Show pageOld revisionsBack to top This page is read only. You can view the source, but not change it. Ask your administrator if you think this is wrong. ====== 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. software/gromacs/caviness.txt Last modified: 2021-04-27 16:21by 127.0.0.1