[gmx-developers] reproducability of md sims

David van der Spoel spoel at xray.bmc.uu.se
Sun Nov 30 09:05:06 CET 2014


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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