[gmx-developers] repeatability of runs?

Shirts, Michael R. (mrs5pt) mrs5pt at eservices.virginia.edu
Mon Feb 16 04:31:49 CET 2015

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!

Michael Shirts
Associate Professor
Department of Chemical Engineering
University of Virginia
michael.shirts at virginia.edu
(434) 243-1821

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