Merge remote-tracking branch 'github/master' into add-ECO-DF (bb5b931d) · Commits · 郑智淋 / lammps

cmake/CMakeLists.txt

+6 −0

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		@@ -32,6 +32,12 @@ endif()
		# Cmake modules/macros are in a subdirectory to keep this file cleaner
		set(CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/Modules)

		# make sure LIBRARY_PATH is set if environment variable is set
		if (DEFINED ENV{LIBRARY_PATH})
		list(APPEND CMAKE_LIBRARY_PATH "$ENV{LIBRARY_PATH}")
		message(STATUS "Appending $ENV{LIBRARY_PATH} to CMAKE_LIBRARY_PATH: ${CMAKE_LIBRARY_PATH}")
		endif()

		include(LAMMPSUtils)

		get_lammps_version(${LAMMPS_SOURCE_DIR}/version.h PROJECT_VERSION)

+12 −1

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		@@ -40,6 +40,17 @@ if(GPU_API STREQUAL "CUDA")

		set(GPU_ARCH "sm_50" CACHE STRING "LAMMPS GPU CUDA SM primary architecture (e.g. sm_60)")

		# ensure that no *cubin.h files exist from a compile in the lib/gpu folder
		file(GLOB GPU_LIB_OLD_CUBIN_HEADERS ${LAMMPS_LIB_SOURCE_DIR}/gpu/*_cubin.h)
		if (GPU_LIB_OLD_CUBIN_HEADERS)
		message(FATAL_ERROR "########################################################################\n"
		"Found file(s) generated by the make-based build system in lib/gpu\n"
		"Please run\n"
		" make -C ${LAMMPS_LIB_SOURCE_DIR}/gpu -f Makefile.serial clean\n"
		"to remove\n"
		"########################################################################")
		endif()

		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)

		@@ -79,7 +90,7 @@ if(GPU_API STREQUAL "CUDA")
		string(APPEND GPU_CUDA_GENCODE "-gencode arch=compute_75,code=[sm_75,compute_75] ")
		endif()

		cuda_compile_fatbin(GPU_GEN_OBJS ${GPU_LIB_CU} OPTIONS
		cuda_compile_fatbin(GPU_GEN_OBJS ${GPU_LIB_CU} OPTIONS ${CUDA_REQUEST_PIC}
		-DUNIX -O3 --use_fast_math -Wno-deprecated-gpu-targets -DNV_KERNEL -DUCL_CUDADR ${GPU_CUDA_GENCODE} -D_${GPU_PREC_SETTING})

		cuda_compile(GPU_OBJS ${GPU_LIB_CUDPP_CU} OPTIONS ${CUDA_REQUEST_PIC}

+4 −0

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		@@ -132,6 +132,10 @@ Thus the GPU_ARCH setting is merely an optimization, to have code for
		the preferred GPU architecture directly included rather than having to wait
		for the JIT compiler of the CUDA driver to translate it.

		When building with CMake, you must NOT build the GPU library in ``lib/gpu``
		using the traditional build procedure. CMake will detect files generated by that
		process and will terminate with an error and a suggestion for how to remove them.

		If you are compiling with HIP, note that before running CMake you will have to
		set appropriate environment variables. Some variables such as
		:code:`HCC_AMDGPU_TARGET` or :code:`CUDA_PATH` are necessary for :code:`hipcc`

+1 −0

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		@@ -94,6 +94,7 @@ An alphabetic list of all general LAMMPS commands.
		* :doc:`package <package>`
		* :doc:`pair_coeff <pair_coeff>`
		* :doc:`pair_modify <pair_modify>`
		* :doc:`pair_style <pair_style>`
		* :doc:`pair_write <pair_write>`
		* :doc:`partition <partition>`
		* :doc:`prd <prd>`

+3 −0

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		@@ -6,6 +6,9 @@ fix orient/fcc command
		fix orient/bcc command
		======================

		Syntax
		""""""

		.. parsed-literal::

		fix ID group-ID orient/fcc nstats dir alat dE cutlo cuthi file0 file1