linux libmpi.so.12,lammps中安装不同版本fftw数学库的修改及makfile.g++和makefile.linux编译的区别...

# g++ = RedHat Linux box, g++4, MPICH2, FFTW

SHELL = /bin/sh

#

---------------------------------------------------------------------

# compiler/linker settings

# specify flags and libraries needed for your compiler

CC = mpic++

CCFLAGS = -g -O # -Wunused

DEPFLAGS = -M

LINK = mpic++

LINKFLAGS = -g -O

LIB =

ARCHIVE = ar

ARFLAGS = -rc

SIZE = size

#

---------------------------------------------------------------------

# 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_JPEG

# 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/opt/mpich2/gnu/include

-DMPICH_SKIP_MPICXX

MPI_PATH =

-L/opt/mpich2/gnu/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/opt/fftw/include -DFFT_FFTW3

FFT_PATH =

-L/opt/fftw/lib

FFT_LIB = -lfftw3

#

！！！！注意fftw的版本问题，我原来用的是fftw-2.1.5，里面的文件名为

# ！！！！lib下：libfftw.a

libfftw.la

librfftw.a librfftw.la

#

！！！！include下：fftw.h rfftw.h

#

！！！！在fftw-3.*.*中，对应文件名称多了一个数字3

#

！！！！lib下：libfftw3.a libfftw3.la libfftw3f.a libfftw3f.la

# ！！！！include下：fftw3.h等文件

----------------------------------------------------------------------

--  因次需要将

--

--

FFT_INC =  -I/opt/fftw/include -DFFT_FFTW

--

--

修改为： --

--

FFT_INC =  -I/opt/fftw/include

-DFFT_FFTW3 --

--

--  FFT_LIB =

-lfftw  --

--  修改为

--

--  FFT_LIB =

-lfftw3  --

--  两个地方都加上后缀数字3方可编译成功。  --

--------------------------------------------------------------

# 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 =

#

---------------------------------------------------------------------

# 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)

# Link target

$(EXE): $(OBJ)

$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB)

-o $(EXE)

$(SIZE) $(EXE)

# Library target

lib: $(OBJ)

$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)

# Compilation rules

%.o:%.cpp

$(CC) $(CCFLAGS) $(EXTRA_INC) -c $<

%.d:%.cpp

$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $<

> $@

# Individual dependencies

DEPENDS = $(OBJ:.o=.d)

sinclude $(DEPENDS)