[gmx-users] Experiences with Gromacs scaling on US supercomputer centers?

[Michael Shirts]

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.shirts at virginia.edu
(434)-243-1821