lammps安装（无root权限不联网不配置环境变量）

lammps安装（无root权限不联网不配置环境变量）_nvironment or make variable quip_root must be set_不想翻身的小咸鱼的博客-CSDN博客

 

LAMMPS教程(2)：Linux版LAMMPS安装 - 哔哩哔哩 (bilibili.com)

 

 

 

1、fftw安装

 

2、安装mpi

 

3、lammps的安装

 

 

 

SHELL = /bin/sh

# ---------------------------------------------------------------------
# compiler/linker settings
# specify flags and libraries needed for your compiler

CC =            /home/fluidmech/mpich-install/bin/mpicxx
CCFLAGS =       -g -O3 -std=c++11
SHFLAGS =       -fPIC
DEPFLAGS =      -M

LINK =          /home/fluidmech/mpich-install/bin/mpicxx
LINKFLAGS =     -g -O3 -std=c++11
LIB =
SIZE =          size

ARCHIVE =       ar
ARFLAGS =       -rc
SHLIBFLAGS =    -shared -rdynamic

# ---------------------------------------------------------------------
# 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 3.5 of the manual
# if you change any -D setting, do full re-compile after "make clean"

# LAMMPS ifdef settings
# see possible settings in Section 3.5 of the manual

LMP_INC =       -DLAMMPS_GZIP -DLAMMPS_MEMALIGN=64  # -DLAMMPS_CXX98

# MPI library
# see discussion in Section 3.4 of the 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 -DOMPI_SKIP_MPICXX=1 -I/home/fluidmech/mpich-install/include/
MPI_PATH =      -L/home/fluidmech/mpich-install/lib
MPI_LIB =       -lmpich  -lmpi  -lpthread

# FFT library
# see discussion in Section 3.5.2 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/fftw/include/
FFT_PATH =      -L/home/fftw/lib
FFT_LIB =       -lfftw3

　　

 

 

 

 

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安装的包是有问题的，不能直接  make  yes-all,会造成make mpi 无法编译，报一些错误

推荐安装的包是：

make yes-MANYBODY
make yes-KSPACE
make yes-MOLECULE
make yes-MISC 

make yes-EXTRA-MOLECULE