Unverified Commit 3bf4cd9c authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

major refactor of USER-INTEL support in CMake 

- decouple from USER-OMP
- decouple from OpenMP support
- make MKL and TBB optional
- support compilers other than Intel (but print warning about bad performance)
- expose Long-range thread support selection to CMake
- fix bugs and typos and add missing code, so that it actually compiles and includes all styles
parent 4d3c1785

cmake/CMakeLists.txt

+65 −26
Changes for cmake/CMakeLists.txt: 65 added lines, 26 removed lines.
Original line number Diff line number Diff line
@@ -944,7 +944,7 @@ if(PKG_USER-OMP) 


    # detects styles which have USER-OMP version

    RegisterStylesExt(${USER-OMP_SOURCES_DIR} omp OMP_SOURCES)

    RegisterFixStyle("${USER-OMP_SOURCES_DIR}/fix_omp.h")

    RegisterFixStyle(${USER-OMP_SOURCES_DIR}/fix_omp.h)



    get_property(USER-OMP_SOURCES GLOBAL PROPERTY OMP_SOURCES)
@@ -1057,33 +1057,72 @@ if(PKG_OPT) 
endif()



if(PKG_USER-INTEL)

    find_package(TBB REQUIRED)

    find_package(MKL REQUIRED)

  add_definitions(-DLMP_USER_INTEL)



    if(NOT CMAKE_CXX_COMPILER_ID STREQUAL "Intel")

      message(FATAL_ERROR "USER-INTEL is only useful together with intel compiler")

  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)



  #    add_definitions(-DLMP_INTEL_USELRT)

  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_USERLRT -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}")

      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)

  endif()



    if(NOT ${LAMMPS_MEMALIGN} STREQUAL "64")

        message(FATAL_ERROR "USER-INTEL is only useful with LAMMPS_MEMALIGN=64")

  find_package(MKL QUIET)

  if(MKL_FOUND)

    add_definitions(-DLMP_USE_MKL_RNG)

    list(APPEND LAMMPS_LINK_LIBS ${MKL_LIBRARIES})

  endif()



    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)

  if((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")

  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")

      if(CMAKE_CXX_COMPILER_VERSION VERSION_EQUAL 17.3 OR CMAKE_CXX_COMPILER_VERSION VERSION_EQUAL 17.4)

        set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -xCOMMON-AVX512")

      else()
@@ -1096,28 +1135,28 @@ if(PKG_USER-INTEL) 
          add_compile_options(${_FLAG})

        endif()

      endforeach()

    else()

      add_compile_options(-O3 -ffast-math)

    endif()

  endif()



    add_definitions(-DLMP_INTEL_USELRT -DLMP_USE_MKL_RNG)



    list(APPEND LAMMPS_LINK_LIBS ${TBB_MALLOC_LIBRARIES} ${MKL_LIBRARIES})



  # collect sources

  set(USER-INTEL_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/USER-INTEL)

    set(USER-INTEL_SOURCES ${USER-INTEL_SOURCES_DIR}/intel_preprocess.h

                           ${USER-INTEL_SOURCES_DIR}/intel_buffers.h

  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}/math_extra_intel.h

                           ${USER-INTEL_SOURCES_DIR}/nbin_intel.h

                         ${USER-INTEL_SOURCES_DIR}/nbin_intel.cpp

                           ${USER-INTEL_SOURCES_DIR}/npair_intel.h

                         ${USER-INTEL_SOURCES_DIR}/npair_intel.cpp

                           ${USER-INTEL_SOURCES_DIR}/intel_simd.h

                           ${USER-INTEL_SOURCES_DIR}/intel_intrinsics.h)

                         ${USER-INTEL_SOURCES_DIR}/verlet_lrt_intel.cpp)



  set_property(GLOBAL PROPERTY "USER-INTEL_SOURCES" "${USER-INTEL_SOURCES}")



    # detects styles which have USER-INTEL version

    RegisterStylesExt(${USER-INTEL_SOURCES_DIR} opt USER-INTEL_SOURCES)

  # 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)

  RegisterIntegrateStyle(${USER-INTEL_SOURCES_DIR}/verlet_lrt_intel.h)



  get_property(USER-INTEL_SOURCES GLOBAL PROPERTY USER-INTEL_SOURCES)

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