文档介绍：一lamps非并行安装1在终端输入:cd/mnt(源码包(cp/home/lab/Desktop//mnt))-5Dec10lmp(重命名为lmp)cdlmp/src/STUBSmakecleanmakecd/mnt/lmp/src/#g++=RedHatLinuxbox,g++4,gfortran,noMPI,noFFTSHELL=/bin/sh#---------------------------------------------------------------------#compiler/linkersettings#=      g++4g++4该为g++CCFLAGS=   -g-ODEPFLAGS=   -MLINK=      g++4g++4改为g++LINKFLAGS=   -g-OLIB=          ARCHIVE=   arARFLAGS=   -rcSIZE=      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<:cd/mntgunzipfftw-(源码包fftw-/mnt下)tarxvffftw-cdfftw-./configure–prefix=/opt/fftw--enable-floatmakemakeinstall(fftw-2安装mpich终端输入:cd/mntgunzipmpich2-tarxvfmpich2-cd/mpich2-./configure–prefix==/opt/mpichmakemakeinstall(mpich即安装在/opt/mpich下)然后配置环境变量终端输入:[-f/etc/bashrc];then./etc/bashrcfiexportPATH=/opt/mpich/bin:$PATHexportLD_LIBRARY_PATH=/opt/mpich/lib:/opt/fftw/lib:$LD_LIBRARY_PATH3安装lammpscd/-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–(安装meam)cd/mnt/lmp/lib/poemslsm