Hi Adrian,
Thanks for your quick reply.
> On Jun 5, 2017, at 9:24 AM, Adrian Roitberg <roitberg.ufl.edu> wrote:
>
> Hi
>
> Not sure what you mean.
>
> Same random seed and same coordinates/prmtop, etc ?
>
Yes, both the random seed and coordinates/prmtop are the same. The simulations are 500 ps long each.
> What do you mean by different results ?
>
The output files are different (numbers could not match), and final restart files are different.
> Was this amber gpu or what ?
It was pemed.MPI. Both used 16 cpus.
Best regards,
Pengfei
>
> 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
>
>
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Received on Mon Jun 05 2017 - 07:30:05 PDT
