SUFFIX})
target_sources(lammps PRIVATE ${GPU_SOURCES})
target_include_directories(lammps PRIVATE ${GPU_SOURCES_DIR})

119
cmake/Modules/Packages/KIM.cmake
View File

@ -1,67 +1,58 @@
if(PKG_KIM)
set(KIM-API_MIN_VERSION 2.1)
find_package(CURL)
if(CURL_FOUND)
include_directories(${CURL_INCLUDE_DIRS})
list(APPEND LAMMPS_LINK_LIBS ${CURL_LIBRARIES})
add_definitions(-DLMP_KIM_CURL)
set(LMP_DEBUG_CURL OFF CACHE STRING "Set libcurl verbose mode on/off. If on, it displays a lot of verbose information about its operations.")
mark_as_advanced(LMP_DEBUG_CURL)
if(LMP_DEBUG_CURL)
add_definitions(-DLMP_DEBUG_CURL)
endif()
set(LMP_NO_SSL_CHECK OFF CACHE STRING "Tell libcurl to not verify the peer. If on, the connection succeeds regardless of the names in the certificate. Insecure - Use with caution!")
mark_as_advanced(LMP_NO_SSL_CHECK)
if(LMP_NO_SSL_CHECK)
add_definitions(-DLMP_NO_SSL_CHECK)
endif()
set(KIM-API_MIN_VERSION 2.1.3)
find_package(CURL)
if(CURL_FOUND)
target_link_libraries(lammps PRIVATE CURL::libcurl)
target_compile_definitions(lammps PRIVATE -DLMP_KIM_CURL)
set(LMP_DEBUG_CURL OFF CACHE STRING "Set libcurl verbose mode on/off. If on, it displays a lot of verbose information about its operations.")
mark_as_advanced(LMP_DEBUG_CURL)
if(LMP_DEBUG_CURL)
target_compile_definitions(lammps PRIVATE -DLMP_DEBUG_CURL)
endif()
find_package(KIM-API QUIET)
if(KIM-API_FOUND)
if (KIM-API_VERSION VERSION_LESS ${KIM-API_MIN_VERSION})
if ("${DOWNLOAD_KIM}" STREQUAL "")
message(WARNING "Unsuitable KIM-API version \"${KIM-API_VERSION}\" found, but required is at least \"${KIM-API_MIN_VERSION}\". Default behavior set to download and build our own.")
endif()
set(DOWNLOAD_KIM_DEFAULT ON)
else()
set(DOWNLOAD_KIM_DEFAULT OFF)
endif()
else()
if ("${DOWNLOAD_KIM}" STREQUAL "")
message(WARNING "KIM-API package not found. Default behavior set to download and build our own")
endif()
set(DOWNLOAD_KIM_DEFAULT ON)
set(LMP_NO_SSL_CHECK OFF CACHE STRING "Tell libcurl to not verify the peer. If on, the connection succeeds regardless of the names in the certificate. Insecure - Use with caution!")
mark_as_advanced(LMP_NO_SSL_CHECK)
if(LMP_NO_SSL_CHECK)
target_compile_definitions(lammps PRIVATE -DLMP_NO_SSL_CHECK)
endif()
option(DOWNLOAD_KIM "Download KIM-API from OpenKIM instead of using an already installed one" ${DOWNLOAD_KIM_DEFAULT})
if(DOWNLOAD_KIM)
message(STATUS "KIM-API download requested - we will build our own")
# Workaround for cross compilation with MinGW where ${CMAKE_INSTALL_LIBDIR}
# is a full path, so we need to remove the prefix
string(REPLACE ${CMAKE_INSTALL_PREFIX} "" _KIM_LIBDIR ${CMAKE_INSTALL_LIBDIR})
include(ExternalProject)
enable_language(C)
enable_language(Fortran)
ExternalProject_Add(kim_build
URL https://s3.openkim.org/kim-api/kim-api-2.1.3.txz
URL_MD5 6ee829a1bbba5f8b9874c88c4c4ebff8
BINARY_DIR build
CMAKE_ARGS ${CMAKE_REQUEST_PIC}
-DCMAKE_C_COMPILER=${CMAKE_C_COMPILER}
-DCMAKE_CXX_COMPILER=${CMAKE_CXX_COMPILER}
-DCMAKE_Fortran_COMPILER=${CMAKE_Fortran_COMPILER}
-DCMAKE_INSTALL_PREFIX=<INSTALL_DIR>
-DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}
-DCMAKE_MAKE_PROGRAM=${CMAKE_MAKE_PROGRAM}
-DCMAKE_TOOLCHAIN_FILE=${CMAKE_TOOLCHAIN_FILE}
BUILD_BYPRODUCTS <INSTALL_DIR>/${_KIM_LIBDIR}/libkim-api${CMAKE_SHARED_LIBRARY_SUFFIX}
)
ExternalProject_get_property(kim_build INSTALL_DIR)
set(KIM-API_INCLUDE_DIRS ${INSTALL_DIR}/include/kim-api)
set(KIM-API_LDFLAGS ${INSTALL_DIR}/${_KIM_LIBDIR}/libkim-api${CMAKE_SHARED_LIBRARY_SUFFIX})
list(APPEND LAMMPS_DEPS kim_build)
else()
find_package(KIM-API ${KIM-API_MIN_VERSION} REQUIRED)
endif()
list(APPEND LAMMPS_LINK_LIBS "${KIM-API_LDFLAGS}")
include_directories(${KIM-API_INCLUDE_DIRS})
endif()
find_package(PkgConfig QUIET)
set(DOWNLOAD_KIM_DEFAULT ON)
if(PKG_CONFIG_FOUND)
pkg_check_modules(KIM-API QUIET libkim-api>=${KIM-API_MIN_VERSION})
if(KIM-API_FOUND)
set(DOWNLOAD_KIM_DEFAULT OFF)
endif()
endif()
option(DOWNLOAD_KIM "Download KIM-API from OpenKIM instead of using an already installed one" ${DOWNLOAD_KIM_DEFAULT})
if(DOWNLOAD_KIM)
message(STATUS "KIM-API download requested - we will build our own")
include(ExternalProject)
enable_language(C)
enable_language(Fortran)
ExternalProject_Add(kim_build
URL https://s3.openkim.org/kim-api/kim-api-2.1.3.txz
URL_MD5 6ee829a1bbba5f8b9874c88c4c4ebff8
BINARY_DIR build
CMAKE_ARGS ${CMAKE_REQUEST_PIC}
-DCMAKE_C_COMPILER=${CMAKE_C_COMPILER}
-DCMAKE_CXX_COMPILER=${CMAKE_CXX_COMPILER}
-DCMAKE_Fortran_COMPILER=${CMAKE_Fortran_COMPILER}
-DCMAKE_INSTALL_LIBDIR=lib
-DCMAKE_INSTALL_PREFIX=<INSTALL_DIR>
-DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}
-DCMAKE_MAKE_PROGRAM=${CMAKE_MAKE_PROGRAM}
-DCMAKE_TOOLCHAIN_FILE=${CMAKE_TOOLCHAIN_FILE}
BUILD_BYPRODUCTS <INSTALL_DIR>/lib/libkim-api${CMAKE_SHARED_LIBRARY_SUFFIX}
)
ExternalProject_get_property(kim_build INSTALL_DIR)
file(MAKE_DIRECTORY ${INSTALL_DIR}/include/kim-api)
add_library(LAMMPS::KIM UNKNOWN IMPORTED)
set_target_properties(LAMMPS::KIM PROPERTIES
IMPORTED_LOCATION "${INSTALL_DIR}/lib/libkim-api${CMAKE_SHARED_LIBRARY_SUFFIX}"
INTERFACE_INCLUDE_DIRECTORIES "${INSTALL_DIR}/include/kim-api")
target_link_libraries(lammps PRIVATE LAMMPS::KIM)
add_dependencies(LAMMPS::KIM kim_build)
else()
find_package(PkgConfig REQUIRED)
pkg_check_modules(KIM-API REQUIRED IMPORTED_TARGET libkim-api>=${KIM-API_MIN_VERSION})
target_link_libraries(lammps PRIVATE PkgConfig::KIM-API)
endif()

179
cmake/Modules/Packages/KOKKOS.cmake
View File

@ -1,90 +1,95 @@
if(PKG_KOKKOS)
find_package(Kokkos 3 QUIET)
if(Kokkos_FOUND)
set(DOWNLOAD_KOKKOS_DEFAULT OFF)
else()
set(DOWNLOAD_KOKKOS_DEFAULT ON)
option(EXTERNAL_KOKKOS "Build against external kokkos library" OFF)
option(DOWNLOAD_KOKKOS "Download the KOKKOS library instead of using the bundled one" OFF)
if(DOWNLOAD_KOKKOS)
message(STATUS "KOKKOS download requested - we will build our own")
file(DOWNLOAD https://github.com/kokkos/kokkos/compare/3.0.00...stanmoore1:lammps.diff ${CMAKE_CURRENT_BINARY_DIR}/kokkos-lammps.patch)
include(ExternalProject)
ExternalProject_Add(kokkos_build
URL https://github.com/kokkos/kokkos/archive/3.0.00.tar.gz
URL_MD5 281c7093aa3a603276e93abdf4be23b9
PATCH_COMMAND patch -p1 < ${CMAKE_CURRENT_BINARY_DIR}/kokkos-lammps.patch
CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=<INSTALL_DIR> ${CMAKE_REQUEST_PIC}
-DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE} -DCMAKE_INSTALL_LIBDIR=lib
-DCMAKE_MAKE_PROGRAM=${CMAKE_MAKE_PROGRAM} -DCMAKE_TOOLCHAIN_FILE=${CMAKE_TOOLCHAIN_FILE}
BUILD_BYPRODUCTS <INSTALL_DIR>/lib/libkokkoscore.a
)
ExternalProject_get_property(kokkos_build INSTALL_DIR)
file(MAKE_DIRECTORY ${INSTALL_DIR}/include)
add_library(LAMMPS::KOKKOS UNKNOWN IMPORTED)
set_target_properties(LAMMPS::KOKKOS PROPERTIES
IMPORTED_LOCATION "${INSTALL_DIR}/lib/libkokkoscore.a"
INTERFACE_INCLUDE_DIRECTORIES "${INSTALL_DIR}/include"
INTERFACE_LINK_LIBRARIES ${CMAKE_DL_LIBS})
target_link_libraries(lammps PRIVATE LAMMPS::KOKKOS)
add_dependencies(LAMMPS::KOKKOS kokkos_build)
elseif(EXTERNAL_KOKKOS)
find_package(Kokkos 3)
if(NOT Kokkos_FOUND)
message(FATAL_ERROR "KOKKOS library not found, help CMake to find it by setting KOKKOS_LIBRARY, or set DOWNLOAD_KOKKOS=ON to download it")
endif()
option(DOWNLOAD_KOKKOS "Download the KOKKOS library instead of using an already installed one" ${DOWNLOAD_KOKKOS_DEFAULT})
if(DOWNLOAD_KOKKOS)
message(STATUS "KOKKOS download requested - we will build our own")
# Workaround for cross compilation with MinGW where ${CMAKE_INSTALL_LIBDIR}
# is a full path, so we need to remove the prefix
string(REPLACE ${CMAKE_INSTALL_PREFIX} "" _KOKKOS_LIBDIR ${CMAKE_INSTALL_LIBDIR})
include(ExternalProject)
ExternalProject_Add(kokkos_build
URL https://github.com/kokkos/kokkos/archive/3.0.00.tar.gz
URL_MD5 281c7093aa3a603276e93abdf4be23b9
PATCH_COMMAND patch -p3 < ${CMAKE_CURRENT_SOURCE_DIR}/2826.patch
CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=<INSTALL_DIR> ${CMAKE_REQUEST_PIC}
-DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}
-DCMAKE_MAKE_PROGRAM=${CMAKE_MAKE_PROGRAM} -DCMAKE_TOOLCHAIN_FILE=${CMAKE_TOOLCHAIN_FILE}
BUILD_BYPRODUCTS <INSTALL_DIR>/${_KOKKOS_LIBDIR}/libkokkoscore.a
)
list(APPEND LAMMPS_DEPS kokkos_build)
ExternalProject_get_property(kokkos_build INSTALL_DIR)
set(KOKKOS_LIBRARIES ${INSTALL_DIR}/${_KOKKOS_LIBDIR}/libkokkoscore.a)
set(KOKKOS_INCLUDE_DIRS ${INSTALL_DIR}/include)
include_directories(${KOKKOS_INCLUDE_DIRS})
list(APPEND LAMMPS_LINK_LIBS ${KOKKOS_LIBRARIES})
else()
find_package(Kokkos 3)
if(NOT Kokkos_FOUND)
message(FATAL_ERROR "KOKKOS library not found, help CMake to find it by setting KOKKOS_LIBRARY, or set DOWNLOAD_KOKKOS=ON to download it")
endif()
list(APPEND LAMMPS_LINK_LIBS Kokkos::kokkos)
endif()
add_definitions(-DLMP_KOKKOS)
target_link_libraries(lammps PRIVATE Kokkos::kokkos)
else()
set(LAMMPS_LIB_KOKKOS_SRC_DIR ${LAMMPS_LIB_SOURCE_DIR}/kokkos)
set(LAMMPS_LIB_KOKKOS_BIN_DIR ${LAMMPS_LIB_BINARY_DIR}/kokkos)
add_subdirectory(${LAMMPS_LIB_KOKKOS_SRC_DIR} ${LAMMPS_LIB_KOKKOS_BIN_DIR})
set(KOKKOS_PKG_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/KOKKOS)
set(KOKKOS_PKG_SOURCES ${KOKKOS_PKG_SOURCES_DIR}/kokkos.cpp
${KOKKOS_PKG_SOURCES_DIR}/atom_kokkos.cpp
${KOKKOS_PKG_SOURCES_DIR}/atom_vec_kokkos.cpp
${KOKKOS_PKG_SOURCES_DIR}/comm_kokkos.cpp
${KOKKOS_PKG_SOURCES_DIR}/comm_tiled_kokkos.cpp
${KOKKOS_PKG_SOURCES_DIR}/min_kokkos.cpp
${KOKKOS_PKG_SOURCES_DIR}/min_linesearch_kokkos.cpp
${KOKKOS_PKG_SOURCES_DIR}/neighbor_kokkos.cpp
${KOKKOS_PKG_SOURCES_DIR}/neigh_list_kokkos.cpp
${KOKKOS_PKG_SOURCES_DIR}/neigh_bond_kokkos.cpp
${KOKKOS_PKG_SOURCES_DIR}/fix_nh_kokkos.cpp
${KOKKOS_PKG_SOURCES_DIR}/nbin_kokkos.cpp
${KOKKOS_PKG_SOURCES_DIR}/npair_kokkos.cpp
${KOKKOS_PKG_SOURCES_DIR}/npair_halffull_kokkos.cpp
${KOKKOS_PKG_SOURCES_DIR}/domain_kokkos.cpp
${KOKKOS_PKG_SOURCES_DIR}/modify_kokkos.cpp)
if(PKG_KSPACE)
list(APPEND KOKKOS_PKG_SOURCES ${KOKKOS_PKG_SOURCES_DIR}/fft3d_kokkos.cpp
${KOKKOS_PKG_SOURCES_DIR}/gridcomm_kokkos.cpp
${KOKKOS_PKG_SOURCES_DIR}/remap_kokkos.cpp)
if(KOKKOS_ENABLE_CUDA)
if(NOT ${FFT} STREQUAL "KISS")
add_definitions(-DFFT_CUFFT)
list(APPEND LAMMPS_LINK_LIBS cufft)
endif()
endif()
endif()
set_property(GLOBAL PROPERTY "KOKKOS_PKG_SOURCES" "${KOKKOS_PKG_SOURCES}")
# detects styles which have KOKKOS version
RegisterStylesExt(${KOKKOS_PKG_SOURCES_DIR} kokkos KOKKOS_PKG_SOURCES)
# register kokkos-only styles
RegisterNBinStyle(${KOKKOS_PKG_SOURCES_DIR}/nbin_kokkos.h)
RegisterNPairStyle(${KOKKOS_PKG_SOURCES_DIR}/npair_kokkos.h)
RegisterNPairStyle(${KOKKOS_PKG_SOURCES_DIR}/npair_halffull_kokkos.h)
if(PKG_USER-DPD)
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()
get_property(KOKKOS_PKG_SOURCES GLOBAL PROPERTY KOKKOS_PKG_SOURCES)
list(APPEND LIB_SOURCES ${KOKKOS_PKG_SOURCES})
include_directories(${KOKKOS_PKG_SOURCES_DIR})
set(Kokkos_INCLUDE_DIRS ${LAMMPS_LIB_KOKKOS_SRC_DIR}/core/src
${LAMMPS_LIB_KOKKOS_SRC_DIR}/containers/src
${LAMMPS_LIB_KOKKOS_SRC_DIR}/algorithms/src
${LAMMPS_LIB_KOKKOS_BIN_DIR})
target_include_directories(lammps PRIVATE ${Kokkos_INCLUDE_DIRS})
target_link_libraries(lammps PRIVATE kokkos)
endif()
target_compile_definitions(lammps PRIVATE -DLMP_KOKKOS)
set(KOKKOS_PKG_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/KOKKOS)
set(KOKKOS_PKG_SOURCES ${KOKKOS_PKG_SOURCES_DIR}/kokkos.cpp
${KOKKOS_PKG_SOURCES_DIR}/atom_kokkos.cpp
${KOKKOS_PKG_SOURCES_DIR}/atom_vec_kokkos.cpp
${KOKKOS_PKG_SOURCES_DIR}/comm_kokkos.cpp
${KOKKOS_PKG_SOURCES_DIR}/comm_tiled_kokkos.cpp
${KOKKOS_PKG_SOURCES_DIR}/min_kokkos.cpp
${KOKKOS_PKG_SOURCES_DIR}/min_linesearch_kokkos.cpp
${KOKKOS_PKG_SOURCES_DIR}/neighbor_kokkos.cpp
${KOKKOS_PKG_SOURCES_DIR}/neigh_list_kokkos.cpp
${KOKKOS_PKG_SOURCES_DIR}/neigh_bond_kokkos.cpp
${KOKKOS_PKG_SOURCES_DIR}/fix_nh_kokkos.cpp
${KOKKOS_PKG_SOURCES_DIR}/nbin_kokkos.cpp
${KOKKOS_PKG_SOURCES_DIR}/npair_kokkos.cpp
${KOKKOS_PKG_SOURCES_DIR}/npair_halffull_kokkos.cpp
${KOKKOS_PKG_SOURCES_DIR}/domain_kokkos.cpp
${KOKKOS_PKG_SOURCES_DIR}/modify_kokkos.cpp)
if(PKG_KSPACE)
list(APPEND KOKKOS_PKG_SOURCES ${KOKKOS_PKG_SOURCES_DIR}/fft3d_kokkos.cpp
${KOKKOS_PKG_SOURCES_DIR}/gridcomm_kokkos.cpp
${KOKKOS_PKG_SOURCES_DIR}/remap_kokkos.cpp)
if(KOKKOS_ENABLE_CUDA)
if(NOT ${FFT} STREQUAL "KISS")
target_compile_definitions(lammps PRIVATE -DFFT_CUFFT)
target_link_libraries(lammps PRIVATE cufft)
endif()
endif()
endif()
set_property(GLOBAL PROPERTY "KOKKOS_PKG_SOURCES" "${KOKKOS_PKG_SOURCES}")
# detects styles which have KOKKOS version
RegisterStylesExt(${KOKKOS_PKG_SOURCES_DIR} kokkos KOKKOS_PKG_SOURCES)
# register kokkos-only styles
RegisterNBinStyle(${KOKKOS_PKG_SOURCES_DIR}/nbin_kokkos.h)
RegisterNPairStyle(${KOKKOS_PKG_SOURCES_DIR}/npair_kokkos.h)
RegisterNPairStyle(${KOKKOS_PKG_SOURCES_DIR}/npair_halffull_kokkos.h)
if(PKG_USER-DPD)
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()
get_property(KOKKOS_PKG_SOURCES GLOBAL PROPERTY KOKKOS_PKG_SOURCES)
target_sources(lammps PRIVATE ${KOKKOS_PKG_SOURCES})
target_include_directories(lammps PRIVATE ${KOKKOS_PKG_SOURCES_DIR})

