Gaussian

Gaussian is a molecular dynamics program. Local support is not available — please see the Gaussian web site for help. The version on the clusters generally lags behind the current release. In order to run Gaussian on the clusters, a user must be in the Gaussian group. To request that you be added to the group, please use our contact form.

Example SLURM Script

This is a SLURM job command file to run a Gaussian 03 batch job. The Gaussian 03 program input is in the file gaussian.in and the output of the program will go to the file gaussian.out.  The script assumes it will be submitted from the user's /scratch directory.  Copying the input file is optional; the file could be prepared in the submit directory.

#!/bin/bash
#SBATCH --tasks=1
#SBATCH -t 160:00:00
#SBATCH -o gaussian.out
#SBATCH -p standard 
#SBATCH -A mygroup

module load gaussian/g03

cp /home/mst3k/gaussian/gaussian.in .

# Define Gaussian scratch directory as compute node scratch space export
GAUSS_SCRDIR=/scratch/mst3k 

g03 < gaussian.in > gaussian.out