三、编译安装lammps 安装前首先要安装fftw,mpich 1.安装fftw 下载fftw-2.1.5.tar.gz 下载地址:http://www.fftw.org/download.html $tar xvzf fftw-2.1.5.tar.gz $cd fftw-2.1.5 $sudo ./configure --prefix=/opt/mathlib/fftw215-gnu –enable-float $sudo make $sudo make install 2.安装mpich 下载mpich.tar.gz下载地址:http://www.sccas.cn/gb/learn/learn1/200604110001.html $tar xvzf mpich.tar.gz $cd mpich-1.2.7p1/ $./configure--prefix=/opt/mpich-gnu -rsh=ssh $sudo make $sudo make install 3.安装lammps 下载地址:http://lammps.sandia.gov/download.html 要切换到根用户 $sudo -i $tar xvzf lammps-upgrade.tar.gz $cd lammps-28Oct08/ $cd src $gedit MAKE/Makefile.linux 修改mpich和fftw的安装路径.把里面的内容替换为如下内容 # linux = RedHat Linux box, Intel icc, MPICH2, FFTW
SHELL = /bin/sh
# --------------------------------------------------------------------- # compiler/linker settings # specify flags and libraries needed for your compiler
# 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
# 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