114
cmake/Modules/Packages/KSPACE.cmake
View File

@ -1,60 +1,56 @@
if(PKG_KSPACE)
option(FFT_SINGLE "Use single precision FFTs instead of double precision FFTs" OFF)
set(FFTW "FFTW3")
if(FFT_SINGLE)
set(FFTW "FFTW3F")
add_definitions(-DFFT_SINGLE)
endif()
find_package(${FFTW} QUIET)
if(${FFTW}_FOUND)
set(FFT "FFTW3" CACHE STRING "FFT library for KSPACE package")
else()
set(FFT "KISS" CACHE STRING "FFT library for KSPACE package")
endif()
set(FFT_VALUES KISS FFTW3 MKL)
set_property(CACHE FFT PROPERTY STRINGS ${FFT_VALUES})
validate_option(FFT FFT_VALUES)
string(TOUPPER ${FFT} FFT)
if(FFT STREQUAL "FFTW3")
find_package(${FFTW} REQUIRED)
add_definitions(-DFFT_FFTW3)
include_directories(${${FFTW}_INCLUDE_DIRS})
list(APPEND LAMMPS_LINK_LIBS ${${FFTW}_LIBRARIES})
if(FFTW3_OMP_LIBRARY OR FFTW3F_OMP_LIBRARY)
option(FFT_FFTW_THREADS "Use threaded FFTW library" ON)
else()
option(FFT_FFTW_THREADS "Use threaded FFT library" OFF)
endif()
if(FFT_FFTW_THREADS)
if(FFTW3_OMP_LIBRARY OR FFTW3F_OMP_LIBRARY)
add_definitions(-DFFT_FFTW_THREADS)
list(APPEND LAMMPS_LINK_LIBS ${${FFTW}_OMP_LIBRARIES})
else()
message(FATAL_ERROR "Need OpenMP enabled FFTW3 library for FFT_THREADS")
endif()
endif()
elseif(FFT STREQUAL "MKL")
find_package(MKL REQUIRED)
add_definitions(-DFFT_MKL)
option(FFT_MKL_THREADS "Use threaded MKL FFT" ON)
if(FFT_MKL_THREADS)
add_definitions(-DFFT_MKL_THREADS)
endif()
include_directories(${MKL_INCLUDE_DIRS})
list(APPEND LAMMPS_LINK_LIBS ${MKL_LIBRARIES})
else()
# last option is KISSFFT
add_definitions(-DFFT_KISS)
endif()
set(FFT_PACK "array" CACHE STRING "Optimization for FFT")
set(FFT_PACK_VALUES array pointer memcpy)
set_property(CACHE FFT_PACK PROPERTY STRINGS ${FFT_PACK_VALUES})
validate_option(FFT_PACK FFT_PACK_VALUES)
if(NOT FFT_PACK STREQUAL "array")
string(TOUPPER ${FFT_PACK} FFT_PACK)
add_definitions(-DFFT_PACK_${FFT_PACK})
endif()
option(FFT_SINGLE "Use single precision FFTs instead of double precision FFTs" OFF)
set(FFTW "FFTW3")
if(FFT_SINGLE)
set(FFTW "FFTW3F")
target_compile_definitions(lammps PUBLIC -DFFT_SINGLE)
endif()
find_package(${FFTW} QUIET)
if(${FFTW}_FOUND)
set(FFT "FFTW3" CACHE STRING "FFT library for KSPACE package")
else()
set(FFT "KISS" CACHE STRING "FFT library for KSPACE package")
endif()
set(FFT_VALUES KISS FFTW3 MKL)
set_property(CACHE FFT PROPERTY STRINGS ${FFT_VALUES})
validate_option(FFT FFT_VALUES)
string(TOUPPER ${FFT} FFT)
if(FFT STREQUAL "FFTW3")
find_package(${FFTW} REQUIRED)
target_compile_definitions(lammps PUBLIC -DFFT_FFTW3)
target_link_libraries(lammps PUBLIC ${FFTW}::${FFTW})
if(FFTW3_OMP_LIBRARY OR FFTW3F_OMP_LIBRARY)
option(FFT_FFTW_THREADS "Use threaded FFTW library" ON)
else()
option(FFT_FFTW_THREADS "Use threaded FFT library" OFF)
endif()
if(FFT_FFTW_THREADS)
if(FFTW3_OMP_LIBRARY OR FFTW3F_OMP_LIBRARY)
target_compile_definitions(lammps PRIVATE -DFFT_FFTW_THREADS)
target_link_libraries(lammps PRIVATE ${FFTW}::${FFTW}_OMP)
else()
message(FATAL_ERROR "Need OpenMP enabled FFTW3 library for FFT_THREADS")
endif()
endif()
elseif(FFT STREQUAL "MKL")
find_package(MKL REQUIRED)
target_compile_definitions(lammps PRIVATE -DFFT_MKL)
option(FFT_MKL_THREADS "Use threaded MKL FFT" ON)
if(FFT_MKL_THREADS)
target_compile_definitions(lammps PRIVATE -DFFT_MKL_THREADS)
endif()
target_link_libraries(lammps PRIVATE MKL::MKL)
else()
# last option is KISSFFT
target_compile_definitions(lammps PRIVATE -DFFT_KISS)
endif()
set(FFT_PACK "array" CACHE STRING "Optimization for FFT")
set(FFT_PACK_VALUES array pointer memcpy)
set_property(CACHE FFT_PACK PROPERTY STRINGS ${FFT_PACK_VALUES})
validate_option(FFT_PACK FFT_PACK_VALUES)
if(NOT FFT_PACK STREQUAL "array")
string(TOUPPER ${FFT_PACK} FFT_PACK)
target_compile_definitions(lammps PRIVATE -DFFT_PACK_${FFT_PACK})
endif()

74
cmake/Modules/Packages/LATTE.cmake
View File

@ -1,40 +1,36 @@
if(PKG_LATTE)
enable_language(Fortran)
find_package(LATTE)
if(LATTE_FOUND)
set(DOWNLOAD_LATTE_DEFAULT OFF)
else()
set(DOWNLOAD_LATTE_DEFAULT ON)
endif()
option(DOWNLOAD_LATTE "Download the LATTE library instead of using an already installed one" ${DOWNLOAD_LATTE_DEFAULT})
if(DOWNLOAD_LATTE)
message(STATUS "LATTE download requested - we will build our own")
# Workaround for cross compilation with MinGW where ${CMAKE_INSTALL_LIBDIR}
# is a full path, so we need to remove the prefix
string(REPLACE ${CMAKE_INSTALL_PREFIX} "" _LATTE_LIBDIR ${CMAKE_INSTALL_LIBDIR})
include(ExternalProject)
ExternalProject_Add(latte_build
URL https://github.com/lanl/LATTE/archive/v1.2.1.tar.gz
URL_MD5 85ac414fdada2d04619c8f936344df14
SOURCE_SUBDIR cmake
CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=<INSTALL_DIR> ${CMAKE_REQUEST_PIC}
-DBLAS_LIBRARIES=${BLAS_LIBRARIES} -DLAPACK_LIBRARIES=${LAPACK_LIBRARIES}
-DCMAKE_Fortran_COMPILER=${CMAKE_Fortran_COMPILER} -DCMAKE_Fortran_FLAGS=${CMAKE_Fortran_FLAGS}
-DCMAKE_Fortran_FLAGS_${BTYPE}=${CMAKE_Fortran_FLAGS_${BTYPE}} -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}
-DCMAKE_MAKE_PROGRAM=${CMAKE_MAKE_PROGRAM} -DCMAKE_TOOLCHAIN_FILE=${CMAKE_TOOLCHAIN_FILE}
BUILD_BYPRODUCTS <INSTALL_DIR>/${_LATTE_LIBDIR}/liblatte.a
)
list(APPEND LAMMPS_DEPS latte_build)
ExternalProject_get_property(latte_build INSTALL_DIR)
set(LATTE_LIBRARIES ${INSTALL_DIR}/${_LATTE_LIBDIR}/liblatte.a)
else()
find_package(LATTE)
if(NOT LATTE_FOUND)
message(FATAL_ERROR "LATTE library not found, help CMake to find it by setting LATTE_LIBRARY, or set DOWNLOAD_LATTE=ON to download it")
endif()
endif()
if(NOT LAPACK_FOUND)
add_dependencies(latte_build linalg)
endif()
list(APPEND LAMMPS_LINK_LIBS ${LATTE_LIBRARIES} ${LAPACK_LIBRARIES})
enable_language(Fortran)
find_package(LATTE)
if(LATTE_FOUND)
set(DOWNLOAD_LATTE_DEFAULT OFF)
else()
set(DOWNLOAD_LATTE_DEFAULT ON)
endif()
option(DOWNLOAD_LATTE "Download the LATTE library instead of using an already installed one" ${DOWNLOAD_LATTE_DEFAULT})
if(DOWNLOAD_LATTE)
message(STATUS "LATTE download requested - we will build our own")
include(ExternalProject)
ExternalProject_Add(latte_build
URL https://github.com/lanl/LATTE/archive/v1.2.1.tar.gz
URL_MD5 85ac414fdada2d04619c8f936344df14
SOURCE_SUBDIR cmake
CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=<INSTALL_DIR> ${CMAKE_REQUEST_PIC} -DCMAKE_INSTALL_LIBDIR=lib
-DBLAS_LIBRARIES=${BLAS_LIBRARIES} -DLAPACK_LIBRARIES=${LAPACK_LIBRARIES}
-DCMAKE_Fortran_COMPILER=${CMAKE_Fortran_COMPILER} -DCMAKE_Fortran_FLAGS=${CMAKE_Fortran_FLAGS}
-DCMAKE_Fortran_FLAGS_${BTYPE}=${CMAKE_Fortran_FLAGS_${BTYPE}} -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}
-DCMAKE_MAKE_PROGRAM=${CMAKE_MAKE_PROGRAM} -DCMAKE_TOOLCHAIN_FILE=${CMAKE_TOOLCHAIN_FILE}
BUILD_BYPRODUCTS <INSTALL_DIR>/lib/liblatte.a
)
ExternalProject_get_property(latte_build INSTALL_DIR)
add_library(LAMMPS::LATTE UNKNOWN IMPORTED)
set_target_properties(LAMMPS::LATTE PROPERTIES
IMPORTED_LOCATION "${INSTALL_DIR}/lib/liblatte.a"
INTERFACE_LINK_LIBRARIES "${LAPACK_LIBRARIES}")
target_link_libraries(lammps PRIVATE LAMMPS::LATTE)
add_dependencies(LAMMPS::LATTE latte_build)
else()
find_package(LATTE)
if(NOT LATTE_FOUND)
message(FATAL_ERROR "LATTE library not found, help CMake to find it by setting LATTE_LIBRARY, or set DOWNLOAD_LATTE=ON to download it")
endif()
target_link_libraries(lammps PRIVATE LATTE::latte)
endif()

65
cmake/Modules/Packages/MESSAGE.cmake
View File

@ -1,32 +1,35 @@
if(PKG_MESSAGE)
if(LAMMPS_SIZES STREQUAL BIGBIG)
message(FATAL_ERROR "The MESSAGE Package is not compatible with -DLAMMPS_BIGBIG")
endif()
option(MESSAGE_ZMQ "Use ZeroMQ in MESSAGE package" OFF)
file(GLOB_RECURSE cslib_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/message/cslib/[^.]*.F
${LAMMPS_LIB_SOURCE_DIR}/message/cslib/[^.]*.c
${LAMMPS_LIB_SOURCE_DIR}/message/cslib/[^.]*.cpp)
add_library(cslib STATIC ${cslib_SOURCES})
if(BUILD_MPI)
target_compile_definitions(cslib PRIVATE -DMPI_YES)
set_target_properties(cslib PROPERTIES OUTPUT_NAME "csmpi")
else()
target_compile_definitions(cslib PRIVATE -DMPI_NO)
target_include_directories(cslib PRIVATE ${LAMMPS_LIB_SOURCE_DIR}/message/cslib/src/STUBS_MPI)
set_target_properties(cslib PROPERTIES OUTPUT_NAME "csnompi")
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)
target_include_directories(cslib PRIVATE ${LAMMPS_LIB_SOURCE_DIR}/message/cslib/src/STUBS_ZMQ)
endif()
list(APPEND LAMMPS_LINK_LIBS cslib)
include_directories(${LAMMPS_LIB_SOURCE_DIR}/message/cslib/src)
if(LAMMPS_SIZES STREQUAL BIGBIG)
message(FATAL_ERROR "The MESSAGE Package is not compatible with -DLAMMPS_BIGBIG")
endif()
option(MESSAGE_ZMQ "Use ZeroMQ in MESSAGE package" OFF)
file(GLOB_RECURSE cslib_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/message/cslib/[^.]*.F
${LAMMPS_LIB_SOURCE_DIR}/message/cslib/[^.]*.c
${LAMMPS_LIB_SOURCE_DIR}/message/cslib/[^.]*.cpp)
add_library(cslib STATIC ${cslib_SOURCES})
if(BUILD_LIB AND NOT BUILD_SHARED_LIBS)
install(TARGETS cslib EXPORT LAMMPS_Targets LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
endif()
target_compile_definitions(cslib PRIVATE -DLAMMPS_${LAMMPS_SIZES})
set_target_properties(cslib PROPERTIES OUTPUT_NAME lammps_cslib${LAMMPS_LIB_SUFFIX})
if(BUILD_MPI)
target_compile_definitions(cslib PRIVATE -DMPI_YES)
set_target_properties(cslib PROPERTIES OUTPUT_NAME "csmpi")
target_link_libraries(cslib PRIVATE MPI::MPI_CXX)
else()
target_compile_definitions(cslib PRIVATE -DMPI_NO)
target_include_directories(cslib PRIVATE ${LAMMPS_LIB_SOURCE_DIR}/message/cslib/src/STUBS_MPI)
set_target_properties(cslib PROPERTIES OUTPUT_NAME "csnompi")
endif()
if(MESSAGE_ZMQ)
target_compile_definitions(cslib PRIVATE -DZMQ_YES)
find_package(ZMQ REQUIRED)
target_link_libraries(cslib PUBLIC ZMQ::ZMQ)
else()
target_compile_definitions(cslib PRIVATE -DZMQ_NO)
target_include_directories(cslib PRIVATE ${LAMMPS_LIB_SOURCE_DIR}/message/cslib/src/STUBS_ZMQ)
endif()
target_link_libraries(lammps PRIVATE cslib)
target_include_directories(lammps PRIVATE ${LAMMPS_LIB_SOURCE_DIR}/message/cslib/src)

