[gmx-users] same simulation, different results
David van der Spoel
spoel at xray.bmc.uu.se
Wed May 16 16:12:01 CEST 2007
Stéphane Téletchéa wrote:
> Jim Fonseca a écrit :
>> Thanks a lot--that was it.
>> On May 15, 2007, at 12:42 PM, David van der Spoel wrote:
> Furthermore for a real test case, i would use a monoprocessor run since
> nic interfaces and smp can introduces little artifacts (roundoffs)
> leading to divergence after a few ps, as reported by Robert Duke on the
> AMBER mailing list a while ago.
That sounds unlikely. I think the simulation is deterministic even in
parallel. Gromacs implements its own random number generator (e.g. for
REMD) and hence everything should be reproducible. If not it is a bug.
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://folding.bmc.uu.se
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