1.安装fftw

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最新推荐文章于 2024-10-20 19:13:47 发布

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本文链接：https://blog.csdn.net/weixin_44214857/article/details/115386744

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1.安装fftw

tar zxvf ffw
./configure --prefix()
make
make install

2.安装mpich2

tar zxvf mpich
./configure --prefix()
make 
make install

设置环境变量：

bashrc 通常隐藏需要 ls -al 才显示

export PATH=/home/export/parastor/users/libing/ReSet/setmpich2/bin:$PATH

export LD_LIBRARY_PATH=/home/export/parastor/users/libing/ReSet/setmpich2/lib:$LD_LIBRARY_PATH

3.安装lammps：

tar zxvf lammps
cd lammps/src
make package-status
make yes-all
make no-gpu
make no-kim
make no-user-atc

安装mean

make -f Makefile.gfortran

make -f Makefile.g++

make -f Makefile.gfortran

配置形成可执行文件：

CC =            mpic++
CCFLAGS =       -O
SHFLAGS =       -fPIC
DEPFLAGS =      -M

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

ARCHIVE =       ar
ARFLAGS =       -rc
SHLIBFLAGS =    -shared


LMP_INC =       -DLAMMPS_GZIP

# MPI library, REQUIRED
# see discussion in doc/Section_start.html#2_2 (step 5)
# can point to dummy MPI library in src/STUBS as in Makefile.serial
# INC = path for mpi.h, MPI compiler settings
# PATH = path for MPI library
# LIB = name of MPI library

MPI_INC =       -I/home/export/parastor/users/libing/ReSet/setmpich2/include -DMPICH_SKIP_MPICXX
MPI_PATH =      -L/home/export/parastor/users/libing/ReSet/setmpich2/lib
MPI_LIB =       -L//home/export/parastor/users/libing/ReSet/setmpich2/lib/libmpi.a



FFT_INC =      -I /home/export/parastor/users/libing/Lammps/fftwsetup/include-DFFT_FFTW
FFT_PATH =      -L /home/export/parastor/users/libing/Lammps/fftwsetup/lib
FFT_LIB =       -L /home/export/parastor/users/libing/Lammps/fftwsetup/lib-lfftw

# JPEG library, OPTIONAL
# see discussion in doc/Section_start.html#2_2 (step 7)
# only needed if -DLAMMPS_JPEG listed with LMP_INC
# INC = path for jpeglib.h
# PATH = path for JPEG library
# LIB = name of JPEG library

JPG_INC =
JPG_PATH =
JPG_LIB =

# ---------------------------------------------------------------------
# build rules and dependencies
# no need to edit this section

include Makefile.package.settings
include Makefile.package

开始安装：

make clearn-all
make serical
MV lmp_serial imp