[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
More information about the gromacs.org_gmx-developers