[gmx-developers] Gromacs 4.0.5 released?

[David Mobley]

Just to offer up my two cents on part of this:
>>
>> Sorry, we'll announce it :-) Actually, this was mostly a fix for a  
>> powerpc build in Barcelona and rather than doing a separate build I  
>> figured I could pack what we had in the release branch for everybody.
>> In the future, I would probably prefer to move to a setup where we  
>> semi-automatically release a new version from the release branch  
>> every 2-3 weeks (together with nightly builds). Every time we  
>> formally "prepare" for a release there ends up being "just one more  
>> fix" that should go in - two days later the first person doesn't  
>> have time to make the release, and then we wait another week, after  
>> which there is "just one more fix", etc. ;-)
>
> Would such frequent releases cause problems with version  
> consistency?  I always try to conduct my projects using the latest  
> version of Gromacs (which is always recommended to make use of bug  
> fixes and new features), but if we have new versions every few  
> weeks, are users then encouraged to continue existing simulations  
> under newer versions?  Certainly moving from 3.3.x to 4.0.x wouldn't  
> make much sense, with all the lovely 4.0 features that are new; I'm  
> referring mostly to minor revisions within the 4.0.x series.
>

My take on this is that (a) frequent releases are good, because this  
will allow people to use a version that incorporates known bugfixes.  
In previous versions sometimes there have been many bugfixes floating  
around that one would need to apply to have a bug-free code to run.  
But (b) a particular project should always be done with ONE particular  
version of GROMACS (either a particular point release, a particular  
CVS branch & checkout date, etc.), with no switching in the middle,  
except under exceptional circumstances. The idea should be that we  
provide enough information in our papers that another group can  
reproduce our calculations; this includes specifying what version of  
the code was used for all calculations, which is a lot more difficult  
if one switches codes during a project.



> Also, there has been increasing discussion of this bug affecting  
> more and more users:
>
> http://bugzilla.gromacs.org/show_bug.cgi?id=313
>
> Has anyone nailed down the source?  It seems that LJ-14 energies are  
> not calculated correctly in 4.0.4, which seems pretty serious to me.
>
> Thanks in advance for any comments.
>
> -Justin
>
>> Cheers,
>> Erik
>> On May 12, 2009, at 12:47 PM, Manuel Prinz wrote:
>>> Hi everyone,
>>>
>>> since last Saturday there's a gromacs-4.0.5.tar.gz available on  
>>> the FTP
>>> server. Nevertheless, I did not find an announcement on either the  
>>> website
>>> or the mailing list. Is this an official release tarball?
>>>
>>> On an aside, do you have plans to reactivate the announce mailing  
>>> list? It
>>> seems like it hasn't been used in years but I'd really appreciate  
>>> it to
>>> use it since announce emails can get lost in the regular list  
>>> traffic
>>> quite easily.
>>>
>>> All the best, and thanks for this great piece of software!
>>>
>>> Manuel
>>>
>>>
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>> ------------
>> Erik Lindahl   <lindahl at cbr.su.se>  Backup: <erik.lindahl at gmail.com>
>> Associate Professor, Computational Structural Biology
>> Center for Biomembrane Research, Dept. Biochemistry & Biophysics
>> Stockholm University, SE-106 91 Stockholm, Sweden
>> Tel: +46(0)8164675  Mobile: +46(0)703844534  Fax: mail a PDF instead
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>
> -- 
> ========================================
>
> Justin A. Lemkul
> Ph.D. Candidate
> ICTAS Doctoral Scholar
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
>
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