[gmx-developers] Re: 4.6.1 soon!

Justin Lemkul jalemkul at vt.edu
Mon Feb 18 14:18:58 CET 2013

Hi All,

I'm assuming fixes to the manual are being considered separately then?  To me, 
we really shouldn't release 4.6.1 unless we have a corresponding manual out at 
least within 24 hr of the code being made public.  In my mind, released code 
necessitates a definitive manual, and there have been questions on the user list 
related to the manual.  There are still some glaring inaccuracies and outdated 
information, mostly in section 6.12 related to GPU usage (basically it needs to 
be scrapped, since OpenMM isn't even fully supported any more) and Appendix A. 
My patch related to environment variables (https://gerrit.gromacs.org/#/c/2055/) 
is basically done since Szilard finished off the last few items, but hasn't even 
been reviewed.


On 2/18/13 8:07 AM, Mark Abraham wrote:
> Hi GROMACS developers,
> There's a release branch constructed, containing a number of minor fixes,
> documentation updates and a few remaining fixes of critical issues. Below is a
> list of commits that are ancestors of the 4.6.1 release patch - please review
> things that you know about!
> https://gerrit.gromacs.org/#q,I60998e3b,n,z New patch release 4.6.1
> https://gerrit.gromacs.org/#q,I9a551260,n,z Update outdated admin things
> https://gerrit.gromacs.org/#q,Iba5b4c66,n,z Fixes for install guide page.
> https://gerrit.gromacs.org/#q,Ia0a571d2,n,z Updated install guide
> https://gerrit.gromacs.org/#q,I33495d57,n,z Uncrustified code changes since 4.6
> https://gerrit.gromacs.org/#q,If96fd044,n,z Bump shared object version to 8
> https://gerrit.gromacs.org/#q,I79a06b20,n,z fixed issues with FEP soft-core and
> cut-off's
> https://gerrit.gromacs.org/#q,Ib90ac4e5,n,z Merge release-4-5-patches into
> release-4-6
> https://gerrit.gromacs.org/#q,I146592c3,n,z fixed GPU particle gridding
> performance issue
> https://gerrit.gromacs.org/#q,I268bbf65,n,z Made g_tune_pme work with 4.6 if
> user sets "-p" command line option
> https://gerrit.gromacs.org/#q,I79fd46e1,n,z Fix CMake namespace pollution
> https://gerrit.gromacs.org/#q,I3c37844c,n,z Issue errors/warnings for ICC before
> 12.0.0
> https://gerrit.gromacs.org/#q,Ia6157db8,n,z bugfix for md-vv + nose-hoover +
> (nstcalcenergy > nsttcouple)
> https://gerrit.gromacs.org/#q,Ia071c6a1,n,z Use explicit kernel pointer typecasts
> Mark
> On Tue, Feb 12, 2013 at 9:15 PM, Mark Abraham <mark.j.abraham at gmail.com
> <mailto:mark.j.abraham at gmail.com>> wrote:
>     Hi GROMACS developers,
>     We've made a number of bug fixes to 4.6, and it's time we got those out to
>     the world in 4.6.1. There's a few bits and pieces still sitting in gerrit,
>     so please see what you can get done. I'll plan to construct a release branch
>     on Friday and release Monday Feb 17.
>     Cheers,
>     Mark


Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


More information about the gromacs.org_gmx-developers mailing list