Merge pull request #645 from akohlmey/kokkos-makefile-updates (2e9803ef) · Commits · 郑智淋 / lammps

doc/src/Section_start.txt

+1 −1

Original line number	Diff line number	Diff line
		@@ -920,7 +920,7 @@ CPUs and KNLs; the KOKKOS package builds for CPUs (OpenMP), GPUs
		Makefile.intel_cpu
		Makefile.intel_phi
		Makefile.kokkos_omp
		Makefile.kokkos_cuda
		Makefile.kokkos_cuda_mpi
		Makefile.kokkos_phi
		Makefile.omp
		Makefile.opt :ul

doc/src/accelerate_kokkos.txt

+5 −5

Original line number	Diff line number	Diff line
		@@ -135,10 +135,10 @@ GPUs, or Phi.
		You can do any of these in one line, using the suitable make command
		line flags as described in "Section 4"_Section_packages.html of the
		manual. If run from the src directory, these
		commands will create src/lmp_kokkos_omp, lmp_kokkos_cuda, and
		commands will create src/lmp_kokkos_omp, lmp_kokkos_cuda_mpi, and
		lmp_kokkos_phi. Note that the OMP and PHI options use
		src/MAKE/Makefile.mpi as the starting Makefile.machine. The CUDA
		option uses src/MAKE/OPTIONS/Makefile.kokkos_cuda.
		option uses src/MAKE/OPTIONS/Makefile.kokkos_cuda_mpi.

		The latter two steps can be done using the "-k on", "-pk kokkos" and
		"-sf kk" "command-line switches"_Section_start.html#start_6
		@@ -159,7 +159,7 @@ CPU-only (only MPI, no threading):

		cd lammps/src
		make yes-kokkos
		make kokkos_mpi :pre
		make kokkos_mpi_only :pre

		Intel Xeon Phi (Intel Compiler, Intel MPI):

		@@ -167,11 +167,11 @@ cd lammps/src
		make yes-kokkos
		make kokkos_phi :pre

		CPUs and GPUs (with MPICH):
		CPUs and GPUs (with MPICH or OpenMPI):

		cd lammps/src
		make yes-kokkos
		make kokkos_cuda_mpich :pre
		make kokkos_cuda_mpi :pre

		These examples set the KOKKOS-specific OMP, MIC, CUDA variables on the
		make command line which requires a GNU-compatible make command. Try

src/MAKE/OPTIONS/Makefile.kokkos_cuda_mpich→src/MAKE/OPTIONS/Makefile.kokkos_cuda_mpi

+2 −1

Original line number	Diff line number	Diff line
		# kokkos_cuda = KOKKOS/CUDA package, MPICH with nvcc compiler, Kepler GPU
		# kokkos_cuda_mpi = KOKKOS/CUDA package, MPICH or OpenMPI with nvcc compiler, Kepler GPU

		SHELL = /bin/sh

		@@ -8,6 +8,7 @@ SHELL = /bin/sh

		KOKKOS_ABSOLUTE_PATH = $(shell cd $(KOKKOS_PATH); pwd)
		export MPICH_CXX = $(KOKKOS_ABSOLUTE_PATH)/config/nvcc_wrapper
		export OMPI_CXX = $(KOKKOS_ABSOLUTE_PATH)/config/nvcc_wrapper
		CC = mpicxx
		CCFLAGS = -g -O3
		SHFLAGS = -fPIC

src/MAKE/OPTIONS/Makefile.kokkos_cuda_openmpi

deleted100644 → 0

+0 −124

Original line number	Diff line number	Diff line
		# kokkos_cuda = KOKKOS/CUDA package, OpenMPI with nvcc compiler, Kepler GPU

		SHELL = /bin/sh

		# ---------------------------------------------------------------------
		# compiler/linker settings
		# specify flags and libraries needed for your compiler

		KOKKOS_ABSOLUTE_PATH = $(shell cd $(KOKKOS_PATH); pwd)
		export OMPI_CXX = $(KOKKOS_ABSOLUTE_PATH)/config/nvcc_wrapper
		CC = mpicxx
		CCFLAGS = -g -O3
		SHFLAGS = -fPIC
		DEPFLAGS = -M

		LINK = mpicxx
		LINKFLAGS = -g -O3
		LIB =
		SIZE = size

		ARCHIVE = ar
		ARFLAGS = -rc
		SHLIBFLAGS = -shared
		KOKKOS_DEVICES = Cuda, OpenMP
		KOKKOS_ARCH = Kepler35

		# ---------------------------------------------------------------------
		# LAMMPS-specific settings, all OPTIONAL
		# specify settings for LAMMPS features you will use
		# if you change any -D setting, do full re-compile after "make clean"

		# LAMMPS ifdef settings
		# see possible settings in Section 2.2 (step 4) of manual

		LMP_INC = -DLAMMPS_GZIP

		# MPI library
		# see discussion in Section 2.2 (step 5) of manual
		# MPI wrapper compiler/linker can provide this info
		# can point to dummy MPI library in src/STUBS as in Makefile.serial
		# use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts
		# INC = path for mpi.h, MPI compiler settings
		# PATH = path for MPI library
		# LIB = name of MPI library

		MPI_INC = -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1
		MPI_PATH =
		MPI_LIB =

		# FFT library
		# see discussion in Section 2.2 (step 6) of manaul
		# can be left blank to use provided KISS FFT library
		# INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings
		# PATH = path for FFT library
		# LIB = name of FFT library

		FFT_INC =
		FFT_PATH =
		FFT_LIB =

		# JPEG and/or PNG library
		# see discussion in Section 2.2 (step 7) of manual
		# only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC
		# INC = path(s) for jpeglib.h and/or png.h
		# PATH = path(s) for JPEG library and/or PNG library
		# LIB = name(s) of JPEG library and/or PNG library

		JPG_INC =
		JPG_PATH =
		JPG_LIB =

		# ---------------------------------------------------------------------
		# build rules and dependencies
		# do not edit this section

		include Makefile.package.settings
		include Makefile.package

		EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC)
		EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH)
		EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB)
		EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS)
		EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS)

		# Path to src files

		vpath %.cpp ..
		vpath %.h ..

		# Link target

		$(EXE): $(OBJ) $(EXTRA_LINK_DEPENDS)
		$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
		$(SIZE) $(EXE)

		# Library targets

		lib: $(OBJ) $(EXTRA_LINK_DEPENDS)
		$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)

		shlib: $(OBJ) $(EXTRA_LINK_DEPENDS)
		$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
		$(OBJ) $(EXTRA_LIB) $(LIB)

		# Compilation rules

		%.o:%.cpp $(EXTRA_CPP_DEPENDS)
		$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<

		%.d:%.cpp $(EXTRA_CPP_DEPENDS)
		$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@

		%.o:%.cu $(EXTRA_CPP_DEPENDS)
		$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<

		# Individual dependencies

		depend : fastdep.exe $(SRC)
		@./fastdep.exe $(EXTRA_INC) -- $^ > .depend \|\| exit 1

		fastdep.exe: ../DEPEND/fastdep.c
		cc -O -o $@ $<

		sinclude .depend

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