Hi all, I'd be interested to know about people's experiences with Gromacs on US national computing centers. Which machines have it set up to scale the best? We're putting in an XSEDE request soon, and I'm trying to figure out which resource to request. Our system is semi-coarse-grained, using reaction field electrostatics, so we don't have to worry about PME. Of course, couldn't hurt to know about PME scaling as well. I'm interesting scalings with 100K - 300K atoms.
Of course, best performance will probably change with 4.6 because of all the setup tweaks, but let's start with 4.5 scaling info! Best, ~~~~~~~~~~~~ Michael Shirts Assistant Professor Department of Chemical Engineering University of Virginia michael.shi...@virginia.edu (434)-243-1821 -- 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/Support/Mailing_Lists/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/Support/Mailing_Lists
