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

2、/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 /mn t/lmp/srcmake clea n-allmake serial之后linux开始编译，最后会在/mnt/lmp/src 下生成lmp_seria

3、l的可执行文件。mv lmp_serial lmp2 计算一 example终端输入：cd /mn t/lmp/e*/shearcp /mn t/lmp/src/lmp /mn t/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 /mntgun zip 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./c on figure-prefix=/opt/fftw -e nable -float make m

4、ake install （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./c on figure-prefix=/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/bashrcfiexport PATH=/opt/mpich/bin

5、:$PATHexportLD_LIBRARY_PATH=/opt/mpich/lib:/opt/fftw/lib:$LD_LIBRARYPATH 3 安装 lammpscd /mntgun zip lammps.tar.gztar xvf lammps.tarmv lammps-5Dec10 lmpcd /lmp/srcmake yes-allmake no-gpumake no-user-atc需要特别（几个特殊的 package:meam,poems,reax,gpu,user-atc安装，如下）cd /mn t/lmp/lib/meam ls（安装meam）make - Makefile

6、.gfortran cd /mn t/lmp/lib/poems ls make - Makefile.g+cd /mn t/lmp/lib/reaxlsmake - Makefile.gfortran（然后对Makefile.serial文件进行编译）cd /mn t/Imp/src/MAKEvi Makefile.serial（按下 i 可修改）# g+ = RedHat Linux box, g+4, gfortran, MPICH2, FFTWSHELL = /bin/sh# # compiler/linker settings# specify flags and libraries

7、 needed for your compilercc =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.htmlLMPNC =-DLAMMPS_GZIP#

8、MPI library, can be src/STUBS dummy lib# INC = path for mpi.h, MPI compiler settings# PATH = path for MPI library# LIB = name of MPI librarympinc =-I/opt/mpich/i nclude -dmpich_skip_mpicxxmpi_path = -I/opt/mpich/libMPI_ LIB =/opt/mpich/lib/libmpich.a#-lmpich -Ipthread# FFT library, can be -DFFT_NONE

9、 if not using PPPM 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 =-I/opt/fftw/include -DFFT_FFTWFFT_PATH = -I/opt/ffte/libFFT_LIB = /opt/fftw/libfftw.a#-lfftw# additional system libraries need

10、ed by LAMMPS package libraries# 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 libraries gpu_SYSLIB = -lcudartmeam_SYSLIB = -Imeam -gfortranpoems_SYSLIB= -lpoems -lgfortran reax_SYS

11、LIB = -Ireax -Igfortran user-atc_SYSLIB =-IbIas -IIapack meam_SYSPATH = -L/mnt/Imp/Iib/meam poems_SYSPATH= -L/mnt/Imp/Iib/poems reax_SYSPATH = -L/mnt/Imp/Iib/reax user-atc_SYSPATH =gpu_SYSPATH =-L/usr/IocaI/cuda/Iib64# # buiId ruIes and dependencies# no need to edit this section incIude MakefiIe.pac

12、kageEXTRA_INC = $(LMP_INC) $(PKG_INC) $(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

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