Merge branch 'master' into user-cgdna (f0a32561) · Commits · 郑智淋 / lammps

cmake/CMakeLists.txt

+16 −1

Original line number	Diff line number	Diff line
		@@ -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)
		@@ -120,7 +126,7 @@ set(STANDARD_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS DIPOLE
		REPLICA RIGID SHOCK SPIN SNAP SRD KIM PYTHON MSCG MPIIO VORONOI
		USER-ATC USER-AWPMD USER-BOCS USER-CGDNA USER-MESODPD USER-CGSDK USER-COLVARS
		USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP USER-H5MD USER-LB
		USER-MANIFOLD USER-MEAMC USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE
		USER-MANIFOLD USER-MEAMC USER-MESONT USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE
		USER-NETCDF USER-PHONON USER-PLUMED USER-PTM USER-QTB USER-REACTION
		USER-REAXC USER-SCAFACOS USER-SDPD USER-SMD USER-SMTBQ USER-SPH USER-TALLY
		USER-UEF USER-VTK USER-QUIP USER-QMMM USER-YAFF USER-ADIOS)
		@@ -359,6 +365,15 @@ target_link_libraries(lammps PRIVATE ${MATH_LIBRARIES})
		include(StyleHeaderUtils)
		RegisterStyles(${LAMMPS_SOURCE_DIR})

		########################################################
		# Fetch missing external files and archives for packages
		########################################################
		foreach(PKG ${STANDARD_PACKAGES} ${SUFFIX_PACKAGES})
		if(PKG_${PKG})
		FetchPotentials(${LAMMPS_SOURCE_DIR}/${PKG} ${LAMMPS_POTENTIALS_DIR})
		endif()
		endforeach()

		##############################################
		# add sources of enabled packages
		############################################

cmake/Modules/LAMMPSUtils.cmake

+17 −0

Original line number	Diff line number	Diff line
		@@ -85,3 +85,20 @@ function(GenerateBinaryHeader varname outfile files)
		file(APPEND ${outfile} "const unsigned int ${varname}_size = sizeof(${varname});\n")
		endforeach()
		endfunction(GenerateBinaryHeader)

		# fetch missing potential files
		function(FetchPotentials pkgfolder potfolder)
		if (EXISTS "${pkgfolder}/potentials.txt")
		set(LAMMPS_POTENTIALS_URL "https://download.lammps.org/potentials")
		file(STRINGS "${pkgfolder}/potentials.txt" linelist REGEX "^[^#].")
		foreach(line ${linelist})
		string(FIND ${line} " " blank)
		math(EXPR plusone "${blank}+1")
		string(SUBSTRING ${line} 0 ${blank} pot)
		string(SUBSTRING ${line} ${plusone} -1 sum)
		message(STATUS "Checking external potential ${pot} from ${LAMMPS_POTENTIALS_URL}")
		file(DOWNLOAD "${LAMMPS_POTENTIALS_URL}/${pot}.${sum}" "${LAMMPS_POTENTIALS_DIR}/${pot}"
		EXPECTED_HASH MD5=${sum} SHOW_PROGRESS)
		endforeach()
		endif()
		endfunction(FetchPotentials)

cmake/Modules/Packages/GPU.cmake

+13 −2

Original line number	Diff line number	Diff line
		@@ -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 ${CUDA_REQUEST_PIC}
		@@ -115,7 +126,7 @@ if(GPU_API STREQUAL "CUDA")
		elseif(GPU_API STREQUAL "OPENCL")
		if(${CMAKE_SYSTEM_NAME} STREQUAL "Windows")
		# download and unpack support binaries for compilation of windows binaries.
		set(LAMMPS_THIRDPARTY_URL "http://download.lammps.org/thirdparty")
		set(LAMMPS_THIRDPARTY_URL "https://download.lammps.org/thirdparty")
		file(DOWNLOAD "${LAMMPS_THIRDPARTY_URL}/opencl-win-devel.tar.gz" "${CMAKE_CURRENT_BINARY_DIR}/opencl-win-devel.tar.gz"
		EXPECTED_MD5 2c00364888d5671195598b44c2e0d44d)
		execute_process(COMMAND ${CMAKE_COMMAND} -E tar xzf opencl-win-devel.tar.gz WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})

cmake/Modules/Packages/USER-SMD.cmake

+1 −1

Original line number	Diff line number	Diff line
		@@ -9,7 +9,7 @@ if(DOWNLOAD_EIGEN3)
		message(STATUS "Eigen3 download requested - we will build our own")
		include(ExternalProject)
		ExternalProject_Add(Eigen3_build
		URL http://bitbucket.org/eigen/eigen/get/3.3.7.tar.gz
		URL https://bitbucket.org/eigen/eigen/get/3.3.7.tar.gz
		URL_MD5 f2a417d083fe8ca4b8ed2bc613d20f07
		CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND ""
		)

doc/src/99/crib.html

100755 → 100644

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