forked from lijiext/lammps
Merge branch 'refactor-user-intel-cmake' into collected-small-changes
This commit is contained in:
Axel Kohlmeyer
commit
a7bb772db7
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@ -322,7 +322,7 @@ pkg_depends(USER-SCAFACOS MPI)
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find_package(OpenMP QUIET)
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option(BUILD_OMP "Build with OpenMP support" ${OpenMP_FOUND})
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if(BUILD_OMP OR PKG_KOKKOS OR PKG_USER-INTEL)
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if(BUILD_OMP)
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find_package(OpenMP REQUIRED)
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set (CMAKE_C_FLAGS "${CMAKE_C_FLAGS} ${OpenMP_C_FLAGS}")
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set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${OpenMP_CXX_FLAGS}")
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@ -947,7 +947,7 @@ if(PKG_USER-OMP)
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# detects styles which have USER-OMP version
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RegisterStylesExt(${USER-OMP_SOURCES_DIR} omp OMP_SOURCES)
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RegisterFixStyle("${USER-OMP_SOURCES_DIR}/fix_omp.h")
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RegisterFixStyle(${USER-OMP_SOURCES_DIR}/fix_omp.h)
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get_property(USER-OMP_SOURCES GLOBAL PROPERTY OMP_SOURCES)
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@ -1060,37 +1060,72 @@ if(PKG_OPT)
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endif()
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if(PKG_USER-INTEL)
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find_package(TBB REQUIRED)
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find_package(MKL REQUIRED)
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add_definitions(-DLMP_USER_INTEL)
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if(NOT CMAKE_CXX_COMPILER_ID STREQUAL "Intel")
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message(FATAL_ERROR "USER-INTEL is only useful together with intel compiler")
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endif()
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set(INTEL_ARCH "cpu" CACHE STRING "Architectures used by USER-INTEL (cpu or knl)")
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set(INTEL_ARCH_VALUES cpu knl)
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set_property(CACHE INTEL_ARCH PROPERTY STRINGS ${INTEL_ARCH_VALUES})
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validate_option(INTEL_ARCH INTEL_ARCH_VALUES)
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string(TOUPPER ${INTEL_ARCH} INTEL_ARCH)
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if(CMAKE_CXX_COMPILER_VERSION VERSION_LESS 16)
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message(FATAL_ERROR "USER-INTEL needs at least a 2016 intel compiler, found ${CMAKE_CXX_COMPILER_VERSION}")
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endif()
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if(NOT BUILD_OMP)
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message(FATAL_ERROR "USER-INTEL requires OpenMP")
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endif()
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if(NOT ${LAMMPS_MEMALIGN} STREQUAL "64")
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message(FATAL_ERROR "USER-INTEL is only useful with LAMMPS_MEMALIGN=64")
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endif()
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set(INTEL_ARCH "cpu" CACHE STRING "Architectures used by USER-INTEL (cpu or knl)")
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set(INTEL_ARCH_VALUES cpu knl)
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set_property(CACHE INTEL_ARCH PROPERTY STRINGS ${INTEL_ARCH_VALUES})
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validate_option(INTEL_ARCH INTEL_ARCH_VALUES)
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string(TOUPPER ${INTEL_ARCH} INTEL_ARCH)
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if(INTEL_ARCH STREQUAL "KNL")
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set(CMAKE_EXE_LINKER_FLAGS "${CMAKE_EXE_LINKER_FLAGS} -xHost -qopenmp -qoffload")
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set(MIC_OPTIONS "-qoffload-option,mic,compiler,\"-fp-model fast=2 -mGLOB_default_function_attrs=\\\"gather_scatter_loop_unroll=4\\\"\"")
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add_compile_options(-xMIC-AVX512 -qoffload -fno-alias -ansi-alias -restrict -qoverride-limits ${MIC_OPTIONS})
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add_definitions(-DLMP_INTEL_OFFLOAD)
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# add_definitions(-DLMP_INTEL_USELRT)
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find_package(Threads QUIET)
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if(Threads_FOUND)
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set(INTEL_LRT_MODE "threads" CACHE STRING "Long-range threads mode (none, threads, or c++11)")
