Re: NAMD parameters +mergegrids +ignoresharing

From: Aron Broom (
Date: Fri Nov 30 2012 - 09:41:04 CST

Hi Norman,

I don't have detailed information about +mergegrids. It was recommended as
an option to speed up my GBIS GPU calculations by one of the NAMD team, and
it worked quite well (~15% increase in performance for a 2k atom GBIS
system on a single GPU). It is not an allowed parameter for CPU
calculations. My initial thought was that it merged the patches in
simulation coordinate space, but I guess it says grids, so I've no real
understanding of what is happening. Apparently it won't hurt accuracy, but
for larger systems it will start to reduce performance.


On Fri, Nov 30, 2012 at 1:49 AM, Norman Geist <> wrote:

> Hi people,****
> ** **
> could someone please explain this two parameters for me, Iíve not found
> any information about it. ****
> Even no idea where you people got them from, just saw you using them.****
> ** **
> Regards****
> ** **
> ~Norman****

Aron Broom M.Sc
PhD Student
Department of Chemistry
University of Waterloo

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