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Merge branch 'develop' into collected-small-fixes

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This commit is contained in:
Axel Kohlmeyer
2025-06-02 20:50:45 -04:00
parent 52f8d1d5a1 117a451b15
commit 3086e6e0ec
13 changed files with 157 additions and 248 deletions
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22
cmake/CMakeLists.txt
View File

@ -7,6 +7,10 @@ if(CMAKE_VERSION VERSION_LESS 3.20)
message(WARNING "LAMMPS is planning to require at least CMake version 3.20 by Summer 2025. Please upgrade!") message(WARNING "LAMMPS is planning to require at least CMake version 3.20 by Summer 2025. Please upgrade!")
endif() endif()
######################################## ########################################
# initialize version variables with project command
if(POLICY CMP0048)
cmake_policy(SET CMP0048 NEW)
endif()
# set policy to silence warnings about ignoring <PackageName>_ROOT but use it # set policy to silence warnings about ignoring <PackageName>_ROOT but use it
if(POLICY CMP0074) if(POLICY CMP0074)
cmake_policy(SET CMP0074 NEW) cmake_policy(SET CMP0074 NEW)
@ -27,7 +31,10 @@ endif()
######################################## ########################################
project(lammps CXX) project(lammps
DESCRIPTION "The LAMMPS Molecular Dynamics Simulator"
HOMEPAGE_URL "https://www.lammps.org"
LANGUAGES CXX C)
set(SOVERSION 0) set(SOVERSION 0)
get_property(BUILD_IS_MULTI_CONFIG GLOBAL PROPERTY GENERATOR_IS_MULTI_CONFIG) get_property(BUILD_IS_MULTI_CONFIG GLOBAL PROPERTY GENERATOR_IS_MULTI_CONFIG)
@ -196,6 +203,10 @@ if((CMAKE_SYSTEM_NAME STREQUAL "Windows") AND BUILD_SHARED_LIBS)
set(CMAKE_WINDOWS_EXPORT_ALL_SYMBOLS ON) set(CMAKE_WINDOWS_EXPORT_ALL_SYMBOLS ON)
endif() endif()
# do not include the (obsolete) MPI C++ bindings which makes for leaner object files
# and avoids namespace conflicts. Put this early to increase its visbility.
set(MPI_CXX_SKIP_MPICXX TRUE CACHE BOOL "Skip MPI C++ Bindings" FORCE)
######################################################################## ########################################################################
# User input options # # User input options #
######################################################################## ########################################################################
@ -379,7 +390,6 @@ if(PKG_ADIOS)
# The search for ADIOS2 must come before MPI because # The search for ADIOS2 must come before MPI because
# it includes its own MPI search with the latest FindMPI.cmake # it includes its own MPI search with the latest FindMPI.cmake
# script that defines the MPI::MPI_C target # script that defines the MPI::MPI_C target
enable_language(C)
find_package(ADIOS2 REQUIRED) find_package(ADIOS2 REQUIRED)
if(BUILD_MPI) if(BUILD_MPI)
if(NOT ADIOS2_HAVE_MPI) if(NOT ADIOS2_HAVE_MPI)
@ -394,21 +404,18 @@ if(PKG_ADIOS)
endif() endif()
if(NOT CMAKE_CROSSCOMPILING) if(NOT CMAKE_CROSSCOMPILING)
find_package(MPI QUIET) find_package(MPI QUIET COMPONENTS CXX)
option(BUILD_MPI "Build MPI version" ${MPI_FOUND}) option(BUILD_MPI "Build MPI version" ${MPI_FOUND})
else() else()
option(BUILD_MPI "Build MPI version" OFF) option(BUILD_MPI "Build MPI version" OFF)
endif() endif()
if(BUILD_MPI) if(BUILD_MPI)
# do not include the (obsolete) MPI C++ bindings which makes
# for leaner object files and avoids namespace conflicts
set(MPI_CXX_SKIP_MPICXX TRUE)
# We use a non-standard procedure to cross-compile with MPI on Windows # We use a non-standard procedure to cross-compile with MPI on Windows
if((CMAKE_SYSTEM_NAME STREQUAL "Windows") AND CMAKE_CROSSCOMPILING) if((CMAKE_SYSTEM_NAME STREQUAL "Windows") AND CMAKE_CROSSCOMPILING)
include(MPI4WIN) include(MPI4WIN)
else() else()
find_package(MPI REQUIRED) find_package(MPI REQUIRED COMPONENTS CXX)
option(LAMMPS_LONGLONG_TO_LONG "Workaround if your system or MPI version does not recognize 'long long' data types" OFF) 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) if(LAMMPS_LONGLONG_TO_LONG)
target_compile_definitions(lammps PRIVATE -DLAMMPS_LONGLONG_TO_LONG) target_compile_definitions(lammps PRIVATE -DLAMMPS_LONGLONG_TO_LONG)
@ -535,7 +542,6 @@ if((CMAKE_CXX_COMPILER_ID STREQUAL "Intel") AND (CMAKE_CXX_STANDARD GREATER_EQUA
endif() endif()
if(PKG_ATC OR PKG_AWPMD OR PKG_ML-QUIP OR PKG_ML-POD OR PKG_ELECTRODE OR PKG_RHEO OR BUILD_TOOLS) if(PKG_ATC OR PKG_AWPMD OR PKG_ML-QUIP OR PKG_ML-POD OR PKG_ELECTRODE OR PKG_RHEO OR BUILD_TOOLS)
enable_language(C)
if (NOT USE_INTERNAL_LINALG) if (NOT USE_INTERNAL_LINALG)
find_package(LAPACK) find_package(LAPACK)
find_package(BLAS) find_package(BLAS)

