[gmx-users] How to tune number of CPUs for a run?
p.englebienne at tue.nl
Wed Nov 4 15:52:57 CET 2009
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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