Bug #1497

continuation runs issue confusing error if output file is not found

Added by Szilárd Páll over 6 years ago. Updated over 6 years ago.

Target version:
Affected version - extra info:
Affected version:


Let's assume a run started with

mdrun -g FOO

is then attempted to be continued with a command which specifies a differently named output file:
mdrun -g BAR -cpi

This will fail, but with a rather confusing error message:

but some output files listed in the checkpoint file state.cpt
are not present or are named differently by the current program:
output files present: ener.edr
output files not present or named differently: FOO.log

Program mdrun_d, VERSION 5.0-rc1-dev-20140430-81378bd
Source code file: /home/pszilard/projects/gromacs/gromacs-5.0/src/gromacs/gmxlib/checkpoint.c, line: 2599

Fatal error:
File appending requested, but only 1 of the 2 output files are present
For more information and tips for troubleshooting, please check the GROMACS
website at

The above error message refers to FOO.log not mentioning explicitly the file naming mismatch and incorrectly claims that the file does not exist (while this may actually exist).

Associated revisions

Revision 3f9a166e (diff)
Added by Berk Hess over 6 years ago

Changed appending file name error message

The error message now mentiones potential names issues.

Fixes #1497.

Change-Id: I0c0195abd21c5012b49119024505b18a906078be


#1 Updated by Gerrit Code Review Bot over 6 years ago

Gerrit received a related patchset '1' for Issue #1497.
Uploader: Berk Hess ()
Change-Id: I0c0195abd21c5012b49119024505b18a906078be
Gerrit URL:

#2 Updated by Berk Hess over 6 years ago

  • Status changed from New to Fix uploaded
  • Assignee changed from Szilárd Páll to Berk Hess

We can't associate particular mdrun file options to files in the checkpoint file. We simply match on filename. The potential name mismatch is now mentioned in the error message.

#3 Updated by Erik Lindahl over 6 years ago

  • Status changed from Fix uploaded to Resolved

#4 Updated by Berk Hess over 6 years ago

  • % Done changed from 0 to 100

#5 Updated by Erik Lindahl over 6 years ago

  • Status changed from Resolved to Closed

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