52
cmake/Modules/LAMMPSInterfacePlugin.cmake
View File

@ -62,6 +62,9 @@ if(CMAKE_CXX_COMPILER_ID STREQUAL "Intel")
endif() endif()
set(CMAKE_POSITION_INDEPENDENT_CODE TRUE) set(CMAKE_POSITION_INDEPENDENT_CODE TRUE)
# skip over obsolete MPI-2 C++ bindings
set(MPI_CXX_SKIP_MPICXX TRUE)
####### #######
# helper functions from LAMMPSUtils.cmake # helper functions from LAMMPSUtils.cmake
function(validate_option name values) function(validate_option name values)
@ -128,8 +131,7 @@ endif()
################################################################################ ################################################################################
# MPI configuration # MPI configuration
if(NOT CMAKE_CROSSCOMPILING) if(NOT CMAKE_CROSSCOMPILING)
set(MPI_CXX_SKIP_MPICXX TRUE) find_package(MPI QUIET COMPONENTS CXX)
find_package(MPI QUIET)
option(BUILD_MPI "Build MPI version" ${MPI_FOUND}) option(BUILD_MPI "Build MPI version" ${MPI_FOUND})
else() else()
option(BUILD_MPI "Build MPI version" OFF) option(BUILD_MPI "Build MPI version" OFF)
@ -141,9 +143,6 @@ if(BUILD_MPI)
set(MPI_CXX_SKIP_MPICXX TRUE) set(MPI_CXX_SKIP_MPICXX TRUE)
# We use a non-standard procedure to cross-compile with MPI on Windows # We use a non-standard procedure to cross-compile with MPI on Windows
if((CMAKE_SYSTEM_NAME STREQUAL "Windows") AND CMAKE_CROSSCOMPILING) if((CMAKE_SYSTEM_NAME STREQUAL "Windows") AND CMAKE_CROSSCOMPILING)
# Download and configure MinGW compatible MPICH development files for Windows
option(USE_MSMPI "Use Microsoft's MS-MPI SDK instead of MPICH2-1.4.1" OFF)
if(USE_MSMPI)
message(STATUS "Downloading and configuring MS-MPI 10.1 for Windows cross-compilation") message(STATUS "Downloading and configuring MS-MPI 10.1 for Windows cross-compilation")
set(MPICH2_WIN64_DEVEL_URL "${LAMMPS_THIRDPARTY_URL}/msmpi-win64-devel.tar.gz" CACHE STRING "URL for MS-MPI (win64) tarball") set(MPICH2_WIN64_DEVEL_URL "${LAMMPS_THIRDPARTY_URL}/msmpi-win64-devel.tar.gz" CACHE STRING "URL for MS-MPI (win64) tarball")
set(MPICH2_WIN64_DEVEL_MD5 "86314daf1bffb809f1fcbefb8a547490" CACHE STRING "MD5 checksum of MS-MPI (win64) tarball") set(MPICH2_WIN64_DEVEL_MD5 "86314daf1bffb809f1fcbefb8a547490" CACHE STRING "MD5 checksum of MS-MPI (win64) tarball")
@ -167,52 +166,15 @@ if(BUILD_MPI)
set_target_properties(MPI::MPI_CXX PROPERTIES set_target_properties(MPI::MPI_CXX PROPERTIES
IMPORTED_LOCATION "${SOURCE_DIR}/lib/libmsmpi.a" IMPORTED_LOCATION "${SOURCE_DIR}/lib/libmsmpi.a"
INTERFACE_INCLUDE_DIRECTORIES "${SOURCE_DIR}/include" INTERFACE_INCLUDE_DIRECTORIES "${SOURCE_DIR}/include"
INTERFACE_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX") INTERFACE_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX=1")
add_dependencies(MPI::MPI_CXX mpi4win_build) add_dependencies(MPI::MPI_CXX mpi4win_build)
# set variables for status reporting at the end of CMake run # set variables for status reporting at the end of CMake run
set(MPI_CXX_INCLUDE_PATH "${SOURCE_DIR}/include") set(MPI_CXX_INCLUDE_PATH "${SOURCE_DIR}/include")
set(MPI_CXX_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX") set(MPI_CXX_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX=1")
set(MPI_CXX_LIBRARIES "${SOURCE_DIR}/lib/libmsmpi.a") set(MPI_CXX_LIBRARIES "${SOURCE_DIR}/lib/libmsmpi.a")
else() else()
# Download and configure custom MPICH files for Windows find_package(MPI REQUIRED COMPONENTS CXX)
message(STATUS "Downloading and configuring MPICH-1.4.1 for Windows")
set(MPICH2_WIN64_DEVEL_URL "${LAMMPS_THIRDPARTY_URL}/mpich2-win64-devel.tar.gz" CACHE STRING "URL for MPICH2 (win64) tarball")
set(MPICH2_WIN64_DEVEL_MD5 "4939fdb59d13182fd5dd65211e469f14" CACHE STRING "MD5 checksum of MPICH2 (win64) tarball")
mark_as_advanced(MPICH2_WIN64_DEVEL_URL)
mark_as_advanced(MPICH2_WIN64_DEVEL_MD5)
include(ExternalProject)
if(CMAKE_SYSTEM_PROCESSOR STREQUAL "x86_64")
ExternalProject_Add(mpi4win_build
URL ${MPICH2_WIN64_DEVEL_URL}
URL_MD5 ${MPICH2_WIN64_DEVEL_MD5}
CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND ""
BUILD_BYPRODUCTS <SOURCE_DIR>/lib/libmpi.a)
else()
ExternalProject_Add(mpi4win_build
URL ${MPICH2_WIN32_DEVEL_URL}
URL_MD5 ${MPICH2_WIN32_DEVEL_MD5}
CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND ""
BUILD_BYPRODUCTS <SOURCE_DIR>/lib/libmpi.a)
endif()
ExternalProject_get_property(mpi4win_build SOURCE_DIR)
file(MAKE_DIRECTORY "${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)
# set variables for status reporting at the end of CMake run
set(MPI_CXX_INCLUDE_PATH "${SOURCE_DIR}/include")
set(MPI_CXX_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX")
set(MPI_CXX_LIBRARIES "${SOURCE_DIR}/lib/libmpi.a")
endif()
else()
find_package(MPI REQUIRED)
option(LAMMPS_LONGLONG_TO_LONG "Workaround if your system or MPI version does not recognize 'long long' data types" OFF) 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) if(LAMMPS_LONGLONG_TO_LONG)
target_compile_definitions(lammps INTERFACE -DLAMMPS_LONGLONG_TO_LONG) target_compile_definitions(lammps INTERFACE -DLAMMPS_LONGLONG_TO_LONG)

