Merge branch 'master' into compute-mliap (c3f86446) · Commits · 郑智淋 / lammps

.github/CODEOWNERS

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		@@ -119,6 +119,8 @@ src/utils.* @akohlmey @rbberger
		tools/msi2lmp/* @akohlmey
		tools/emacs/* @HaoZeke
		tools/singularity/* @akohlmey @rbberger
		tools/code_standard/* @rbberger
		tools/valgrind/* @akohlmey

		# tests
		unittest/* @akohlmey @rbberger

cmake/Modules/Packages/GPU.cmake

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		@@ -268,10 +268,17 @@ elseif(GPU_API STREQUAL "HIP")
		if(HIP_PLATFORM STREQUAL "hcc")
		configure_file(${CU_FILE} ${CU_CPP_FILE} COPYONLY)

		if(HIP_COMPILER STREQUAL "clang")
		add_custom_command(OUTPUT ${CUBIN_FILE}
		VERBATIM COMMAND ${HIP_HIPCC_EXECUTABLE} --genco --offload-arch=${HIP_ARCH} -O3 -ffast-math -DUSE_HIP -D_${GPU_PREC_SETTING} -I${LAMMPS_LIB_SOURCE_DIR}/gpu -o ${CUBIN_FILE} ${CU_CPP_FILE}
		DEPENDS ${CU_CPP_FILE}
		COMMENT "Generating ${CU_NAME}.cubin")
		else()
		add_custom_command(OUTPUT ${CUBIN_FILE}
		VERBATIM COMMAND ${HIP_HIPCC_EXECUTABLE} --genco -t="${HIP_ARCH}" -f=\"-O3 -ffast-math -DUSE_HIP -D_${GPU_PREC_SETTING} -I${LAMMPS_LIB_SOURCE_DIR}/gpu\" -o ${CUBIN_FILE} ${CU_CPP_FILE}
		DEPENDS ${CU_CPP_FILE}
		COMMENT "Generating ${CU_NAME}.cubin")
		endif()
		elseif(HIP_PLATFORM STREQUAL "nvcc")
		add_custom_command(OUTPUT ${CUBIN_FILE}
		VERBATIM COMMAND ${HIP_HIPCC_EXECUTABLE} --fatbin --use_fast_math -DUSE_HIP -D_${GPU_PREC_SETTING} ${HIP_CUDA_GENCODE} -I${LAMMPS_LIB_SOURCE_DIR}/gpu -o ${CUBIN_FILE} ${CU_FILE}

doc/lammps.1

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		.TH LAMMPS "15 June 2020" "2020-06-15"
		.TH LAMMPS "30 June 2020" "2020-06-30"
		.SH NAME
		.B LAMMPS
		\- Molecular Dynamics Simulator.

doc/src/Speed_gpu.rst

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		@@ -88,7 +88,7 @@ GPUs/node to 1.

		Using the "-pk" switch explicitly allows for setting of the number of
		GPUs/node to use and additional options. Its syntax is the same as
		same as the "package gpu" command. See the :doc:`package <package>`
		the "package gpu" command. See the :doc:`package <package>`
		command doc page for details, including the default values used for
		all its options if it is not specified.

doc/src/pair_coeff.rst

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		@@ -89,14 +89,20 @@ LAMMPS so long as they are in the format LAMMPS expects, as discussed
		on the individual doc pages. The first line of potential files may
		contain metadata with upper case tags followed their value. These may
		be parsed and used by LAMMPS. Currently supported are the "DATE:"
		tag and the "UNITS:" tag. For pair styles that have been programmed
		tag and the ``UNITS:`` tag. For pair styles that have been programmed
		to support the metadata, the value of the "DATE:" tag is printed to
		the screen and logfile so that the version of a potential file can be
		later identified. The "UNITS:" tag indicates the :doc:`units <units>`
		later identified. The ``UNITS:`` tag indicates the :doc:`units <units>`
		setting required for this particular potential file. If the potential
		file ware created for a different sets of units, LAMMPS will terminate
		file was created for a different sets of units, LAMMPS will terminate
		with an error. If the potential file does not contain the tag, no
		check will be made.
		check will be made and it is the responsibility of the user to determine
		that the unit style is correct.

		In some select cases and for specific combinations of unit styles,
		LAMMPS is capable of automatically converting potential parameters
		from a file. In those cases, a warning message signaling that an
		automatic conversion has happened is printed to the screen.

		When a pair_coeff command using a potential file is specified, LAMMPS
		looks for the potential file in 2 places. First it looks in the

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