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Feature #1131

Checkpoint file compatibility 4.5 and 4.6

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

Status:
Closed
Priority:
Low
Category:
mdrun
Target version:
-
Difficulty:
uncategorized
Close

Description

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 http://www.gromacs.org/Documentation/Errors
-------------------------------------------------------

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

History

#1 Updated by Roland Schulz over 7 years ago

Could you check whether https://gerrit.gromacs.org/#/c/2196/ 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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