Merge pull request #920 from junghans/mscg (16cc6139) · Commits · 郑智淋 / lammps

cmake/CMakeLists.txt

+33 −36

Original line number	Diff line number	Diff line
		@@ -154,16 +154,6 @@ if(PKG_MEAM OR PKG_USER-H5MD OR PKG_USER-QMMM)
		enable_language(C)
		endif()

		if(PKG_MSCG)
		if (CMAKE_VERSION VERSION_LESS "3.1")
		message(FATAL_ERROR "For the MSCG package you need at least cmake-3.1")
		endif()
		# starting with CMake 3.1 this is all you have to do to enforce C++11
		set(CMAKE_CXX_STANDARD 11) # C++11...
		set(CMAKE_CXX_STANDARD_REQUIRED ON) #...is required...
		set(CMAKE_CXX_EXTENSIONS OFF) #...without compiler extensions like gnu++11
		endif()

		find_package(OpenMP QUIET)
		option(BUILD_OMP "Build with OpenMP support" ${OpenMP_FOUND})
		if(BUILD_OMP OR PKG_USER-OMP OR PKG_KOKKOS OR PKG_USER-INTEL)
		@@ -207,7 +197,7 @@ if(PKG_MSCG OR PKG_USER-ATC OR PKG_USER-AWPMD OR PKG_USER-QUIP OR PKG_LATTE)
		find_package(LAPACK)
		if(NOT LAPACK_FOUND)
		enable_language(Fortran)
		file(GLOB LAPACK_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/linalg/*.f)
		file(GLOB LAPACK_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/linalg/*.[fF])
		add_library(linalg STATIC ${LAPACK_SOURCES})
		set(LAPACK_LIBRARIES linalg)
		endif()
		@@ -340,13 +330,10 @@ if(PKG_USER-SMD)
		ExternalProject_Add(Eigen3_build
		URL http://bitbucket.org/eigen/eigen/get/3.3.4.tar.gz
		URL_MD5 1a47e78efe365a97de0c022d127607c3
		CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=<INSTALL_DIR> -DEIGEN_TEST_NOQT=ON
		-DCMAKE_DISABLE_FIND_PACKAGE_LAPACK=ON -DCMAKE_DISABLE_FIND_PACKAGE_Cholmod=ON -DCMAKE_DISABLE_FIND_PACKAGE_Umfpack=ON -DCMAKE_DISABLE_FIND_PACKAGE_SuperLU=ON
		-DCMAKE_DISABLE_FIND_PACKAGE_PASTIX=ON -DCMAKE_DISABLE_FIND_PACKAGE_SPQR=ON -DCMAKE_DISABLE_FIND_PACKAGE_Boost=ON -DCMAKE_DISABLE_FIND_PACKAGE_CUDA=ON
		-DCMAKE_DISABLE_FIND_PACKAGE_FFTW=ON -DCMAKE_DISABLE_FIND_PACKAGE_MPFR=ON -DCMAKE_DISABLE_FIND_PACKAGE_OpenGL=ON
		CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND ""
		)
		ExternalProject_get_property(Eigen3_build INSTALL_DIR)
		set(EIGEN3_INCLUDE_DIR ${INSTALL_DIR}/include/eigen3)
		ExternalProject_get_property(Eigen3_build SOURCE_DIR)
		set(EIGEN3_INCLUDE_DIR ${SOURCE_DIR})
		list(APPEND LAMMPS_DEPS Eigen3_build)
		else()
		find_package(Eigen3)
		@@ -402,26 +389,36 @@ endif()

