LAMMPS并行版安装

开此帖的目的是因为安装并行版LAMMPS的时候，在网上找了很多教程，并且follow各个step也无错误，但始终没有得到并行版的可执行程序，可能由于此前的教程比较久远的缘故。所以综合了各个版本的教程加上各种搜索后最终搞定，并测试了两三台电脑可行后，分享给大家。

在此默认为电脑是Ubuntu系统，并且电脑已下载LAMMPS, mpich, fftw等
Step1：安装编译器
sudo apt-get install g++
sudo apt-get install build-essential gfortran

Step2: 安装mpich
cd mpich-3.3.3
sudo ./configure --prefix=/home/user/Installer/mpich3   ###安装路径，需自行修改
sudo make
sudo make install

Step3: 安装fftw
cd fftw-3-2.2
sudo ./configure --enable-float --enable-mpi --prefix=/home/user/Installer/fftw3 ### 同上
sudo make
sudo make install

Step4: 修改Makefile.mpi 文件
CC =            mpic++
CCFLAGS =       -g -O3
SHFLAGS =       -fPIC
DEPFLAGS =      -M

LINK =          mpic++
LINKFLAGS =     -g -O
LIB =
SIZE =          size

ARCHIVE =       ar
ARFLAGS =       -rc
SHLIBFLAGS =    -shared

# ---------------------------------------------------------------------
# LAMMPS-specific settings, all OPTIONAL
# specify settings for LAMMPS features you will use
# if you change any -D setting, do full re-compile after "make clean"

# LAMMPS ifdef settings
# see possible settings in Section 2.2 (step 4) of manual

LMP_INC =       -DLAMMPS_GZIP

# MPI library
# see discussion in Section 2.2 (step 5) of manual
# MPI wrapper compiler/linker can provide this info
# can point to dummy MPI library in src/STUBS as in Makefile.serial
# use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts
# INC = path for mpi.h, MPI compiler settings
# PATH = path for MPI library
# LIB = name of MPI library

MPI_INC =       #-DMPICH_SKIP_MPICXX #-I/home/user/Installer/mpich3/include
MPI_PATH =      #-L/home/user/Installer/mpich3/lib
MPI_LIB =       #-lmpich -lmpl -lpthread

# FFT library
# see discussion in Section 2.2 (step 6) of manual
# can be left blank to use provided KISS FFT library
# INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings
# PATH = path for FFT library
# LIB = name of FFT library

FFT_INC =       -DFFT_FFTW3 -I/home/user/Installer/fftw3/include
FFT_PATH =      -L/home/user/Installer/fftw3/lib
FFT_LIB =       -lfftw3

Step5： 常规LAMMPS的安装
cd ~/lammps/src/STUBS/
make
cd ..
make mpi
执行完后在src目录下会生成一个lmp_mpi可执行文件，完成。