Merge branch 'master' into e3b (805cc18b) · Commits · 郑智淋 / lammps

cmake/CMakeLists.txt

+29 −5

Original line number	Diff line number	Diff line
		@@ -1220,8 +1220,7 @@ if(PKG_USER-INTEL)
		${USER-INTEL_SOURCES_DIR}/fix_nh_intel.cpp
		${USER-INTEL_SOURCES_DIR}/intel_buffers.cpp
		${USER-INTEL_SOURCES_DIR}/nbin_intel.cpp
		${USER-INTEL_SOURCES_DIR}/npair_intel.cpp
		${USER-INTEL_SOURCES_DIR}/verlet_lrt_intel.cpp)
		${USER-INTEL_SOURCES_DIR}/npair_intel.cpp)

		set_property(GLOBAL PROPERTY "USER-INTEL_SOURCES" "${USER-INTEL_SOURCES}")

		@@ -1230,9 +1229,12 @@ if(PKG_USER-INTEL)
		RegisterNBinStyle(${USER-INTEL_SOURCES_DIR}/nbin_intel.h)
		RegisterNPairStyle(${USER-INTEL_SOURCES_DIR}/npair_intel.h)
		RegisterFixStyle(${USER-INTEL_SOURCES_DIR}/fix_intel.h)
		RegisterIntegrateStyle(${USER-INTEL_SOURCES_DIR}/verlet_lrt_intel.h)

		get_property(USER-INTEL_SOURCES GLOBAL PROPERTY USER-INTEL_SOURCES)
		if(PKG_KSPACE)
		list(APPEND USER-INTEL_SOURCES ${USER-INTEL_SOURCES_DIR}/verlet_lrt_intel.cpp)
		RegisterIntegrateStyle(${USER-INTEL_SOURCES_DIR}/verlet_lrt_intel.h)
		endif()

		list(APPEND LIB_SOURCES ${USER-INTEL_SOURCES})
		include_directories(${USER-INTEL_SOURCES_DIR})
		@@ -1370,7 +1372,15 @@ if(PKG_GPU)
		set(OCL_COMMON_HEADERS ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_preprocessor.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_aux_fun1.h)

		file(GLOB GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/[^.]*.cu)
		list(REMOVE_ITEM GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_gayberne.cu ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_gayberne_lj.cu)
		list(REMOVE_ITEM GPU_LIB_CU
		${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_gayberne.cu
		${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_gayberne_lj.cu
		${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_re_squared.cu
		${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_re_squared_lj.cu
		${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff.cu
		${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff_zbl.cu
		${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff_mod.cu
		)

		foreach(GPU_KERNEL ${GPU_LIB_CU})
		get_filename_component(basename ${GPU_KERNEL} NAME_WE)
		@@ -1381,7 +1391,21 @@ if(PKG_GPU)

		GenerateOpenCLHeader(gayberne ${CMAKE_CURRENT_BINARY_DIR}/gpu/gayberne_cl.h ${OCL_COMMON_HEADERS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_ellipsoid_extra.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_gayberne.cu)
		GenerateOpenCLHeader(gayberne_lj ${CMAKE_CURRENT_BINARY_DIR}/gpu/gayberne_lj_cl.h ${OCL_COMMON_HEADERS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_ellipsoid_extra.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_gayberne_lj.cu)
		list(APPEND GPU_LIB_SOURCES ${CMAKE_CURRENT_BINARY_DIR}/gpu/gayberne_cl.h ${CMAKE_CURRENT_BINARY_DIR}/gpu/gayberne_lj_cl.h)
		GenerateOpenCLHeader(re_squared ${CMAKE_CURRENT_BINARY_DIR}/gpu/re_squared_cl.h ${OCL_COMMON_HEADERS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_ellipsoid_extra.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_re_squared.cu)
		GenerateOpenCLHeader(re_squared_lj ${CMAKE_CURRENT_BINARY_DIR}/gpu/re_squared_lj_cl.h ${OCL_COMMON_HEADERS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_ellipsoid_extra.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_re_squared_lj.cu)
		GenerateOpenCLHeader(tersoff ${CMAKE_CURRENT_BINARY_DIR}/gpu/tersoff_cl.h ${OCL_COMMON_HEADERS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff_extra.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff.cu)
		GenerateOpenCLHeader(tersoff_zbl ${CMAKE_CURRENT_BINARY_DIR}/gpu/tersoff_zbl_cl.h ${OCL_COMMON_HEADERS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff_zbl_extra.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff_zbl.cu)
		GenerateOpenCLHeader(tersoff_mod ${CMAKE_CURRENT_BINARY_DIR}/gpu/tersoff_mod_cl.h ${OCL_COMMON_HEADERS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff_mod_extra.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff_mod.cu)