91
cmake/Modules/Packages/MSCG.cmake
View File

@ -1,48 +1,45 @@
if(PKG_MSCG)
find_package(GSL REQUIRED)
find_package(MSCG QUIET)
if(MSGC_FOUND)
set(DOWNLOAD_MSCG_DEFAULT OFF)
else()
set(DOWNLOAD_MSCG_DEFAULT ON)
endif()
option(DOWNLOAD_MSCG "Download MSCG library instead of using an already installed one)" ${DOWNLOAD_MSCG_DEFAULT})
if(DOWNLOAD_MSCG)
include(ExternalProject)
if(NOT LAPACK_FOUND)
set(EXTRA_MSCG_OPTS "-DLAPACK_LIBRARIES=${CMAKE_CURRENT_BINARY_DIR}/liblinalg.a")
endif()
ExternalProject_Add(mscg_build
URL https://github.com/uchicago-voth/MSCG-release/archive/1.7.3.1.tar.gz
URL_MD5 8c45e269ee13f60b303edd7823866a91
SOURCE_SUBDIR src/CMake
CMAKE_ARGS ${CMAKE_REQUEST_PIC} ${EXTRA_MSCG_OPTS}
-DCMAKE_C_COMPILER=${CMAKE_C_COMPILER}
-DCMAKE_CXX_COMPILER=${CMAKE_CXX_COMPILER}
-DCMAKE_Fortran_COMPILER=${CMAKE_Fortran_COMPILER}
-DCMAKE_INSTALL_PREFIX=<INSTALL_DIR>
-DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}
-DCMAKE_MAKE_PROGRAM=${CMAKE_MAKE_PROGRAM}
-DCMAKE_TOOLCHAIN_FILE=${CMAKE_TOOLCHAIN_FILE}
BUILD_COMMAND ${CMAKE_COMMAND} --build . --target mscg
INSTALL_COMMAND ""
BUILD_BYPRODUCTS <BINARY_DIR>/libmscg.a
)
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)
list(APPEND LAMMPS_DEPS mscg_build)
if(NOT LAPACK_FOUND)
file(MAKE_DIRECTORY ${MSCG_INCLUDE_DIRS})
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")
endif()
endif()
list(APPEND LAMMPS_LINK_LIBS ${MSCG_LIBRARIES} ${GSL_LIBRARIES} ${LAPACK_LIBRARIES})
include_directories(${MSCG_INCLUDE_DIRS})
find_package(GSL REQUIRED)
find_package(MSCG QUIET)
if(MSGC_FOUND)
set(DOWNLOAD_MSCG_DEFAULT OFF)
else()
set(DOWNLOAD_MSCG_DEFAULT ON)
endif()
option(DOWNLOAD_MSCG "Download MSCG library instead of using an already installed one)" ${DOWNLOAD_MSCG_DEFAULT})
if(DOWNLOAD_MSCG)
include(ExternalProject)
ExternalProject_Add(mscg_build
URL https://github.com/uchicago-voth/MSCG-release/archive/1.7.3.1.tar.gz
URL_MD5 8c45e269ee13f60b303edd7823866a91
SOURCE_SUBDIR src/CMake
CMAKE_ARGS ${CMAKE_REQUEST_PIC} ${EXTRA_MSCG_OPTS}
-DCMAKE_C_COMPILER=${CMAKE_C_COMPILER}
-DCMAKE_CXX_COMPILER=${CMAKE_CXX_COMPILER}
-DCMAKE_Fortran_COMPILER=${CMAKE_Fortran_COMPILER}
-DBLAS_LIBRARIES=${BLAS_LIBRARIES} -DLAPACK_LIBRARIES=${LAPACK_LIBRARIES}
-DCMAKE_INSTALL_PREFIX=<INSTALL_DIR>
-DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}
-DCMAKE_MAKE_PROGRAM=${CMAKE_MAKE_PROGRAM}
-DCMAKE_TOOLCHAIN_FILE=${CMAKE_TOOLCHAIN_FILE}
BUILD_COMMAND ${CMAKE_COMMAND} --build . --target mscg
INSTALL_COMMAND ""
BUILD_BYPRODUCTS <BINARY_DIR>/libmscg.a
)
ExternalProject_get_property(mscg_build BINARY_DIR)
ExternalProject_get_property(mscg_build SOURCE_DIR)
file(MAKE_DIRECTORY ${SOURCE_DIR}/src)
add_library(LAMMPS::MSCG UNKNOWN IMPORTED)
set_target_properties(LAMMPS::MSCG PROPERTIES
IMPORTED_LOCATION "${BINARY_DIR}/libmscg.a"
INTERFACE_INCLUDE_DIRECTORIES "${SOURCE_DIR}/src"
INTERFACE_LINK_LIBRARIES "${LAPACK_LIBRARIES}")
target_link_libraries(lammps PRIVATE LAMMPS::MSCG)
add_dependencies(LAMMPS::MSCG mscg_build)
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")
endif()
target_link_libraries(lammps PRIVATE MSCG::MSCG)
endif()
target_link_libraries(lammps PRIVATE GSL::gsl ${LAPACK_LIBRARIES})

18
cmake/Modules/Packages/OPT.cmake
View File

@ -1,13 +1,11 @@
if(PKG_OPT)
set(OPT_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/OPT)
set(OPT_SOURCES)
set_property(GLOBAL PROPERTY "OPT_SOURCES" "${OPT_SOURCES}")
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(${OPT_SOURCES_DIR} opt OPT_SOURCES)
# detects styles which have OPT version
RegisterStylesExt(${OPT_SOURCES_DIR} opt OPT_SOURCES)
get_property(OPT_SOURCES GLOBAL PROPERTY OPT_SOURCES)
get_property(OPT_SOURCES GLOBAL PROPERTY OPT_SOURCES)
list(APPEND LIB_SOURCES ${OPT_SOURCES})
include_directories(${OPT_SOURCES_DIR})
endif()
target_sources(lammps PRIVATE ${OPT_SOURCES})
target_include_directories(lammps PRIVATE ${OPT_SOURCES_DIR})

13
cmake/Modules/Packages/PYTHON.cmake
View File

@ -1,6 +1,9 @@
if(PKG_PYTHON)
find_package(PythonLibs REQUIRED)
add_definitions(-DLMP_PYTHON)
include_directories(${PYTHON_INCLUDE_DIR})
list(APPEND LAMMPS_LINK_LIBS ${PYTHON_LIBRARY})
if(CMAKE_VERSION VERSION_LESS 3.12)
find_package(PythonLibs REQUIRED) # Deprecated since version 3.12
target_include_directories(lammps PRIVATE ${PYTHON_INCLUDE_DIR})
target_link_libraries(lammps PRIVATE ${PYTHON_LIBRARY})
else()
find_package(Python REQUIRED COMPONENTS Development)
target_link_libraries(lammps PRIVATE Python::Python)
endif()
target_compile_definitions(lammps PRIVATE -DLMP_PYTHON)

32
cmake/Modules/Packages/QEQ.cmake
View File

@ -1,20 +1,18 @@
# 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)
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})
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)
target_sources(lammps PRIVATE ${QEQ_SOURCES})
target_include_directories(lammps PRIVATE ${QEQ_SOURCES_DIR})

49
cmake/Modules/Packages/USER-COLVARS.cmake
View File

@ -1,27 +1,32 @@
if(PKG_USER-COLVARS)
set(COLVARS_SOURCE_DIR ${LAMMPS_LIB_SOURCE_DIR}/colvars)
set(COLVARS_SOURCE_DIR ${LAMMPS_LIB_SOURCE_DIR}/colvars)
file(GLOB COLVARS_SOURCES ${COLVARS_SOURCE_DIR}/[^.]*.cpp)
file(GLOB COLVARS_SOURCES ${COLVARS_SOURCE_DIR}/[^.]*.cpp)
# Build Lepton by default
option(COLVARS_LEPTON "Build and link the Lepton library" ON)
# Build Lepton by default
option(COLVARS_LEPTON "Build and link the Lepton library" ON)
if(COLVARS_LEPTON)
set(LEPTON_DIR ${LAMMPS_LIB_SOURCE_DIR}/colvars/lepton)
file(GLOB LEPTON_SOURCES ${LEPTON_DIR}/src/[^.]*.cpp)
add_library(lepton STATIC ${LEPTON_SOURCES})
target_include_directories(lepton PRIVATE ${LEPTON_DIR}/include)
if(COLVARS_LEPTON)
set(LEPTON_DIR ${LAMMPS_LIB_SOURCE_DIR}/colvars/lepton)
file(GLOB LEPTON_SOURCES ${LEPTON_DIR}/src/[^.]*.cpp)
add_library(lepton STATIC ${LEPTON_SOURCES})
if(BUILD_LIB AND NOT BUILD_SHARED_LIBS)
install(TARGETS lepton EXPORT LAMMPS_Targets LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
endif()
add_library(colvars STATIC ${COLVARS_SOURCES})
target_include_directories(colvars PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/colvars)
list(APPEND LAMMPS_LINK_LIBS colvars)
if(COLVARS_LEPTON)
list(APPEND LAMMPS_LINK_LIBS lepton)
target_compile_options(colvars PRIVATE -DLEPTON)
target_include_directories(colvars PUBLIC ${LEPTON_DIR}/include)
endif()
set_target_properties(lepton PROPERTIES OUTPUT_NAME lammps_lepton${LAMMPS_LIB_SUFFIX})
target_include_directories(lepton PRIVATE ${LEPTON_DIR}/include)
endif()
add_library(colvars STATIC ${COLVARS_SOURCES})
if(BUILD_LIB AND NOT BUILD_SHARED_LIBS)
install(TARGETS colvars EXPORT LAMMPS_Targets LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
endif()
target_compile_definitions(colvars PRIVATE -DLAMMPS_${LAMMPS_SIZES})
set_target_properties(colvars PROPERTIES OUTPUT_NAME lammps_colvars${LAMMPS_LIB_SUFFIX})
target_include_directories(colvars PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/colvars)
target_link_libraries(lammps PRIVATE colvars)
if(COLVARS_LEPTON)
target_link_libraries(lammps PRIVATE lepton)
target_compile_options(colvars PRIVATE -DLEPTON)
target_include_directories(colvars PUBLIC ${LEPTON_DIR}/include)
endif()

11
cmake/Modules/Packages/USER-H5MD.cmake
View File

@ -1,8 +1,5 @@
if(PKG_USER-H5MD)
enable_language(C)
enable_language(C)
find_package(HDF5 REQUIRED)
target_link_libraries(h5md ${HDF5_LIBRARIES})
target_include_directories(h5md PRIVATE ${HDF5_INCLUDE_DIRS})
include_directories(${HDF5_INCLUDE_DIRS})
endif()
find_package(HDF5 REQUIRED)
target_link_libraries(h5md PRIVATE ${HDF5_LIBRARIES})
target_include_directories(h5md PUBLIC ${HDF5_INCLUDE_DIRS})

220
cmake/Modules/Packages/USER-INTEL.cmake
View File

@ -1,113 +1,109 @@
if(PKG_USER-INTEL)
check_include_file_cxx(immintrin.h FOUND_IMMINTRIN)
if(NOT FOUND_IMMINTRIN)
message(FATAL_ERROR "immintrin.h header not found, Intel package won't work without it")
endif()
add_definitions(-DLMP_USER_INTEL)
set(INTEL_ARCH "cpu" CACHE STRING "Architectures used by USER-INTEL (cpu or knl)")
set(INTEL_ARCH_VALUES cpu knl)
set_property(CACHE INTEL_ARCH PROPERTY STRINGS ${INTEL_ARCH_VALUES})
validate_option(INTEL_ARCH INTEL_ARCH_VALUES)
string(TOUPPER ${INTEL_ARCH} INTEL_ARCH)
find_package(Threads QUIET)
if(Threads_FOUND)
set(INTEL_LRT_MODE "threads" CACHE STRING "Long-range threads mode (none, threads, or c++11)")
else()
set(INTEL_LRT_MODE "none" CACHE STRING "Long-range threads mode (none, threads, or c++11)")
endif()
set(INTEL_LRT_VALUES none threads c++11)
set_property(CACHE INTEL_LRT_MODE PROPERTY STRINGS ${INTEL_LRT_VALUES})
validate_option(INTEL_LRT_MODE INTEL_LRT_VALUES)
string(TOUPPER ${INTEL_LRT_MODE} INTEL_LRT_MODE)
if(INTEL_LRT_MODE STREQUAL "THREADS")
if(Threads_FOUND)
add_definitions(-DLMP_INTEL_USELRT)
list(APPEND LAMMPS_LINK_LIBS ${CMAKE_THREAD_LIBS_INIT})
else()
message(FATAL_ERROR "Must have working threads library for Long-range thread support")
endif()
endif()
if(INTEL_LRT_MODE STREQUAL "C++11")
add_definitions(-DLMP_INTEL_USELRT -DLMP_INTEL_LRT11)
endif()
if(CMAKE_CXX_COMPILER_ID STREQUAL "Intel")
if(CMAKE_CXX_COMPILER_VERSION VERSION_LESS 16)
message(FATAL_ERROR "USER-INTEL needs at least a 2016 Intel compiler, found ${CMAKE_CXX_COMPILER_VERSION}")
endif()
else()
message(WARNING "USER-INTEL gives best performance with Intel compilers")
endif()
find_package(TBB QUIET)
if(TBB_FOUND)
list(APPEND LAMMPS_LINK_LIBS ${TBB_MALLOC_LIBRARIES})
else()
add_definitions(-DLMP_INTEL_NO_TBB)
if(CMAKE_CXX_COMPILER_ID STREQUAL "Intel")
message(WARNING "USER-INTEL with Intel compilers should use TBB malloc libraries")
endif()
endif()
find_package(MKL QUIET)
if(MKL_FOUND)
add_definitions(-DLMP_USE_MKL_RNG)
list(APPEND LAMMPS_LINK_LIBS ${MKL_LIBRARIES})
else()
message(STATUS "Pair style dpd/intel will be faster with MKL libraries")
endif()
if((NOT ${CMAKE_SYSTEM_NAME} STREQUAL "Windows") AND (NOT ${LAMMPS_MEMALIGN} STREQUAL "64") AND (NOT ${LAMMPS_MEMALIGN} STREQUAL "128") AND (NOT ${LAMMPS_MEMALIGN} STREQUAL "256"))
message(FATAL_ERROR "USER-INTEL only supports memory alignment of 64, 128 or 256 on this platform")
endif()
if(INTEL_ARCH STREQUAL "KNL")
if(NOT CMAKE_CXX_COMPILER_ID STREQUAL "Intel")
message(FATAL_ERROR "Must use Intel compiler with USER-INTEL for KNL architecture")
endif()
set(CMAKE_EXE_LINKER_FLAGS "${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 ${MIC_OPTIONS})
add_definitions(-DLMP_INTEL_OFFLOAD)
else()
if(CMAKE_CXX_COMPILER_ID STREQUAL "Intel")
include(CheckCXXCompilerFlag)
foreach(_FLAG -O2 -fp-model fast=2 -no-prec-div -qoverride-limits -qopt-zmm-usage=high -qno-offload -fno-alias -ansi-alias -restrict)
check_cxx_compiler_flag("${__FLAG}" COMPILER_SUPPORTS${_FLAG})
if(COMPILER_SUPPORTS${_FLAG})
add_compile_options(${_FLAG})
endif()
endforeach()
else()
add_compile_options(-O3 -ffast-math)
endif()
endif()
# collect sources
set(USER-INTEL_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/USER-INTEL)
set(USER-INTEL_SOURCES ${USER-INTEL_SOURCES_DIR}/fix_intel.cpp
${USER-INTEL_SOURCES_DIR}/fix_nh_intel.cpp
${USER-INTEL_SOURCES_DIR}/intel_buffers.cpp
${USER-INTEL_SOURCES_DIR}/nbin_intel.cpp
${USER-INTEL_SOURCES_DIR}/npair_intel.cpp)
set_property(GLOBAL PROPERTY "USER-INTEL_SOURCES" "${USER-INTEL_SOURCES}")
# detect styles which have a USER-INTEL version
RegisterStylesExt(${USER-INTEL_SOURCES_DIR} intel USER-INTEL_SOURCES)
RegisterNBinStyle(${USER-INTEL_SOURCES_DIR}/nbin_intel.h)
RegisterNPairStyle(${USER-INTEL_SOURCES_DIR}/npair_intel.h)
RegisterFixStyle(${USER-INTEL_SOURCES_DIR}/fix_intel.h)
get_property(USER-INTEL_SOURCES GLOBAL PROPERTY USER-INTEL_SOURCES)
if(PKG_KSPACE)
list(APPEND USER-INTEL_SOURCES ${USER-INTEL_SOURCES_DIR}/verlet_lrt_intel.cpp)
RegisterIntegrateStyle(${USER-INTEL_SOURCES_DIR}/verlet_lrt_intel.h)
endif()
list(APPEND LIB_SOURCES ${USER-INTEL_SOURCES})
include_directories(${USER-INTEL_SOURCES_DIR})
check_include_file_cxx(immintrin.h FOUND_IMMINTRIN)
if(NOT FOUND_IMMINTRIN)
message(FATAL_ERROR "immintrin.h header not found, Intel package won't work without it")
endif()
target_compile_definitions(lammps PRIVATE -DLMP_USER_INTEL)
set(INTEL_ARCH "cpu" CACHE STRING "Architectures used by USER-INTEL (cpu or knl)")
set(INTEL_ARCH_VALUES cpu knl)
set_property(CACHE INTEL_ARCH PROPERTY STRINGS ${INTEL_ARCH_VALUES})
validate_option(INTEL_ARCH INTEL_ARCH_VALUES)
string(TOUPPER ${INTEL_ARCH} INTEL_ARCH)
find_package(Threads QUIET)
if(Threads_FOUND)
set(INTEL_LRT_MODE "threads" CACHE STRING "Long-range threads mode (none, threads, or c++11)")
else()
set(INTEL_LRT_MODE "none" CACHE STRING "Long-range threads mode (none, threads, or c++11)")
endif()
set(INTEL_LRT_VALUES none threads c++11)
set_property(CACHE INTEL_LRT_MODE PROPERTY STRINGS ${INTEL_LRT_VALUES})
validate_option(INTEL_LRT_MODE INTEL_LRT_VALUES)
string(TOUPPER ${INTEL_LRT_MODE} INTEL_LRT_MODE)
if(INTEL_LRT_MODE STREQUAL "THREADS")
if(Threads_FOUND)
target_compile_definitions(lammps PRIVATE -DLMP_INTEL_USELRT)
target_link_libraries(lammps PRIVATE Threads::Threads)
else()
message(FATAL_ERROR "Must have working threads library for Long-range thread support")
endif()
endif()
if(INTEL_LRT_MODE STREQUAL "C++11")
target_compile_definitions(lammps PRIVATE -DLMP_INTEL_USELRT -DLMP_INTEL_LRT11)
endif()
if(CMAKE_CXX_COMPILER_ID STREQUAL "Intel")
if(CMAKE_CXX_COMPILER_VERSION VERSION_LESS 16)
message(FATAL_ERROR "USER-INTEL needs at least a 2016 Intel compiler, found ${CMAKE_CXX_COMPILER_VERSION}")
endif()
else()
message(WARNING "USER-INTEL gives best performance with Intel compilers")
endif()
find_package(TBB_MALLOC QUIET)
if(TBB_MALLOC_FOUND)
target_link_libraries(lammps PRIVATE TBB::TBB_MALLOC)
else()
target_compile_definitions(lammps PRIVATE -DLMP_INTEL_NO_TBB)
if(CMAKE_CXX_COMPILER_ID STREQUAL "Intel")
message(WARNING "USER-INTEL with Intel compilers should use TBB malloc libraries")
endif()
endif()
find_package(MKL QUIET)
if(MKL_FOUND)
target_compile_definitions(lammps PRIVATE -DLMP_USE_MKL_RNG)
target_link_libraries(lammps PRIVATE MKL::MKL)
else()
message(STATUS "Pair style dpd/intel will be faster with MKL libraries")
endif()
if((NOT ${CMAKE_SYSTEM_NAME} STREQUAL "Windows") AND (NOT ${LAMMPS_MEMALIGN} STREQUAL "64") AND (NOT ${LAMMPS_MEMALIGN} STREQUAL "128") AND (NOT ${LAMMPS_MEMALIGN} STREQUAL "256"))
message(FATAL_ERROR "USER-INTEL only supports memory alignment of 64, 128 or 256 on this platform")
endif()
if(INTEL_ARCH STREQUAL "KNL")
if(NOT CMAKE_CXX_COMPILER_ID STREQUAL "Intel")
message(FATAL_ERROR "Must use Intel compiler with USER-INTEL for KNL architecture")
endif()
set(CMAKE_EXE_LINKER_FLAGS "${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\\\"\"")
target_compile_options(lammps PRIVATE -xMIC-AVX512 -qoffload -fno-alias -ansi-alias -restrict -qoverride-limits ${MIC_OPTIONS})
target_compile_definitions(lammps PRIVATE -DLMP_INTEL_OFFLOAD)
else()
if(CMAKE_CXX_COMPILER_ID STREQUAL "Intel")
include(CheckCXXCompilerFlag)
foreach(_FLAG -O2 -fp-model fast=2 -no-prec-div -qoverride-limits -qopt-zmm-usage=high -qno-offload -fno-alias -ansi-alias -restrict)
check_cxx_compiler_flag("${_FLAG}" COMPILER_SUPPORTS${_FLAG})
if(COMPILER_SUPPORTS${_FLAG})
target_compile_options(lammps PRIVATE ${_FLAG})
endif()
endforeach()
endif()
endif()
# collect sources
set(USER-INTEL_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/USER-INTEL)
set(USER-INTEL_SOURCES ${USER-INTEL_SOURCES_DIR}/fix_intel.cpp
${USER-INTEL_SOURCES_DIR}/fix_nh_intel.cpp
${USER-INTEL_SOURCES_DIR}/intel_buffers.cpp
${USER-INTEL_SOURCES_DIR}/nbin_intel.cpp
${USER-INTEL_SOURCES_DIR}/npair_intel.cpp)
set_property(GLOBAL PROPERTY "USER-INTEL_SOURCES" "${USER-INTEL_SOURCES}")
# detect styles which have a USER-INTEL version
RegisterStylesExt(${USER-INTEL_SOURCES_DIR} intel USER-INTEL_SOURCES)
RegisterNBinStyle(${USER-INTEL_SOURCES_DIR}/nbin_intel.h)
RegisterNPairStyle(${USER-INTEL_SOURCES_DIR}/npair_intel.h)
RegisterFixStyle(${USER-INTEL_SOURCES_DIR}/fix_intel.h)
get_property(USER-INTEL_SOURCES GLOBAL PROPERTY USER-INTEL_SOURCES)
if(PKG_KSPACE)
list(APPEND USER-INTEL_SOURCES ${USER-INTEL_SOURCES_DIR}/verlet_lrt_intel.cpp)
RegisterIntegrateStyle(${USER-INTEL_SOURCES_DIR}/verlet_lrt_intel.h)
endif()
target_sources(lammps PRIVATE ${USER-INTEL_SOURCES})
target_include_directories(lammps PRIVATE ${USER-INTEL_SOURCES_DIR})

