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

hessb at mpip-mainz.mpg.de hessb at mpip-mainz.mpg.de
Fri May 8 10:36:05 CEST 2009


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.

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


> 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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