22
cmake/Modules/LAMMPSUtils.cmake
View File

@ -75,13 +75,25 @@ function(get_lammps_version version_header variable)
list(FIND MONTHS "${month}" month) list(FIND MONTHS "${month}" month)
string(LENGTH ${day} day_length) string(LENGTH ${day} day_length)
string(LENGTH ${month} month_length) string(LENGTH ${month} month_length)
if(day_length EQUAL 1) # no leading zero needed for new version string with dots
set(day "0${day}") # if(day_length EQUAL 1)
# set(day "0${day}")
# endif()
# if(month_length EQUAL 1)
# set(month "0${month}")
#endif()
file(STRINGS ${version_header} line REGEX LAMMPS_UPDATE)
string(REGEX REPLACE "#define LAMMPS_UPDATE \"Update ([0-9]+)\"" "\\1" tweak "${line}")
if (line MATCHES "#define LAMMPS_UPDATE \"(Maintenance|Development)\"")
set(tweak "99")
endif() endif()
if(month_length EQUAL 1) if(NOT tweak)
set(month "0${month}") set(tweak "0")
endif() endif()
set(${variable} "${year}${month}${day}" PARENT_SCOPE) # new version string with dots
set(${variable} "${year}.${month}.${day}.${tweak}" PARENT_SCOPE)
# old version string without dots
# set(${variable} "${year}${month}${day}" PARENT_SCOPE)
endfunction() endfunction()
function(check_for_autogen_files source_dir) function(check_for_autogen_files source_dir)

