[gmx-users] GPU low performance

Justin Lemkul jalemkul at vt.edu
Wed Feb 18 16:46:46 CET 2015

On 2/18/15 10:30 AM, Carmen Di Giovanni wrote:
> Daear all,
> I'm working on a machine with an INVIDIA Teska K20.
> After a minimization on a protein of 1925 atoms this is the mesage:
> Force evaluation time GPU/CPU: 2.923 ms/116.774 ms = 0.025
> For optimal performance this ratio should be close to 1!

Minimization is a poor indicator of performance.  Do a real MD run.

> NOTE: The GPU has >25% less load than the CPU. This imbalance causes
> performance loss.
> Core t (s) Wall t (s) (%)
> Time: 3289.010 205.891 1597.4
> (steps/hour)
> Performance: 8480.2
> Finished mdrun on rank 0 Wed Feb 18 15:50:06 2015
> Cai I improve the performance?
> At the moment in the forum I didn't full informations to solve this problem.
> In attachment there is the log. file

The list does not accept attachments.  If you wish to share a file, upload it to 
a file-sharing service and provide a URL.  The full .log is quite important for 
understanding your hardware, optimizations, and seeing full details of the 
performance breakdown.  But again, base your assessment on MD, not EM.



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

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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