[gmx-users] Tpr version check

[Erik Marklund]

Hi,

Thanks Mark. See https://redmine.gromacs.org/issues/2924.

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>

On 11 Apr 2019, at 08:42, Mark Abraham <mark.j.abraham at gmail.com<mailto:mark.j.abraham at gmail.com>> wrote:

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<mailto: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><mailto:erik.marklund at kemi.uu.se>









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