Gromacs 2016.4 available on Owens

Thursday, November 30, 2017 - 4:45pm

Gromacs 2016.4 has been installed on Owens; usage is via the module gromacs/2016.4. For information on available executables and installation details see the software page for Gromacs or the output of the respective module help command, e.g.: module help gromacs/2016.4.  Note that initial benchmarking shows a significant (30%) performance improvement over version 5.1.2 for full single node gpu (nodes=1:ppn=28:gpus=1) jobs (for other types of jobs there were no significant performance changes).