[gmx-developers] reproducability of md sims

Berk Hess hess at kth.se
Sun Nov 30 11:17:35 CET 2014


There is documentation on this somewhere.
Even when running with MPI and/or OpenMP simulations should be reproducible when ran on an identical run setup. The only things that usually matter, and which -reprod should turn off, are dynamic load balancing and FFTW kernel choice by timing.
You can mail me your tpr and I can have a look.


BerkOn Nov 30, 2014 9:05 AM, David van der Spoel <spoel at xray.bmc.uu.se> wrote:
> Hi, 
> I'm trying to test reproducibility of simulations of liquids. The 
> simulation systems are flexible (no constraints) and run with the 
> -reprod flag, starting from the same tpr, on a single core. However 
> after a few hundred fs the energy starts to diverge. 
> Are there factors impacting the reproducibility that are not controlled 
> by the -reprod flag? 
> -- 
> 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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