		list(APPEND GPU_LIB_SOURCES
		${CMAKE_CURRENT_BINARY_DIR}/gpu/gayberne_cl.h
		${CMAKE_CURRENT_BINARY_DIR}/gpu/gayberne_lj_cl.h
		${CMAKE_CURRENT_BINARY_DIR}/gpu/re_squared_cl.h
		${CMAKE_CURRENT_BINARY_DIR}/gpu/re_squared_lj_cl.h
		${CMAKE_CURRENT_BINARY_DIR}/gpu/tersoff_cl.h
		${CMAKE_CURRENT_BINARY_DIR}/gpu/tersoff_zbl_cl.h
		${CMAKE_CURRENT_BINARY_DIR}/gpu/tersoff_mod_cl.h
		)

		add_library(gpu STATIC ${GPU_LIB_SOURCES})
		target_link_libraries(gpu ${OpenCL_LIBRARIES})

cmake/Modules/OpenCLUtils.cmake

+1 −1

Original line number	Diff line number	Diff line
		@@ -6,7 +6,7 @@ function(GenerateOpenCLHeader varname outfile files)
		foreach(IDX RANGE 2 ${ARG_END})
		list(GET ARGV ${IDX} filename)
		file(READ ${filename} content)
		string(REGEX REPLACE "\\s//[^\n]\n" "" content "${content}")
		string(REGEX REPLACE "\\s//[^\n]\n" "\n" content "${content}")
		string(REGEX REPLACE "\\\\" "\\\\\\\\" content "${content}")
		string(REGEX REPLACE "\"" "\\\\\"" content "${content}")
		string(REGEX REPLACE "([^\n]+)\n" "\"\\1\\\\n\"\n" content "${content}")

cmake/README.md

+1 −1

Original line number	Diff line number	Diff line
		@@ -211,7 +211,7 @@ cmake -C ../cmake/presets/all_on.cmake -C ../cmake/presets/nolib.cmake -D PKG_GP
		</td>
		</tr>
		<tr>
		<td><code><CMAKE_VERBOSE_MAKEFILE/code></td>
		<td><code>CMAKE_VERBOSE_MAKEFILE</code></td>
		<td>Enable verbose output from Makefile builds (useful for debugging), the same can be achived by adding `VERBOSE=1` to the `make` call.</td>
		<td>
		<dl>

doc/lammps.1

+1 −1

Original line number	Diff line number	Diff line
		.TH LAMMPS "11 April 2019" "2019-04-11"
		.TH LAMMPS "30 April 2019" "2019-04-30"
		.SH NAME
		.B LAMMPS
		\- Molecular Dynamics Simulator.

doc/src/Build_extras.txt

+4 −1

Original line number	Diff line number	Diff line
		@@ -247,7 +247,10 @@ Maxwell50 = NVIDIA Maxwell generation CC 5.0
		Maxwell52 = NVIDIA Maxwell generation CC 5.2
		Maxwell53 = NVIDIA Maxwell generation CC 5.3
		Pascal60 = NVIDIA Pascal generation CC 6.0
		Pascal61 = NVIDIA Pascal generation CC 6.1 :ul
		Pascal61 = NVIDIA Pascal generation CC 6.1
		Volta70 = NVIDIA Volta generation CC 7.0
		Volta72 = NVIDIA Volta generation CC 7.2
		Turing75 = NVIDIA Turing generation CC 7.5 :ul

		[CMake build]:

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