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Durham University

Advanced Research Computing

Gaussian

Gaussian is available through software modules that must be loaded to make the software accessible. To see which versions are installed, and to load an appropriate version, type e.g:

module avail gaussian
module load gaussian/G16.B01

Gaussian can be run using a job script similar to the one below. Further advice on configuring jobs on Hamilton can be found on the Running jobs page.

#!/bin/bash
# Request resources
#SBATCH -p shared # SLURM queue. Use 'long' for jobs longer than 3 days.
#SBATCH -t 00-01:00:00 # job time limit, in the format dd-hh:mm:ss
#SBATCH -c 1 # number of cores to allocate. Gaussian will run 1 thread per core.
#SBATCH --mem=1G # memory required, in units M,G or T. Standard-sized nodes have 250G.
#SBATCH --gres=tmp:1G # temporary disk space on compute node, up to 400G.

# Load the Gaussian module and set up the Gaussian environment

module load gaussian/G16.B01
unset OMP_PROC_BIND
unset OMP_PLACES

# Gaussian can create large, temporary files. The following line ensures that these are stored locally on
# the compute node for better job performance. $TMPDIR is automatically removed when the job ends:

export GAUSS_SCRDIR=$TMPDIR

# Warning! Gaussian checkpoint files should not be stored in $TMPDIR. Place them in your /nobackup directory by adding
# a line at the start of your Gaussian input file:
# %Chk=/nobackup/your_username/your_directory/filename
# run Gaussian
g16 your_input_file.gjf