Lammps_安装步骤详解

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) ）gunzip lamps.tar.gztar xvf lamps.tarmv lammps-5Dec10 lmp(重命名为 lmp )cd lmp/src/STUBSmake cleanmakecd /mnt/lmp/src/MAKEvi Makefile.serial 后出现# g+ = RedHat Linux box, g+4, gfortran, no MPI,no FFT SHELL = /b

2、in/sh# -# compiler/linker settings# specify flags and libraries needed for your compilerCC =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/srcmake clean-allmake serial之后 linux 开始编译，最后会在 /mnt/lmp/src下生成 lmp_seri

3、al的可执行文件。mv lmp_serial lmp2 计算一 example终端输入：cd /mnt/lmp/e*/shearcp /mnt/lmp/src/lmp /mnt/lmp/e*/shear./lmpin.shear即开始计算二 lammps 的并行安装1 安装 fftw终端输入 :cd /mntgunzip fftw-2.1.5.tar.gz(源码包 fftw-2.1.5.tar.gz在 /mnt 下)tar xvf fftw-2.1.5.tarcd fftw-2.1.5./configureprefix=/opt/fftw -enable -floatmakemake inst

4、all(fftw-2.1.5即安装在 /opt/fftw下)2 安装 mpich终端输入 :cd /mntgunzip mpich2-1.3.1.tar.gztar xvf mpich2-1.3.1.tarcd /mpich2-1.3.1./configureprefix=/opt/mpichmakemake install(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_LIBRA

5、RY_PATH=/opt/mpich/lib:/opt/fftw/lib:$LD_LIBRARY_PATH3 安装 lammps cd /mntgunzip lammps.tar.gz tar xvf lammps.tarmv lammps-5Dec10 lmp cd /lmp/srcmake yes-all make no-gpu make no-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 f Makefile.gfortran(安装 meam)cd /mnt/

6、lmp/lib/poemslsmake f Makefile.g+cd /mnt/lmp/lib/reaxlsmake f Makefile.gfortran(然后对 Makefile.serial文件进行编译 )cd /mnt/lmp/src/MAKEvi Makefile.serial(按下 i 可修改 )# g+ = RedHat Linux box, g+4, gfortran, MPICH2, FFTW SHELL = /bin/sh# -# compiler/linker settings# specify flags and libraries needed for your c

7、ompilerCC =g+4g+4 改为 mpic+CCFLAGS =-g -ODEPFLAGS =-MLINK =g+4g+4 改为 mpic+LINKFLAGS =-g -OLIB =ARCHIVE =arARFLAGS =-rcSIZE =size# -# LAMMPS-specific settings# specify settings for LAMMPS features you will use# LAMMPS ifdef options, see doc/Section_start.htmlLMP_INC =-DLAMMPS_GZIP# MPI library, can be

8、 src/STUBS dummy lib# INC = path for mpi.h, MPI compiler settings# PATH = path for MPI library# LIB = name of MPI libraryMPI_INC =MPI_PATH =MPI_LIB =-I/opt/mpich/include -DMPICH_SKIP_MPICXX -I/opt/mpich/lib/opt/mpich/lib/libmpich.a#-lmpich -lpthread# FFT library, can be -DFFT_NONE if not using PPPM

9、from KSPACE package# INC = -DFFT_FFTW, -DFFT_INTEL, -DFFT_NONE, etc, FFT compiler settings# PATH = path for FFT library# LIB = name of FFT libraryFFT_INC =FFT_PATH =FFT_LIB =-I/opt/fftw/include-DFFT_FFTW-I/opt/ffte/lib/opt/fftw/libfftw.a#-lfftw# additional system libraries needed by LAMMPS package l

10、ibraries# these settings are IGNORED if the corresponding LAMMPS package# (e.g. gpu, meam) is NOT included in the LAMMPS build# SYSLIB = names of libraries# SYSPATH = paths of librariesgpu_SYSLIB =-lcudartmeam_SYSLIB =-lmeam lgfortranpoems_SYSLIB=-lpoems -lgfortranreax_SYSLIB =-lreax -lgfortranuser-

11、atc_SYSLIB =-lblas -llapackgpu_SYSPATH =-L/usr/local/cuda/lib64meam_SYSPATH =-L/mnt/lmp/lib/meampoems_SYSPATH=-L/mnt/lmp/lib/poemsreax_SYSPATH =-L/mnt/lmp/lib/reaxuser-atc_SYSPATH =# -# build rules and dependencies# no need to edit this sectionincludeMakefile.packageEXTRA_INC = $(LMP_INC) $(PKG_INC)

12、 $(MPI_INC) $(FFT_INC)EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(PKG_SYSPATH)EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(PKG_SYSLIB)# Link target$(EXE):$(OBJ)$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)$(SIZE) $(EXE)# Library targetlib:$(OBJ)$(ARCHIVE) $(ARFLAGS

13、) $(EXE) $(OBJ)# Compilation rules%.o:%.cpp$(CC) $(CCFLAGS) $(EXTRA_INC) -c $%.d:%.cpp$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $ $# Individual dependenciesDEPENDS = $(OBJ:.o=.d)include $(DEPENDS)存档退出 (esc:wqexit) ，终端输入 :cd /mnt/lmp/srcmake clean-allmake serial(lammps开始安装，最后可生成lmp_serial的可执行文件 )mv lmp_serial lmp4 并行计算一 examplea：终端输入cd /mnt/lmp