Feature #1131

Checkpoint file compatibility 4.5 and 4.6

Added by Carsten Kutzner over 7 years ago. Updated over 6 years ago.

Target version:


we have a .tpr file here produced with Gromacs 4.0 that runs fine with
Gromacses 4.0, 4.5, and 4.6. Also restarts from checkpoint work if
one sticks to the same version. However, if I produce a .cpt with
Gromacs 4.5 and try to read that into 4.6 I get

Program mdrun, VERSION 4.6-dev-20130121-bfef29c
Source code file: /home/ckutzne/installations/git-gromacs-4-6-department/src/gmxlib/checkpoint.c, line: 405

Fatal error:
Count mismatch for state entry FE-lambda, code count is 7, file count is 1

For more information and tips for troubleshooting, please check the GROMACS
website at

although this is not generally the case, just with this system (which
uses free energy).

eq.tpr (4.02 MB) eq.tpr Carsten Kutzner, 01/25/2013 12:43 PM

Related issues

Related to GROMACS - Feature #1230: Addition of Mu-x/y/z to .edr file makes it impossible to restart a 4.5.5 run with 4.6.1 unless using -noappendClosed04/24/2013


#1 Updated by Roland Schulz over 7 years ago

Could you check whether fixes the problem?

#2 Updated by Carsten Kutzner over 7 years ago

Just checked, it's still the same problem (same error message).

#3 Updated by Berk Hess over 7 years ago

  • Assignee changed from Berk Hess to Michael Shirts

#4 Updated by Mark Abraham over 7 years ago

  • Affected version set to 4.6

Per comment by Berk to the thread on gmx-core that lead to this, we don't guarantee checkpoint file inter-operability between minor releases. I don't know if there is any reasonable work-around here, or even if one would be advisable to use if it existed.

#5 Updated by Mark Abraham over 7 years ago

  • Target version deleted (4.6.1)

#6 Updated by Erik Lindahl over 6 years ago

  • Tracker changed from Bug to Feature
  • Status changed from New to Closed

We explicitly don't guarantee checkpoint compatibility between releases, so closing this for now.

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