Skip to content

dkonstan/YaleCompChem2020

Folders and files

NameName
Last commit message
Last commit date

Latest commit

 

History

6 Commits
 
 
 
 
 
 
 
 
 
 
 
 

Repository files navigation

Submit Gaussian16 jobs for Yale's Chem 426/526

This will install gausub, which is an easy submitter for Gaussian jobs on Grace.

Install

In your home directory (if you aren't sure, just type cd), type

git clone https://github.com/dkonstan/YaleCompChem2020.git
cd YaleCompChem2020
python setup.py install --user

This should install the submitter gausub.

Usage

Say we have a G16 job: water.com, which is a water molecule (you can find this in examples/water.com)

To submit it, just

gausub water.com

This will prepare a submission script for you and send it to the queue to run. You can check on it by typing

squeue -u <Your NetID>

Once complete, the output will be written to water.log.

If you want to inspect the submission script, it will have the same name as your input, but with a .sh extension (e.g. water.sh)

Options and help

Type gausub --help for a list of command-line options. You can change the time given to the job and number of CPUs here.

(Note that if you want to use more CPUs, you must also change the input file to request a greater number of CPUs. In the Gaussian .com or .gjf file, you must edit %NprocShared=<num CPUs>.)

About

lightly modified from jjgoings YaleCompChem repo

Resources

Stars

Watchers

Forks

Releases

No releases published

Packages

No packages published

Languages