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Iysonjoe

金虫 (初入文坛)

应助: 0 (幼儿园)
金币: 622.3
帖子: 26
在线: 5小时
虫号: 1178815
注册: 2010-12-28
性别: GG
专业: 高分子材料结构与性能

[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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