[gmx-users] Tpr version check

[Mark Abraham]

Hi,

The old behavior of a graceful rejection of the file with a new version
number is still expected.

The most likely explanation for your observations is that they old version
of gmx is linking somehow to newer versions of things (which also shouldn't
happen ...), and the chimera can't work.
If you can share a tpr on Redmine we can see if there is an issue we can
fix.

Mark

On Wed., 10 Apr. 2019, 23:05 Erik Marklund, <erik.marklund at kemi.uu.se>
wrote:

> Hi users,
>
> I accidentally used an older version (2016.3) to run trjconv on some
> trajectories. Some conversions worked, seemingly depending on pbc options
> etc, whereas others stopped with the following output:
>
> Back Off! I just backed up mol.xtc to ./#mol.xtc.1#
>  ->  frame      0 time    0.000
> -------------------------------------------------------
> Program:     gmx trjconv, version 2016.3
> Source file: src/gromacs/pbcutil/pbc.cpp (line 94)
>
> Fatal error:
> Unknown ePBC=1051770189 in ePBC2npbcdim
>
> Call me a hopeless nostalgic, but I remember a time when such mistakes
> rendered an error saying that I am using an older version of gmx than the
> version used to generate the tpr file. Is that not a thing anymore, and
> this is the expected behaviour? Seems problematic if gmx tools try to read
> nonsense data (from the viewpoint of the gromacs version used).
>
> Kind regards,
> Erik
> ______________________________________________
> Erik Marklund, PhD, Associate Professor of Biochemistry
> Associate Senior Lecturer in Computational Biochemistry
> Department of Chemistry – BMC, Uppsala University
> +46 (0)18 471 4562
> erik.marklund at kemi.uu.se<mailto:erik.marklund at kemi.uu.se>
>
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