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else()
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set(INTEL_LRT_MODE "none" CACHE STRING "Long-range threads mode (none, threads, or c++11)")
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endif()
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set(INTEL_LRT_VALUES none threads c++11)
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set_property(CACHE INTEL_LRT_MODE PROPERTY STRINGS ${INTEL_LRT_VALUES})
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validate_option(INTEL_LRT_MODE INTEL_LRT_VALUES)
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string(TOUPPER ${INTEL_LRT_MODE} INTEL_LRT_MODE)
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if(INTEL_LRT_MODE STREQUAL "THREADS")
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if(Threads_FOUND)
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add_definitions(-DLMP_INTEL_USELRT)
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list(APPEND LAMMPS_LINK_LIBS ${CMAKE_THREAD_LIBS_INIT})
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else()
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message(FATAL_ERROR "Must have working threads library for Long-range thread support")
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endif()
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endif()
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if(INTEL_LRT_MODE STREQUAL "C++11")
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add_definitions(-DLMP_INTEL_USERLRT -DLMP_INTEL_LRT11)
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endif()
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if(CMAKE_CXX_COMPILER_ID STREQUAL "Intel")
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if(CMAKE_CXX_COMPILER_VERSION VERSION_LESS 16)
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message(FATAL_ERROR "USER-INTEL needs at least a 2016 Intel compiler, found ${CMAKE_CXX_COMPILER_VERSION}")
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endif()
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else()
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message(WARNING "USER-INTEL gives best performance with Intel compilers")
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endif()
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find_package(TBB QUIET)
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if(TBB_FOUND)
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list(APPEND LAMMPS_LINK_LIBS ${TBB_MALLOC_LIBRARIES})
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else()
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add_definitions(-DLMP_INTEL_NO_TBB)
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endif()
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find_package(MKL QUIET)
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if(MKL_FOUND)
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add_definitions(-DLMP_USE_MKL_RNG)
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list(APPEND LAMMPS_LINK_LIBS ${MKL_LIBRARIES})
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endif()
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if((NOT ${LAMMPS_MEMALIGN} STREQUAL "64") AND (NOT ${LAMMPS_MEMALIGN} STREQUAL "128") AND (NOT ${LAMMPS_MEMALIGN} STREQUAL "256"))
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message(FATAL_ERROR "USER-INTEL only supports memory alignment of 64, 128 or 256")
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endif()
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if(INTEL_ARCH STREQUAL "KNL")
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if(NOT CMAKE_CXX_COMPILER_ID STREQUAL "Intel")
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message(FATAL_ERROR "Must use Intel compiler with USER-INTEL for KNL architecture")
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endif()
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set(CMAKE_EXE_LINKER_FLAGS "${CMAKE_EXE_LINKER_FLAGS} -xHost -qopenmp -qoffload")
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set(MIC_OPTIONS "-qoffload-option,mic,compiler,\"-fp-model fast=2 -mGLOB_default_function_attrs=\\\"gather_scatter_loop_unroll=4\\\"\"")
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add_compile_options(-xMIC-AVX512 -qoffload -fno-alias -ansi-alias -restrict -qoverride-limits ${MIC_OPTIONS})
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add_definitions(-DLMP_INTEL_OFFLOAD)
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else()
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if(CMAKE_CXX_COMPILER_ID STREQUAL "Intel")
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if(CMAKE_CXX_COMPILER_VERSION VERSION_EQUAL 17.3 OR CMAKE_CXX_COMPILER_VERSION VERSION_EQUAL 17.4)
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set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -xCOMMON-AVX512")
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else()
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@ -1103,33 +1138,33 @@ if(PKG_USER-INTEL)
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add_compile_options(${_FLAG})
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endif()
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endforeach()
