[gmx-developers] reproducability of md sims

[David van der Spoel]

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