Lammps_安装步骤详解

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1、一lamps非并行安装1在终端输入：cd/mnt（源码包lammps.tar.gz放在/mnt下(cp/home/lab/Desktop/lammps.tar.gz/mnt)）gunziplamps.tar.gztarxvflamps.tarmvlammps-5Dec10lmp(重命名为lmp)cdlmp/src/STUBSmakecleanmakecd/mnt/lmp/src/MAKEviMakefile.serial后出现#g++=RedHatLinuxbox,g++4,gfortran,noMPI,noFFTSHELL=/bin/sh#

2、---------------------------------------------------------------------#compiler/linkersettings#specifyflagsandlibrariesneededforyourcompilerCC=      g++4g++4该为g++CCFLAGS=   -g-ODEPFLAGS=   -MLINK=      g++4g++4改为g++LINKFLAGS=   -g-OLIB=          ARCHIVE=   arARFLAGS=   -rcSI

3、ZE=      size#---------------------------------------------------------------------然后存档，退出，终端输入cd/mnt/lmp/srcmakeclean-allmakeserial之后linux开始编译，最后会在/mnt/lmp/src下生成lmp_serial的可执行文件。mvlmp_seriallmp2计算一example终端输入：cd/mnt/lmp/e*/shearcp/mnt/lmp/src/lmp/mnt/lmp/e*/shear./lmp

4、shear即开始计算二lammps的并行安装1安装fftw终端输入:cd/mntgunzipfftw-2.1.5.tar.gz(源码包fftw-2.1.5.tar.gz在/mnt下)tarxvffftw-2.1.5.tarcdfftw-2.1.5./configure–prefix=/opt/fftw--enable-floatmakemakeinstall(fftw-2.1.5即安装在/opt/fftw下)2安装mpich终端输入:cd/mntgunzipmpich2-1.3.1.tar.gztarxvfmpich2-1.3.1.tarcd

5、/mpich2-1.3.1./configure–prefix==/opt/mpichmakemakeinstall(mpich即安装在/opt/mpich下)然后配置环境变量终端输入:cdvi.bashrc开始编译为If[-f/etc/bashrc];then./etc/bashrcfiexportPATH=/opt/mpich/bin:$PATHexportLD_LIBRARY_PATH=/opt/mpich/lib:/opt/fftw/lib:$LD_LIBRARY_PATH3安装lammpscd/mntgunziplammps.tar

6、.gztarxvflammps.tarmvlammps-5Dec10lmpcd/lmp/srcmakeyes-allmakeno-gpumakeno-user-atc(几个特殊的package:meam,poems,reax,gpu,user-atc需要特别安装，如下)cd/mnt/lmp/lib/meamlsmake–fMakefile.gfortran(安装meam)cd/mnt/lmp/lib/poemslsmake–fMakefile.g++cd/mnt/lmp/lib/reaxlsmake–fMakefile.gfortran(然后

7、对Makefile.serial文件进行编译)cd/mnt/lmp/src/MAKEviMakefile.serial(按下i可修改)#g++=RedHatLinuxbox,g++4,gfortran,MPICH2,FFTWSHELL=/bin/sh#---------------------------------------------------------------------#compiler/linkersettings#specifyflagsandlibrariesneededforyourcompilerCC=      

8、g++4g++4改为mpic++CCFLAGS=   -g-ODEPFLAGS=   -MLINK=      g++4g++4改为mpic++LINKFLAGS=