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Bug #2924

Failing version check when reading new tpr file with older gromacs version

Added by Erik Marklund 6 months ago.

Status:
New
Priority:
Normal
Assignee:
-
Category:
analysis tools
Target version:
-
Affected version - extra info:
Affected version:
2016.3
Difficulty:
uncategorized
Close

Description

I was converting trajectories generated with gmx2019.1 for visualisation purposes and accidentally used gmx2016.3. To my surprise, several steps of the conversion chain worked just fine, whereas some choked with error messages such as:

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

The version checking clearly isn't working in this case. In the end I also got some distorted structures, but I haven't made a complete analysis of the conditions under which they appear since they might be due to upstream issues.

Command line:
echo 24 | gmx trjconv -f trans.xtc -s run.tpr -n ../SR1_dimer.ndx -o mol.xtc -pbc mol

Files attached.

trans.xtc (28.8 MB) trans.xtc Erik Marklund, 04/12/2019 10:51 AM
run.tpr (4.25 MB) run.tpr Erik Marklund, 04/12/2019 10:51 AM
SR1_dimer.ndx (2.44 MB) SR1_dimer.ndx Erik Marklund, 04/12/2019 10:51 AM

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