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"

Here you need to replace [Slurm options] with Slurm parameters for the resource requirements of the job. Please find a documentation about the parameters of sbatch on the wiki page about the batch system. Here, we are requesting local scratch space from the batch system and set the variable QCLOCALSCR to $TMPDIR. 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.