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
_______________________________________________
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
