[gmx-users] Tpr version check

[Erik Marklund]

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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