[gmx-users] Tpr version check

Erik Marklund erik.marklund at kemi.uu.se
Wed Apr 10 23:05:15 CEST 2019

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 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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