software:gromacs:caviness

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software:gromacs:caviness [2019-08-30 08:45] – [Batch job] anitasoftware:gromacs:caviness [2020-04-11 10:23] – [Gromacs on Caviness] anita
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 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''. 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''.
  
-<note tip>It is 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.</note>+<note tip>It is always a good idea to periodically check ''/opt/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 ===== ===== 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. 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.
  • software/gromacs/caviness.txt
  • Last modified: 2021-04-27 16:21
  • by 127.0.0.1