[gmx-developers] bug in 3.2.x not fixed in 3.3.1

[David Mobley]

Berk,

> The bug is still in 4.0.4.
>
> I would consider it bad practice to use a tpr file with a static
> box (no pressure coupling) and a rerun trr file with a different
> sized box for mdrun -rerun.
> Note that rerunning with a dynamic box would work fine.

It is sort of bad practice, I suppose, BUT also the documented (if I
remember correctly) behavior of mdrun -rerun was to use box info from
the trr file; the gro file was supposed to be basically ignored.

> But anyhow, I fixed the bug for 4.0.5 and cvs head.

OK. Is there some reason why this was fixed once but never included in
the main gromacs releases? It is rather frustrating to go through the
process of submitting a bugzilla and helping to get the bug fixed only
to have the same bug come back and get me in a later version of
gromacs. Is there a way this can be avoided in the future?

Thanks,
David


> Berk
>
>> All,
>>
>> There was a very old bug (in 3.3 and 3.2.1) in mdrun -rerun which
>> caused box size information to be incorrectly read from the gro file
>> (i.e. starting tpr) rather than the trajectory file. A fixed version
>> of md.c was developed prior to the release of 3.3.1
>> (http://bugzilla.gromacs.org/show_bug.cgi?id=26).
>>
>> I just established that this fix did NOT make it into the 3.3.1
>> release. Can someone confirm whether it has made it into subsequent
>> releases? If not, this bug will still be there...
>>
>> Thanks,
>> David
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