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else()
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add_compile_options(-O3 -ffast-math)
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endif()
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endif()
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add_definitions(-DLMP_INTEL_USELRT -DLMP_USE_MKL_RNG)
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# collect sources
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set(USER-INTEL_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/USER-INTEL)
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set(USER-INTEL_SOURCES ${USER-INTEL_SOURCES_DIR}/fix_intel.cpp
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${USER-INTEL_SOURCES_DIR}/fix_nh_intel.cpp
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${USER-INTEL_SOURCES_DIR}/intel_buffers.cpp
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${USER-INTEL_SOURCES_DIR}/nbin_intel.cpp
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${USER-INTEL_SOURCES_DIR}/npair_intel.cpp
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${USER-INTEL_SOURCES_DIR}/verlet_lrt_intel.cpp)
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list(APPEND LAMMPS_LINK_LIBS ${TBB_MALLOC_LIBRARIES} ${MKL_LIBRARIES})
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set_property(GLOBAL PROPERTY "USER-INTEL_SOURCES" "${USER-INTEL_SOURCES}")
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set(USER-INTEL_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/USER-INTEL)
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set(USER-INTEL_SOURCES ${USER-INTEL_SOURCES_DIR}/intel_preprocess.h
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${USER-INTEL_SOURCES_DIR}/intel_buffers.h
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${USER-INTEL_SOURCES_DIR}/intel_buffers.cpp
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${USER-INTEL_SOURCES_DIR}/math_extra_intel.h
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${USER-INTEL_SOURCES_DIR}/nbin_intel.h
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${USER-INTEL_SOURCES_DIR}/nbin_intel.cpp
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${USER-INTEL_SOURCES_DIR}/npair_intel.h
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${USER-INTEL_SOURCES_DIR}/npair_intel.cpp
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${USER-INTEL_SOURCES_DIR}/intel_simd.h
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${USER-INTEL_SOURCES_DIR}/intel_intrinsics.h)
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# detect styles which have a USER-INTEL version
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RegisterStylesExt(${USER-INTEL_SOURCES_DIR} intel USER-INTEL_SOURCES)
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RegisterNBinStyle(${USER-INTEL_SOURCES_DIR}/nbin_intel.h)
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RegisterNPairStyle(${USER-INTEL_SOURCES_DIR}/npair_intel.h)
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RegisterFixStyle(${USER-INTEL_SOURCES_DIR}/fix_intel.h)
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RegisterIntegrateStyle(${USER-INTEL_SOURCES_DIR}/verlet_lrt_intel.h)
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set_property(GLOBAL PROPERTY "USER-INTEL_SOURCES" "${USER-INTEL_SOURCES}")
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get_property(USER-INTEL_SOURCES GLOBAL PROPERTY USER-INTEL_SOURCES)
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# detects styles which have USER-INTEL version
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RegisterStylesExt(${USER-INTEL_SOURCES_DIR} opt USER-INTEL_SOURCES)
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get_property(USER-INTEL_SOURCES GLOBAL PROPERTY USER-INTEL_SOURCES)
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list(APPEND LIB_SOURCES ${USER-INTEL_SOURCES})
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include_directories(${USER-INTEL_SOURCES_DIR})
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list(APPEND LIB_SOURCES ${USER-INTEL_SOURCES})
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include_directories(${USER-INTEL_SOURCES_DIR})
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endif()
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if(PKG_GPU)
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@ -91,6 +91,10 @@ function(RegisterFixStyle path)
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AddStyleHeader(${path} FIX)
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endfunction(RegisterFixStyle)
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function(RegisterIntegrateStyle path)
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AddStyleHeader(${path} INTEGRATE)
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endfunction(RegisterIntegrateStyle)
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function(RegisterStyles search_path)
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FindStyleHeaders(${search_path} ANGLE_CLASS angle_ ANGLE ) # angle ) # force
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FindStyleHeaders(${search_path} ATOM_CLASS atom_vec_ ATOM_VEC ) # atom ) # atom atom_vec_hybrid
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