[gmx-users] Regarding Performance Tuning for GROMACS

[Justin Lemkul]

On 7/17/14, 12:39 PM, vidhya sankar wrote:
> Hai Justin Thank you for your Previous Reply
>
> Is there is Any Restrictions in usage of Number of Processor (in Clustering ) for Performance Tuning in gromacs 4 and After Version. especially when i use PME
>
> When I surf I got the Following Link
>
>
> http://www.mpibpc.mpg.de/262136/PosterHuenfeld2009.pdf
>
>
>
>
> Please give me the Brief Detail and Guidance.
>

Benchmarking and tuning should always be done.  There are limits to the number 
of processors, but they are dependent upon system size and related to DD. 
Generally Gromacs can scale to a few hundred atoms per core.

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul

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