# Amber # PyMol # VMD # Gaussian 16 ## 1. Outline To install `g16` to a server, you should: 1. copy the directory `olive:/home/xuelab/g16` to a server's `/home/usr/share` ``` rsync -avh --info=progress2 olive:/home/xuelab/g16/ /home/usr/share/g16 ``` 2. run the command ``` setfacl -d -m u::rwx,g::rwx,o::r-x /home/usr/share/g16/scratch ``` ## 2. Details ### 2.1 Downloading The site license has been purchased by several departments in Tsinghua University, such as `Department of Chemistry`, `School of Environment`, `School of Pharmaceutical Sciences`, and `the Key Lab for Advanced Materials Processing Technology`. So we don't need to buy one. If you don't want to contact one of them, you can download it from some websites, such as RuTracker.org. ### 2.2 Installation Just unzip the zip file. Maybe the file is in format `.tbJ` or `.tbz`. Don't worry, the command `tar -xvf FILENAME` works. ### 2.3 Configurations According to sob, some lines shall be added to the `.bashrc`. I write them into a `.sh/.csh` file. ``` #!/bin/bash export g16root=/home/usr/share export GAUSS_SCRDIR=/home/usr/share/g16/scratch # export PGI_FASTMATH_CPU=sandybridge # enabled on Marine/Green, with AMD CPU source $g16root/g16/bsd/g16.profile ``` - GAUSS_SCRDIR This directory is for the storage of tmp files. To allow every user to write file in the directory, the file permission shall be updated. ``` setfacl -d -m u::rwx,g::rwx,o::r-x /home/usr/share/g16/scratch getfacl /home/usr/share/g16/scratch ``` - PGI_FASTMATH_CPU This variable shall be enabled on `marine` and `green`, for their CPU brand is AMD. ### 2.4 Ref: [Gaussian的安装方法及运行时的相关问题](http://sobereva.com/439) [Gaussian16 C.01 在AMD ZEN3上面仍存在兼容性问题](http://bbs.keinsci.com/thread-27652-1-1.html)