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Iysonjoe

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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

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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