19
cmake/Modules/Packages/USER-MOLFILE.cmake
View File

@ -1,10 +1,11 @@
if(PKG_USER-MOLFILE)
set(MOLFILE_INCLUDE_DIRS "${LAMMPS_LIB_SOURCE_DIR}/molfile" CACHE STRING "Path to VMD molfile plugin headers")
add_library(molfile INTERFACE)
target_include_directories(molfile INTERFACE ${MOLFILE_INCLUDE_DIRS})
# no need to link with -ldl on windows
if(NOT ${CMAKE_SYSTEM_NAME} STREQUAL "Windows")
target_link_libraries(molfile INTERFACE ${CMAKE_DL_LIBS})
endif()
list(APPEND LAMMPS_LINK_LIBS molfile)
set(MOLFILE_INCLUDE_DIRS "${LAMMPS_LIB_SOURCE_DIR}/molfile" CACHE STRING "Path to VMD molfile plugin headers")
add_library(molfile INTERFACE)
if(BUILD_LIB AND NOT BUILD_SHARED_LIBS)
install(TARGETS molfile EXPORT LAMMPS_Targets LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
endif()
target_include_directories(molfile INTERFACE ${MOLFILE_INCLUDE_DIRS})
# no need to link with -ldl on windows
if(NOT ${CMAKE_SYSTEM_NAME} STREQUAL "Windows")
target_link_libraries(molfile INTERFACE ${CMAKE_DL_LIBS})
endif()
target_link_libraries(lammps PRIVATE molfile)

38
cmake/Modules/Packages/USER-NETCDF.cmake
View File

@ -1,24 +1,20 @@
if(PKG_USER-NETCDF)
# USER-NETCDF can use NetCDF, Parallel NetCDF (PNetCDF), or both. At least one necessary.
# NetCDF library enables dump style "netcdf", while PNetCDF enables dump style "netcdf/mpiio"
find_package(NetCDF)
if(NETCDF_FOUND)
find_package(PNetCDF)
else(NETCDF_FOUND)
find_package(PNetCDF REQUIRED)
endif(NETCDF_FOUND)
# USER-NETCDF can use NetCDF, Parallel NetCDF (PNetCDF), or both. At least one necessary.
# NetCDF library enables dump style "netcdf", while PNetCDF enables dump style "netcdf/mpiio"
find_package(NetCDF)
if(NETCDF_FOUND)
find_package(PNetCDF)
else(NETCDF_FOUND)
find_package(PNetCDF REQUIRED)
endif(NETCDF_FOUND)
if(NETCDF_FOUND)
include_directories(${NETCDF_INCLUDE_DIRS})
list(APPEND LAMMPS_LINK_LIBS ${NETCDF_LIBRARIES})
add_definitions(-DLMP_HAS_NETCDF)
endif(NETCDF_FOUND)
if(NETCDF_FOUND)
target_link_libraries(lammps PRIVATE NetCDF::NetCDF)
target_compile_definitions(lammps PRIVATE -DLMP_HAS_NETCDF)
endif(NETCDF_FOUND)
if(PNETCDF_FOUND)
include_directories(${PNETCDF_INCLUDES})
list(APPEND LAMMPS_LINK_LIBS ${PNETCDF_LIBRARIES})
add_definitions(-DLMP_HAS_PNETCDF)
endif(PNETCDF_FOUND)
if(PNETCDF_FOUND)
target_link_libraries(lammps PRIVATE PNetCDF::PNetCDF)
target_compile_definitions(lammps PRIVATE -DLMP_HAS_PNETCDF)
endif(PNETCDF_FOUND)
add_definitions(-DNC_64BIT_DATA=0x0020)
endif()
target_compile_definitions(lammps PRIVATE -DNC_64BIT_DATA=0x0020)

68
cmake/Modules/Packages/USER-OMP.cmake
View File

@ -1,42 +1,40 @@
if(PKG_USER-OMP)
set(USER-OMP_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/USER-OMP)
set(USER-OMP_SOURCES ${USER-OMP_SOURCES_DIR}/thr_data.cpp
${USER-OMP_SOURCES_DIR}/thr_omp.cpp
${USER-OMP_SOURCES_DIR}/fix_omp.cpp
${USER-OMP_SOURCES_DIR}/fix_nh_omp.cpp
${USER-OMP_SOURCES_DIR}/fix_nh_sphere_omp.cpp
${USER-OMP_SOURCES_DIR}/domain_omp.cpp)
add_definitions(-DLMP_USER_OMP)
set_property(GLOBAL PROPERTY "OMP_SOURCES" "${USER-OMP_SOURCES}")
set(USER-OMP_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/USER-OMP)
set(USER-OMP_SOURCES ${USER-OMP_SOURCES_DIR}/thr_data.cpp
${USER-OMP_SOURCES_DIR}/thr_omp.cpp
${USER-OMP_SOURCES_DIR}/fix_omp.cpp
${USER-OMP_SOURCES_DIR}/fix_nh_omp.cpp
${USER-OMP_SOURCES_DIR}/fix_nh_sphere_omp.cpp
${USER-OMP_SOURCES_DIR}/domain_omp.cpp)
target_compile_definitions(lammps PRIVATE -DLMP_USER_OMP)
set_property(GLOBAL PROPERTY "OMP_SOURCES" "${USER-OMP_SOURCES}")
# detects styles which have USER-OMP version
RegisterStylesExt(${USER-OMP_SOURCES_DIR} omp OMP_SOURCES)
RegisterFixStyle(${USER-OMP_SOURCES_DIR}/fix_omp.h)
# detects styles which have USER-OMP version
RegisterStylesExt(${USER-OMP_SOURCES_DIR} omp OMP_SOURCES)
RegisterFixStyle(${USER-OMP_SOURCES_DIR}/fix_omp.h)
get_property(USER-OMP_SOURCES GLOBAL PROPERTY OMP_SOURCES)
get_property(USER-OMP_SOURCES GLOBAL PROPERTY OMP_SOURCES)
# manually add package dependent source files from USER-OMP that do not provide styles
# manually add package dependent source files from USER-OMP that do not provide styles
if(PKG_ASPHERE)
list(APPEND USER-OMP_SOURCES ${USER-OMP_SOURCES_DIR}/fix_nh_asphere_omp.cpp)
endif()
if(PKG_ASPHERE)
list(APPEND USER-OMP_SOURCES ${USER-OMP_SOURCES_DIR}/fix_nh_asphere_omp.cpp)
endif()
if(PKG_RIGID)
list(APPEND USER-OMP_SOURCES ${USER-OMP_SOURCES_DIR}/fix_rigid_nh_omp.cpp)
endif()
if(PKG_RIGID)
list(APPEND USER-OMP_SOURCES ${USER-OMP_SOURCES_DIR}/fix_rigid_nh_omp.cpp)
endif()
if(PKG_USER-REAXC)
list(APPEND USER-OMP_SOURCES ${USER-OMP_SOURCES_DIR}/reaxc_bond_orders_omp.cpp
${USER-OMP_SOURCES_DIR}/reaxc_hydrogen_bonds_omp.cpp
${USER-OMP_SOURCES_DIR}/reaxc_nonbonded_omp.cpp
${USER-OMP_SOURCES_DIR}/reaxc_bonds_omp.cpp
${USER-OMP_SOURCES_DIR}/reaxc_init_md_omp.cpp
${USER-OMP_SOURCES_DIR}/reaxc_torsion_angles_omp.cpp
${USER-OMP_SOURCES_DIR}/reaxc_forces_omp.cpp
${USER-OMP_SOURCES_DIR}/reaxc_multi_body_omp.cpp
${USER-OMP_SOURCES_DIR}/reaxc_valence_angles_omp.cpp)
endif()
if(PKG_USER-REAXC)
list(APPEND USER-OMP_SOURCES ${USER-OMP_SOURCES_DIR}/reaxc_bond_orders_omp.cpp
${USER-OMP_SOURCES_DIR}/reaxc_hydrogen_bonds_omp.cpp
${USER-OMP_SOURCES_DIR}/reaxc_nonbonded_omp.cpp
${USER-OMP_SOURCES_DIR}/reaxc_bonds_omp.cpp
${USER-OMP_SOURCES_DIR}/reaxc_init_md_omp.cpp
${USER-OMP_SOURCES_DIR}/reaxc_torsion_angles_omp.cpp
${USER-OMP_SOURCES_DIR}/reaxc_forces_omp.cpp
${USER-OMP_SOURCES_DIR}/reaxc_multi_body_omp.cpp
${USER-OMP_SOURCES_DIR}/reaxc_valence_angles_omp.cpp)
endif()
list(APPEND LIB_SOURCES ${USER-OMP_SOURCES})
include_directories(${USER-OMP_SOURCES_DIR})
endif()
target_sources(lammps PRIVATE ${USER-OMP_SOURCES})
target_include_directories(lammps PRIVATE ${USER-OMP_SOURCES_DIR})

