[gmx-users] Scaling on superclusters
David van der Spoel
spoel at xray.bmc.uu.se
Wed Jan 26 08:55:18 CET 2005
On Wed, 2005-01-26 at 08:06 +0100, Florian Haberl wrote:
> has anyone been tried to run gromacs on some more cpus, let me say > 100 cpus
> up to 1000 ( for example on a sgi altix, Itanium-2 with numalink). Will
> there be still scaling or will there be a limit by the non parallel part of
> gromacs, and where will there be this limit?
I will try next week. I'm not sure people have really tried with more
than 32 CPUs. 32 works for large problems (e.g. 100,000 atoms) and
without PME (although a fix for that is underway).
> Other question is which test system or even useful system can there be taken,
> cause this rather small once from the benchmark will not work.
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
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://xray.bmc.uu.se/~spoel
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