[gmx-users] Re: On the choosing of GPU for MD runs

James Starlight jmsstarlight at gmail.com
Mon Jan 14 19:20:36 CET 2013

1)As I understood from nvidia site at present time GPU's from the
tesla serie are the best for the calculations like md. For instasnce
NVIDIA Tesla C2075 have performance ~ 1 TFLOPS in the
single-precission calculations. I wounder to know how many 8-core CPU
must have typical cluster to obtain such performance ? Have someone
tried to use tesla GPU with gromacs ? What real performance in ns\day
have been obtained with the explicit solvent systems?

2) Today I performed test gpu-based calculation with 2 different gpu's
( GTX 670 vs GT 640). Both of that gpu's have the same GPU frequency
but GTX 670 has 256 bit memory interface width with ddr5 ram worked on
higher frequency. As the result I've obtained 50% more perfomance with
the GTX 670. Does the memory interface width as well as ram frequency
affect on total GPU performance in addition to GPU frequency?


2013/1/14 James Starlight <jmsstarlight at gmail.com>:
> Dear Gromacs Users!
> I wounder to know some detailes about choosing of the gpu for md with
> gromacs. In particular on what properties of the videoadapter should I
> pay most attention ? What modern gpu nvidia-series might give best
> performance (gtx 6xx, tesla or quadro series) ? Could you provide me
> with some bechmarks besides the information present on the Gromacs web
> ?
> For instance with the gpu Geforce GTX 670 + core i5 (4 cores) I have
> performance 10ns\day for explicit system with 67000 atoms ( protein in
> tip3p water). Have someone better results with common home-like
> desktop? :)
> James

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