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. 
#SBATCH --mem=1G           # memory required, in units M,G or T, up to 246G.
#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
 
# 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.  It will one run one thread per allocated CPU core.
g16 your_input_file.gjf