49
cmake/Modules/MPI4WIN.cmake
View File

@ -1,7 +1,4 @@
# Download and configure MinGW compatible MPICH development files for Windows # set-up MS-MPI library for Windows with MinGW compatibility
option(USE_MSMPI "Use Microsoft's MS-MPI SDK instead of MPICH2-1.4.1" OFF)
if(USE_MSMPI)
message(STATUS "Downloading and configuring MS-MPI 10.1 for Windows cross-compilation") message(STATUS "Downloading and configuring MS-MPI 10.1 for Windows cross-compilation")
set(MPICH2_WIN64_DEVEL_URL "${LAMMPS_THIRDPARTY_URL}/msmpi-win64-devel.tar.gz" CACHE STRING "URL for MS-MPI (win64) tarball") set(MPICH2_WIN64_DEVEL_URL "${LAMMPS_THIRDPARTY_URL}/msmpi-win64-devel.tar.gz" CACHE STRING "URL for MS-MPI (win64) tarball")
set(MPICH2_WIN64_DEVEL_MD5 "86314daf1bffb809f1fcbefb8a547490" CACHE STRING "MD5 checksum of MS-MPI (win64) tarball") set(MPICH2_WIN64_DEVEL_MD5 "86314daf1bffb809f1fcbefb8a547490" CACHE STRING "MD5 checksum of MS-MPI (win64) tarball")
@ -25,50 +22,10 @@ if(USE_MSMPI)
set_target_properties(MPI::MPI_CXX PROPERTIES set_target_properties(MPI::MPI_CXX PROPERTIES
IMPORTED_LOCATION "${SOURCE_DIR}/lib/libmsmpi.a" IMPORTED_LOCATION "${SOURCE_DIR}/lib/libmsmpi.a"
INTERFACE_INCLUDE_DIRECTORIES "${SOURCE_DIR}/include" INTERFACE_INCLUDE_DIRECTORIES "${SOURCE_DIR}/include"
INTERFACE_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX") INTERFACE_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX=1")
add_dependencies(MPI::MPI_CXX mpi4win_build) add_dependencies(MPI::MPI_CXX mpi4win_build)
# set variables for status reporting at the end of CMake run # set variables for status reporting at the end of CMake run
set(MPI_CXX_INCLUDE_PATH "${SOURCE_DIR}/include") set(MPI_CXX_INCLUDE_PATH "${SOURCE_DIR}/include")
set(MPI_CXX_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX") set(MPI_CXX_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX=1")
set(MPI_CXX_LIBRARIES "${SOURCE_DIR}/lib/libmsmpi.a") set(MPI_CXX_LIBRARIES "${SOURCE_DIR}/lib/libmsmpi.a")
else()
message(STATUS "Downloading and configuring MPICH2-1.4.1 for Windows cross-compilation")
set(MPICH2_WIN64_DEVEL_URL "${LAMMPS_THIRDPARTY_URL}/mpich2-win64-devel.tar.gz" CACHE STRING "URL for MPICH2 (win64) tarball")
set(MPICH2_WIN32_DEVEL_URL "${LAMMPS_THIRDPARTY_URL}/mpich2-win32-devel.tar.gz" CACHE STRING "URL for MPICH2 (win32) tarball")
set(MPICH2_WIN64_DEVEL_MD5 "4939fdb59d13182fd5dd65211e469f14" CACHE STRING "MD5 checksum of MPICH2 (win64) tarball")
set(MPICH2_WIN32_DEVEL_MD5 "a61d153500dce44e21b755ee7257e031" CACHE STRING "MD5 checksum of MPICH2 (win32) tarball")
mark_as_advanced(MPICH2_WIN64_DEVEL_URL)
mark_as_advanced(MPICH2_WIN32_DEVEL_URL)
mark_as_advanced(MPICH2_WIN64_DEVEL_MD5)
mark_as_advanced(MPICH2_WIN32_DEVEL_MD5)
include(ExternalProject)
if(CMAKE_SYSTEM_PROCESSOR STREQUAL "x86_64")
ExternalProject_Add(mpi4win_build
URL ${MPICH2_WIN64_DEVEL_URL}
URL_MD5 ${MPICH2_WIN64_DEVEL_MD5}
CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND ""
BUILD_BYPRODUCTS <SOURCE_DIR>/lib/libmpi.a)
else()
ExternalProject_Add(mpi4win_build
URL ${MPICH2_WIN32_DEVEL_URL}
URL_MD5 ${MPICH2_WIN32_DEVEL_MD5}
CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND ""
BUILD_BYPRODUCTS <SOURCE_DIR>/lib/libmpi.a)
endif()
ExternalProject_get_property(mpi4win_build SOURCE_DIR)
file(MAKE_DIRECTORY "${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)
# set variables for status reporting at the end of CMake run
set(MPI_CXX_INCLUDE_PATH "${SOURCE_DIR}/include")
set(MPI_CXX_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX")
set(MPI_CXX_LIBRARIES "${SOURCE_DIR}/lib/libmpi.a")
endif()

1
cmake/Modules/Packages/COLVARS.cmake
View File

@ -27,7 +27,6 @@ if(BUILD_OMP)
endif() endif()
if(BUILD_MPI) if(BUILD_MPI)
target_compile_definitions(colvars PUBLIC -DCOLVARS_MPI)
target_link_libraries(colvars PUBLIC MPI::MPI_CXX) target_link_libraries(colvars PUBLIC MPI::MPI_CXX)
endif() endif()

3
cmake/Modules/Packages/GPU.cmake
View File

@ -254,7 +254,7 @@ elseif(GPU_API STREQUAL "OPENCL")
add_library(gpu STATIC ${GPU_LIB_SOURCES}) add_library(gpu STATIC ${GPU_LIB_SOURCES})
target_link_libraries(gpu PRIVATE OpenCL::OpenCL) target_link_libraries(gpu PRIVATE OpenCL::OpenCL)
target_include_directories(gpu PRIVATE ${CMAKE_CURRENT_BINARY_DIR}/gpu) target_include_directories(gpu PRIVATE ${CMAKE_CURRENT_BINARY_DIR}/gpu)
target_compile_definitions(gpu PRIVATE -DUSE_OPENCL -D_${GPU_PREC_SETTING}) target_compile_definitions(gpu PRIVATE -DUSE_OPENCL -D_${GPU_PREC_SETTING} -DLAMMPS_${LAMMPS_SIZES})
if(GPU_DEBUG) if(GPU_DEBUG)
target_compile_definitions(gpu PRIVATE -DUCL_DEBUG -DGERYON_KERNEL_DUMP) target_compile_definitions(gpu PRIVATE -DUCL_DEBUG -DGERYON_KERNEL_DUMP)
else() else()
@ -489,7 +489,6 @@ else()
target_link_libraries(gpu PRIVATE mpi_stubs) target_link_libraries(gpu PRIVATE mpi_stubs)
endif() endif()
target_compile_definitions(gpu PRIVATE -DLAMMPS_${LAMMPS_SIZES})
set_target_properties(gpu PROPERTIES OUTPUT_NAME lammps_gpu${LAMMPS_MACHINE}) set_target_properties(gpu PROPERTIES OUTPUT_NAME lammps_gpu${LAMMPS_MACHINE})
target_sources(lammps PRIVATE ${GPU_SOURCES}) target_sources(lammps PRIVATE ${GPU_SOURCES})
target_include_directories(lammps PRIVATE ${GPU_SOURCES_DIR}) target_include_directories(lammps PRIVATE ${GPU_SOURCES_DIR})