		if(PKG_MSCG)
		find_package(GSL REQUIRED)
		set(LAMMPS_LIB_MSCG_BIN_DIR ${LAMMPS_LIB_BINARY_DIR}/mscg)
		set(MSCG_TARBALL ${LAMMPS_LIB_MSCG_BIN_DIR}/MS-CG-master.zip)
		set(LAMMPS_LIB_MSCG_BIN_DIR ${LAMMPS_LIB_MSCG_BIN_DIR}/MSCG-release-master/src)
		if(NOT EXISTS ${LAMMPS_LIB_MSCG_BIN_DIR})
		if(NOT EXISTS ${MSCG_TARBALL})
		message(STATUS "Downloading ${MSCG_TARBALL}")
		file(DOWNLOAD
		https://github.com/uchicago-voth/MSCG-release/archive/master.zip
		${MSCG_TARBALL} SHOW_PROGRESS) #EXPECTED_MD5 cannot be due due to master
		endif()
		message(STATUS "Unpacking ${MSCG_TARBALL}")
		execute_process(COMMAND ${CMAKE_COMMAND} -E tar xvf ${MSCG_TARBALL}
		WORKING_DIRECTORY ${LAMMPS_LIB_BINARY_DIR}/mscg)
		endif()
		file(GLOB MSCG_SOURCES ${LAMMPS_LIB_MSCG_BIN_DIR}/*.cpp)
		add_library(mscg STATIC ${MSCG_SOURCES})
		list(APPEND LAMMPS_LINK_LIBS mscg)
		target_compile_options(mscg PRIVATE -DDIMENSION=3 -D_exclude_gromacs=1)
		target_include_directories(mscg PUBLIC ${LAMMPS_LIB_MSCG_BIN_DIR})
		target_link_libraries(mscg ${GSL_LIBRARIES} ${LAPACK_LIBRARIES})
		option(DOWNLOAD_MSCG "Download latte (instead of using the system's one)" OFF)
		if(DOWNLOAD_MSCG)
		include(ExternalProject)
		if(NOT LAPACK_FOUND)
		set(EXTRA_MSCG_OPTS "-DLAPACK_LIBRARIES=${CMAKE_CURRENT_BINARY_DIR}/liblinalg.a")
		endif()
		ExternalProject_Add(mscg_build
		URL https://github.com/uchicago-voth/MSCG-release/archive/1.7.3.1.tar.gz
		URL_MD5 8c45e269ee13f60b303edd7823866a91
		SOURCE_SUBDIR src/CMake
		CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=<INSTALL_DIR> -DCMAKE_POSITION_INDEPENDENT_CODE=${CMAKE_POSITION_INDEPENDENT_CODE} ${EXTRA_MSCG_OPTS}
		BUILD_COMMAND make mscg INSTALL_COMMAND ""
		)
		ExternalProject_get_property(mscg_build BINARY_DIR)
		set(MSCG_LIBRARIES ${BINARY_DIR}/libmscg.a)
		ExternalProject_get_property(mscg_build SOURCE_DIR)
		set(MSCG_INCLUDE_DIRS ${SOURCE_DIR}/src)
		list(APPEND LAMMPS_DEPS mscg_build)
		if(NOT LAPACK_FOUND)
		file(MAKE_DIRECTORY ${MSCG_INCLUDE_DIRS})
		add_dependencies(mscg_build linalg)
		endif()
		else()
		find_package(MSCG)
		if(NOT MSCG_FOUND)
		message(FATAL_ERROR "MSCG not found, help CMake to find it by setting MSCG_LIBRARY and MSCG_INCLUDE_DIRS, or set DOWNLOAD_MSCG=ON to download it")
		endif()
		endif()
		list(APPEND LAMMPS_LINK_LIBS ${MSCG_LIBRARIES} ${GSL_LIBRARIES} ${LAPACK_LIBRARIES})
		include_directories(${MSCG_INCLUDE_DIRS})
		endif()

		if(PKG_COMPRESS)

cmake/Modules/FindMSCG.cmake

0 → 100644

+22 −0

Original line number	Diff line number	Diff line
		# - Find mscg
		# Find the native MSCG headers and libraries.
		#
		# MSCG_INCLUDE_DIRS - where to find mscg.h, etc.
		# MSCG_LIBRARIES - List of libraries when using mscg.
		# MSCG_FOUND - True if mscg found.
		#

		find_path(MSCG_INCLUDE_DIR mscg.h PATH_SUFFIXES mscg)

		find_library(MSCG_LIBRARY NAMES mscg)

