Unverified Commit 7d71d5bf authored by Axel Kohlmeyer's avatar Axel Kohlmeyer Committed by GitHub
Browse files

Merge pull request #1981 from akohlmey/simplify_build_choices 

Simplify choices for building LAMMPS and add some howtos for CMake and getting stack traces
parents 8a0ed69e b8b1e60b

cmake/CMakeLists.txt

+57 −86
Original line number Diff line number Diff line
@@ -81,51 +81,29 @@ endif() 
########################################################################

# User input options                                                   #

########################################################################

option(BUILD_EXE "Build lmp binary" ON)

if(BUILD_EXE)

set(LAMMPS_MACHINE "" CACHE STRING "Suffix to append to lmp binary (WON'T enable any features automatically")

mark_as_advanced(LAMMPS_MACHINE)

if(LAMMPS_MACHINE)

  set(LAMMPS_MACHINE "_${LAMMPS_MACHINE}")

endif()

set(LAMMPS_BINARY lmp${LAMMPS_MACHINE})

endif()



option(BUILD_LIB "Build LAMMPS library" OFF)

if(BUILD_LIB)

option(BUILD_SHARED_LIBS "Build shared library" OFF)

if(BUILD_SHARED_LIBS) # for all pkg libs, mpi_stubs and linalg

  set(CMAKE_POSITION_INDEPENDENT_CODE ON)

endif()

  set(LAMMPS_LIB_SUFFIX "" CACHE STRING "Suffix to append to liblammps and pkg-config file")

  mark_as_advanced(LAMMPS_LIB_SUFFIX)

  if(LAMMPS_LIB_SUFFIX)

    set(LAMMPS_LIB_SUFFIX "_${LAMMPS_LIB_SUFFIX}")

  endif()

endif()



option(BUILD_TOOLS "Build and install LAMMPS tools (msi2lmp, binary2txt, chain)" OFF)



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)
@@ -185,10 +163,10 @@ else() 
  enable_language(C)

  file(GLOB MPI_SOURCES ${LAMMPS_SOURCE_DIR}/STUBS/mpi.c)

  add_library(mpi_stubs STATIC ${MPI_SOURCES})

  if(BUILD_LIB AND NOT BUILD_SHARED_LIBS)

  if(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})

  set_target_properties(mpi_stubs PROPERTIES OUTPUT_NAME lammps_mpi_stubs${LAMMPS_MACHINE})

  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)
@@ -274,10 +252,10 @@ 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)

    if(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_target_properties(linalg PROPERTIES OUTPUT_NAME lammps_linalg${LAMMPS_MACHINE})

    set(BLAS_LIBRARIES "$<TARGET_FILE:linalg>")

    set(LAPACK_LIBRARIES "$<TARGET_FILE:linalg>")

  else()
@@ -435,10 +413,10 @@ foreach(SIMPLE_LIB POEMS USER-ATC USER-AWPMD USER-H5MD) 
      ${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/[^.]*.c

      ${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/[^.]*.cpp)

    add_library(${PKG_LIB} STATIC ${${PKG_LIB}_SOURCES})

    if(BUILD_LIB AND NOT BUILD_SHARED_LIBS)

    if(NOT BUILD_SHARED_LIBS)

      install(TARGETS ${PKG_LIB} EXPORT LAMMPS_Targets LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})

    endif()

    set_target_properties(${PKG_LIB} PROPERTIES OUTPUT_NAME lammps_${PKG_LIB}${LAMMPS_LIB_SUFFIX})

    set_target_properties(${PKG_LIB} PROPERTIES OUTPUT_NAME lammps_${PKG_LIB}${LAMMPS_MACHINE})

    target_link_libraries(lammps PRIVATE ${PKG_LIB})

    if(PKG_LIB STREQUAL awpmd)

      target_include_directories(awpmd PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/awpmd/systems/interact ${LAMMPS_LIB_SOURCE_DIR}/awpmd/ivutils/include)
@@ -535,7 +513,6 @@ list (FIND LANGUAGES "Fortran" _index) 
if (${_index} GREATER -1)

  target_link_libraries(lammps PRIVATE ${CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES})

endif()

if(BUILD_LIB)

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)
@@ -543,7 +520,7 @@ if(BUILD_LIB) 
  list(APPEND LAMMPS_CXX_HEADERS exceptions.h)

endif()



  set_target_properties(lammps PROPERTIES OUTPUT_NAME lammps${LAMMPS_LIB_SUFFIX})

set_target_properties(lammps PROPERTIES OUTPUT_NAME lammps${LAMMPS_MACHINE})

set_target_properties(lammps PROPERTIES SOVERSION ${SOVERSION})

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}>)
@@ -561,18 +538,14 @@ if(BUILD_LIB) 
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(pkgconfig/liblammps.pc.in ${CMAKE_CURRENT_BINARY_DIR}/liblammps${LAMMPS_MACHINE}.pc @ONLY)

install(FILES ${CMAKE_CURRENT_BINARY_DIR}/liblammps${LAMMPS_MACHINE}.pc DESTINATION ${CMAKE_INSTALL_LIBDIR}/pkgconfig)

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)

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)
@@ -623,7 +596,7 @@ install( 
# conventional build.  Only available, if a shared library is built.