15
cmake/Modules/Testing.cmake
View File

@ -21,11 +21,11 @@ if(ENABLE_TESTING)
# also only verified with Fedora Linux > 30 and Ubuntu 18.04 or 22.04+(Ubuntu 20.04 fails) # also only verified with Fedora Linux > 30 and Ubuntu 18.04 or 22.04+(Ubuntu 20.04 fails)
if((CMAKE_SYSTEM_NAME STREQUAL "Linux") if((CMAKE_SYSTEM_NAME STREQUAL "Linux")
AND ((CMAKE_CXX_COMPILER_ID STREQUAL "GNU") OR (CMAKE_CXX_COMPILER_ID STREQUAL "Clang"))) AND ((CMAKE_CXX_COMPILER_ID STREQUAL "GNU") OR (CMAKE_CXX_COMPILER_ID STREQUAL "Clang")))
if(((CMAKE_LINUX_DISTRO STREQUAL "Ubuntu") AND if(((CMAKE_LINUX_DISTRO STREQUAL "Ubuntu") AND (CMAKE_DISTRO_VERSION VERSION_GREATER_EQUAL 22.04))
((CMAKE_DISTRO_VERSION VERSION_LESS_EQUAL 18.04) OR (CMAKE_DISTRO_VERSION VERSION_GREATER_EQUAL 22.04)))
OR ((CMAKE_LINUX_DISTRO STREQUAL "Fedora") AND (CMAKE_DISTRO_VERSION VERSION_GREATER 30))) OR ((CMAKE_LINUX_DISTRO STREQUAL "Fedora") AND (CMAKE_DISTRO_VERSION VERSION_GREATER 30)))
include(CheckCXXCompilerFlag) include(CheckCXXCompilerFlag)
set(CMAKE_CUSTOM_LINKER_DEFAULT default) set(CMAKE_CUSTOM_LINKER_DEFAULT default)
check_cxx_compiler_flag(--ld-path=${CMAKE_LINKER} HAVE_LD_PATH_FLAG)
check_cxx_compiler_flag(-fuse-ld=mold HAVE_MOLD_LINKER_FLAG) check_cxx_compiler_flag(-fuse-ld=mold HAVE_MOLD_LINKER_FLAG)
check_cxx_compiler_flag(-fuse-ld=lld HAVE_LLD_LINKER_FLAG) check_cxx_compiler_flag(-fuse-ld=lld HAVE_LLD_LINKER_FLAG)
check_cxx_compiler_flag(-fuse-ld=gold HAVE_GOLD_LINKER_FLAG) check_cxx_compiler_flag(-fuse-ld=gold HAVE_GOLD_LINKER_FLAG)
@ -50,6 +50,17 @@ if(ENABLE_TESTING)
if(NOT "${CMAKE_CUSTOM_LINKER}" STREQUAL "default") if(NOT "${CMAKE_CUSTOM_LINKER}" STREQUAL "default")
target_link_options(lammps PUBLIC -fuse-ld=${CMAKE_CUSTOM_LINKER}) target_link_options(lammps PUBLIC -fuse-ld=${CMAKE_CUSTOM_LINKER})
endif() endif()
if(HAVE_LD_PATH_FLAG)
if("${CMAKE_CUSTOM_LINKER}" STREQUAL "mold")
target_link_options(lammps PUBLIC --ld-path=${HAVE_MOLD_LINKER_BIN})
elseif("${CMAKE_CUSTOM_LINKER}" STREQUAL "lld")
target_link_options(lammps PUBLIC --ld-path=${HAVE_LLD_LINKER_BIN})
elseif("${CMAKE_CUSTOM_LINKER}" STREQUAL "gold")
target_link_options(lammps PUBLIC --ld-path=${HAVE_GOLD_LINKER_BIN})
elseif("${CMAKE_CUSTOM_LINKER}" STREQUAL "bfd")
target_link_options(lammps PUBLIC --ld-path=${HAVE_BFD_LINKER_BIN})
endif()
endif()
endif() endif()
endif() endif()

