what do you mean by the results not being the same? the initial MD differ,
or the overall results (populations etc)?
using different compiler or CPU (or # threads for MPI) can cause divergence
in the MD run fairly quickly. results must be well converged to be reliable
across different machines (or even across runs on the same machine with
different random seeds).
On Fri, Sep 25, 2015 at 12:11 PM, Thiago Lipinski Paes <thiagopaes.gmail.com
> wrote:
> Dear Amberists,
> I'm trying to analyze the behavior of a T-REMD simulation both on Cluster
> and Desktop, using MPI.
> I'm using the same .mdins (with a fixed ig=77777) to see if I can reproduce
> my Desktop results, but faster.
> I'm using 14 replicas (ng=14), with ng=70 (Cluster) and ng=28 (Desktop).
> The results are not the same.
> Can I say this is an effect of MC-Exchanges? Should I be expecting this
> kind of difference?
>
> Thanks in advance.
>
> thiago
>
> --
>
> Thiago Lipinski Paes
> Computer Engineer - Computer Science MSc - Computer Science PhD Candidate
> Laboratório de Bioinformática, Modelagem e Simulação de Biossistemas
> (LABIO)
> Pontifícia Universidade Católica do Rio Grande do Sul (PUCRS)
> Av. Ipiranga, 6681 - Partenon - Porto Alegre/RS - CEP: 90619-900
> Tel: +55 51 33203611 ext.8602
> _______________________________________________
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>
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Received on Fri Sep 25 2015 - 09:30:04 PDT
