[gmx-developers] repeatability of runs?

David van der Spoel spoel at xray.bmc.uu.se
Mon Feb 16 08:27:30 CET 2015

On 2015-02-16 04:31, Shirts, Michael R. (mrs5pt) wrote:
> Hi, all-
> Is anyone else having issues with repeatability of runs?  When I start
> from the same tpr using one thread (to avoid load rebalancing) on the same
> machine, I find that it diverges after the first step.  It appears to be
> an issue with the virial.  Any thoughts?  It seems like the code should be
> binary repeatable at this level.  Makes it hard to debug a problem!
Did you try the -reprod option?
> Best,
> ~~~~~~~~~~~~
> Michael Shirts
> Associate Professor
> Department of Chemical Engineering
> University of Virginia
> michael.shirts at virginia.edu
> (434) 243-1821

David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se

More information about the gromacs.org_gmx-developers mailing list