11
cmake/presets/hip_amd.cmake
View File

@ -19,12 +19,19 @@ set(CMAKE_C_FLAGS_RELEASE "-O3 -DNDEBUG" CACHE STRING "" FORCE)
set(MPI_CXX "hipcc" CACHE STRING "" FORCE) set(MPI_CXX "hipcc" CACHE STRING "" FORCE)
set(MPI_CXX_COMPILER "mpicxx" CACHE STRING "" FORCE) set(MPI_CXX_COMPILER "mpicxx" CACHE STRING "" FORCE)
set(MPI_C "hipcc" CACHE STRING "" FORCE)
set(MPI_C_COMPILER "mpicc" CACHE STRING "" FORCE)
# change as needed. This is for Fedora Linux 41 and 42
set(_libomp_root "/usr/lib/clang/18")
# we need to explicitly specify the include dir, since hipcc will
# compile each file twice and doesn't find omp.h the second time
unset(HAVE_OMP_H_INCLUDE CACHE) unset(HAVE_OMP_H_INCLUDE CACHE)
set(OpenMP_C "hipcc" CACHE STRING "" FORCE) set(OpenMP_C "hipcc" CACHE STRING "" FORCE)
set(OpenMP_C_FLAGS "-fopenmp" CACHE STRING "" FORCE) set(OpenMP_C_FLAGS "-fopenmp=libomp -I${_libomp_root}/include" CACHE STRING "" FORCE)
set(OpenMP_C_LIB_NAMES "omp" CACHE STRING "" FORCE) set(OpenMP_C_LIB_NAMES "omp" CACHE STRING "" FORCE)
set(OpenMP_CXX "hipcc" CACHE STRING "" FORCE) set(OpenMP_CXX "hipcc" CACHE STRING "" FORCE)
set(OpenMP_CXX_FLAGS "-fopenmp" CACHE STRING "" FORCE) set(OpenMP_CXX_FLAGS "-fopenmp=libomp -I${_libomp_root}/include" CACHE STRING "" FORCE)
set(OpenMP_CXX_LIB_NAMES "omp" CACHE STRING "" FORCE) set(OpenMP_CXX_LIB_NAMES "omp" CACHE STRING "" FORCE)
set(OpenMP_omp_LIBRARY "libomp.so" CACHE PATH "" FORCE) set(OpenMP_omp_LIBRARY "libomp.so" CACHE PATH "" FORCE)

10
cmake/presets/kokkos-hip.cmake
View File

@ -1,8 +1,8 @@
# preset that enables KOKKOS and selects HIP compilation with OpenMP # preset that enables KOKKOS and selects HIP compilation withOUT OpenMP.
# enabled as well. Also sets some performance related compiler flags. # Kokkos OpenMP is not compatible with the second pass of hipcc.
set(PKG_KOKKOS ON CACHE BOOL "" FORCE) set(PKG_KOKKOS ON CACHE BOOL "" FORCE)
set(Kokkos_ENABLE_SERIAL ON CACHE BOOL "" FORCE) set(Kokkos_ENABLE_SERIAL ON CACHE BOOL "" FORCE)
set(Kokkos_ENABLE_OPENMP ON CACHE BOOL "" FORCE) set(Kokkos_ENABLE_OPENMP OFF CACHE BOOL "" FORCE)
set(Kokkos_ENABLE_CUDA OFF CACHE BOOL "" FORCE) set(Kokkos_ENABLE_CUDA OFF CACHE BOOL "" FORCE)
set(Kokkos_ENABLE_HIP ON CACHE BOOL "" FORCE) set(Kokkos_ENABLE_HIP ON CACHE BOOL "" FORCE)
set(Kokkos_ARCH_VEGA90A on CACHE BOOL "" FORCE) set(Kokkos_ARCH_VEGA90A on CACHE BOOL "" FORCE)
@ -11,11 +11,11 @@ set(BUILD_OMP ON CACHE BOOL "" FORCE)
set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -munsafe-fp-atomics" CACHE STRING "" FORCE) set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -munsafe-fp-atomics" CACHE STRING "" FORCE)
# If KSPACE is also enabled, use CUFFT for FFTs # If KSPACE is also enabled, use HIPFFT for FFTs
set(FFT_KOKKOS "HIPFFT" CACHE STRING "" FORCE) set(FFT_KOKKOS "HIPFFT" CACHE STRING "" FORCE)
# hide deprecation warnings temporarily for stable release # hide deprecation warnings temporarily for stable release
set(Kokkos_ENABLE_DEPRECATION_WARNINGS OFF CACHE BOOL "" FORCE) #set(Kokkos_ENABLE_DEPRECATION_WARNINGS OFF CACHE BOOL "" FORCE)
# these flags are needed to build with Cray MPICH on OLCF Crusher # these flags are needed to build with Cray MPICH on OLCF Crusher
#-D CMAKE_CXX_FLAGS="-I/${MPICH_DIR}/include" #-D CMAKE_CXX_FLAGS="-I/${MPICH_DIR}/include"

3
examples/COUPLE/plugin/CMakeLists.txt
View File

@ -28,9 +28,6 @@ if(MSVC)
endif() endif()
find_package(MPI REQUIRED COMPONENTS C) find_package(MPI REQUIRED COMPONENTS C)
# do not include the (obsolete) MPI C++ bindings which makes
# for leaner object files and avoids namespace conflicts
set(MPI_CXX_SKIP_MPICXX TRUE)
########################## ##########################

2
examples/COUPLE/simple/CMakeLists.txt
View File

@ -25,10 +25,10 @@ if(MSVC)
add_compile_definitions(_CRT_SECURE_NO_WARNINGS) add_compile_definitions(_CRT_SECURE_NO_WARNINGS)
endif() endif()
find_package(MPI QUIET)
# do not include the (obsolete) MPI C++ bindings which makes # do not include the (obsolete) MPI C++ bindings which makes
# for leaner object files and avoids namespace conflicts # for leaner object files and avoids namespace conflicts
set(MPI_CXX_SKIP_MPICXX TRUE) set(MPI_CXX_SKIP_MPICXX TRUE)
find_package(MPI QUIET COMPONENTS C CXX)
########################## ##########################

