[gmx-users] GROMACS 4.6.4 is released

[jkrieger at mrc-lmb.cam.ac.uk]

Thanks Mark.

On 14 Nov 2013, at 10:20, Mark Abraham <mark.j.abraham at gmail.com> wrote:

> Hi,
> 
> Good question. That is our hope, from the way we have selected and
> implemented the changes in 4.6.x series. Except actual bug fixes, of
> course! The idea is that the new patch release implements the same physics,
> so a restart should be seamless. You can take any 4.6.x and restart it on a
> different number of processors and there should be no observable change
> apart from mdrun warning you that reproducibility is now even more
> impossible. Restarting with a later 4.6.x should work similarly smoothly.
> 
> However, it's completely infeasible for us to test all the possibilities,
> even had we the resources to attempt it. So, I would strongly encourage you
> to test that you can observe no problems before you commit to that
> strategy. As a reviewer, I would expect that you showed that changing your
> black-box method was not a change of method. Throwing away a few
> nanoseconds after the restart should be ample relaxation, if any were
> required.
> 
> Mark
> On Nov 13, 2013 6:31 PM, <jkrieger at mrc-lmb.cam.ac.uk> wrote:
> 
>> Will a simulation from 4.6.1 continue running fine if I upgrade to 4.6.4?
>> 
>>> Hi GROMACS users,
>>> 
>>> GROMACS 4.6.4 is officially released. It contains numerous bug fixes, and
>>> some noteworthy simulation performance enhancements (particularly with
>>> GPUs!). We encourage all users to upgrade their installations from
>> earlier
>>> 4.6-era releases.
>>> 
>>> You can find the code, manual, release notes, installation instructions
>>> and
>>> test
>>> suite at the links below. Note that some tests have been added, and the
>>> manual has changed only in chapter 7 and appendix D.
>>> 
>>> ftp://ftp.gromacs.org/pub/gromacs/gromacs-4.6.4.tar.gz
>>> ftp://ftp.gromacs.org/pub/manual/manual-4.6.4.pdf
>> http://www.gromacs.org/About_Gromacs/Release_Notes/Versions_4.6.x#Release_notes_for_4.6.4
>>> http://www.gromacs.org/Documentation/Installation_Instructions
>>> http://gromacs.googlecode.com/files/regressiontests-4.6.4.tar.gz
>>> 
>>> Happy simulating!
>>> 
>>> The GROMACS team
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