188
cmake/Modules/Packages/USER-PLUMED.cmake
View File

@ -1,96 +1,100 @@
if(PKG_USER-PLUMED)
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)
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)
set(PLUMED_LINK_LIBS "")
if(PLUMED_MODE STREQUAL "STATIC")
find_package(LAPACK REQUIRED)
find_package(BLAS REQUIRED)
find_package(GSL REQUIRED)
list(APPEND LAPACK_LIBRARIES ${BLAS_LIBRARIES})
list(APPEND PLUMED_LINK_LIBS ${LAPACK_LIBRARIES} ${GSL_LIBRARIES})
find_package(ZLIB QUIET)
if(ZLIB_FOUND)
list(APPEND PLUMED_LINK_LIBS ${ZLIB_LIBRARIES})
endif()
set(PLUMED_LINK_LIBS)
if(PLUMED_MODE STREQUAL "STATIC")
find_package(LAPACK REQUIRED)
find_package(BLAS REQUIRED)
find_package(GSL REQUIRED)
list(APPEND PLUMED_LINK_LIBS ${LAPACK_LIBRARIES} ${BLAS_LIBRARIES} GSL::gsl)
find_package(ZLIB QUIET)
if(ZLIB_FOUND)
list(APPEND PLUMED_LINK_LIBS ZLIB::ZLIB)
endif()
find_package(PkgConfig QUIET)
set(DOWNLOAD_PLUMED_DEFAULT ON)
if(PKG_CONFIG_FOUND)
pkg_check_modules(PLUMED QUIET plumed)
if(PLUMED_FOUND)
set(DOWNLOAD_PLUMED_DEFAULT OFF)
endif()
find_package(FFTW3 QUIET)
if(FFTW3_FOUND)
list(APPEND PLUMED_LINK_LIBS FFTW3::FFTW3)
endif()
option(DOWNLOAD_PLUMED "Download Plumed package instead of using an already installed one" ${DOWNLOAD_PLUMED_DEFAULT})
if(DOWNLOAD_PLUMED)
if(BUILD_MPI)
set(PLUMED_CONFIG_MPI "--enable-mpi")
set(PLUMED_CONFIG_CC ${CMAKE_MPI_C_COMPILER})
set(PLUMED_CONFIG_CXX ${CMAKE_MPI_CXX_COMPILER})
else()
set(PLUMED_CONFIG_MPI "--disable-mpi")
set(PLUMED_CONFIG_CC ${CMAKE_C_COMPILER})
set(PLUMED_CONFIG_CXX ${CMAKE_CXX_COMPILER})
endif()
if(BUILD_OMP)
set(PLUMED_CONFIG_OMP "--enable-openmp")
else()
set(PLUMED_CONFIG_OMP "--disable-openmp")
endif()
message(STATUS "PLUMED download requested - we will build our own")
if(PLUMED_MODE STREQUAL "STATIC")
set(PLUMED_BUILD_BYPRODUCTS "<INSTALL_DIR>/lib/libplumed.a")
elseif(PLUMED_MODE STREQUAL "SHARED")
set(PLUMED_BUILD_BYPRODUCTS "<INSTALL_DIR>/lib/libplumed${CMAKE_SHARED_LIBRARY_SUFFIX};<INSTALL_DIR>/lib/libplumedKernel${CMAKE_SHARED_LIBRARY_SUFFIX}")
elseif(PLUMED_MODE STREQUAL "RUNTIME")
set(PLUMED_BUILD_BYPRODUCTS "<INSTALL_DIR>/lib/libplumedWrapper.a")
endif()
include(ExternalProject)
ExternalProject_Add(plumed_build
URL https://github.com/plumed/plumed2/releases/download/v2.6.0/plumed-src-2.6.0.tgz
URL_MD5 204d2edae58d9b10ba3ad460cad64191
BUILD_IN_SOURCE 1
CONFIGURE_COMMAND <SOURCE_DIR>/configure --prefix=<INSTALL_DIR>
${CONFIGURE_REQUEST_PIC}
--enable-modules=all
${PLUMED_CONFIG_MPI}
${PLUMED_CONFIG_OMP}
CXX=${PLUMED_CONFIG_CXX}
CC=${PLUMED_CONFIG_CC}
BUILD_BYPRODUCTS ${PLUMED_BUILD_BYPRODUCTS}
)
ExternalProject_get_property(plumed_build INSTALL_DIR)
set(PLUMED_INSTALL_DIR ${INSTALL_DIR})
list(APPEND LAMMPS_DEPS plumed_build)
if(PLUMED_MODE STREQUAL "STATIC")
add_definitions(-D__PLUMED_WRAPPER_CXX=1)
list(APPEND LAMMPS_LINK_LIBS ${PLUMED_INSTALL_DIR}/lib/libplumed.a ${PLUMED_LINK_LIBS} ${CMAKE_DL_LIBS})
elseif(PLUMED_MODE STREQUAL "SHARED")
list(APPEND LAMMPS_LINK_LIBS ${PLUMED_INSTALL_DIR}/lib/libplumed${CMAKE_SHARED_LIBRARY_SUFFIX} ${PLUMED_INSTALL_DIR}/lib/libplumedKernel${CMAKE_SHARED_LIBRARY_SUFFIX} ${CMAKE_DL_LIBS})
elseif(PLUMED_MODE STREQUAL "RUNTIME")
add_definitions(-D__PLUMED_HAS_DLOPEN=1 -D__PLUMED_DEFAULT_KERNEL=${PLUMED_INSTALL_DIR}/lib/libplumedKernel${CMAKE_SHARED_LIBRARY_SUFFIX})
list(APPEND LAMMPS_LINK_LIBS ${PLUMED_INSTALL_DIR}/lib/libplumedWrapper.a -rdynamic ${CMAKE_DL_LIBS})
endif()
set(PLUMED_INCLUDE_DIRS "${PLUMED_INSTALL_DIR}/include")
else()
find_package(PkgConfig REQUIRED)
pkg_check_modules(PLUMED REQUIRED plumed)
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=${PLUMED_LIBDIR}/libplumedKernel${CMAKE_SHARED_LIBRARY_SUFFIX})
include(${PLUMED_LIBDIR}/plumed/src/lib/Plumed.cmake.runtime)
endif()
list(APPEND LAMMPS_LINK_LIBS ${PLUMED_LOAD})
endif()
include_directories(${PLUMED_INCLUDE_DIRS})
endif()
find_package(PkgConfig QUIET)
set(DOWNLOAD_PLUMED_DEFAULT ON)
if(PKG_CONFIG_FOUND)
pkg_check_modules(PLUMED QUIET plumed)
if(PLUMED_FOUND)
set(DOWNLOAD_PLUMED_DEFAULT OFF)
endif()
endif()
option(DOWNLOAD_PLUMED "Download Plumed package instead of using an already installed one" ${DOWNLOAD_PLUMED_DEFAULT})
if(DOWNLOAD_PLUMED)
if(BUILD_MPI)
set(PLUMED_CONFIG_MPI "--enable-mpi")
set(PLUMED_CONFIG_CC ${CMAKE_MPI_C_COMPILER})
set(PLUMED_CONFIG_CXX ${CMAKE_MPI_CXX_COMPILER})
else()
set(PLUMED_CONFIG_MPI "--disable-mpi")
set(PLUMED_CONFIG_CC ${CMAKE_C_COMPILER})
set(PLUMED_CONFIG_CXX ${CMAKE_CXX_COMPILER})
endif()
if(BUILD_OMP)
set(PLUMED_CONFIG_OMP "--enable-openmp")
else()
set(PLUMED_CONFIG_OMP "--disable-openmp")
endif()
message(STATUS "PLUMED download requested - we will build our own")
if(PLUMED_MODE STREQUAL "STATIC")
set(PLUMED_BUILD_BYPRODUCTS "<INSTALL_DIR>/lib/libplumed.a")
elseif(PLUMED_MODE STREQUAL "SHARED")
set(PLUMED_BUILD_BYPRODUCTS "<INSTALL_DIR>/lib/libplumed${CMAKE_SHARED_LIBRARY_SUFFIX};<INSTALL_DIR>/lib/libplumedKernel${CMAKE_SHARED_LIBRARY_SUFFIX}")
elseif(PLUMED_MODE STREQUAL "RUNTIME")
set(PLUMED_BUILD_BYPRODUCTS "<INSTALL_DIR>/lib/libplumedWrapper.a")
endif()
include(ExternalProject)
ExternalProject_Add(plumed_build
URL https://github.com/plumed/plumed2/releases/download/v2.6.0/plumed-src-2.6.0.tgz
URL_MD5 204d2edae58d9b10ba3ad460cad64191
BUILD_IN_SOURCE 1
CONFIGURE_COMMAND <SOURCE_DIR>/configure --prefix=<INSTALL_DIR>
${CONFIGURE_REQUEST_PIC}
--enable-modules=all
${PLUMED_CONFIG_MPI}
${PLUMED_CONFIG_OMP}
CXX=${PLUMED_CONFIG_CXX}
CC=${PLUMED_CONFIG_CC}
BUILD_BYPRODUCTS ${PLUMED_BUILD_BYPRODUCTS}
)
ExternalProject_get_property(plumed_build INSTALL_DIR)
add_library(LAMMPS::PLUMED UNKNOWN IMPORTED)
add_dependencies(LAMMPS::PLUMED plumed_build)
if(PLUMED_MODE STREQUAL "STATIC")
set_target_properties(LAMMPS::PLUMED PROPERTIES INTERFACE_COMPILE_DEFINITIONS "__PLUMED_WRAPPER_CXX=1")
set_target_properties(LAMMPS::PLUMED PROPERTIES IMPORTED_LOCATION ${INSTALL_DIR}/lib/libplumed.a INTERFACE_LINK_LIBRARIES "${PLUMED_LINK_LIBS};${CMAKE_DL_LIBS}")
elseif(PLUMED_MODE STREQUAL "SHARED")
set_target_properties(LAMMPS::PLUMED PROPERTIES IMPORTED_LOCATION ${INSTALL_DIR}/lib/libplumed${CMAKE_SHARED_LIBRARY_SUFFIX} INTERFACE_LINK_LIBRARIES "${INSTALL_DIR}/lib/libplumedKernel${CMAKE_SHARED_LIBRARY_SUFFIX};${CMAKE_DL_LIBS}")
elseif(PLUMED_MODE STREQUAL "RUNTIME")
set_target_properties(LAMMPS::PLUMED PROPERTIES INTERFACE_COMPILE_DEFINITIONS "__PLUMED_HAS_DLOPEN=1;__PLUMED_DEFAULT_KERNEL=${INSTALL_DIR}/lib/libplumedKernel${CMAKE_SHARED_LIBRARY_SUFFIX}")
set_target_properties(LAMMPS::PLUMED PROPERTIES IMPORTED_LOCATION ${INSTALL_DIR}/lib/libplumedWrapper.a INTERFACE_LINK_LIBRARIES "${CMAKE_DL_LIBS}")
endif()
set_target_properties(LAMMPS::PLUMED PROPERTIES INTERFACE_INCLUDE_DIRECTORIES ${INSTALL_DIR}/include)
file(MAKE_DIRECTORY ${INSTALL_DIR}/include)
else()
find_package(PkgConfig REQUIRED)
pkg_check_modules(PLUMED REQUIRED plumed)
add_library(LAMMPS::PLUMED INTERFACE IMPORTED)
if(PLUMED_MODE STREQUAL "STATIC")
set_target_properties(LAMMPS::PLUMED PROPERTIES INTERFACE_COMPILE_DEFINITIONS "__PLUMED_WRAPPER_CXX=1")
include(${PLUMED_LIBDIR}/plumed/src/lib/Plumed.cmake.static)
elseif(PLUMED_MODE STREQUAL "SHARED")
include(${PLUMED_LIBDIR}/plumed/src/lib/Plumed.cmake.shared)
elseif(PLUMED_MODE STREQUAL "RUNTIME")
set_target_properties(LAMMPS::PLUMED PROPERTIES INTERFACE_COMPILE_DEFINITIONS "__PLUMED_HAS_DLOPEN=1;__PLUMED_DEFAULT_KERNEL=${PLUMED_LIBDIR}/libplumedKernel${CMAKE_SHARED_LIBRARY_SUFFIX}")
include(${PLUMED_LIBDIR}/plumed/src/lib/Plumed.cmake.runtime)
endif()
set_target_properties(LAMMPS::PLUMED PROPERTIES INTERFACE_LINK_LIBRARIES "${PLUMED_LOAD}")
set_target_properties(LAMMPS::PLUMED PROPERTIES INTERFACE_INCLUDE_DIRECTORIES "${PLUMED_INCLUDE_DIRS}")
endif()
target_link_libraries(lammps PRIVATE LAMMPS::PLUMED)

24
cmake/Modules/Packages/USER-QMMM.cmake
View File

@ -1,13 +1,15 @@
if(PKG_USER-QMMM)
enable_language(C)
enable_language(C)
if(NOT BUILD_LIB)
message(FATAL_ERROR "Building a QM/MM executable with USER-QMMM requires BUILD_LIB=yes")
endif()
if(NOT BUILD_SHARED_LIBS)
message(WARNING "It is recommended to use BUILD_SHARED_LIBS=yes with USER-QMMM")
endif()
add_library(qmmm STATIC ${LAMMPS_LIB_SOURCE_DIR}/qmmm/libqmmm.c)
list(APPEND LAMMPS_LINK_LIBS qmmm)
target_include_directories(qmmm PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/qmmm)
if(NOT BUILD_LIB)
message(FATAL_ERROR "Building a QM/MM executable with USER-QMMM requires BUILD_LIB=yes")
endif()
if(NOT BUILD_SHARED_LIBS)
message(WARNING "It is recommended to use BUILD_SHARED_LIBS=yes with USER-QMMM")
endif()
add_library(qmmm STATIC ${LAMMPS_LIB_SOURCE_DIR}/qmmm/libqmmm.c)
if(BUILD_LIB AND NOT BUILD_SHARED_LIBS)
install(TARGETS qmmm EXPORT LAMMPS_Targets LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
endif()
set_target_properties(qmmm PROPERTIES OUTPUT_NAME lammps_qmmm${LAMMPS_LIB_SUFFIX})
target_link_libraries(lammps PRIVATE qmmm)
target_include_directories(qmmm PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/qmmm)

8
cmake/Modules/Packages/USER-QUIP.cmake
View File

@ -1,5 +1,3 @@
if(PKG_USER-QUIP)
enable_language(Fortran)
find_package(QUIP REQUIRED)
list(APPEND LAMMPS_LINK_LIBS ${QUIP_LIBRARIES} ${LAPACK_LIBRARIES})
endif()
enable_language(Fortran)
find_package(QUIP REQUIRED)
target_link_libraries(lammps PRIVATE QUIP::QUIP ${LAPACK_LIBRARIES})

129
cmake/Modules/Packages/USER-SCAFACOS.cmake
View File

@ -1,76 +1,59 @@
if(PKG_USER-SCAFACOS)
enable_language(Fortran)
enable_language(C)
enable_language(Fortran)
enable_language(C)
find_package(GSL REQUIRED)
find_package(PkgConfig QUIET)
find_package(MPI REQUIRED)
set(DOWNLOAD_SCAFACOS_DEFAULT ON)
if(PKG_CONFIG_FOUND)
pkg_check_modules(SCAFACOS QUIET scafacos)
if(SCAFACOS_FOUND)
set(DOWNLOAD_SCAFACOS_DEFAULT OFF)
endif()
find_package(GSL REQUIRED)
find_package(PkgConfig QUIET)
find_package(MPI REQUIRED)
set(DOWNLOAD_SCAFACOS_DEFAULT ON)
if(PKG_CONFIG_FOUND)
pkg_check_modules(SCAFACOS QUIET scafacos)
if(SCAFACOS_FOUND)
set(DOWNLOAD_SCAFACOS_DEFAULT OFF)
endif()
option(DOWNLOAD_SCAFACOS "Download ScaFaCoS library instead of using an already installed one" ${DOWNLOAD_SCAFACOS_DEFAULT})
if(DOWNLOAD_SCAFACOS)
message(STATUS "ScaFaCoS download requested - we will build our own")
include(ExternalProject)
ExternalProject_Add(scafacos_build
URL https://github.com/scafacos/scafacos/releases/download/v1.0.1/scafacos-1.0.1.tar.gz
URL_MD5 bd46d74e3296bd8a444d731bb10c1738
CONFIGURE_COMMAND <SOURCE_DIR>/configure --prefix=<INSTALL_DIR> --disable-doc
--enable-fcs-solvers=fmm,p2nfft,direct,ewald,p3m
--with-internal-fftw --with-internal-pfft
--with-internal-pnfft ${CONFIGURE_REQUEST_PIC}
FC=${CMAKE_MPI_Fortran_COMPILER}
CXX=${CMAKE_MPI_CXX_COMPILER}
CC=${CMAKE_MPI_C_COMPILER}
F77=
BUILD_BYPRODUCTS
<INSTALL_DIR>/lib/libfcs.a
<INSTALL_DIR>/lib/libfcs_direct.a
<INSTALL_DIR>/lib/libfcs_ewald.a
<INSTALL_DIR>/lib/libfcs_fmm.a
<INSTALL_DIR>/lib/libfcs_p2nfft.a
<INSTALL_DIR>/lib/libfcs_p3m.a
<INSTALL_DIR>/lib/libfcs_near.a
<INSTALL_DIR>/lib/libfcs_gridsort.a
<INSTALL_DIR>/lib/libfcs_resort.a
<INSTALL_DIR>/lib/libfcs_redist.a
<INSTALL_DIR>/lib/libfcs_common.a
<INSTALL_DIR>/lib/libfcs_pnfft.a
<INSTALL_DIR>/lib/libfcs_pfft.a
<INSTALL_DIR>/lib/libfcs_fftw3_mpi.a
<INSTALL_DIR>/lib/libfcs_fftw3.a
)
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)
list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_p3m.a)
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)
list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_redist.a)
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()
find_package(PkgConfig REQUIRED)
pkg_check_modules(SCAFACOS REQUIRED scafacos)
list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_LDFLAGS})
endif()
include_directories(${SCAFACOS_INCLUDE_DIRS})
endif()
option(DOWNLOAD_SCAFACOS "Download ScaFaCoS library instead of using an already installed one" ${DOWNLOAD_SCAFACOS_DEFAULT})
if(DOWNLOAD_SCAFACOS)
message(STATUS "ScaFaCoS download requested - we will build our own")
include(ExternalProject)
ExternalProject_Add(scafacos_build
URL https://github.com/scafacos/scafacos/releases/download/v1.0.1/scafacos-1.0.1.tar.gz
URL_MD5 bd46d74e3296bd8a444d731bb10c1738
CONFIGURE_COMMAND <SOURCE_DIR>/configure --prefix=<INSTALL_DIR> --disable-doc
--enable-fcs-solvers=fmm,p2nfft,direct,ewald,p3m
--with-internal-fftw --with-internal-pfft
--with-internal-pnfft ${CONFIGURE_REQUEST_PIC}
FC=${CMAKE_MPI_Fortran_COMPILER}
CXX=${CMAKE_MPI_CXX_COMPILER}
CC=${CMAKE_MPI_C_COMPILER}
F77=
BUILD_BYPRODUCTS
<INSTALL_DIR>/lib/libfcs.a
<INSTALL_DIR>/lib/libfcs_direct.a
<INSTALL_DIR>/lib/libfcs_ewald.a
<INSTALL_DIR>/lib/libfcs_fmm.a
<INSTALL_DIR>/lib/libfcs_p2nfft.a
<INSTALL_DIR>/lib/libfcs_p3m.a
<INSTALL_DIR>/lib/libfcs_near.a
<INSTALL_DIR>/lib/libfcs_gridsort.a
<INSTALL_DIR>/lib/libfcs_resort.a
<INSTALL_DIR>/lib/libfcs_redist.a
<INSTALL_DIR>/lib/libfcs_common.a
<INSTALL_DIR>/lib/libfcs_pnfft.a
<INSTALL_DIR>/lib/libfcs_pfft.a
<INSTALL_DIR>/lib/libfcs_fftw3_mpi.a
<INSTALL_DIR>/lib/libfcs_fftw3.a
)
ExternalProject_get_property(scafacos_build INSTALL_DIR)
file(MAKE_DIRECTORY ${INSTALL_DIR}/include)
add_library(LAMMPS::SCAFACOS UNKNOWN IMPORTED)
set_target_properties(LAMMPS::SCAFACOS PROPERTIES
IMPORTED_LOCATION "${INSTALL_DIR}/lib/libfcs.a"
INTERFACE_INCLUDE_DIRECTORIES "${INSTALL_DIR}/include"
INTERFACE_LINK_LIBRARIES "${INSTALL_DIR}/lib/libfcs.a;${INSTALL_DIR}/lib/libfcs_direct.a;${INSTALL_DIR}/lib/libfcs_ewald.a;${INSTALL_DIR}/lib/libfcs_fmm.a;${INSTALL_DIR}/lib/libfcs_p2nfft.a;${INSTALL_DIR}/lib/libfcs_p3m.a;GSL::gsl;${INSTALL_DIR}/lib/libfcs_near.a;${INSTALL_DIR}/lib/libfcs_gridsort.a;${INSTALL_DIR}/lib/libfcs_resort.a;${INSTALL_DIR}/lib/libfcs_redist.a;${INSTALL_DIR}/lib/libfcs_common.a;${INSTALL_DIR}/lib/libfcs_pnfft.a;${INSTALL_DIR}/lib/libfcs_pfft.a;${INSTALL_DIR}/lib/libfcs_fftw3_mpi.a;${INSTALL_DIR}/lib/libfcs_fftw3.a;MPI::MPI_Fortran;MPI::MPI_C")
target_link_libraries(lammps PRIVATE LAMMPS::SCAFACOS)
add_dependencies(LAMMPS::SCAFACOS scafacos_build)
else()
find_package(PkgConfig REQUIRED)
pkg_check_modules(SCAFACOS REQUIRED IMPORTED_TARGET scafacos)
target_link_libraries(lammps PRIVATE PkgConfig::SCAFACOS)
endif()

