[gmx-developers] Gromacs 4.0.5 released?

Erik Lindahl lindahl at cbr.su.se
Tue May 12 15:59:48 CEST 2009

Hi Justin,

On May 12, 2009, at 1:27 PM, Justin A. Lemkul wrote:

> Erik Lindahl wrote:
>> Hi Manuel,
>> 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.
> 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.

We'll look into it this week. For reference, even if this is a bug it  
*only* affects buckingham interactions, not normal LJ.


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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