Hi Pengfei,
if you did that on multiple cores, than this is OK if the results diverge
slowly with the number of steps.
Even though the seed is the same, the order in which the cores are called
by the master may not be the same in the second run. As a result, the order
of the real numbers in the sums may be different, and that can lead to
slight differences in the sum values, which can accumulate over multiple
steps. Perhaps there are other reasons as well.
best, Alexey
On Mon, Jun 5, 2017 at 10:24 AM, Adrian Roitberg <roitberg.ufl.edu> wrote:
> Hi
>
> Not sure what you mean.
>
> Same random seed and same coordinates/prmtop, etc ?
>
> What do you mean by different results ?
>
> Was this amber gpu or what ?
>
> Tell us the details please.
>
> adrian
>
>
> On 6/5/17 11:22 PM, pengfei li wrote:
> > Hi everyone,
> >
> > I have performed two simulations with the same random seed but got
> different results. Except the random seed, what are the other factors that
> influence the reproducibility of the MD simulation? Thanks!
> >
> > Best regards,
> > Pengfei
> > _______________________________________________
> > AMBER-Developers mailing list
> > AMBER-Developers.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber-developers
>
> --
> Dr. Adrian E. Roitberg
> University of Florida Research Foundation Professor
> Department of Chemistry
> University of Florida
> roitberg.ufl.edu
> 352-392-6972
>
>
> _______________________________________________
> AMBER-Developers mailing list
> AMBER-Developers.ambermd.org
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>
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Received on Tue Jun 06 2017 - 22:00:03 PDT
