[gmx-users] PME scaling

David van der Spoel spoel at xray.bmc.uu.se
Tue Jan 10 19:41:04 CET 2006

Robert Bjornson wrote:
> Hi,
> I'm experiencing very poor scaling when using PME on gromacs-3.3, and
> looking through the list indicates that this is a known issue with
> that release.  However, there was some indication that work has been
> done on parallelizing PME, and that the top of CVS might contain a
> version that is worth trying.

In addition to Erik's answer: can you be more specific? We've seen quite 
decent scaling on up to 16 processors, but depending strongly on the 
size of the system and the interconnect.
> Has anyone tried this?  Did your PME performance improve?  If so, did
> you simply take the top of cvs, or is there a tag that is more likely
> to work successfully?
> thanks,
> Rob Bjornson
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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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