53
examples/plugins/LAMMPSInterfaceCXX.cmake
View File

@ -33,23 +33,19 @@ endif()
################################################################################ ################################################################################
# MPI configuration # MPI configuration
if(NOT CMAKE_CROSSCOMPILING) # do not include the (obsolete) MPI C++ bindings which makes
# for leaner object files and avoids namespace conflicts
set(MPI_CXX_SKIP_MPICXX TRUE) set(MPI_CXX_SKIP_MPICXX TRUE)
find_package(MPI QUIET) if(NOT CMAKE_CROSSCOMPILING)
find_package(MPI QUIET COMPONENTS CXX)
option(BUILD_MPI "Build MPI version" ${MPI_FOUND}) option(BUILD_MPI "Build MPI version" ${MPI_FOUND})
else() else()
option(BUILD_MPI "Build MPI version" OFF) option(BUILD_MPI "Build MPI version" OFF)
endif() endif()
if(BUILD_MPI) if(BUILD_MPI)
# do not include the (obsolete) MPI C++ bindings which makes
# for leaner object files and avoids namespace conflicts
set(MPI_CXX_SKIP_MPICXX TRUE)
# We use a non-standard procedure to cross-compile with MPI on Windows # We use a non-standard procedure to cross-compile with MPI on Windows
if((CMAKE_SYSTEM_NAME STREQUAL "Windows") AND CMAKE_CROSSCOMPILING) if((CMAKE_SYSTEM_NAME STREQUAL "Windows") AND CMAKE_CROSSCOMPILING)
# Download and configure MinGW compatible MPICH development files for Windows
option(USE_MSMPI "Use Microsoft's MS-MPI SDK instead of MPICH2-1.4.1" OFF)
if(USE_MSMPI)
message(STATUS "Downloading and configuring MS-MPI 10.1 for Windows cross-compilation") message(STATUS "Downloading and configuring MS-MPI 10.1 for Windows cross-compilation")
set(MPICH2_WIN64_DEVEL_URL "${LAMMPS_THIRDPARTY_URL}/msmpi-win64-devel.tar.gz" CACHE STRING "URL for MS-MPI (win64) tarball") set(MPICH2_WIN64_DEVEL_URL "${LAMMPS_THIRDPARTY_URL}/msmpi-win64-devel.tar.gz" CACHE STRING "URL for MS-MPI (win64) tarball")
set(MPICH2_WIN64_DEVEL_MD5 "86314daf1bffb809f1fcbefb8a547490" CACHE STRING "MD5 checksum of MS-MPI (win64) tarball") set(MPICH2_WIN64_DEVEL_MD5 "86314daf1bffb809f1fcbefb8a547490" CACHE STRING "MD5 checksum of MS-MPI (win64) tarball")
@ -73,50 +69,13 @@ if(BUILD_MPI)
set_target_properties(MPI::MPI_CXX PROPERTIES set_target_properties(MPI::MPI_CXX PROPERTIES
IMPORTED_LOCATION "${SOURCE_DIR}/lib/libmsmpi.a" IMPORTED_LOCATION "${SOURCE_DIR}/lib/libmsmpi.a"
INTERFACE_INCLUDE_DIRECTORIES "${SOURCE_DIR}/include" INTERFACE_INCLUDE_DIRECTORIES "${SOURCE_DIR}/include"
INTERFACE_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX") INTERFACE_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX=1")
add_dependencies(MPI::MPI_CXX mpi4win_build) add_dependencies(MPI::MPI_CXX mpi4win_build)
# set variables for status reporting at the end of CMake run # set variables for status reporting at the end of CMake run
set(MPI_CXX_INCLUDE_PATH "${SOURCE_DIR}/include") set(MPI_CXX_INCLUDE_PATH "${SOURCE_DIR}/include")
set(MPI_CXX_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX") set(MPI_CXX_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX=1")
set(MPI_CXX_LIBRARIES "${SOURCE_DIR}/lib/libmsmpi.a") set(MPI_CXX_LIBRARIES "${SOURCE_DIR}/lib/libmsmpi.a")
else()
# Download and configure custom MPICH files for Windows
message(STATUS "Downloading and configuring MPICH-1.4.1 for Windows")
set(MPICH2_WIN64_DEVEL_URL "${LAMMPS_THIRDPARTY_URL}/mpich2-win64-devel.tar.gz" CACHE STRING "URL for MPICH2 (win64) tarball")
set(MPICH2_WIN64_DEVEL_MD5 "4939fdb59d13182fd5dd65211e469f14" CACHE STRING "MD5 checksum of MPICH2 (win64) tarball")
mark_as_advanced(MPICH2_WIN64_DEVEL_URL)
mark_as_advanced(MPICH2_WIN64_DEVEL_MD5)
include(ExternalProject)
if(CMAKE_SYSTEM_PROCESSOR STREQUAL "x86_64")
ExternalProject_Add(mpi4win_build
URL ${MPICH2_WIN64_DEVEL_URL}
URL_MD5 ${MPICH2_WIN64_DEVEL_MD5}
CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND ""
BUILD_BYPRODUCTS <SOURCE_DIR>/lib/libmpi.a)
else()
ExternalProject_Add(mpi4win_build
URL ${MPICH2_WIN32_DEVEL_URL}
URL_MD5 ${MPICH2_WIN32_DEVEL_MD5}
CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND ""
BUILD_BYPRODUCTS <SOURCE_DIR>/lib/libmpi.a)
endif()
ExternalProject_get_property(mpi4win_build SOURCE_DIR)
file(MAKE_DIRECTORY "${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)
# set variables for status reporting at the end of CMake run
set(MPI_CXX_INCLUDE_PATH "${SOURCE_DIR}/include")
set(MPI_CXX_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX")
set(MPI_CXX_LIBRARIES "${SOURCE_DIR}/lib/libmpi.a")
endif()
else() else()
find_package(MPI REQUIRED) find_package(MPI REQUIRED)
option(LAMMPS_LONGLONG_TO_LONG "Workaround if your system or MPI version does not recognize 'long long' data types" OFF) option(LAMMPS_LONGLONG_TO_LONG "Workaround if your system or MPI version does not recognize 'long long' data types" OFF)

