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Iysonjoe金虫 (初入文坛)
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[求助]
大家有没有关于不同的makefile文件编译lammps的心得，想计算的快一点
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大家有没有关于不同的makefile文件编译lammps的心得，想计算的快一点。在linux集群上面计算，共32个进程，感觉lammps没有想象中计算的快，也许跟编译包有关，下面是我的Makefile文件，请高手指导： # g++ = RedHat Linux box, g++4, MPICH2, FFTW SHELL = /bin/sh # --------------------------------------------------------------------- # compiler/linker settings # specify flags and libraries needed for your compiler CC = mpicxx CCFLAGS = -g -O3 SHFLAGS = -fPIC DEPFLAGS = -M LINK = mpicxx LINKFLAGS = -g -O LIB = SIZE = size ARCHIVE = ar ARFLAGS = -rc SHLIBFLAGS = -shared # --------------------------------------------------------------------- # LAMMPS-specific settings # specify settings for LAMMPS features you will use # if you change any -D setting, do full re-compile after "make clean" # LAMMPS ifdef settings, OPTIONAL # see possible settings in doc/Section_start.html#2_2 (step 4) LMP_INC = -DLAMMPS_GZIP -DLAMMPS_MEMALIGN=64 # MPI library, REQUIRED # see discussion in doc/Section_start.html#2_2 (step 5) # can point to dummy MPI library in src/STUBS as in Makefile.serial # INC = path for mpi.h, MPI compiler settings # PATH = path for MPI library # LIB = name of MPI library MPI_INC = -I/home/sering/Desktop/app/mpich3-install/include -DMPICH_SKIP_MPICXX MPI_PATH = -L/home/sering/Desktop/app/mpich3-install/lib MPI_LIB = -lmpich -lmpl -lpthread # FFT library, OPTIONAL # see discussion in doc/Section_start.html#2_2 (step 6) # 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 = -I/home/sering/Desktop/app/fftw3-install/include -DFFT_FFTW3F FFT_PATH = -L/home/sering/Desktop/app/fftw3-install/lib FFT_LIB = -lfftw3f # JPEG library, OPTIONAL # see discussion in doc/Section_start.html#2_2 (step 7) # only needed if -DLAMMPS_JPEG listed with LMP_INC # INC = path for jpeglib.h # PATH = path for JPEG library # LIB = name of JPEG library JPG_INC = JPG_PATH = JPG_LIB = #-ljpeg # --------------------------------------------------------------------- # build rules and dependencies # no need to 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) # Path to src files vpath %.cpp .. vpath %.h .. # Link target $(EXE): $(OBJ) $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) $(SIZE) $(EXE) # Library targets lib: $(OBJ) $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) shlib: $(OBJ) $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ $(OBJ) $(EXTRA_LIB) $(LIB) # Compilation rules %.o:%.cpp $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< %.d:%.cpp $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ # Individual dependencies DEPENDS = $(OBJ:.o=.d) sinclude $(DEPENDS) |
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