Lammps-安装步骤详解

1、Lammps-安装步骤详解一lamps非并行安装1在终端输入：cd/mnt(源码包lammps.tar.gz放在/mnt下/home/lab/Desktop/lammps.tar.gz/mnt)gunziplampsetangztarxvflampsetarmvlammps-5DeclOImp(重命名为Imp)cdImp/src/STUBSmakecleanmakecd/mnt/lmp/src/MAKEviMakeHle.serial后出现# g+=RedHatLinuxbox,g+4,gfortran,noMPI,noFFTSHELL=/bin/sh# compiler/linkersett

2、ings# specifyflagsandlibrariesneededforyourcompilercc=g+.4g+4该为g+CCFLAGS=-g-0DEPFLAGS=-MLINK=g+4g+4改为g+LINKFLAGS=-g-0LIB=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_serialImp2 计算一example终端输入：cd/mnt/lmp/e*/shearc

3、p/mnt/lmp/src/lmp/mnt/lmp/e*/shear./lmp<in.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.gztarxv

4、fmpich2-1.3.1.tarcd/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:$PATHexportLD_LIBRARY_PATH=/opt/mpich/lib:/opt/fftw川b:$LD_UBRARYPATH3 安装lammpscd/mntgunziplammps.tar.gztarxvflamm

5、ps.tarmvlammps-5Dec10Impcd/Imp/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/meamIsmake-fMakefile.gfortran（安装meam）cd/mnt/lmp/lib/poemsIsmake-fMakefile.g+cd/mnt/lmp/lib/reaxIsmake-fMakefile.gfortran（然后对Makefile.serial文件进行编译）cd/mnt/Imp/src/MA

6、KEviMakefile.serial（按下i可修改）# g+=RedHatLinuxbox,g+4,gfortran,MPICH2,FFTWSHELL=/bin/sh# compiler/linkersettings# specifyflagsandlibrariesneededforyourcompilercc=g+4g+4改为mpic+CCFLAGS=-g-0DEPFLAGS=-Mlink=g+4g+4改为mpic+LINKFLAGS=-g-0LIB=ARCHIVE=arARFLAGS=-rcSIZE=size# LAMMPS-specificsettings#specifysettin

7、gsforLAMMPSfeaturesyouwilluse# LAMMPSifdefoptions,seedoc/Section_start.htmlLMPJNC=-DLAMMPS_GZIP#MPIlibrary,canbesrc/STUBSdummylib#INC=pathformpi.h,MPIcompilersettings#PATH=pathforMPIlibrary#LIB=nameofMPIlibrarympijnc=-l/opt/mpich/include-dmpich_skip_mpicxxmplpath=-l/opt/mpich/libMPI_LIB=/opt/mpich/l

8、ib/libmpich.a#-lmpich-Ipthread# FFTlibrary,canbe-DFFT_NONEifnotusingPPPMfromKSPACEpackage# INC=DFFT_FFTW,-DFFTJNTEL,-DFFT_NONE,etc,FFTcompilersettings# PATH=pathforFFTlibrary# LIB=nameofFFTlibraryfftjnc=-l/opt/fftw/include-dfft_fftwfft_path=-l/opt/ffte/libFFT_LIB=/opt/fftw/libfftw.a# additionalsyste

9、mlibrariesneededbyLAMMPSpackagelibraries# thesesettingsareIGNOREDifthecorrespondingLAMMPSpackage# (e.g.gpu,meam)isNOTincludedintheLAMMPSbuild# SYSLIB=namesoflibraries# SYSPATH=pathsoflibrariesgpu-SYSLIB=-Icudartmeam_SYSLIB=-Imeam-Igfortranpoems_SYSLIB=-Ipoems-Igfortranreax-SYSLIB=-Ireax-Igfortranuse

10、r-atc_SYSLIB=-Iblas-ll叩ackgpu_SYSPATH=-Uusr/local/cuda/lib64meam_SYSPATH="L/mnt/Imp/lib/meampoems_SYSPATH=-L/mnt/Imp/lib/poemsreax-SYSPATH=-L/mnt/lmp/lib/reaxuser-atc-SYSPATH=# buildrulesanddependencies# noneedtoeditthissectionincludeMakefile.packageEXTRAJNC=$(LMPJNC)$(PKGJNC)$(MPIJNC)$(FFTJNC)

11、EXTRA_PATH=$(PKG_PATH)$(MPI_PATH)S(FFT_PATH)$(PKG_SYSPATH)EXTRA_LIB=$(PKG_LIB)$(MPI_LIB)$(FFT_LIB)$(PKG_SYSLIB)# Linktarget$(EXE):$(OBJ)$(LINK)$(LINKFLAGS)$(EXTRA_PATH)$(OBJ)S(EXTRAJJB)$(LIB)-oS(EXE)$(SIZE)$(EXE)# Librarytarget$(ARCHIVE)$(ARFLAGS)S(EXE)$(OBJ)# Compilationrules%.o:%.cpp$(CC)$(CCFLAGS)$(EXTRA_INC)-c$<%.d:%.cpp$(CC)$(CCFLAGS)$(EXTRA_INC)$(DEPFLAGS)$<>$# IndividualdependenciesDEPENDS=$(OBJ:.o=.d)include$(DEPENDS)存档退出(esc:wqexit),终端输入：cd/mnt/lmp/srcmakeclean-allmakeserial(lammps开始安装，最后可生成lmp_serial的可执行文件)mvlmp_serialImp4并行计算一examplea：终端输入cd/mnt/lmp/examples/shearcp/