ram bio wrote:
Dear Gromacs Users,

About Gromacs installation on the cluster, we compiled it on both the
login node and the computing nodes. I'd like to know which gromacs
programs can be run on the login node without disturbing all other
users and which ones must be run on the computing nodes (e.g. the MD
program).

The exact answer depends on your workflows. mdrun will always be compute intensive and should almost always be run on the compute nodes (except maybe quickie EM runs). Almost everything else shouldn't need to be run on the compute nodes, except perhaps for the more compute-intensive analysis tools. Those include computing eigensystems and autocorrelations. If the I/O on the login node is much slower than on the compute nodes you may find advantages to shifting some analysis out there, but you have to weigh up the cost of writing scripts to do the work for you.

Mark
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