[gmx-users] GROMACS 4.6-beta2 released

[Roland Schulz]

On Thu, Dec 6, 2012 at 9:42 PM, Yorquant Wang <wangykoo at gmail.com> wrote:

> Hi Mark:
>     There is a new instruction set architecture (*Advanced Vector
> Extensions
> * (AVX)) that can make float calculation in Intel CPU faster two times
> compared with the old instruction set. I want to know if the Gromacs
> developers have a plan to make GMX support AVX. if the GMX can support GMX,
> I think maybe two times speed-up in GMX will be gotten immediately.
>
Yes AVX is supported. But you won't see a 2x speedup.

Roland


>
>   Best
>
> Yukun Wang
> PhD candidate
> Institute of Natural Sciences && College of Life Science, Shanghai Jiao
> Tong University
> Cell phone: 13621806236.
> China Shanghai
>
>
> 2012/12/7 Mark Abraham <mark.j.abraham at gmail.com>
>
> > Hi all,
> >
> > We've updated the GROMACS beta version to fix some bugs both you and we
> > found. We've also added the Adaptive resolution scheme (adResS) to our
> list
> > of new features (though we still have yet to publish a complete list of
> > those!). adResS couples two systems with different resolutions by a force
> > interpolation, which can be used to speed-up atomistic simulations. The
> new
> > source package can be found at
> > ftp://ftp.gromacs.org/pub/gromacs/gromacs-4.6-beta2.tar.gz. Installation
> > instructions still here
> > http://www.gromacs.org/Documentation/Installation_Instructions
> >
> > Please try it out, particularly if you haven't done so already! Also, if
> > everything is smooth sailing, please drop us a line on gmx-users just to
> > say that. We can't tell whether silence is "worked great, nothing to say"
> > or "haven't tried it yet". That will help us judge when things are stable
> > enough to make a real release!
> >
> > Speaking of that, we are keen to make that final release soon. While we
> > can't pick a date yet, we promise that if you give us feedback by
> December
> > 21, then we will make a sincere effort to incorporate the results of that
> > feedback in the final release. In particular, if it's an issue on our
> > Redmine bug report database http://redmine.gromacs.org, then it will be
> > sure to get our attention and consideration. You'll need to register an
> > account to make a bug report (so that we can get back to you), but that's
> > free and easy.
> >
> > We hope to release a current version of our regression test suite next
> > week, and a benchmark set soon.
> >
> > Cheers,
> >
> > Mark Abraham
> > GROMACS development manager
> > --
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>
>
>
> --
> Yukun Wang
> PhD candidate
> Institute of Natural Sciences && College of Life Science, Shanghai Jiao
> Tong University
> Cell phone: 13621806236.
> China Shanghai
> --
> gmx-users mailing list    gmx-users at gromacs.org
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>
>
>
>
>


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