Add rebomos pair style with examples and unit test #4087
Merged
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Summary
This pull request adds pair style rebomos implementing the REBOMoS potential for MoS2 to the MANYBODY package.
This pair style had been provided outside of LAMMPS for over a decade but not updated for more recent LAMMPS versions and also had some known bugs. This version has been updated and has bugs removed and tests correctly for a variety of applications in serial and parallel and is consistent with fix numdiff.
Related Issue(s)
https://matsci.org/t/debugging-3rd-party-potential/53399
Author(s)
Original authors: James Stewart, Khanh Dang and Douglas Spearot (while at U Arkansas)
Bugfixes and updates: Axel Kohlmeyer, Temple U
Documentation: J David Schall, North Carolina Agricultural and Technical State University
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
N/A
Implementation Notes
There are small differences in forces and virial versus the original implementation due to the corrected bugs.
The bugs affected parts of the code that have only a small impact on the forces and virial, but some could trigger crashes.
Post Submission Checklist