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Hyper #1379

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merged 10 commits into from Mar 26, 2019

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@sjplimp
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sjplimp commented Mar 25, 2019

Summary

Update to hyperdynamics options in LAMMPS, in particular fix_hyper_global.cpp and fix_hyper_local.cpp. This changes the parallel algorithm used for local HD to make it
conceptually simpler and also hopefully more efficient. Removes some outputs and options
that were there for debugging purposes. Also fixes a small bug in both global and local
related to a wrong sign for biasing forces when a bond strain < 0. That is typically only the
case in a tiny fraction (< 1%) of biased bonds.

Related Issues

N/A

Author(s)

Steve

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

Dynamics compared to the previous version will be slightly altered, due to roundoff
in different order of computations and the bug fix.

Implementation Notes

Provide any relevant details about how the changes are implemented, how correctness was verified, how other features - if any - in LAMMPS are affected

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

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sjplimp commented Mar 25, 2019

@akohlmey I still need to check if the example output files were updated for the new version.

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akohlmey commented Mar 25, 2019

@sjplimp FYI there are a couple of spelling errors in the docs flagged by "make spelling".

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sjplimp commented Mar 25, 2019

@akohlmey added the new example files and fixed the spelling issues

@akohlmey akohlmey merged commit 5a6a8a9 into master Mar 26, 2019

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@akohlmey akohlmey deleted the hyper branch Mar 27, 2019

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