[gmx-users] pme_order and fourierspacing

[David van der Spoel]

On Fri, 2002-10-04 at 11:08, Christoph Freudenberger wrote:
> hi there,
> 
> It has been noted in the manual as well as here in the list, that
> the scaling of pme in parallel execution can be improved by
> increasing pme_order and fourierspacing.
> 
> I'm just playing around with the values a little bit, but I'm
> not quite sure which is the best option.
> I just tried
> 
> pme_order = 8 / fourierspacing = 0.48
> 
> vs
> 
> pme_order =10 / fourierspacing = 1.20

try comparing to the the default:
pme_order = 4 / fourierspacing = 0.12


-- 
Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel
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