[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?
> 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
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