...
If you need support in using this software or example job scripts please click pc2-support@uni-paderborn.de.
Using GaussView
We provide GaussView 6.1.1 via JupyterHub on our systems for all Gaussian 16 installations.
An explanation how to use GaussView on our systems can be found here.
Computation with multiple CPUs on one or more compute nodes
...
| Code Block | ||
|---|---|---|
| ||
#!/usr/bin/env bash
#SBATCH --job-name=g16cafe
#SBATCH --nodes=2
#SBATCH --ntasks-per-node=1
#SBATCH --cpus-per-task=128
#SBATCH --time=00:10:00
#SBATCH --partition=gpu
#SBATCH --gres=gpu:a100:4
#
# load Gaussian 16
#
module reset
module load chem/gaussian/g16/c02
#
# create Gaussian scratch
#
MYSCRATCH=$(mktemp -d G16.XXXXX)
export GAUSS_SCRDIR=${MYSCRATCH}
#
# run Gaussian computation
#
cnodes=$(scontrol show hostnames | paste -s -d,)
g16 -w=${cnodes} caffeine.com |
Further information
Useful information for running Gaussian computation with the checkpoint file.