[gmx-users] best price/performance for GMX?

[Bert de Groot]

Hi all,

We're about to extend our linux cluster and are interested to hear if there's any specific hardware that you, fellow gromacs-ers, recommend.
So far we have a cluster consisting of 40 dual PII/PIII using standard
fast ethernet (100 Mb/s) and our experience is that with a typical system size of about 100.000 atoms using PME, the scaling with LAM-MPI and also MPICH is not very spectacular. So in practice, most jobs are running on a single, two-processor node, which
is not too bad with the speed that gromacs offers, but still for some jobs it would be nice to be able tu use more than two processors.  Would a gigabit ethernet or Myrinet help?
And if yes, how much?

cheers,

Bert

____________________________________________________________________________
Dr. Bert de Groot

Max Planck Institute for Biophysical Chemistry
Theoretical molecular biophysics group
Am Fassberg 11 
37077 Goettingen, Germany

tel: +49-551-2011306, fax: +49-551-2011089

email: bgroot at gwdg.de
http://www.mpibpc.gwdg.de/abteilungen/071/bgroot
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