Merge pull request #48 from lammps/master (5523c9e7) · Commits · 郑智淋 / lammps

cmake/CMakeLists.txt

+33 −9

Original line number	Diff line number	Diff line
		@@ -504,7 +504,10 @@ if(PKG_LATTE)
		URL https://github.com/lanl/LATTE/archive/v1.2.1.tar.gz
		URL_MD5 85ac414fdada2d04619c8f936344df14
		SOURCE_SUBDIR cmake
		CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=<INSTALL_DIR> ${CMAKE_REQUEST_PIC} -DBLAS_LIBRARIES=${BLAS_LIBRARIES} -DLAPACK_LIBRARIES=${LAPACK_LIBRARIES}
		CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=<INSTALL_DIR> ${CMAKE_REQUEST_PIC}
		-DBLAS_LIBRARIES=${BLAS_LIBRARIES} -DLAPACK_LIBRARIES=${LAPACK_LIBRARIES}
		-DCMAKE_Fortran_COMPILER=${CMAKE_Fortran_COMPILER} -DCMAKE_Fortran_FLAGS=${CMAKE_Fortran_FLAGS}
		-DCMAKE_Fortran_FLAGS_${BTYPE}=${CMAKE_Fortran_FLAGS_${BTYPE}} -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}
		)
		ExternalProject_get_property(latte_build INSTALL_DIR)
		set(LATTE_LIBRARIES ${INSTALL_DIR}/${CMAKE_INSTALL_LIBDIR}/liblatte.a)
		@@ -1124,9 +1127,6 @@ if(PKG_OPT)
		endif()

		if(PKG_USER-INTEL)
		if(LAMMPS_SIZES STREQUAL BIGBIG)
		message(FATAL_ERROR "The USER-INTEL Package is not compatible with -DLAMMPS_BIGBIG")
		endif()
		add_definitions(-DLMP_USER_INTEL)

		set(INTEL_ARCH "cpu" CACHE STRING "Architectures used by USER-INTEL (cpu or knl)")
		@@ -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/Makefile

+1 −1

Original line number	Diff line number	Diff line
		@@ -211,7 +211,7 @@ $(VENV):
		@( \
		$(VIRTUALENV) -p $(PYTHON) $(VENV); \
		. $(VENV)/bin/activate; \
		pip install Sphinx==1.7.6; \
		pip install Sphinx; \
		deactivate;\
		)

doc/lammps.1

+1 −1

Original line number	Diff line number	Diff line
		.TH LAMMPS "11 April 2019" "2019-04-11"
		.TH LAMMPS "15 May 2019" "2019-05-15"
		.SH NAME
		.B LAMMPS
		\- Molecular Dynamics Simulator.

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