Merge branch 'master' into remove-txt-files (ec381964) · Commits · 郑智淋 / lammps

cmake/CMakeLists.txt

+16 −0

Original line number	Diff line number	Diff line
		@@ -739,4 +739,20 @@ if(PKG_KSPACE)
		else()
		message(STATUS "Using double precision FFTs")
		endif()
		if(FFT_FFTW_THREADS)
		message(STATUS "Using threaded FFTs")
		else()
		message(STATUS "Using non-threaded FFTs")
		endif()
		if(PKG_KOKKOS)
		if(KOKKOS_ENABLE_CUDA)
		if (${FFT} STREQUAL "KISS")
		message(STATUS "Kokkos FFT: KISS")
		else()
		message(STATUS "Kokkos FFT: cuFFT")
		endif()
		else()
		message(STATUS "Kokkos FFT: ${FFT}")
		endif()
		endif()
		endif()

+9 −7

Original line number	Diff line number	Diff line
		# - Find fftw3
		# Find the native FFTW3 headers and libraries.
		# Find the native double precision FFTW3 headers and libraries.
		#
		# FFTW3_INCLUDE_DIRS - where to find fftw3.h, etc.
		# FFTW3_LIBRARIES - List of libraries when using fftw3.
		# FFTW3_OMP_LIBRARIES - List of libraries when using fftw3.
		# FFTW3_FOUND - True if fftw3 found.
		#

		@@ -10,11 +11,12 @@ find_package(PkgConfig)

		pkg_check_modules(PC_FFTW3 fftw3)
		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_LIBRARIES ${FFTW3_LIBRARY})
		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
		@@ -22,4 +24,4 @@ include(FindPackageHandleStandardArgs)

		find_package_handle_standard_args(FFTW3 DEFAULT_MSG FFTW3_LIBRARY FFTW3_INCLUDE_DIR)

		mark_as_advanced(FFTW3_INCLUDE_DIR FFTW3_LIBRARY )
		mark_as_advanced(FFTW3_INCLUDE_DIR FFTW3_LIBRARY FFTW3_OMP_LIBRARY)

+6 −5

Original line number	Diff line number	Diff line
		# - Find fftw3f
		# Find the native FFTW3F headers and libraries.
		# Find the native single precision FFTW3 headers and libraries.
		#
		# FFTW3F_INCLUDE_DIRS - where to find fftw3f.h, etc.
		# FFTW3F_LIBRARIES - List of libraries when using fftw3f.
		# FFTW3F_OMP_LIBRARIES - List of libraries when using fftw3.
		# FFTW3F_FOUND - True if fftw3f found.
		#

		@@ -10,11 +10,12 @@ find_package(PkgConfig)

		pkg_check_modules(PC_FFTW3F fftw3f)
		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_LIBRARIES ${FFTW3F_LIBRARY})
		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

+10 −2

Original line number	Diff line number	Diff line
		@@ -39,7 +39,15 @@ if(PKG_KOKKOS)
		${KOKKOS_PKG_SOURCES_DIR}/modify_kokkos.cpp)

		if(PKG_KSPACE)
		list(APPEND KOKKOS_PKG_SOURCES ${KOKKOS_PKG_SOURCES_DIR}/gridcomm_kokkos.cpp)
		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}")

+14 −0

Original line number	Diff line number	Diff line
		@@ -21,6 +21,20 @@ if(PKG_KSPACE)
		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 FFT 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)