[gmx-users] Speeding things up
szefczyk at mml.ch.pwr.wroc.pl
Fri Aug 14 13:05:06 CEST 2009
On Fri, Aug 14, 2009 at 10:50:29AM +0200, Berk Hess wrote:
> For systems with vacuum the automatic domain decomposition setup does
> not do a good job. It currently decomposes based on the box dimensions,
> not on the actual atom distribution in the box.
> I was thinking of improving this a bit for 4.1.
> I would guess -dd 4 2 1 will give the best performance.
Thanks, the performance is better indeed. The run time is reduced by 12%
comparing to the default partitioning (8x1x1).
REQUIMTE, & Molecular Modelling & Quantum Chemistry Group,
Department of Chemistry, & Institute of Physical & Theoretical Chemistry,
Faculty of Science, & Wroclaw University of Technology
University of Porto & http://ichfit.ch.pwr.wroc.pl/people/szefczyk
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