20
cmake/Modules/Packages/USER-SDPD.cmake
View File

@ -1,13 +1,13 @@
# Fix rigid/meso requires RIGID to be installed
if(PKG_USER-SDPD)
set(USER-SDPD_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/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})
get_property(hlist GLOBAL PROPERTY FIX)
if(NOT PKG_RIGID)
list(REMOVE_ITEM hlist ${USER-SDPD_SOURCES_DIR}/fix_rigid_meso.h)
get_target_property(LAMMPS_SOURCES lammps SOURCES)
list(REMOVE_ITEM LAMMPS_SOURCES ${USER-SDPD_SOURCES_DIR}/fix_rigid_meso.cpp)
set_property(TARGET lammps PROPERTY SOURCES ${LAMMPS_SOURCES})
endif()
set_property(GLOBAL PROPERTY FIX "${hlist}")
target_include_directories(lammps PRIVATE ${USER-SDPD_SOURCES_DIR})

54
cmake/Modules/Packages/USER-SMD.cmake
View File

@ -1,28 +1,28 @@
if(PKG_USER-SMD)
find_package(Eigen3 NO_MODULE)
if(EIGEN3_FOUND)
set(DOWNLOAD_EIGEN3_DEFAULT OFF)
else()
set(DOWNLOAD_EIGEN3_DEFAULT ON)
endif()
option(DOWNLOAD_EIGEN3 "Download Eigen3 instead of using an already installed one)" ${DOWNLOAD_EIGEN3_DEFAULT})
if(DOWNLOAD_EIGEN3)
message(STATUS "Eigen3 download requested - we will build our own")
include(ExternalProject)
ExternalProject_Add(Eigen3_build
URL http://bitbucket.org/eigen/eigen/get/3.3.7.tar.gz
URL_MD5 f2a417d083fe8ca4b8ed2bc613d20f07
CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND ""
)
ExternalProject_get_property(Eigen3_build SOURCE_DIR)
set(EIGEN3_INCLUDE_DIR ${SOURCE_DIR})
list(APPEND LAMMPS_DEPS Eigen3_build)
else()
find_package(Eigen3 NO_MODULE)
mark_as_advanced(Eigen3_DIR)
if(NOT EIGEN3_FOUND)
message(FATAL_ERROR "Eigen3 not found, help CMake to find it by setting EIGEN3_INCLUDE_DIR, or set DOWNLOAD_EIGEN3=ON to download it")
endif()
endif()
include_directories(${EIGEN3_INCLUDE_DIR})
find_package(Eigen3 NO_MODULE)
if(EIGEN3_FOUND)
set(DOWNLOAD_EIGEN3_DEFAULT OFF)
else()
set(DOWNLOAD_EIGEN3_DEFAULT ON)
endif()
option(DOWNLOAD_EIGEN3 "Download Eigen3 instead of using an already installed one)" ${DOWNLOAD_EIGEN3_DEFAULT})
if(DOWNLOAD_EIGEN3)
message(STATUS "Eigen3 download requested - we will build our own")
include(ExternalProject)
ExternalProject_Add(Eigen3_build
URL http://bitbucket.org/eigen/eigen/get/3.3.7.tar.gz
URL_MD5 f2a417d083fe8ca4b8ed2bc613d20f07
CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND ""
)
ExternalProject_get_property(Eigen3_build SOURCE_DIR)
add_library(LAMMPS::EIGEN3 INTERFACE IMPORTED)
set_target_properties(LAMMPS::EIGEN3 PROPERTIES INTERFACE_INCLUDE_DIRECTORIES "${SOURCE_DIR}")
target_link_libraries(lammps PRIVATE LAMMPS::EIGEN3)
add_dependencies(LAMMPS::EIGEN3 Eigen3_build)
else()
find_package(Eigen3 NO_MODULE)
mark_as_advanced(Eigen3_DIR)
if(NOT EIGEN3_FOUND)
message(FATAL_ERROR "Eigen3 not found, help CMake to find it by setting EIGEN3_INCLUDE_DIR, or set DOWNLOAD_EIGEN3=ON to download it")
endif()
target_link_libraries(lammps PRIVATE Eigen3::Eigen)
endif()

10
cmake/Modules/Packages/USER-VTK.cmake
View File

@ -1,6 +1,4 @@
if(PKG_USER-VTK)
find_package(VTK REQUIRED NO_MODULE)
include(${VTK_USE_FILE})
add_definitions(-DLAMMPS_VTK)
list(APPEND LAMMPS_LINK_LIBS ${VTK_LIBRARIES})
endif()
find_package(VTK REQUIRED NO_MODULE)
include(${VTK_USE_FILE})
target_compile_definitions(lammps PRIVATE -DLAMMPS_VTK)
target_link_libraries(lammps PRIVATE ${VTK_LIBRARIES})

85
cmake/Modules/Packages/VORONOI.cmake
View File

@ -1,43 +1,44 @@
if(PKG_VORONOI)
find_package(VORO)
if(VORO_FOUND)
set(DOWNLOAD_VORO_DEFAULT OFF)
else()
set(DOWNLOAD_VORO_DEFAULT ON)
endif()
option(DOWNLOAD_VORO "Download and compile the Voro++ library instead of using an already installed one" ${DOWNLOAD_VORO_DEFAULT})
if(DOWNLOAD_VORO)
message(STATUS "Voro++ download requested - we will build our own")
include(ExternalProject)
if(BUILD_SHARED_LIBS)
set(VORO_BUILD_CFLAGS "${CMAKE_SHARED_LIBRARY_CXX_FLAGS} ${CMAKE_CXX_FLAGS} ${CMAKE_CXX_FLAGS_${BTYPE}}")
else()
set(VORO_BUILD_CFLAGS "${CMAKE_CXX_FLAGS} ${CMAKE_CXX_FLAGS_${BTYPE}}")
endif()
if(APPLE)
get_filename_component(VORO_CXX ${CMAKE_CXX_COMPILER} NAME_WE)
set(VORO_BUILD_OPTIONS CXX=${VORO_CXX} CFLAGS=${VORO_BUILD_CFLAGS})
else()
set(VORO_BUILD_OPTIONS CXX=${CMAKE_CXX_COMPILER} CFLAGS=${VORO_BUILD_CFLAGS})
endif()
ExternalProject_Add(voro_build
URL https://download.lammps.org/thirdparty/voro++-0.4.6.tar.gz
URL_MD5 2338b824c3b7b25590e18e8df5d68af9
CONFIGURE_COMMAND "" BUILD_COMMAND make ${VORO_BUILD_OPTIONS} BUILD_IN_SOURCE 1 INSTALL_COMMAND ""
BUILD_BYPRODUCTS <SOURCE_DIR>/src/libvoro++.a
)
ExternalProject_get_property(voro_build SOURCE_DIR)
set(VORO_LIBRARIES ${SOURCE_DIR}/src/libvoro++.a)
set(VORO_INCLUDE_DIRS ${SOURCE_DIR}/src)
list(APPEND LAMMPS_DEPS voro_build)
else()
find_package(VORO)
if(NOT VORO_FOUND)
message(FATAL_ERROR "Voro++ library not found. Help CMake to find it by setting VORO_LIBRARY and VORO_INCLUDE_DIR, or set DOWNLOAD_VORO=ON to download it")
endif()
endif()
include_directories(${VORO_INCLUDE_DIRS})
list(APPEND LAMMPS_LINK_LIBS ${VORO_LIBRARIES})
find_package(VORO)
if(VORO_FOUND)
set(DOWNLOAD_VORO_DEFAULT OFF)
else()
set(DOWNLOAD_VORO_DEFAULT ON)
endif()
option(DOWNLOAD_VORO "Download and compile the Voro++ library instead of using an already installed one" ${DOWNLOAD_VORO_DEFAULT})
if(DOWNLOAD_VORO)
message(STATUS "Voro++ download requested - we will build our own")
include(ExternalProject)
if(BUILD_SHARED_LIBS)
set(VORO_BUILD_CFLAGS "${CMAKE_SHARED_LIBRARY_CXX_FLAGS} ${CMAKE_CXX_FLAGS} ${CMAKE_CXX_FLAGS_${BTYPE}}")
else()
set(VORO_BUILD_CFLAGS "${CMAKE_CXX_FLAGS} ${CMAKE_CXX_FLAGS_${BTYPE}}")
endif()
if(APPLE)
get_filename_component(VORO_CXX ${CMAKE_CXX_COMPILER} NAME_WE)
set(VORO_BUILD_OPTIONS CXX=${VORO_CXX} CFLAGS=${VORO_BUILD_CFLAGS})
else()
set(VORO_BUILD_OPTIONS CXX=${CMAKE_CXX_COMPILER} CFLAGS=${VORO_BUILD_CFLAGS})
endif()
ExternalProject_Add(voro_build
URL https://download.lammps.org/thirdparty/voro++-0.4.6.tar.gz
URL_MD5 2338b824c3b7b25590e18e8df5d68af9
CONFIGURE_COMMAND "" BUILD_COMMAND make ${VORO_BUILD_OPTIONS} BUILD_IN_SOURCE 1 INSTALL_COMMAND ""
BUILD_BYPRODUCTS <SOURCE_DIR>/src/libvoro++.a
)
ExternalProject_get_property(voro_build SOURCE_DIR)
file(MAKE_DIRECTORY ${SOURCE_DIR}/src)
add_library(LAMMPS::VORO UNKNOWN IMPORTED)
set_target_properties(LAMMPS::VORO PROPERTIES
IMPORTED_LOCATION "${SOURCE_DIR}/src/libvoro++.a"
INTERFACE_INCLUDE_DIRECTORIES "${SOURCE_DIR}/src")
target_link_libraries(lammps PRIVATE LAMMPS::VORO)
add_dependencies(LAMMPS::VORO voro_build)
else()
find_package(VORO)
if(NOT VORO_FOUND)
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")
endif()
target_link_libraries(lammps PRIVATE VORO::VORO)
endif()

8
cmake/pkgconfig/liblammps.pc.in
View File

@ -18,12 +18,6 @@
# myapp_CFLAGS = $(LAMMPS_CFLAGS)
# myapp_LDADD = $(LAMMPS_LIBS)
# Use this in CMake:
# CMakeLists.txt:
# find_package(PkgConfig)
# pkg_check_modules(LAMMPS IMPORTED_TARGET lammps)
# target_link_libraries(<lib> PkgConfig::LAMMPS)
prefix=@CMAKE_INSTALL_PREFIX@
libdir=@CMAKE_INSTALL_FULL_LIBDIR@
includedir=@CMAKE_INSTALL_FULL_INCLUDEDIR@
@ -31,7 +25,7 @@ includedir=@CMAKE_INSTALL_FULL_INCLUDEDIR@
Name: liblammps@LAMMPS_MACHINE@
Description: Large-scale Atomic/Molecular Massively Parallel Simulator Library
URL: http://lammps.sandia.gov
Version: @LAMMPS_VERSION@
Version: @PROJECT_VERSION@
Requires:
Libs: -L${libdir} -llammps@LAMMPS_LIB_SUFFIX@
Libs.private: -lm

1
cmake/presets/intel.cmake
View File

@ -2,7 +2,6 @@
set(CMAKE_CXX_COMPILER "icpc" CACHE STRING "" FORCE)
set(CMAKE_C_COMPILER "icc" CACHE STRING "" FORCE)
set(CMAKE_CXX_FLAGS "-O3 -DNDEBG" CACHE STRING "" FORCE)
set(MPI_CXX "icpc" CACHE STRING "" FORCE)
set(MPI_CXX_COMPILER "mpicxx" CACHE STRING "" FORCE)
unset(HAVE_OMP_H_INCLUDE CACHE)

3
cmake/presets/mingw-cross.cmake
View File

@ -23,6 +23,7 @@ set(DOWNLOAD_VORO ON CACHE BOOL "" FORCE)
set(DOWNLOAD_EIGEN3 ON CACHE BOOL "" FORCE)
set(LAMMPS_MEMALIGN "0" CACHE STRING "" FORCE)
set(CMAKE_TUNE_FLAGS "-Wno-missing-include-dirs" CACHE STRING "" FORCE)
set(CMAKE_EXE_LINKER_FLAGS "--enable-stdcall-fixup" CACHE STRING "" FORCE)
set(CMAKE_EXE_LINKER_FLAGS "-Wl,--enable-stdcall-fixup" CACHE STRING "" FORCE)
set(CMAKE_SHARED_LINKER_FLAGS "-Wl,--enable-stdcall-fixup" CACHE STRING "" FORCE)
set(BUILD_TOOLS ON CACHE BOOL "" FORCE)
set(CMAKE_INSTALL_PREFIX "${CMAKE_CURRENT_BINARY_DIR}/lammps-installer")

15
doc/Makefile
View File

@ -12,6 +12,7 @@ PYTHON = $(shell which python3)
VIRTUALENV = virtualenv
HAS_PYTHON3 = NO
HAS_VIRTUALENV = NO
HAS_PDFLATEX = NO
ifeq ($(shell which python3 >/dev/null 2>&1; echo $$?), 0)
HAS_PYTHON3 = YES
@ -27,6 +28,11 @@ VIRTUALENV = virtualenv
HAS_VIRTUALENV = YES
endif
ifeq ($(shell which pdflatex >/dev/null 2>&1; echo $$?), 0)
HAS_PDFLATEX = YES
endif
SPHINXEXTRA = -j $(shell $(PYTHON) -c 'import multiprocessing;print(multiprocessing.cpu_count())')
.PHONY: help clean-all clean clean-spelling epub mobi rst html pdf spelling anchor_check style_check
@ -86,8 +92,7 @@ html: $(ANCHORCHECK) $(MATHJAX)
spelling: $(VENV) utils/sphinx-config/false_positives.txt
@(\
. $(VENV)/bin/activate ;\
pip install sphinxcontrib-spelling ;\
cp utils/sphinx-config/false_positives.txt $(RSTDIR)/ ;\
cp utils/sphinx-config/false_positives.txt $(RSTDIR)/ ; env PYTHONWARNINGS= \
sphinx-build -b spelling -c utils/sphinx-config -d $(BUILDDIR)/doctrees $(RSTDIR) spelling ;\
deactivate ;\
)
@ -113,6 +118,7 @@ mobi: epub
@echo "Conversion finished. The MOBI manual file is created."
pdf: $(ANCHORCHECK)
@if [ "$(HAS_PDFLATEX)" == "NO" ] ; then echo "PDFLaTeX was not found! Please check README.md for further instructions" 1>&2; exit 1; fi
@(\
cd src/Developer; \
pdflatex developer; \
@ -187,7 +193,10 @@ $(VENV):
@( \
$(VIRTUALENV) -p $(PYTHON) $(VENV); \
. $(VENV)/bin/activate; \
pip install Sphinx; \
pip install --upgrade pip; \
pip install Sphinx==2.4.4; \
pip install sphinxcontrib-spelling ;\
pip install breathe; \
deactivate;\
)

6
doc/README
View File

@ -93,12 +93,18 @@ support for PDFLaTeX. Also the following LaTeX packages need
to be installed (e.g. from texlive):
- amsmath
- babel
- capt-of
- cmap
- fncychap
- framed
- geometry
- hyperref
- hypcap
- needspace
- times
- tabulary
- upquote
- wrapfig
----------------
Installing prerequisites for epub build

18
doc/src/fix_adapt.rst
View File

@ -288,11 +288,19 @@ Currently *bond* does not support bond_style hybrid nor bond_style
hybrid/overlay as bond styles. The only bonds that currently are
working with fix_adapt are
+---------------------------------+-------+------------+
| :doc:`gromos <bond_gromos>` | k, r0 | type bonds |
+---------------------------------+-------+------------+
| :doc:`harmonic <bond_harmonic>` | k,r0 | type bonds |
+---------------------------------+-------+------------+
+------------------------------------+-------+------------+
| :doc:`class2 <bond_class2>` | r0 | type bonds |
+------------------------------------+-------+------------+
| :doc:`fene <bond_fene>` | k, r0 | type bonds |
+------------------------------------+-------+------------+
| :doc:`gromos <bond_gromos>` | k, r0 | type bonds |
+------------------------------------+-------+------------+
| :doc:`harmonic <bond_harmonic>` | k,r0 | type bonds |
+------------------------------------+-------+------------+
| :doc:`morse <bond_morse>` | r0 | type bonds |
+------------------------------------+-------+------------+
| :doc:`nonlinear <bond_nonlinear>` | r0 | type bonds |
+------------------------------------+-------+------------+
----------

2
doc/src/minimize.rst
View File

@ -64,7 +64,7 @@ performed using a line search algorithm. The line search typically
evaluates forces and energies several times to set new coordinates.
Currently, a backtracking algorithm is used which may not be optimal
in terms of the number of force evaluations performed, but appears to
be more robust than previous line searches we've tried. The
be more robust than previous line searches we have tried. The
backtracking method is described in Nocedal and Wright's Numerical
Optimization (Procedure 3.1 on p 41).

