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Add a max and min option to fix_gcmc #1764

merged 10 commits into from Nov 8, 2019

Add a max and min option to fix_gcmc #1764

merged 10 commits into from Nov 8, 2019


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jwood13 commented Nov 8, 2019


This adds the option to add a limiting maximum and minimum to the number of particles added by fix_gcmc. The primary purpose for this is to allow lammps perform successive Umbrella sampling using fix_gcmc, or other simulations where the number of particles should be restrained to a narrow range, but still allowed to fluctuate.

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Jared Wood - University of Sydney


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

No known backward compatibility issues

Implementation Notes

The changes were modeled on the don't delete below 0 existing code
Verifying correctness: The example lj fix_gcmc script have been run, and do not change their results, unless max/min is used

Post Submission Checklist

Please check the fields below as they are completed after the pull request has been submitted. Delete lines that don't apply

  • 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

Further Information, Files, and Links

Put any additional information here, attach relevant text or image files, and URLs to external sites (e.g. DOIs or webpages)


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akohlmey commented Nov 8, 2019

@jwood13 this pull request cannot be merged (anymore) since we have converted the documentation from .txt files to .rst files. The latter have been used for some time and were created on-the-fly from the former, but as of this week we are abandoning .txt files and work on the .rst files directly, as it allows more flexibility and better typesetting.


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jwood13 commented Nov 8, 2019

I've updated the documentation changes into the .rst file, so there shouldn't be any conflicts now

sjplimp approved these changes Nov 8, 2019

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sjplimp commented Nov 8, 2019

ok by me, but Aidan has the final word

athomps approved these changes Nov 8, 2019
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athomps left a comment

I like it. It is a very clean extension of the pre-existing ngas == 0 check. My only request is that in.gcmc.lj.max not be added. It is not necessary to have a separate exaple for every optional keyword.

@akohlmey akohlmey merged commit 90729eb into lammps:master Nov 8, 2019
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