Lammps-安装步骤详解-已测试

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.gz
tar xvf lamps.tar
mv lammps-5Dec10 lmp (重命名为lmp)
cd lmp/src/STUBS
make clean
make
cd /mnt/lmp/src/MAKE
vi Makefile.serial 后出现
# g++ = RedHat Linux box, g++4, gfortran, no MPI,no FFT
SHELL = /bin/sh
# ---------------------------------------------------------------------
# compiler/linker settings
# specify flags and libraries needed for your compiler
CC = g++4 g++4该为g++
CCFLAGS = -g -O
DEPFLAGS = -M
LINK = g++4 g++4改为g++
LINKFLAGS = -g -O
LIB =
ARCHIVE = ar
ARFLAGS = -rc
SIZE = size
# ---------------------------------------------------------------------
然后存档，退出，终端输入
cd /mnt/lmp/src
make clean-all
make serial
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。

mv lmp_serial lmp
2 计算一example
终端输入：
cd /mnt/lmp/e*/shear
cp /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 /mnt
gunzip fftw-.tar.gz (源码包fftw-2.1.5.tar.gz在/mnt下)
tar xvf fftw-.tar
cd fftw-
./configure --prefix=/opt/fftw --enable -float
make
make install (fftw-即安装在/opt/fftw下)
2 安装mpich
终端输入:
cd /mnt
gunzip mpich2-.tar.gz
tar xvf mpich2-.tar
cd /mpich2-
./configure --prefix=/opt/mpich
make
make install (mpich即安装在/opt/mpich下)
然后配置环境变量
终端输入:
cd
vi .bashrc
开始编译为
If [ -f /etc/bashrc ]; then
. /etc/bashrc
fi
expot PATH=/opt/mpich/bin:$PATH
export
LD_LIBRARY_PATH=/opt/mpich/lib:/opt/fftw/lib:$LD_LIBRARY_PATH 3 安装lammps
cd /mnt
tar xvf lammps.tar
mv lammps-5Dec10 lmp
cd /lmp/src
make 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/meam
ls
make –f Makefile.gfortran (安装meam)
cd /mnt/lmp/lib/poems
ls
make –f Makefile.g++
cd /mnt/lmp/lib/reax
ls
make –f Makefile.gfortran
(然后对Makefile.serial文件进行编译)
cd /mnt/lmp/src/MAKE
vi 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 compiler
CC = g++4g++4改为mpic++
CCFLAGS = -g -O
DEPFLAGS = -M
LINK = g++4 g++4改为mpic++
LINKFLAGS = -g -O
LIB =
ARCHIVE = ar
ARFLAGS = -rc
SIZE = size
# ---------------------------------------------------------------------
# LAMMPS-specific settings
# specify settings for LAMMPS features you will use
# LAMMPS ifdef options, see doc/Section_start.html
LMP_INC = -DLAMMPS_GZIP
# 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 library
MPI_INC = -I/opt/mpich/include -DMPICH_SKIP_MPICXX MPI_PATH = -L/opt/mpich/lib
MPI_LIB = -L/opt/mpich/lib -lmpich -lpthread
# FFT library, can be -DFFT_NONE 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 library
FFT_INC = -I/opt/fftw/include -DFFT_FFTW
FFT_PATH = -L/opt/ffte/lib
FFT_LIB = -L/opt/fftw/lib -lfftw
# additional system libraries needed 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 = -lcudart
meam_SYSLIB = -lmeam –lgfortran
poems_SYSLIB= -lpoems -lgfortran
reax_SYSLIB = -lreax -lgfortran
user-atc_SYSLIB = -lblas -llapack
gpu_SYSPATH = -L/usr/local/cuda/lib64
meam_SYSPATH = -L/mnt/lmp/lib/meam
poems_SYSPATH= -L/mnt/lmp/lib/poems
reax_SYSPATH = -L/mnt/lmp/lib/reax
user-atc_SYSPATH =
# ---------------------------------------------------------------------
# build rules and dependencies
# no need to edit this section
include Makefile.package
EXTRA_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 target
lib: $(OBJ)
$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
# Compilation rules
%.o:%.cpp
$(CC) $(CCFLAGS) $(EXTRA_INC) -c $<
%.d:%.cpp
$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@
# Individual dependencies
DEPENDS = $(OBJ:.o=.d)
include $(DEPENDS)
存档退出(esc :wq exit)，终端输入:
cd /mnt/lmp/src
make clean-all
make serial (lammps开始安装，最后可生成lmp_serial的可执行文件) mv lmp_serial lmp
4 并行计算一example
a：终端输入
cd /mnt/lmp/examples/shear
cp /opt/mpich/bin/mpirun /mnt/lmp/e*/shear
cp /mnt/lmp/src/lmp /mnt/lmp/e*/shear
mpirun –np 4 ./lmp<in.shear (lammps开始计算)
b：终端输入
cd /mnt/lmp/e*/shear
/opt/mpich/bin/mpirun –np 4 /mnt/lmp/src/lmp<in.shear。