[gmx-users] GPU cards supported by Gromacs?

[Jian Yin]

Yes, I was referring to the issues Amber users detected on the 780Ti.

Best,

Jane

On Wed, Nov 5, 2014 at 8:08 AM, Szilárd Páll <pall.szilard at gmail.com> wrote:

> On Wed, Nov 5, 2014 at 1:32 PM, Justin Lemkul <jalemkul at vt.edu> wrote:
> >
> >
> > On 11/5/14 3:02 AM, Carsten Kutzner wrote:
> >>
> >>
> >> On 05 Nov 2014, at 00:20, Jian Yin <janeyin600 at gmail.com> wrote:
> >>
> >>> Thanks Carsten! But as far as I know the 780Ti cards are known to have
> >>> issues with reproducibility.
> >>
> >> Really? Never had problems with these cards.
> >> What kind of issues do you mean?
> >>
> >
> > Saw this a little while back from the AMBER team:
> >
> > http://archive.ambermd.org/201406/0289.html
>
> See my reply in another thread:
> http://permalink.gmane.org/gmane.science.biology.gromacs.user/72883
>
> If there are 780 Ti users out there who want to do a bit of testing,
> some extended memtest runs that exercise the GPU memory could be used
> to detect the issue the AMBER developers mention. However without
> proof of actual data corruption with GROMACS, I'd still not flag 780
> Ti's as bad GPUs.
>
> --
> Szilárd
>
> > -Justin
> >
> >
> >> Carsten
> >>
> >>> Not sure if the 980s have been well tested.
> >>> Much appreciated if anyone could provide such information about how
> >>> reliable the 980s are.
> >>>
> >>> Best,
> >>>
> >>> Jane
> >>>
> >>> On Tue, Nov 4, 2014 at 1:36 PM, Carsten Kutzner <ckutzne at gwdg.de>
> wrote:
> >>>
> >>>> Hi,
> >>>>
> >>>> On 04 Nov 2014, at 22:33, Jian Yin <janeyin600 at gmail.com> wrote:
> >>>>
> >>>>> Hi there!
> >>>>>
> >>>>> I just wonder what is the fastest GPU cards supported by Gromacs so
> >>>>> far,
> >>>>
> >>>> The NVIDIA GTX 780Ti and 980 will give you a lot of performance
> >>>> for your money.
> >>>>
> >>>> Carsten
> >>>>
> >>>>> and are there any hardware level inducing bugs we need to be aware
> of.
> >>>>>
> >>>>> Best,
> >>>>>
> >>>>> Jane
> >>>>>
> >>>>> --
> >>>>> Dr. Jane Yin
> >>>>> Postdoctoral Researcher
> >>>>> 3105 Gilson Lab Office
> >>>>> Skaggs School of Pharmacy and
> >>>>> Pharmaceutical Sciences, UCSD
> >>>>> 9500 Gilman Dr., La Jolla, CA 92093-0736
> >>>>> --
> >>>>> Gromacs Users mailing list
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> >>>> --
> >>>> Dr. Carsten Kutzner
> >>>> Max Planck Institute for Biophysical Chemistry
> >>>> Theoretical and Computational Biophysics
> >>>> Am Fassberg 11, 37077 Goettingen, Germany
> >>>> Tel. +49-551-2012313, Fax: +49-551-2012302
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> >>>
> >>>
> >>>
> >>> --
> >>> Dr. Jane Yin
> >>> Postdoctoral Researcher
> >>> 3105 Gilson Lab Office
> >>> Skaggs School of Pharmacy and
> >>> Pharmaceutical Sciences, UCSD
> >>> 9500 Gilman Dr., La Jolla, CA 92093-0736
> >>> --
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> >>
> >>
> >>
> >> --
> >> Dr. Carsten Kutzner
> >> Max Planck Institute for Biophysical Chemistry
> >> Theoretical and Computational Biophysics
> >> Am Fassberg 11, 37077 Goettingen, Germany
> >> Tel. +49-551-2012313, Fax: +49-551-2012302
> >> http://www.mpibpc.mpg.de/grubmueller/kutzner
> >> http://www.mpibpc.mpg.de/grubmueller/sppexa
> >>
> >
> > --
> > ==================================================
> >
> > 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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-- 
Dr. Jane Yin
Postdoctoral Researcher
3105 Gilson Lab Office
Skaggs School of Pharmacy and
Pharmaceutical Sciences, UCSD
9500 Gilman Dr., La Jolla, CA 92093-0736