Lammps_安裝步驟詳解

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1、一lamps非并行安裝1在終端輸入：cd/mnt（源碼包lammps.tar.gz放在/mnt下(cp/home/lab/Desktop/lammps.tar.gz/mnt)）gunziplamps.tar.gztarxvflamps.tarmvlammps-5Dec10lmp(重命名為lmp)cdlmp/src/STUBSmakecleanmakecd/mnt/lmp/src/MAKEviMakefile.serial后出現(xiàn)#g++=RedHatLinuxbox,g++4,gfortran,noMPI,noFFTSHELL=/bin/sh#

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

3、ZE=??????size#---------------------------------------------------------------------然后存檔，退出，終端輸入cd/mnt/lmp/srcmakeclean-allmakeserial之后linux開(kāi)始編譯，最后會(huì)在/mnt/lmp/src下生成lmp_serial的可執(zhí)行文件。mvlmp_seriallmp2計(jì)算一example終端輸入：cd/mnt/lmp/e*/shearcp/mnt/lmp/src/lmp/mnt/lmp/e*/shear./lmp

4、shear即開(kāi)始計(jì)算二lammps的并行安裝1安裝fftw終端輸入:cd/mntgunzipfftw-2.1.5.tar.gz(源碼包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即安裝在/opt/fftw下)2安裝mpich終端輸入:cd/mntgunzipmpich2-1.3.1.tar.gztarxvfmpich2-1.3.1.tarcd

5、/mpich2-1.3.1./configure–prefix==/opt/mpichmakemakeinstall(mpich即安裝在/opt/mpich下)然后配置環(huán)境變量終端輸入:cdvi.bashrc開(kāi)始編譯為If[-f/etc/bashrc];then./etc/bashrcfiexportPATH=/opt/mpich/bin:$PATHexportLD_LIBRARY_PATH=/opt/mpich/lib:/opt/fftw/lib:$LD_LIBRARY_PATH3安裝lammpscd/mntgunziplammps.tar

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

7、對(duì)Makefile.serial文件進(jìn)行編譯)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改為mpic++CCFLAGS=???-g-ODEPFLAGS=???-MLINK=??????g++4g++4改為mpic++LINKFLAGS=