Thank you Alexey!
Best regards,
Pengfei
> On Jun 6, 2017, at 11:35 PM, Alexey Onufriev <alexey.vt.edu> wrote:
>
> 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
>>
>>
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>> AMBER-Developers.ambermd.org
>> http://lists.ambermd.org/mailman/listinfo/amber-developers
>>
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Received on Wed Jun 07 2017 - 08:30:03 PDT
