[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:
> Hi,
> 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.  
> Greetings,
> Florian
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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