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Bfo spin #1355

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merged 3 commits into from Mar 5, 2019

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julient31 commented Mar 4, 2019

Summary

The changes are correcting a confusion between i and ii atom lists in the compute_single_pair functions, in the SPIN package.

Related Issues

Incorrect values for pair_spin interactions when multiple similar spin pairs were declared.

Author(s)

Julien Tranchida

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

No backward compatibility for inputs.

Implementation Notes

The corrections are only affecting a small portion of the code (the beginning of the compute_single_pair functions).
Energy preservation for multiple pair_spin interactions was checked.

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

Further Information, Files, and Links

This work was done by Julien Tranchida during a stay at CEA in France, on his host's computer.
This is why some commits were done with another GitHub account (Theophile Chirac).

Theophile Chirac and others added some commits Feb 4, 2019

Theophile Chirac
Commit JT 020419
- correct in magelec (if ii<n)
- check correct, apply it to other pairs
Commit JT 030419
- correction of pair_spin calculations
- corrects an error between i and ii lists in single/pair calc.

@akohlmey akohlmey requested review from sjplimp and stanmoore1 Mar 4, 2019

@akohlmey akohlmey self-assigned this Mar 4, 2019

@akohlmey akohlmey added this to the Stable Release Spring 2019 milestone Mar 4, 2019

@sjplimp

sjplimp approved these changes Mar 4, 2019

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sjplimp left a comment

looks fine to me

@akohlmey akohlmey merged commit 390fc87 into lammps:master Mar 5, 2019

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