====== Gromacs on Caviness ======

Templates for Slurm job submission scripts are available for batch GROMACS jobs in ''/opt/shared/templates/slurm/applications/gromacs''.  Copy and edit the template based on your job by following the usage described in ''gromacs.qs''.

<note tip>It is always a good idea to periodically check ''/opt/shared/templates/slurm/applications'' 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.</note>

===== Batch job =====

On Caviness, the template (''/opt/shared/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.