[gmx-users] Re: On the choosing of GPU for MD runs
szilard.pall at cbr.su.se
Fri Jan 25 03:26:54 CET 2013
On Mon, Jan 14, 2013 at 7:20 PM, James Starlight <jmsstarlight at gmail.com>wrote:
> 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?
As mentioned before, the memory does not matter as much as the number of
processing cores on the GPUs and their frequency.
- GTX 670: 1344 "CUDA cores" (7 multiprocessors * 192 cores) running at 915
- GTX 640: 384 "CUDA cores" (2 multiprocessors * 192 cores) running at 900
The raw GPU performance with our current algorithms has a roughly linear
relationship with the number of cores and frequency, so the raw GPU kernel
performance difference between 670 and 640 should be around 3.5x. It is a
bit surprising that you've only got 50% higher total performance with the
> 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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