Merge branch 'master' into simplify_build_choices (74143a3d) · Commits · 郑智淋 / lammps

cmake/CMakeLists.txt

+15 −12

Original line number	Diff line number	Diff line
		@@ -64,9 +64,10 @@ if(${CMAKE_CXX_COMPILER_ID} STREQUAL "Clang")
		set(CMAKE_TUNE_DEFAULT "-ffast-math -march=native")
		endif()

		# we require C++11
		# we require C++11 without extensions
		set(CMAKE_CXX_STANDARD 11)
		set(CMAKE_CXX_STANDARD_REQUIRED ON)
		set(CMAKE_CXX_EXTENSIONS OFF)

		# GNU compiler specific features for testing
		if (${CMAKE_CXX_COMPILER_ID} STREQUAL "GNU")
		@@ -217,16 +218,7 @@ if(OpenMP_FOUND)
		endif()
		endif()

		# TODO: this is a temporary workaround until a better solution is found. AK 2019-05-30
		# GNU GCC 9.x uses settings incompatible with our use of 'default(none)' in OpenMP pragmas
		# where we assume older GCC semantics. For the time being, we disable OpenMP by default
		# for GCC 9.x and beyond. People may manually turn it on, but need to run the script
		# src/USER-OMP/hack_openmp_for_pgi_gcc9.sh on all sources to make it compatible with gcc 9.
		if ((CMAKE_CXX_COMPILER_ID STREQUAL "GNU") AND (CMAKE_CXX_COMPILER_VERSION VERSION_GREATER 8.99.9))
		option(BUILD_OMP "Build with OpenMP support" OFF)
		else()
		option(BUILD_OMP "Build with OpenMP support" ${BUILD_OMP_DEFAULT})
		endif()

		if(BUILD_OMP)
		find_package(OpenMP REQUIRED)
		@@ -234,6 +226,17 @@ if(BUILD_OMP)
		if(NOT HAVE_OMP_H_INCLUDE)
		message(FATAL_ERROR "Cannot find the 'omp.h' header file required for full OpenMP support")
		endif()

		if (((CMAKE_CXX_COMPILER_ID STREQUAL "GNU") AND (CMAKE_CXX_COMPILER_VERSION VERSION_GREATER 8.99.9)) OR
		((CMAKE_CXX_COMPILER_ID STREQUAL "Clang") AND (CMAKE_CXX_COMPILER_VERSION VERSION_GREATER 9.99.9)) OR
		((CMAKE_CXX_COMPILER_ID STREQUAL "Intel") AND (CMAKE_CXX_COMPILER_VERSION VERSION_GREATER 18.99.9))
		)
		# GCC 9.x and later plus Clang 10.x and later implement strict OpenMP 4.0 semantics for consts.
		# Intel 18.0 was tested to support both, so we switch to OpenMP 4+ from 19.x onward to be safe.
		target_compile_definitions(lammps PRIVATE -DLAMMPS_OMP_COMPAT=4)
		else()
		target_compile_definitions(lammps PRIVATE -DLAMMPS_OMP_COMPAT=3)
		endif()
		target_link_libraries(lammps PRIVATE OpenMP::OpenMP_CXX)
		endif()

		@@ -732,7 +735,7 @@ if(PKG_KSPACE)
		message(STATUS "Using non-threaded FFTs")
		endif()
		if(PKG_KOKKOS)
		if(KOKKOS_ENABLE_CUDA)
		if(Kokkos_ENABLE_CUDA)
		if (${FFT} STREQUAL "KISS")
		message(STATUS "Kokkos FFT: KISS")
		else()

