[gmx-users] GROMACS 4.6.4 is released

Mark Abraham mark.j.abraham at gmail.com
Thu Nov 14 13:47:49 CET 2013


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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