[gmx-users] mdrun_gpu on NVidia Quadro 2000

[Szilárd Páll]

On Tue, Aug 28, 2012 at 1:30 AM, Mauricio Carrillo Tripp
<trippm at gmail.com> wrote:
> Hi,
>
> I was wondering if the numbers I get are reasonable while running the DHFR
> benchmark at:
> http://www.gromacs.org/Documentation/Installation_Instructions/GPUs
>
> As you can see, CPU performance is quite good, but GPU performance is
> really bad
> compared with results on that page for other cards (Tesla, GTX):
>
> Performance [ns/day]:
> *bench            CPU     GPU*
> dhfr-impl-1nm    79.950  45.385
> dhfr-impl-2nm    25.072  44.961
> dhfr-impl-inf    17.597  25.737
> dhfr-solv-PME    24.168   4.454
> dhfr-solv-RF-1nm 33.339   8.594
> dhfr-solv-RF-2nm 6.182    3.008
>
> *Specs*
> CPU: 2x Intel(R) Xeon(R) CPU X5675 @ 3.07GHz (24 Threads)

That's a pair of pretty good CPUs while...

> GPU: Matrox Graphics, Inc. MGA G200eW WPCM450 (rev 0a) NVIDIA Corporation
> GF106GL [Quadro 2000] (rev a1) -- (

this is a low-end GPU, I'd guess equivalent with something like a
GeForce GTS 450 or so.

If you do a rough calculation, the GTX 470 number of the website are
three times larger tan yours and the difference in the processors of a
GTX 470 and Quadro 2000 is 448 cores * 783 MHz / 192 cores * 607 MHz =
3 (not very surprisingly ;)

If you want to get decent performance improvement you'll need faster cards.

--
Szilárd

> http://www.nvidia.com/object/product-quadro-2000-us.html)
> Cuda compilation tools, release 4.2.9, V0.2.1221
> (cudatoolkit_4.2.9_linux_64, gpucomputingsdk_4.2.9)
> OpenMM 4.1.1-Linux64 (Is this a problem? Page says: the current Gromacs-GPU
> release is compatible with OpenMM version 2.0)
> Gromacs 4.5.5 (Compiled from source following directions at the above page)
> Ubuntu 12.04
>
> I do have to use the option: mdrun_gpu -device "OpenMM: force-device=yes" in
> order for Gromacs to run.
>
> If I'm doing things right, then I guess the bad performance is due to my
> "incompatible" card. My question is if this will change/improve with
> Gromacs 4.6?
>
> Thanks!
>
> --
> Mauricio Carrillo Tripp
>
> Biofísica Computacional - Bioinformática
>
>     LAboratorio Nacional de GEnómica para la BIOdiversidad
>
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>
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