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