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<markdown>
# 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)


</markdown>
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