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

[Berk Hess]

Hi,

Performance in single precision on Tesla cards is often lower than on GTX cards.
The only reason to buy Telsa cards is double precision, reliability and fanless cards for clusters.

I have a GTX 660 Ti, which is much cheaper than a GTX 670, but should have nearly the same
performance in Gromacs, as we are not limited by memory bandwidth.

Cheers,

Berk

----------------------------------------
> Date: Fri, 25 Jan 2013 08:34:03 +0300
> Subject: Re: [gmx-users] Re: On the choosing of GPU for MD runs
> From: jmsstarlight at gmail.com
> To: gmx-users at gromacs.org
>
> Szilárd,
>
>
> thanks for suggestions.
>
> IT's only not quite understand for me in what GPU ( gtx or tesla) I'll
> get best performance with the typical ssystem consisted of 50-80k
> atoms with explicit solvent and PME ( assuming that I'm using small
> cut-offs as you told). For example on the 400$ gtx 670 I have
> performance similar to your at the GTX 680. I't intresting to me is
> there any reason to buy modern tesla card ( which prise is > 2000$ )
>
>
> James
>
> 2013/1/25 Szilárd Páll <szilard.pall at cbr.su.se>:
> > 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
> > Mhz.
> > - GTX 640: 384 "CUDA cores" (2 multiprocessors * 192 cores) running at 900
> > Mhz.
> >
> > 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
> > 670.
> >
> > --
> > Szilárd
> >
> >
> >
> >> James
> >>
> >>
> >>
> >> 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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