[gmx-users] continuing a MD simulation on different architectures

Berk Hess gmx3 at hotmail.com
Thu Apr 2 14:36:20 CEST 2009


As mdrun will tell you in stderr and md.log when you try continuing,
you will have exact continuation, but not binary identical (which you would
not have anyhow if you use dynamic load balancing).
Exact continuation mean perfect physical and chemical reliability.


> Date: Thu, 2 Apr 2009 13:28:21 +0200
> From: spitaleri.andrea at hsr.it
> To: gmx-users at gromacs.org
> Subject: [gmx-users] continuing a MD simulation on different architectures
> Dear all,
> is there any problem to continue (extend) a simulation using a different architecture hardware?
> I have a set of simulations coming from xt4 and xt5 architecture (eepc and csc clusters) and I would
> like to extend the simulation step on my cluster (intel) using the previous cpt file and generating
> the new tpr on my cluster. I did it and it runs, however I was wondering about the physical and
> chemical reliability.
> thanks in advance
> Regards
> andrea
> -- 
> -------------------------------
> Andrea Spitaleri PhD
> Dulbecco Telethon Institute
> c/o DIBIT Scientific Institute
> Biomolecular NMR, 1B4
> Via Olgettina 58
> 20132 Milano (Italy)
> http://biomolecularnmr.ihsr.dom/
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> Fax: 0039-0226434153
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