On Thu, Feb 28, 2013 at 5:49 AM, Gould, Ian R <i.gould.imperial.ac.uk>wrote:
> Dear All,
>
> Santa has arrived early for us and we have a couple of GTX titans in the
> lab. So here are the GPU benchmark results:
>
>
> JAC_PRODUCTION_NVE - 23,558 atoms PME
> -------------------------------------
> 1 x TITAN GTX: ns/day = 107.76 seconds/ns = 801.78
>
> JAC_PRODUCTION_NPT - 23,558 atoms PME
> -------------------------------------
> 1 x TITAN GTX: ns/day = 111.34 seconds/ns = 775.99
>
NPT is faster than NVE?? How did this happen? NPT actually seems to make
a pretty substantial hit in my experience, somewhere in the neighborhood of
15-20% performance reduction compared to NVT with the same thermostat
(which is what you see in the later tests).
Any ideas how this would happen?
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Thu Feb 28 2013 - 06:00:03 PST
