[AMBER] T-REMD Reproducibility - Cluster v.s Desktop

From: Thiago Lipinski Paes <thiagopaes.gmail.com>
Date: Fri, 25 Sep 2015 13:11:55 -0300

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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Received on Fri Sep 25 2015 - 09:30:03 PDT