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Fix print patch to allow print on rerun #1740

Merged
merged 3 commits into from Nov 14, 2019
Merged

Fix print patch to allow print on rerun #1740

merged 3 commits into from Nov 14, 2019

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@cabb99
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cabb99 commented Oct 23, 2019

Summary

With the changes on this PR, fix print will output during a rerun.

Related Issues

Closes #1741

Author(s)

Carlos Bueno (Rice U)

Licensing

By submitting this pull request, I agree, that my contribution will be included in LAMMPS and redistributed under either the GNU General Public License version 2 (GPL v2) or the GNU Lesser General Public License version 2.1 (LGPL v2.1).

Backward Compatibility

Yes.

Implementation Notes

Before this change using a output frequency of 0 was not valid, while using a frequency output of 1 didn't print anything. In older versions of lammps, it was possible to use fix print during reruns. During a rerun the timestep doesn't change at the end of the step. After this change, if the timestep doesn't change, fix print will print the required variables.

Post Submission Checklist

  • The feature or features in this pull request is complete
  • Licensing information is complete
  • Corresponding author information is complete
  • The source code follows the LAMMPS formatting guidelines
  • Suitable new documentation files and/or updates to the existing docs are included
  • The added/updated documentation is integrated and tested with the documentation build system
  • The feature has been verified to work with the conventional build system
  • The feature has been verified to work with the CMake based build system
  • A package specific README file has been included or updated
  • One or more example input decks are included
@sjplimp

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sjplimp commented Nov 12, 2019

Carlos - can you check if this version of fix print does as you expect with the rerun command.
This version works the same (when output is produced) for run, rerun, and a script with multiple run commands. I think it is a more consistent way to check when FixPrint::end_of_step() should produce output. Thanks for noting the issue with rerun output.

@sjplimp sjplimp requested a review from akohlmey Nov 12, 2019
@sjplimp sjplimp removed their assignment Nov 12, 2019
@akohlmey akohlmey self-assigned this Nov 14, 2019
@akohlmey akohlmey added the bugfix label Nov 14, 2019
@akohlmey akohlmey merged commit 5d042cf into lammps:master Nov 14, 2019
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