[gmx-users] Re: gmx-users Digest, Vol 103, Issue 111

[Pruthvi Bejugam]

Thank you so much Dr. Mark,

                                       If I install the normal version of
Gromacs in my nvidia GPU Tesla M2090, intel quartz core processor, what
would be the difference in performance of Gromacs in terms of speed and
accuracy, when we compare with
GPU version of Gromacs. can you suggest me how can i improve the
performance in that GPU (Even though i install a Normal version of
Gromacs). Any suggestions or help would be highly appreciated.


Thank you again.

----------------------------------------------------------------------
>
>
> Message: 6
> Date: Fri, 23 Nov 2012 16:27:15 +0100
> From: Mark Abraham <mark.j.abraham at gmail.com>
> Subject: Re: [gmx-users] Query about GPU version of Gromacs
> To: Discussion list for GROMACS users <gmx-users at gromacs.org>
> Message-ID:
>         <CAMNuMATZtj=g4Y9EuNa0e+bG4yUjagxnu20==
> fwkrYkiCioDhQ at mail.gmail.com>
> Content-Type: text/plain; charset=ISO-8859-1
>
> Hi,
>
> The GPU functionality available in GROMACS 4.5 based on OpenMM is likely to
> be deprecated because we lack the resources to continue to support it - as
> you can see from the limited documentation you can see for it on our
> website. I would advise against attempting to build or use anything other
> than an official GROMACS release.
>
> The good news is that the upcoming GROMACS 4.6 release will have native GPU
> support for a much larger range of algorithms than have been available
> previously. Unfortunately, we still can't provide a timeline for that
> release yet. Portability, reliability, high performance and rapid
> time-to-market tend to be mutually exclusive, I'm afraid!
>
> Mark
>
> On Fri, Nov 23, 2012 at 10:53 AM, Pruthvi Bejugam <pruthvi.nccs at gmail.com
> >wrote:
>
> > Hai all,
> >
> >            Can any body suggest me which is most stable version of
> > GPU-GROMCS. and as far as Gromacs site is concerned currently all the
> > versions are unstable. If there is no stable version for GPU is available
> > then when would a stable version for GPU would be released.
> >
> > and another query is when i was compiling this
> >
> > gromacs-4.5-GPU-beta2_linux-X86_64.tar.gz (Unstable)
> >
> >  GPU version of Gromacs i get path error where it is showing that gcc
> > compiler is not at the
> > given path even though path for all the gcc compilers remains the same.
> >
> > any suggestions would be greatly appreciated.
> >
> > Thank you,
> >
> > --
> > PruthviRaj Bejugam,
> > Junior Research Fellow,
> > Lab. No.9 (New Building)
> > Computational and Systems Biology Lab,
> > National Centre for Cell Science,
> > Ganeshkhindh, Pune, INDIA 411007
>