Add KOKKOS version of dihedral style nharmonic#4933
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Create dihedral_nharmonic_kokkos.h and .cpp in src/KOKKOS/ following the pattern from dihedral_multi_harmonic_kokkos and dihedral_fourier_kokkos. Uses 2D Kokkos views for variable-length coefficient arrays and 1D int views for per-type term counts. Update documentation to list the new nharmonic/kk accelerated variant. Agent-Logs-Url: https://github.com/akohlmey/lammps/sessions/5d795956-0b37-4808-837f-9a840867ed96 Co-authored-by: akohlmey <289251+akohlmey@users.noreply.github.com>
ndtrung81
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Mar 30, 2026
stanmoore1
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Mar 30, 2026
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Summary
This ports the dihedral style nharmonic to the KOKKOS package.
Related Issue(s)
Implements and thus closes #4931
Author(s)
Axel Kohlmeyer, Temple 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).
Artificial Intelligence (AI) Tools Usage
The porting was done almost completely by GitHub Copilot using Claude Opus 4.6.
Axel Kohlmeyer only fixed a couple of bugs including the restart bug that was
just today discovered and corrected in dihedral style fourier in PR #4929.
Backward Compatibility
Binary restarts for dihedral nharmonic are not compatible with older versions.
Post Submission Checklist