View source for Q-Chem/Batch

You can submit a Q-Chem job (test.inp) in batch mode with the following command:

 sbatch [Slurm options] --tmp=4g --wrap="export QCLOCALSCR=\$TMPDIR; qchem test.in test.out"

{{SlurmOptions}} Here, we are requesting local scratch space from the batch system and set the variable <tt>QCLOCALSCR</tt> to <tt>$TMPDIR</tt>. This will make sure that temporary files are saved on the local hard drive of the compute node, which gives a better performance compared to using a storage system that is attached via network to the cluster.