auto_pbs

The purpose of this repo is to simplify setup and submission of Portable Batch System (PBS) jobs. This script is currently designed to run PBS jobs doing gaussian calculations. If you are interested in how the scripts work, see the README in the scripts section.

Installing the Script

1. Login to the server used to submit PBS jobs.
2. Clone this repo using the following command:

git clone https://github.com/icolwell/auto_pbs.git

Running the Script

Simply place gaussian input (.inp) files in the auto_pbs/input/ directory and run the script using the following command.

bash auto_pbs/scripts/submit_gaussian.bash

A test input file of a hydrogen molecule is included. Run this first to ensure everything is working properly. Output, checkpoint and formatted checkpoint files will be generated in the output directory. A log showing the steps performed by the script will be available in the log directory.

Note about input files

Do not place %Chk= directives at the top of the input file. Checkpoint files are handled automatically by the script.