		set(MSCG_LIBRARIES ${MSCG_LIBRARY})
		set(MSCG_INCLUDE_DIRS ${MSCG_INCLUDE_DIR})

		include(FindPackageHandleStandardArgs)
		# handle the QUIETLY and REQUIRED arguments and set MSCG_FOUND to TRUE
		# if all listed variables are TRUE

		find_package_handle_standard_args(MSCG DEFAULT_MSG MSCG_LIBRARY MSCG_INCLUDE_DIR)

		mark_as_advanced(MSCG_INCLUDE_DIR MSCG_LIBRARY )

lib/linalg/Makefile.gfortran

+4 −3

Original line number	Diff line number	Diff line
		@@ -7,13 +7,14 @@ SHELL = /bin/sh
		# ------ FILES ------

		SRC = $(wildcard *.f)
		SRC1 = $(wildcard *.F)

		FILES = $(SRC) Makefile.* README
		FILES = $(SRC) $(SRC1) Makefile.* README

		# ------ DEFINITIONS ------

		LIB = liblinalg.a
		OBJ = $(SRC:.f=.o)
		OBJ = $(SRC:.f=.o) $(SRC1:.F=.o)

		# ------ SETTINGS ------

		@@ -34,7 +35,7 @@ lib: $(OBJ)
		# ------ COMPILE RULES ------

		%.o:%.F
		$(F90) $(F90FLAGS) -c $<
		$(FC) $(FFLAGS) -c $<

		%.o:%.f
		$(FC) $(FFLAGS) -c $<

lib/linalg/Makefile.mpi

+4 −3

Original line number	Diff line number	Diff line
		@@ -7,13 +7,14 @@ SHELL = /bin/sh
		# ------ FILES ------

		SRC = $(wildcard *.f)
		SRC1 = $(wildcard *.F)

		FILES = $(SRC) Makefile.* README
		FILES = $(SRC) $(SRC1) Makefile.* README

		# ------ DEFINITIONS ------

		LIB = liblinalg.a
		OBJ = $(SRC:.f=.o)
		OBJ = $(SRC:.f=.o) $(SRC1:.F=.o)

		# ------ SETTINGS ------

		@@ -34,7 +35,7 @@ lib: $(OBJ)
		# ------ COMPILE RULES ------

		%.o:%.F
		$(F90) $(F90FLAGS) -c $<
		$(FC) $(FFLAGS) -c $<

		%.o:%.f
		$(FC) $(FFLAGS) -c $<

lib/linalg/dasum.f

+31 −11

Original line number	Diff line number	Diff line
		@@ -26,6 +26,26 @@
		*> DASUM takes the sum of the absolute values.
		*> \endverbatim
		*
		* Arguments:
		* ==========
		*
		*> \param[in] N
		*> \verbatim
		*> N is INTEGER
		*> number of elements in input vector(s)
		*> \endverbatim
		*>
		*> \param[in] DX
		*> \verbatim
		> DX is DOUBLE PRECISION array, dimension ( 1 + ( N - 1 )abs( INCX ) )
		*> \endverbatim
		*>
		*> \param[in] INCX
		*> \verbatim
		*> INCX is INTEGER
		*> storage spacing between elements of DX
		*> \endverbatim
		*
		* Authors:
		* ========
		*
		@@ -34,7 +54,7 @@
		*> \author Univ. of Colorado Denver
		*> \author NAG Ltd.
		*
		*> \date November 2011
		*> \date December 2016
		*
		*> \ingroup double_blas_level1
		*
		@@ -51,10 +71,10 @@
		* =====================================================================
		DOUBLE PRECISION FUNCTION DASUM(N,DX,INCX)
		*
		* -- Reference BLAS level1 routine (version 3.4.0) --
		* -- Reference BLAS level1 routine (version 3.7.0) --
		* -- Reference BLAS is a software package provided by Univ. of Tennessee, --
		* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
		* November 2011
		* December 2016
		*
		* .. Scalar Arguments ..
		INTEGER INCX,N

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