cmake/Modules/Packages/KOKKOS.cmake

+14 −1

Original line number	Diff line number	Diff line
		########################################################################
		# consistency checks and Kokkos options/settings required by LAMMPS
		if(Kokkos_ENABLE_CUDA)
		message(STATUS "KOKKOS: Enabling CUDA LAMBDA function support")
		set(Kokkos_ENABLE_CUDA_LAMBDA ON CACHE BOOL "" FORCE)
		endif()
		# Adding OpenMP compiler flags without the checks done for
		# BUILD_OMP can result in compile failures. Enforce consistency.
		if(Kokkos_ENABLE_OPENMP AND NOT BUILD_OMP)
		message(FATAL_ERROR "Must enable BUILD_OMP with Kokkos_ENABLE_OPENMP")
		endif()
		########################################################################

		option(EXTERNAL_KOKKOS "Build against external kokkos library" OFF)
		option(DOWNLOAD_KOKKOS "Download the KOKKOS library instead of using the bundled one" OFF)
		if(DOWNLOAD_KOKKOS)
		@@ -67,7 +80,7 @@ if(PKG_KSPACE)
		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(Kokkos_ENABLE_CUDA)
		if(NOT ${FFT} STREQUAL "KISS")
		target_compile_definitions(lammps PRIVATE -DFFT_CUFFT)
		target_link_libraries(lammps PRIVATE cufft)

cmake/README.md

+10 −0

Original line number	Diff line number	Diff line
		@@ -264,6 +264,16 @@ cmake -C ../cmake/presets/all_on.cmake -C ../cmake/presets/nolib.cmake -D PKG_GP
		</dl>
		</td>
		</tr>
		<tr>
		<td><code>LAMMPS_OMP_COMPAT</code></td>
		<td>Workaround for backwards-incompatible changes regarding predetermined sharing modes in OpenMP 4.x. A value of 3 or 4 should be used, reflecting the version of the OpenMP spec that is implemented by the compiler.</td>
		<td>
		<dl>
		<dt><code>3</code> (default except for known OMP 4.0 compilers)</dt>
		<dt><code>4</code></dt>
		</dl>
		</td>
		</tr>
		<tr>
		<td><code>LAMMPS_MEMALIGN</code></td>
		<td>controls the alignment of blocks of memory allocated by LAMMPS</td>

cmake/presets/kokkos-cuda.cmake

0 → 100644

+11 −0

Original line number	Diff line number	Diff line
		# preset that enables KOKKOS and selects CUDA compilation with OpenMP
		# enabled as well. This preselects CC 5.0 as default GPU arch, since
		# that is compatible with all higher CC, but not the default CC 3.5
		set(PKG_KOKKOS ON CACHE BOOL "" FORCE)
		set(Kokkos_ENABLE_SERIAL ON CACHE BOOL "" FORCE)
		set(Kokkos_ENABLE_OPENMP ON CACHE BOOL "" FORCE)
		set(Kokkos_ENABLE_CUDA ON CACHE BOOL "" FORCE)
		set(Kokkos_ARCH_MAXWELL50 on CACHE BOOL "" FORCE)
		set(BUILD_OMP ON CACHE BOOL "" FORCE)
		get_filename_component(NVCC_WRAPPER_CMD ${CMAKE_CURRENT_SOURCE_DIR}/../lib/kokkos/bin/nvcc_wrapper ABSOLUTE)
		set(CMAKE_CXX_COMPILER ${NVCC_WRAPPER_CMD} CACHE FILEPATH "" FORCE)

cmake/presets/kokkos-openmp.cmake

0 → 100644

+6 −0

Original line number	Diff line number	Diff line
		# preset that enables KOKKOS and selects OpenMP (only) compilation
		set(PKG_KOKKOS ON CACHE BOOL "" FORCE)
		set(Kokkos_ENABLE_SERIAL ON CACHE BOOL "" FORCE)
		set(Kokkos_ENABLE_OPENMP ON CACHE BOOL "" FORCE)
		set(Kokkos_ENABLE_CUDA OFF CACHE BOOL "" FORCE)
		set(BUILD_OMP ON CACHE BOOL "" FORCE)

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