默认环境已经搭好，参考我前几篇文章。从0开始可参考在CentOS上安装MS8.0的详细过程 - 第一性原理 (First Principle) - 计算化学公社 (keinsci.com)
解压
将BIOVIA_2019.MaterialsStudio2019.tgz放入合适的位置并解压。
安装
进入解压后的文件夹
./install
这里设置安装路径，其他都默认，直接回车
Please enter the location in which to install Materials Studio 2019
The location where Materials Studio will be installed is <install location>/MaterialsStudio19.1
[/opt/BIOVIA] /share/BIOVIA
这里默认18888端口，可以用' netstat -ntulp | grep 18888 或者 netstat -ln | grep 18888 '检查端口是否被占用
Would you like to specify an alternative Gateway port number (default is 18888)
[N]
报错
Copying 1187 files to /share/BIOVIA/BIOVIA_LicensePack
Copying 1 files to /share/BIOVIA/BIOVIA_LicensePack/Logs/Installer.log
Completed installing License Pack 2019 at /share/BIOVIA/BIOVIA_LicensePack
Check log file [ /share/BIOVIA/BIOVIA_LicensePack/Logs/Installer.log ] for more information.
Installation Complete.
Running installation ...
error: Failed dependencies:
redhat-lsb-core is needed by MaterialsStudio1-19.1.0-2353.x86_64
redhat-lsb-core is needed by MaterialsStudio2-19.1.0-2353.x86_64
RPM installation failed. at /share/MaterialsStudio2019/lib/BIOVIA/MSInstall.pm line 29, <STDIN> line 9.
这里缺少了redhat-lsb-core，csh 包，yum安装
yum install csh redhat-lsb-core -y
继续安装
选择99
Starting Materials Studio gateway: [ OK ]
1) Enter temporary license password
2) Set connection to license server
3) List command line license administration tools
99) Finished with license configuration
Choose one of the above options: 99
Exiting program
安装证书
将证书放在安装路径的Licenses文件夹下
/opt/BIOVIA/BIOVIA_LicensePack/Licenses
再进入
/opt/BIOVIA/BIOVIA_LicensePack/etc
执行
[root@mgt etc]# chmod +x lp_profile
[root@mgt etc]# ./lp_profile
[root@mgt etc]# ./lp_server_check
没出问题就验证成功了
测试
[root@mgt BIOVIA]# ls
BIOVIA_LicensePack MaterialsStudio19.1
[root@mgt BIOVIA]# mkdir BIOVIA_test && cd BIOVIA_test
sbatch脚本
#!/bin/bash
#SBATCH -N 1 # 指定节点数量
#SBATCH -n 1 # 指定计算核数
#SBATCH --ntasks-per-node=1 # 每节点运行核心数
#SBATCH --partition=normal # 指定队列
#SBATCH --output=%j.out # %j是作业号，把标准输出文件定义为JOBID.out
#SBATCH --error=%j.err # %j是作业号，把标准错误文件定义为JOBID.err
# 更新环境变量，加入Materials Studio 相关路径
export PATH=/share/BIOVIA/MaterialsStudio19.1/etc/CASTEP/bin:$PATH
export PATH=/share/BIOVIA/MaterialsStudio19.1/etc/DMol3/bin:$PATH
export PATH=/share/BIOVIA/MaterialsStudio19.1/etc/Scripting/bin:$PATH
# 设置输入文件名
inputfile=Cu
# 执行CASTEP计算
RunCASTEP.sh -np $SLURM_NTASKS $inputfile &> output.log
放入测试文件
[root@mgt BIOVIA_test]# sbatch run.sh && squeue
Submitted batch job 7
JOBID PARTITION NAME USER ST TIME NODES NODELIST(REASON)
7 normal run.sh root PD 0:00 1 (None)
[root@mgt BIOVIA_test]# ls
0100963.pid 98716 Cu.castep Cu.status.dat run.sh
7.err Castepexe.log Cu.cell mpd.hosts std_err.txt
7.out core Cu.param output.log std_out.txt
[root@mgt BIOVIA_test]# cat Cu.castep
Job started on host mgt
at Thu Apr 18 16:04:23 2024
+-------------------------------------------------+
| |
| CCC AA SSS TTTTT EEEEE PPPP |
| C A A S T E P P |
| C AAAA SS T EEE PPPP |
| C A A S T E P |
| CCC A A SSS T EEEEE P |
| |
+-------------------------------------------------+
| |
| Materials Studio CASTEP version 2019 |
| Ab Initio Total Energy Program |
| |
| Authors: |
| M. Segall, M. Probert, C. Pickard, P. Hasnip, |
| S. Clark, K. Refson, J. R. Yates, M. Payne |
| |
| Contributors: |
| P. Lindan, P. Haynes, J. White, V. Milman, |
| N. Govind, M. Gibson, P. Tulip, V. Cocula, |
| B. Montanari, D. Quigley, M. Glover, |
| L. Bernasconi, A. Perlov, M. Plummer, |
| E. McNellis, J. Meyer, J. Gale, D. Jochym |
| J. Aarons, B. Walker, R. Gillen, D. Jones |
| T. Green, I. J. Bush, C. J. Armstrong, |
| E. J. Higgins, E. L. Brown, M. S. McFly, |
| J. Wilkins, B-C. Shih, P. J. P. Byrne |
| |
| Copyright (c) 2000 - 2018 |
| |
| Please cite |
| |
| "First principles methods using CASTEP" |
| |
| Zeitschrift fuer Kristallographie |
| 220(5-6) pp. 567-570 (2005) |
| |
| S. J. Clark, M. D. Segall, C. J. Pickard, |
| P. J. Hasnip, M. J. Probert, K. Refson, |
| M. C. Payne |
| |
| in all publications arising from |
| your use of CASTEP |
| |
+-------------------------------------------------+
| |
| http://www.castep.org |
| |
+-------------------------------------------------+
This version was compiled for x86_64-rhel6-intel18.0 on Oct 16 2018
Code version: 8027
Intel(R) Math Kernel Library Version 2018.0.3
Fundamental constants values: CODATA 2014
License checkout of MS_castep successful
