[gmx-users] PME nodes

David van der Spoel spoel at xray.bmc.uu.se
Sat Jun 6 12:34:15 CEST 2009

XAvier Periole wrote:
> Dears,
> I am having troubles finding the better balance between the PME CPUs and 
> the rest.
> I played with the rdd, rcon and -npme options but nothing really appears 
> very
> straightforwardly best.
> I'd appreciate if some of you could post their experience in that 
> matter. I mean the
> number of pme nodes as compared the total number of CPUs used.
> I think this info as been discussed recently on the list but the archive 
> is not accessible.
> It may matter that I have a system containing about 70000 atoms, a 
> protein in a bilayer.

g_tunepme in the CVS is your friend here. Carsten Kutzner is the author 
of this program.

> Best,
> XAvier.
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David van der Spoel, PhD, Professor of Biology
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se

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