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| software:gromacs:caviness [2019-08-29 17:35] – [Batch job] anita | software:gromacs:caviness [2019-08-30 08:45] – [Batch job] anita |
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| ===== Batch job ===== | ===== Batch job ===== |
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| On Caviness, the template (''/opt/templates/gridengine/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. |