[gmx-users] Query about GPU version of Gromacs

Mark Abraham mark.j.abraham at gmail.com
Fri Nov 23 16:27:15 CET 2012


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!


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
> --
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