This is an old revision of the document!
Gromacs on Caviness
Templates for Slurm job submission scripts are available for batch GROMACS jobs in /opt/templates/slurm/applications/gromacs. Copy and edit the template based on your job by following the usage described in gromacs.qs.
It is always a good idea to periodically check in
/opt/templates/slurm/applications/gromacs for changes in existing templates, or the addition of new templates, designed to provide the best performance for a particular version of GROMACS on that cluster.
Batch job
On Caviness, the template (/opt/templates/slurm/applications/gromacs.qs) provides a number of options to provide the best performance, but you must read the comments and set the options accordingly for your job. By default the template uses double-precision (md_rund), however commenting out GROMACS_DOUBLE_PRECISION=YES will specify the single-precision version (md_run) instead.