2
doc/utils/check-packages.py
View File

@ -45,7 +45,7 @@ usrpkg = []
# folder, and is not called 'MAKE' is a package
for d in pkgdirs:
pkg = dirs.match(d)[1]
pkg = dirs.match(d).group(1)
if not os.path.isdir(os.path.join(src,pkg)): continue
if pkg in ['DEPEND','MAKE','STUBS']: continue
if user.match(pkg):

14
doc/utils/sphinx-config/false_positives.txt
View File

@ -262,6 +262,7 @@ Boltzman
BondAngle
BondBond
bondchk
BondingIDs
bondmax
bondtype
Bonet
@ -367,6 +368,8 @@ Chemnitz
Cheng
Chenoweth
chiral
ChiralIDs
chiralIDs
chirality
Cho
chris
@ -433,6 +436,7 @@ cond
conda
Conda
Condens
Connor
conf
config
configfile
@ -564,6 +568,7 @@ defn
deformable
del
delaystep
DeleteIDs
deleteIDs
Dellago
delocalization
@ -713,6 +718,7 @@ Ec
ecoul
ecp
Ecut
EdgeIDs
edgeIDs
edihed
edim
@ -1050,6 +1056,7 @@ gpu
gpuID
gpus
gradV
GradVidottan
graining
Graining
Grama
@ -1157,6 +1164,7 @@ Houlle
howto
Howto
Hoyt
Hs
hstyle
html
hTST
@ -1388,6 +1396,7 @@ KDevelop
ke
KE
Keblinski
Keefe
keflag
Keir
Kelchner
@ -1410,6 +1419,7 @@ Klapp
Kloss
kmax
Kmax
KMP
Knizhnik
knl
Kofke
@ -1578,6 +1588,7 @@ lmpqst
lmpsdata
Lmpsdata
lmptype
LMT
ln
localTemp
localvectors
@ -1593,6 +1604,7 @@ Lookups
LoopVar
Lorant
lorenz
Los
lossless
lossy
Lozovik
@ -2657,6 +2669,8 @@ Shi
Shiga
Shinoda
shlib
SHM
shm
shockvel
si
SiC

17
examples/COUPLE/simple/CMakeLists.txt Normal file
View File

@ -0,0 +1,17 @@
cmake_minimum_required(VERSION 3.10)
project(simple CXX)
set(LAMMPS_SRC_DIRECTORY "" CACHE PATH "Path for lammps source")
if(NOT LAMMPS_SRC_DIRECTORY STREQUAL "" AND EXISTS ${LAMMPS_SRC_DIRECTORY}/cmake/CMakeLists.txt)
option(BUILD_LIB "Build LAMMPS library" ON)
add_subdirectory(${LAMMPS_SRC_DIRECTORY}/cmake lammps)
else()
find_package(LAMMPS REQUIRED)
endif()
add_executable(simpleCC simple.cpp)
target_link_libraries(simpleCC LAMMPS::lammps)
enable_language(C)
add_executable(simpleC simple.c)
target_link_libraries(simpleC LAMMPS::lammps)

2
examples/COUPLE/simple/simple.c
View File

@ -23,7 +23,7 @@
#include "stdlib.h"
#include "string.h"
#include "mpi.h"
#include "library.h" /* this is a LAMMPS include file */
#include "lammps/library.h" /* this is a LAMMPS include file */
int main(int narg, char **arg)
{

2
lib/kokkos/Makefile.kokkos
View File

@ -128,7 +128,7 @@ KOKKOS_INTERNAL_COMPILER_INTEL := $(call kokkos_has_string,$(KOKKOS_CXX_VE
KOKKOS_INTERNAL_COMPILER_PGI := $(call kokkos_has_string,$(KOKKOS_CXX_VERSION),PGI)
KOKKOS_INTERNAL_COMPILER_XL := $(strip $(shell $(CXX) -qversion 2>&1 | grep XL | wc -l))
KOKKOS_INTERNAL_COMPILER_CRAY := $(strip $(shell $(CXX) -craype-verbose 2>&1 | grep "CC-" | wc -l))
KOKKOS_INTERNAL_COMPILER_NVCC := $(strip $(shell export OMPI_CXX=$(OMPI_CXX); export MPICH_CXX=$(MPICH_CXX); echo "$(shell $(CXX) --version 2>&1 | grep nvcc | wc -l)>0" | bc))
KOKKOS_INTERNAL_COMPILER_NVCC := $(strip $(shell echo "$(shell export OMPI_CXX=$(OMPI_CXX); export MPICH_CXX=$(MPICH_CXX); $(CXX) --version 2>&1 | grep nvcc | wc -l)>0" | bc))
KOKKOS_INTERNAL_COMPILER_CLANG := $(call kokkos_has_string,$(KOKKOS_CXX_VERSION),clang)
KOKKOS_INTERNAL_COMPILER_APPLE_CLANG := $(call kokkos_has_string,$(KOKKOS_CXX_VERSION),Apple LLVM)
KOKKOS_INTERNAL_COMPILER_HCC := $(call kokkos_has_string,$(KOKKOS_CXX_VERSION),HCC)

10
src/CLASS2/bond_class2.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Eric Simon (Cray)
------------------------------------------------------------------------- */
#include <cstring>
#include "bond_class2.h"
#include <mpi.h>
#include <cmath>
@ -220,3 +221,12 @@ double BondClass2::single(int type, double rsq, int /*i*/, int /*j*/, double &ff
else fforce = 0.0;
return (k2[type]*dr2 + k3[type]*dr3 + k4[type]*dr4);
}
/* ---------------------------------------------------------------------- */
void *BondClass2::extract( char *str, int &dim )
{
dim = 1;
if (strcmp(str,"r0")==0) return (void*) r0;
return NULL;
}

1
src/CLASS2/bond_class2.h
View File

@ -35,6 +35,7 @@ class BondClass2 : public Bond {
virtual void read_restart(FILE *);
void write_data(FILE *);
double single(int, double, int, int, double &);
virtual void *extract(char *, int &);
protected:
double *r0,*k2,*k3,*k4;

45
src/KOKKOS/npair_kokkos.cpp
View File

@ -214,7 +214,6 @@ void NPairKokkos<DeviceType,HALF_NEIGH,GHOST,TRI,SIZE>::build(NeighList *list_)
#ifdef KOKKOS_ENABLE_CUDA
#define BINS_PER_BLOCK 2
const int factor = atoms_per_bin<64?2:1;
Kokkos::TeamPolicy<DeviceType> config((mbins+factor-1)/factor,atoms_per_bin*factor);
#else
const int factor = 1;
#endif
@ -227,9 +226,14 @@ void NPairKokkos<DeviceType,HALF_NEIGH,GHOST,TRI,SIZE>::build(NeighList *list_)
if (SIZE) {
NPairKokkosBuildFunctorSize<DeviceType,TRI?0:HALF_NEIGH,1,TRI> f(data,atoms_per_bin * 5 * sizeof(X_FLOAT) * factor);
#ifdef KOKKOS_ENABLE_CUDA
if (ExecutionSpaceFromDevice<DeviceType>::space == Device)
Kokkos::parallel_for(config, f);
else
if (ExecutionSpaceFromDevice<DeviceType>::space == Device) {
int team_size = atoms_per_bin*factor;
int team_size_max = Kokkos::TeamPolicy<DeviceType>(team_size,Kokkos::AUTO).team_size_max(f,Kokkos::ParallelForTag());
if (team_size <= team_size_max) {
Kokkos::TeamPolicy<DeviceType> config((mbins+factor-1)/factor,team_size);
Kokkos::parallel_for(config, f);
} else Kokkos::parallel_for(nall, f); // fall back to flat method
} else
Kokkos::parallel_for(nall, f);
#else
Kokkos::parallel_for(nall, f);
@ -237,9 +241,14 @@ void NPairKokkos<DeviceType,HALF_NEIGH,GHOST,TRI,SIZE>::build(NeighList *list_)
} else {
NPairKokkosBuildFunctor<DeviceType,TRI?0:HALF_NEIGH,1,TRI> f(data,atoms_per_bin * 5 * sizeof(X_FLOAT) * factor);
#ifdef KOKKOS_ENABLE_CUDA
if (ExecutionSpaceFromDevice<DeviceType>::space == Device)
Kokkos::parallel_for(config, f);
else
if (ExecutionSpaceFromDevice<DeviceType>::space == Device) {
int team_size = atoms_per_bin*factor;
int team_size_max = Kokkos::TeamPolicy<DeviceType>(team_size,Kokkos::AUTO).team_size_max(f,Kokkos::ParallelForTag());
if (team_size <= team_size_max) {
Kokkos::TeamPolicy<DeviceType> config((mbins+factor-1)/factor,team_size);
Kokkos::parallel_for(config, f);
} else Kokkos::parallel_for(nall, f); // fall back to flat method
} else
Kokkos::parallel_for(nall, f);
#else
Kokkos::parallel_for(nall, f);
@ -249,9 +258,14 @@ void NPairKokkos<DeviceType,HALF_NEIGH,GHOST,TRI,SIZE>::build(NeighList *list_)
if (SIZE) {
NPairKokkosBuildFunctorSize<DeviceType,HALF_NEIGH,0,0> f(data,atoms_per_bin * 5 * sizeof(X_FLOAT) * factor);
#ifdef KOKKOS_ENABLE_CUDA
if (ExecutionSpaceFromDevice<DeviceType>::space == Device)
Kokkos::parallel_for(config, f);
else
if (ExecutionSpaceFromDevice<DeviceType>::space == Device) {
int team_size = atoms_per_bin*factor;
int team_size_max = Kokkos::TeamPolicy<DeviceType>(team_size,Kokkos::AUTO).team_size_max(f,Kokkos::ParallelForTag());
if (team_size <= team_size_max) {
Kokkos::TeamPolicy<DeviceType> config((mbins+factor-1)/factor,team_size);
Kokkos::parallel_for(config, f);
} else Kokkos::parallel_for(nall, f); // fall back to flat method
} else
Kokkos::parallel_for(nall, f);
#else
Kokkos::parallel_for(nall, f);
@ -259,9 +273,14 @@ void NPairKokkos<DeviceType,HALF_NEIGH,GHOST,TRI,SIZE>::build(NeighList *list_)
} else {
NPairKokkosBuildFunctor<DeviceType,HALF_NEIGH,0,0> f(data,atoms_per_bin * 5 * sizeof(X_FLOAT) * factor);
#ifdef KOKKOS_ENABLE_CUDA
if (ExecutionSpaceFromDevice<DeviceType>::space == Device)
Kokkos::parallel_for(config, f);
else
if (ExecutionSpaceFromDevice<DeviceType>::space == Device) {
int team_size = atoms_per_bin*factor;
int team_size_max = Kokkos::TeamPolicy<DeviceType>(team_size,Kokkos::AUTO).team_size_max(f,Kokkos::ParallelForTag());
if (team_size <= team_size_max) {
Kokkos::TeamPolicy<DeviceType> config((mbins+factor-1)/factor,team_size);
Kokkos::parallel_for(config, f);
} else Kokkos::parallel_for(nall, f); // fall back to flat method
} else
Kokkos::parallel_for(nall, f);
#else
Kokkos::parallel_for(nall, f);

11
src/MOLECULE/bond_fene.cpp
View File

@ -14,6 +14,7 @@
#include "bond_fene.h"
#include <mpi.h>
#include <cmath>
#include <cstring>
#include "atom.h"
#include "neighbor.h"
#include "comm.h"
@ -272,3 +273,13 @@ double BondFENE::single(int type, double rsq, int /*i*/, int /*j*/,
return eng;
}
/* ---------------------------------------------------------------------- */
void *BondFENE::extract( char *str, int &dim )
{
dim = 1;
if (strcmp(str,"kappa")==0) return (void*) k;
if (strcmp(str,"r0")==0) return (void*) r0;
return NULL;
}

1
src/MOLECULE/bond_fene.h
View File

@ -36,6 +36,7 @@ class BondFENE : public Bond {
void read_restart(FILE *);
void write_data(FILE *);
double single(int, double, int, int, double &);
virtual void *extract(char *, int &);
protected:
double TWO_1_3;

10
src/MOLECULE/bond_morse.cpp
View File

@ -18,6 +18,7 @@
#include "bond_morse.h"
#include <mpi.h>
#include <cmath>
#include <cstring>
#include "atom.h"
#include "neighbor.h"
#include "comm.h"
@ -205,3 +206,12 @@ double BondMorse::single(int type, double rsq, int /*i*/, int /*j*/,
if (r > 0.0) fforce = -2.0*d0[type]*alpha[type]*(1-ralpha)*ralpha/r;
return d0[type]*(1-ralpha)*(1-ralpha);
}
/* ---------------------------------------------------------------------- */
void *BondMorse::extract(char *str, int &dim )
{
dim = 1;
if (strcmp(str,"r0")==0) return (void*) r0;
return NULL;
}

1
src/MOLECULE/bond_morse.h
View File

@ -35,6 +35,7 @@ class BondMorse : public Bond {
void read_restart(FILE *);
void write_data(FILE *);
double single(int, double, int, int, double &);
virtual void *extract(char *, int &);
protected:
double *d0,*alpha,*r0;

11
src/MOLECULE/bond_nonlinear.cpp
View File

@ -14,6 +14,7 @@
#include "bond_nonlinear.h"
#include <mpi.h>
#include <cmath>
#include <cstring>
#include "atom.h"
#include "neighbor.h"
#include "comm.h"
@ -202,3 +203,13 @@ double BondNonlinear::single(int type, double rsq, int /*i*/, int /*j*/,
fforce = -epsilon[type]/r * 2.0*dr*lamdasq/denomsq;
return epsilon[type] * drsq / denom;
}
/* ---------------------------------------------------------------------- */
void *BondNonlinear::extract( char *str, int &dim )
{
dim = 1;
if (strcmp(str,"epsilon")==0) return (void*) epsilon;
if (strcmp(str,"r0")==0) return (void*) r0;
return NULL;
}

1
src/MOLECULE/bond_nonlinear.h
View File

@ -35,6 +35,7 @@ class BondNonlinear : public Bond {
void read_restart(FILE *);
void write_data(FILE *);
double single(int, double, int, int, double &);
virtual void *extract(char *, int &);
protected:
double *epsilon,*r0,*lamda;

2
src/Package.sh
View File

@ -91,7 +91,7 @@ elif (test $2 = "diff") then
echo "************************************************"
echo "diff -u $1/$file src/$file "
echo "************************************************"
diff -u $file ../$file
diff -u $file ../$file
fi
done
fi

4
src/USER-DIFFRACTION/compute_xrd_consts.h
View File

@ -18,12 +18,12 @@
The paramaters for analytical approximation of the atomic scattering factors
used for x-ray diffraction are gathered from the resources:
Brown P J, Fox A G, Maslen E N, O’Keefe M A and Willis B T M 2004 Intensity
Brown P J, Fox A G, Maslen E N, O'Keefe M A and Willis B T M 2004 Intensity
of diffraction intensities International Tables for Crystallography
Volume C: Mathematical, Physical, and Chemical Tables
ed E Prince (Norwell, MA: Kluwer Academic Publishers) pp 55495
Fox A G, O’Keefe M A and Tabbernor M A 1989 Relativistic Hartree Fock
Fox A G, O'Keefe M A and Tabbernor M A 1989 Relativistic Hartree Fock
x-ray and electron atomic scattering factors at high angles
Acta Crystallogr. A 45 78693
*/

23
src/USER-MEAMC/pair_meamc.cpp
View File

@ -455,7 +455,7 @@ void PairMEAMC::read_files(char *globalfile, char *userfile)
nset++;
}
// error if didn't find all elements in file
if (nset != nelements) {
@ -537,7 +537,7 @@ void PairMEAMC::read_files(char *globalfile, char *userfile)
// read settings
// pass them one at a time to MEAM package
// match strings to list of corresponding ints
int maxparams = 6;
char **params = new char*[maxparams];
while (1) {
@ -564,7 +564,7 @@ void PairMEAMC::read_files(char *globalfile, char *userfile)
if (atom->count_words(line) == 0) continue;
// params = ptrs to all fields in line
int nparams = 0;
params[nparams++] = strtok(line,"=(), '\t\n\r\f");
while (nparams < maxparams &&
@ -576,7 +576,7 @@ void PairMEAMC::read_files(char *globalfile, char *userfile)
if (strcmp(params[0],keywords[which]) == 0) break;
if (which == nkeywords)
ERRFMT(error->all, "Keyword %s in MEAM parameter file not recognized", params[0]);
nindex = nparams - 2;
for (int i = 0; i < nindex; i++) index[i] = atoi(params[i+1]) - 1;
@ -595,16 +595,15 @@ void PairMEAMC::read_files(char *globalfile, char *userfile)
int errorflag = 0;
meam_inst->meam_setup_param(which,value,nindex,index,&errorflag);
if (errorflag) {
char str[128];
snprintf(str,80,"Error in MEAM parameter file: keyword %s",params[0]);
switch(errorflag) {
case 1: strcat(str, " is out of range (please report a bug)"); break;
case 2: strcat(str, " expected more indices"); break;
case 3: strcat(str, " has out of range element index"); break;
}
const char *descr[] = { "has an unknown error",
"is out of range (please report a bug)",
"expected more indices",
"has out of range element index"};
char str[256];
if ((errorflag < 0) || (errorflag > 3)) errorflag = 0;
snprintf(str,256,"Error in MEAM parameter file: keyword %s %s",params[0],descr[errorflag]);
error->all(FLERR,str);
}
}
delete [] params;
}

