[gmx-users] How to tune number of CPUs for a run?

Pablo Englebienne p.englebienne at tue.nl
Wed Nov 4 15:52:57 CET 2009

Hi all,

I'm having some trouble running simulations with increasing number of 
CPUs. What parameters should I modify to make sure that the simulation 
would run with a specific number of processors? Or, having access to a 
large number of processors, how to select the number of CPUs to request?

Besides this, should the PP/PME reported by grompp always fall in the 
range 0.25-0.33? What if it is lower (e.g., 0.16)?

I'm attaching an mdrun logfile of a failed run.

Thanks for suggestions,

Pablo Englebienne, PhD
Institute of Complex Molecular Systems (ICMS)
Eindhoven University of Technology, TU/e
PO Box 513, HG -1.26
5600 MB Eindhoven, The Netherlands
Tel +31 40 247 5349

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