[gmx-users] GPU Hardware recommendations

[Justin Lemkul]

On 10/10/16 1:36 PM, Sebastian Stammler wrote:
> Hi GMXers,
>
> My research group wants to buy 1-2 new cluster servers (12 core Intel
> Xeons) with 2-4 graphics cards per server for GPGPU computing. Budget
> ~8k EUR. One of the main targets will be gromacs computations.
>
> Do you have any recommendations on the graphics cards, to get the best
> performance at our budget? We would generally prefer OpenCL over CUDA.
> But I know that CUDA was better supported for gromacs, is that still the
> case in the recent gromacs version? How's the outlook of OpenCL vs. CUDA
> performance for gromacs?
>

Start here:

http://dx.doi.org/10.1002/jcc.24030

There are many recent discussions on performance, OpenCL, etc. in the mailing 
list archive.

-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 629
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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