[gmx-users] Mistake in manpage/manual?

[Berk Hess]

Hi,

This is a bit confusing.
npme refers to the number of grid cells in the x and y dimension.

You can now use any number.
But a high parallelization you will get the best performance
when nkx and nky are divisible by npme.

Berk


> From: cseifert at bph.ruhr-uni-bochum.de
> To: gmx-users at gromacs.org
> Date: Tue, 14 Oct 2008 19:45:53 +0800
> Subject: [gmx-users] Mistake in manpage/manual?
> 
> Hi.
> 
> I think, I found a mistake in the new manual/manpage.
> 
> Gromacs-4.0 manual(page 279) and manpage for mdrun:
> 
> "For good load balancing at high parallelization, npme should be
> divisible by the number of PME nodes."
> 
> If I got it right, than npme should be the the number of PME nodes. So
> even for prime # of CPUs it is always 1.
> 
> Greetings,
> Christian.
> 
> -- 
> M. Sc. Christian Seifert
> Department of Biophysics
> University of Bochum
> ND 04/67
> 44780 Bochum
> Germany
> Tel: +49 (0)234 32 28363
> Fax: +49 (0)234 32 14626
> E-Mail: cseifert at bph.rub.de
> Web: http://www.bph.rub.de
> 
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