[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:
> 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
> 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.
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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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