[gmx-users] GROMACS 4.6-beta2 released

[Yorquant Wang]

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.

  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