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.

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

module load gaussian/g03

# Copy Gaussian input file to compute node scratch space
LS="/scratch/mst3k"
cd $LS 
cp /home/mst3k/gaussian/gaussian.in .

# Define Gaussian scratch directory as compute node scratch space export
GAUSS_SCRDIR=$LS 

g03 < $LS/gaussian.in > $LS/gaussian.out