12
unittest/c-library/CMakeLists.txt
View File

@ -31,28 +31,28 @@ target_compile_definitions(test_library_scatter_gather PRIVATE -DTEST_INPUT_FOLD
add_test(NAME LibraryScatterGather COMMAND test_library_scatter_gather) add_test(NAME LibraryScatterGather COMMAND test_library_scatter_gather)
set_tests_properties(LibraryScatterGather PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}") set_tests_properties(LibraryScatterGather PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}")
set(TEST_CONFIG_DEFS "-DTEST_INPUT_FOLDER=${CMAKE_CURRENT_SOURCE_DIR};-DLAMMPS_${LAMMPS_SIZES}") set(TEST_CONFIG_DEFS "TEST_INPUT_FOLDER=${CMAKE_CURRENT_SOURCE_DIR};LAMMPS_${LAMMPS_SIZES}")
set(PKG_COUNT 0) set(PKG_COUNT 0)
foreach(PKG ${STANDARD_PACKAGES} ${EXTRA_PACKAGES} ${SUFFIX_PACKAGES}) foreach(PKG ${STANDARD_PACKAGES} ${EXTRA_PACKAGES} ${SUFFIX_PACKAGES})
if(PKG_${PKG}) if(PKG_${PKG})
MATH(EXPR PKG_COUNT "${PKG_COUNT}+1") MATH(EXPR PKG_COUNT "${PKG_COUNT}+1")
endif() endif()
endforeach() endforeach()
list(APPEND TEST_CONFIG_DEFS -DNUM_LAMMPS_PACKAGES=${PKG_COUNT}) list(APPEND TEST_CONFIG_DEFS NUM_LAMMPS_PACKAGES=${PKG_COUNT})
if(PKG_MANYBODY) if(PKG_MANYBODY)
set(HAS_MANYBODY 1) set(HAS_MANYBODY 1)
else() else()
set(HAS_MANYBODY 0) set(HAS_MANYBODY 0)
endif() endif()
list(APPEND TEST_CONFIG_DEFS -DLAMMPS_HAS_MANYBODY=${HAS_MANYBODY}) list(APPEND TEST_CONFIG_DEFS LAMMPS_HAS_MANYBODY=${HAS_MANYBODY})
if(BUILD_MPI) if(BUILD_MPI)
set(HAS_MPI 1) set(HAS_MPI 1)
else() else()
set(HAS_MPI 0) set(HAS_MPI 0)
endif() endif()
list(APPEND TEST_CONFIG_DEFS -DLAMMPS_HAS_MPI=${HAS_MPI}) list(APPEND TEST_CONFIG_DEFS LAMMPS_HAS_MPI=${HAS_MPI})
foreach(WITH "JPEG" "PNG" "GZIP" "FFMPEG") foreach(WITH "JPEG" "PNG" "GZIP" "FFMPEG")
if(WITH_${WITH}) if(WITH_${WITH})
@ -60,7 +60,7 @@ foreach(WITH "JPEG" "PNG" "GZIP" "FFMPEG")
else() else()
set(HAS_${WITH} 0) set(HAS_${WITH} 0)
endif() endif()
list(APPEND TEST_CONFIG_DEFS -DLAMMPS_HAS_${WITH}=${HAS_${WITH}}) list(APPEND TEST_CONFIG_DEFS LAMMPS_HAS_${WITH}=${HAS_${WITH}})
endforeach() endforeach()
add_executable(test_library_config test_library_config.cpp test_main.cpp) add_executable(test_library_config test_library_config.cpp test_main.cpp)
@ -70,7 +70,7 @@ add_test(NAME LibraryConfig COMMAND test_library_config)
add_executable(test_library_mpi test_library_mpi.cpp) add_executable(test_library_mpi test_library_mpi.cpp)
target_link_libraries(test_library_mpi PRIVATE lammps GTest::GMock) target_link_libraries(test_library_mpi PRIVATE lammps GTest::GMock)
target_compile_definitions(test_library_mpi PRIVATE ${TEST_CONFIG_DEFS}) target_compile_definitions(test_library_mpi PRIVATE "${TEST_CONFIG_DEFS};MPICH_SKIP_MPICXX=1;OMPI_SKIP_MPICXX=1")
add_mpi_test(NAME LibraryMPI NUM_PROCS 4 COMMAND $<TARGET_FILE:test_library_mpi>) add_mpi_test(NAME LibraryMPI NUM_PROCS 4 COMMAND $<TARGET_FILE:test_library_mpi>)
# simple run tests for coupling to the LAMMPS library # simple run tests for coupling to the LAMMPS library