36
tools/singularity/README.md
View File

@ -1,18 +1,20 @@
# Singularity container definitions for compiling/testing LAMMPS
The *.def files in this folder can be used to build container images
for [Singularity](https://sylabs.io) suitable for compiling and testing
LAMMPS on a variety of OS variants with support for most standard packages
and building/spellchecking the manual. This allows to test and debug
LAMMPS code on different OS variants than what is locally installed on
your development workstation, e.g. when bugs are reported that can only
be reproduced on a specific OS or with specific (mostly older) versions
of tools, compilers, or libraries.
for [Singularity](https://sylabs.io), suitable for compiling and testing
LAMMPS on a variety of OS variants with support for most standard
packages and - for some of them - also building/spellchecking the manual
in all supported formats. This allows to test and debug LAMMPS code on
different OS variants than what is locally installed on your development
workstation, e.g. when bugs are reported that can only be reproduced on
a specific OS or with specific (mostly older) versions of tools,
compilers, or libraries.
Ready-to-use container images built from these definition files are
occasionally uploaded to the container library at sylabs.io. They
can be found here: https://cloud.sylabs.io/library/lammps/default/lammps_development#
and will be signed with the key fingerprint: EEA103764C6C633EDC8AC428D9B44E93BF0C375A
and will be signed with a GPG key that has the fingerprint:
EEA103764C6C633EDC8AC428D9B44E93BF0C375A
Here is a workflow for testing a compilation of LAMMPS with a locally
built CentOS 7.x singularity container.
@ -24,7 +26,7 @@ mkdir build-centos7
cd build-centos7
sudo singularity build centos7.sif ../tools/singularity/centos7.def
singularity shell centos7.sif
cmake -C ../cmake/presets/most.cmake -D CMAKE_CXX_FLAGS="-O3 -g -fopenmp -std=c++11" ../cmake
cmake -C ../cmake/presets/most.cmake ../cmake
make
```
@ -42,9 +44,13 @@ cmake -C ../cmake/presets/most.cmake ../cmake
make
```
| Currently available: | |
| --- | --- |
| centos7.def | CentOS 7.x with EPEL enabled |
| centos8.def | CentOS 8.x with EPEL enabled |
| ubuntu16.04.def | Ubuntu 16.04LTS with default MPI == OpenMPI |
| ubuntu18.04.def | Ubuntu 18.04LTS with default MPI == OpenMPI |
| Currently available: | Description |
| ------------------------------ | ---------------------------------------------- |
| centos7.def | CentOS 7.x with EPEL enabled, no LaTeX |
| centos8.def | CentOS 8.x with EPEL enabled |
| fedora30_mingw.def | Fedora 30 with MinGW cross-compiler toolchain |
| ubuntu16.04.def | Ubuntu 16.04LTS with MPI == OpenMPI, no LaTeX |
| ubuntu18.04.def | Ubuntu 18.04LTS with MPI == OpenMPI |
| ubuntu18.04_amd_rocm.def | Ubuntu 18.04LTS with AMD ROCm toolkit |
| ubuntu18.04_nvidia.def | Ubuntu 18.04LTS with Nvidia CUDA 10.2 toolkit |
| ubuntu18.04_intel_opencl.def | Ubuntu 18.04LTS with Intel OpenCL runtime |

14
tools/singularity/centos7.def
View File

@ -2,9 +2,17 @@ BootStrap: library
From: centos:7
%post
yum -y install epel-release
yum -y install epel-release
yum -y update
yum -y install vim-enhanced ccache gcc-c++ gcc-gfortran clang gdb valgrind-openmpi make cmake cmake3 ninja-build patch which file git libpng-devel libjpeg-devel openmpi-devel mpich-devel python-devel python-virtualenv fftw-devel voro++-devel eigen3-devel gsl-devel openblas-devel enchant
yum -y install vim-enhanced \
ccache gcc-c++ gcc-gfortran clang gdb valgrind-openmpi \
make cmake cmake3 ninja-build patch which file git \
libpng-devel libjpeg-devel openmpi-devel mpich-devel python-devel \
python-virtualenv fftw-devel voro++-devel eigen3-devel gsl-devel openblas-devel enchant
%environment
LC_ALL=C
export LC_ALL
%labels
Author akohlmey
Author akohlmey

15
tools/singularity/centos8.def
View File

@ -5,9 +5,20 @@ From: centos:8
dnf -y install epel-release dnf-utils
dnf config-manager --set-enabled PowerTools
dnf -y update
dnf -y install vim-enhanced ccache gcc-c++ gcc-gfortran clang gdb make cmake patch which file git libpng-devel libjpeg-devel openmpi-devel mpich-devel fftw-devel voro++-devel gsl-devel enchant platform-python-devel python3-virtualenv valgrind openblas ninja-build eigen3-devel libubsan libasan libtsan
dnf -y install vim-enhanced git file make cmake patch which file ninja-build \
ccache gcc-c++ gcc-gfortran clang gdb valgrind libubsan libasan libtsan \
eigen3-devel openblas-devel libpng-devel libjpeg-devel platform-python-devel \
openmpi-devel mpich-devel fftw-devel voro++-devel gsl-devel \
enchant python3-virtualenv doxygen \
texlive-latex-fonts texlive-pslatex texlive-collection-latexrecommended \
texlive-latex texlive-latexconfig doxygen-latex texlive-collection-latex \
texlive-latex-bin texlive-lualatex-math texlive-fncychap texlive-tabulary \
texlive-framed texlive-wrapfig texlive-upquote texlive-capt-of \
texlive-needspace texlive-titlesec texlive-anysize texlive-dvipng
#No match for argument: valgrind-openmpi
%environment
LC_ALL=C
export LC_ALL
%labels
Author akohlmey

41
tools/singularity/fedora30_mingw.def Normal file
View File

@ -0,0 +1,41 @@
BootStrap: docker
From: fedora:30
%post
dnf -y update
dnf -y install vim-enhanced git file make cmake patch which file \
dos2unix findutils rsync \
ccache gcc-c++ gdb valgrind eigen3-devel \
mingw-filesystem-base mingw32-nsis mingw-binutils-generic \
mingw32-filesystem mingw32-pkg-config \
mingw64-filesystem mingw64-pkg-config \
mingw32-crt mingw32-headers mingw32-binutils \
mingw64-crt mingw64-headers mingw64-binutils \
mingw32-cpp mingw32-gcc mingw32-gcc-gfortran mingw32-gcc-c++ \
mingw64-cpp mingw64-gcc mingw64-gcc-gfortran mingw64-gcc-c++ \
mingw32-libgomp mingw64-libgomp \
mingw32-winpthreads mingw64-winpthreads \
mingw32-winpthreads-static mingw64-winpthreads-static \
mingw32-eigen3 mingw64-eigen3 \
mingw32-libjpeg-turbo mingw64-libjpeg-turbo \
mingw32-libjpeg-turbo-static mingw64-libjpeg-turbo-static \
mingw32-libpng mingw64-libpng \
mingw32-libpng-static mingw64-libpng-static \
mingw32-zlib mingw64-zlib \
mingw32-zlib-static mingw64-zlib-static \
mingw32-expat mingw64-expat \
mingw64-expat-static mingw32-expat-static \
mingw32-sqlite-static mingw64-sqlite-static \
enchant python3-virtualenv doxygen \
texlive-latex-fonts texlive-pslatex texlive-collection-latexrecommended \
texlive-latex texlive-latexconfig doxygen-latex texlive-collection-latex \
texlive-latex-bin texlive-lualatex-math texlive-fncychap texlive-tabulary \
texlive-framed texlive-wrapfig texlive-upquote texlive-capt-of \
texlive-needspace texlive-titlesec texlive-anysize texlive-dvipng
%environment
LC_ALL=C
export LC_ALL
%labels
Author akohlmey

22
tools/singularity/ubuntu16.04.def
View File

@ -2,8 +2,24 @@ BootStrap: docker
From: ubuntu:16.04
%post
apt-get update -y
env DEBIAN_FRONTEND=noninteractive apt-get install -y make cmake cmake-curses-gui ninja-build git ccache gcc g++ gfortran libfftw3-dev libjpeg-dev libpng12-dev libblas-dev liblapack-dev mpi-default-bin mpi-default-dev libeigen3-dev libgsl-dev libopenblas-dev virtualenv python-dev enchant vim-nox
export DEBIAN_FRONTEND=noninteractive
apt-get update
apt-get upgrade --no-install-recommends -y
apt-get install --no-install-recommends -y \
bc build-essential curl doxygen vim-nox wget \
make cmake cmake-curses-gui ninja-build git \
rsync ssh \
ccache gcc g++ gfortran \
mpi-default-bin mpi-default-dev \
libfftw3-dev libjpeg-dev libpng12-dev libblas-dev liblapack-dev \
python-dev libeigen3-dev libgsl-dev libopenblas-dev \
virtualenv python3-dev python3-pip python3-pkg-resources \
python3-setuptools python3-virtualenv \
enchant
%environment
LC_ALL=C
export LC_ALL
%labels
Author akohlmey
Author akohlmey

64
tools/singularity/ubuntu18.04.def
View File

@ -2,8 +2,66 @@ BootStrap: docker
From: ubuntu:18.04
%post
apt-get update -y
env DEBIAN_FRONTEND=noninteractive apt-get install -y make cmake cmake-curses-gui ninja-build git ccache gcc g++ gfortran libfftw3-dev libjpeg-dev libpng-dev libblas-dev liblapack-dev mpi-default-bin mpi-default-dev libeigen3-dev libgsl-dev libopenblas-dev virtualenv python-dev enchant vim-nox voro++-dev
export DEBIAN_FRONTEND=noninteractive
apt-get update
apt-get upgrade --no-install-recommends -y
apt-get install --no-install-recommends -y \
bc \
build-essential \
ccache \
clang \
cmake \
cmake-curses-gui \
curl \
doxygen \
enchant \
g++ \
gcc \
gfortran \
git \
hdf5-tools \
libblas-dev \
libeigen3-dev \
libenchant-dev \
libfftw3-dev \
libgsl-dev \
libhdf5-serial-dev \
libjpeg-dev \
liblapack-dev \
libopenblas-dev \
libpng-dev \
libproj-dev \
libvtk6-dev \
make \
mpi-default-bin \
mpi-default-dev \
ninja-build \
python-dev \
python-pip \
python-pygments \
python-virtualenv \
python3-dev \
python3-pip \
python3-pkg-resources \
python3-setuptools \
python3-virtualenv \
rsync \
ssh \
texlive \
texlive-latex-recommended \
texlive-pictures \
texlive-publishers \
texlive-science \
dvipng \
vim-nox \
virtualenv \
voro++-dev \
wget \
xxd
%environment
LC_ALL=C
export LC_ALL
%labels
Author akohlmey
Author akohlmey, rbberger

76
tools/singularity/ubuntu18.04_amd_rocm.def Normal file
View File

@ -0,0 +1,76 @@
BootStrap: docker
From: rocm/dev-ubuntu-18.04
%environment
export PATH=$PATH:/opt/rocm/bin:/opt/rocm/profiler/bin:/opt/rocm/opencl/bin/x86_64
%post
export DEBIAN_FRONTEND=noninteractive
apt-get update
apt-get upgrade --no-install-recommends -y
apt-get install --no-install-recommends -y software-properties-common
apt-get install --no-install-recommends -y \
bc \
build-essential \
ccache \
clang \
cmake \
cmake-curses-gui \
curl \
doxygen \
enchant \
g++ \
gcc \
gfortran \
git \
hdf5-tools \
libblas-dev \
libeigen3-dev \
libenchant-dev \
libfftw3-dev \
libgsl-dev \
libhdf5-serial-dev \
libjpeg-dev \
liblapack-dev \
libopenblas-dev \
libnuma-dev \
libpng-dev \
libproj-dev \
libvtk6-dev \
make \
mpi-default-bin \
mpi-default-dev \
ninja-build \
python-dev \
python-pip \
python-pygments \
python-virtualenv \
python3-dev \
python3-pip \
python3-pkg-resources \
python3-setuptools \
python3-virtualenv \
rocm-libs \
rsync \
ssh \
vim-nox \
virtualenv \
voro++-dev \
wget \
xxd
export PATH=$PATH:/opt/rocm/bin:/opt/rocm/profiler/bin:/opt/rocm/opencl/bin/x86_64
git clone https://github.com/ROCmSoftwarePlatform/hipCUB.git
mkdir hipCUB/build
cd hipCUB/build
CXX=hcc cmake -D BUILD_TEST=off ..
make -j4
make package
make install
%environment
LC_ALL=C
export LC_ALL
%labels
Author rbberger

69
tools/singularity/ubuntu18.04_intel_opencl.def Normal file
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BootStrap: docker
From: ubuntu:18.04
%post
export DEBIAN_FRONTEND=noninteractive
apt-get update
apt-get upgrade --no-install-recommends -y
apt-get install --no-install-recommends -y software-properties-common
apt-get install --no-install-recommends -y \
bc \
build-essential \
ccache \
clang \
clinfo \
cmake \
cmake-curses-gui \
curl \
doxygen \
enchant \
g++ \
gcc \
gfortran \
git \
hdf5-tools \
libblas-dev \
libeigen3-dev \
libenchant-dev \
libfftw3-dev \
libgsl-dev \
libhdf5-serial-dev \
libjpeg-dev \
liblapack-dev \
libopenblas-dev \
libpng-dev \
libproj-dev \
libvtk6-dev \
make \
mpi-default-bin \
mpi-default-dev \
ninja-build \
ocl-icd-libopencl1 \
ocl-icd-opencl-dev \
python-dev \
python-pip \
python-pygments \
python-virtualenv \
python3-dev \
python3-pip \
python3-pkg-resources \
python3-setuptools \
python3-virtualenv \
rsync \
ssh \
vim-nox \
virtualenv \
voro++-dev \
wget \
xxd
add-apt-repository ppa:intel-opencl/intel-opencl
apt-get update
apt-get install -y intel-opencl-icd
%environment
LC_ALL=C
export LC_ALL
%labels
Author rbberger

68
tools/singularity/ubuntu18.04_nvidia.def Normal file
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BootStrap: docker
From: nvidia/cuda:10.2-devel-ubuntu18.04
%post
export DEBIAN_FRONTEND=noninteractive
apt-get update
apt-get upgrade --no-install-recommends -y
apt-get install --no-install-recommends -y software-properties-common
apt-get install --no-install-recommends -y \
bc \
build-essential \
ccache \
clang \
clinfo \
cmake \
cmake-curses-gui \
curl \
doxygen \
enchant \
g++ \
gcc \
gfortran \
git \
hdf5-tools \
libblas-dev \
libeigen3-dev \
libenchant-dev \
libfftw3-dev \
libgsl-dev \
libhdf5-serial-dev \
libjpeg-dev \
liblapack-dev \
libopenblas-dev \
libpng-dev \
libproj-dev \
libvtk6-dev \
make \
mpi-default-bin \
mpi-default-dev \
ninja-build \
ocl-icd-libopencl1 \
ocl-icd-opencl-dev \
python-dev \
python-pip \
python-pygments \
python-virtualenv \
python3-dev \
python3-pip \
python3-pkg-resources \
python3-setuptools \
python3-virtualenv \
rsync \
ssh \
vim-nox \
virtualenv \
voro++-dev \
wget \
xxd
mkdir -p /etc/OpenCL/vendors
echo "libnvidia-opencl.so.1" > /etc/OpenCL/vendors/nvidia.icd
%environment
LC_ALL=C
export LC_ALL
%labels
Author rbberger

64
tools/singularity/ubuntu20.04.def Normal file
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BootStrap: docker
From: ubuntu:20.04
%post
export DEBIAN_FRONTEND=noninteractive
apt-get update
apt-get upgrade --no-install-recommends -y
apt-get install --no-install-recommends -y \
bc \
build-essential \
ccache \
clang \
cmake \
cmake-curses-gui \
curl \
doxygen \
enchant \
g++ \
gcc \
gfortran \
git \
hdf5-tools \
libblas-dev \
libeigen3-dev \
libenchant-dev \
libfftw3-dev \
libgsl-dev \
libhdf5-serial-dev \
libjpeg-dev \
liblapack-dev \
libopenblas-dev \
libpng-dev \
libproj-dev \
libvtk6-dev \
make \
mpi-default-bin \
mpi-default-dev \
ninja-build \
python3-dev \
python3-pip \
python3-pkg-resources \
python3-setuptools \
python3-virtualenv \
rsync \
ssh \
texlive \
texlive-latex-recommended \
texlive-latex-extra \
texlive-pictures \
texlive-publishers \
texlive-science \
dvipng \
vim-nox \
virtualenv \
voro++-dev \
wget \
xxd
%environment
LC_ALL=C
export LC_ALL
%labels
Author akohlmey, rbberger