Amber

PyMol

VMD

Gaussian 16

1. Outline

To install g16 to a server, you should:

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

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.

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