# This is primarily for people that only want to use the Python wrapper.

###############################################################################

if(BUILD_LIB AND BUILD_SHARED_LIBS)

if(BUILD_SHARED_LIBS)

  if(CMAKE_VERSION VERSION_LESS 3.12)

    find_package(PythonInterp) # Deprecated since version 3.12

  else()
@@ -653,7 +626,7 @@ endif() 
# LAMMPS for package managers and with different prefix settings.

# This requires either a shared library or that the PYTHON package is included.

###############################################################################

if((BUILD_LIB AND BUILD_SHARED_LIBS) OR (PKG_PYTHON))

if(BUILD_SHARED_LIBS OR PKG_PYTHON)

  if(CMAKE_VERSION VERSION_LESS 3.12)

    find_package(PythonInterp) # Deprecated since version 3.12

  else()
@@ -713,9 +686,7 @@ if (${_index} GREATER -1) 
      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 "Executable linker flags: ${CMAKE_EXE_LINKER_FLAGS}")

endif()

cmake/Modules/Packages/GPU.cmake

+4 −6
Original line number Diff line number Diff line
@@ -38,7 +38,7 @@ if(GPU_API STREQUAL "CUDA") 
    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)")

  set(GPU_ARCH "sm_50" 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)
@@ -96,7 +96,6 @@ if(GPU_API STREQUAL "CUDA") 
  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})
@@ -113,7 +112,6 @@ if(GPU_API STREQUAL "CUDA") 
  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.
@@ -213,7 +211,7 @@ elseif(GPU_API STREQUAL "HIP") 
    set(HIP_ARCH "gfx906" CACHE STRING "HIP target architecture")

  elseif(HIP_PLATFORM STREQUAL "nvcc")

    find_package(CUDA REQUIRED)

    set(HIP_ARCH "sm_30" CACHE STRING "HIP primary CUDA architecture (e.g. sm_60)")

    set(HIP_ARCH "sm_50" CACHE STRING "HIP primary CUDA architecture (e.g. sm_60)")



    # 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
@@ -356,10 +354,10 @@ 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)

if(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})

set_target_properties(gpu PROPERTIES OUTPUT_NAME lammps_gpu${LAMMPS_MACHINE})

target_sources(lammps PRIVATE ${GPU_SOURCES})

target_include_directories(lammps PRIVATE ${GPU_SOURCES_DIR})

cmake/Modules/Packages/KIM.cmake

+1 −1
Original line number Diff line number Diff line
@@ -51,7 +51,7 @@ if(DOWNLOAD_KIM) 
    INTERFACE_INCLUDE_DIRECTORIES "${INSTALL_DIR}/include/kim-api")

  target_link_libraries(lammps PRIVATE LAMMPS::KIM)

  add_dependencies(LAMMPS::KIM kim_build)

  if(BUILD_LIB AND NOT BUILD_SHARED_LIBS)

  if(NOT BUILD_SHARED_LIBS)

    install(CODE "MESSAGE(FATAL_ERROR \"Installing liblammps with downloaded libraries is currently not supported.\")")

  endif()

else()

cmake/Modules/Packages/KOKKOS.cmake

+1 −1
Original line number Diff line number Diff line
@@ -35,7 +35,7 @@ if(DOWNLOAD_KOKKOS) 
    INTERFACE_LINK_LIBRARIES ${CMAKE_DL_LIBS})

  target_link_libraries(lammps PRIVATE LAMMPS::KOKKOS)

  add_dependencies(LAMMPS::KOKKOS kokkos_build)

  if(BUILD_LIB AND NOT BUILD_SHARED_LIBS)

  if(NOT BUILD_SHARED_LIBS)

    install(CODE "MESSAGE(FATAL_ERROR \"Installing liblammps with downloaded libraries is currently not supported.\")")

  endif()

elseif(EXTERNAL_KOKKOS)

cmake/Modules/Packages/LATTE.cmake

+1 −1
Original line number Diff line number Diff line
@@ -27,7 +27,7 @@ if(DOWNLOAD_LATTE) 
    INTERFACE_LINK_LIBRARIES "${LAPACK_LIBRARIES}")

  target_link_libraries(lammps PRIVATE LAMMPS::LATTE)

  add_dependencies(LAMMPS::LATTE latte_build)

  if(BUILD_LIB AND NOT BUILD_SHARED_LIBS)

  if(NOT BUILD_SHARED_LIBS)

    install(CODE "MESSAGE(FATAL_ERROR \"Installing liblammps with downloaded libraries is currently not supported.\")")

  endif()

else()

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