fixed bounds of loops in ML-IAP

[bathmatt]

Summary

There was a bug with loop bounds not going over ghost particles
Related Issue(s)

Author(s)

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

Implementation Notes

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
• Suitable tests have been added to the unittest tree.
• A package specific README file has been included or updated
• One or more example input decks are included

Further Information, Files, and Links

[bathmatt]

I am going to suggest @lubbersnick @bnebgen-LANL or one of the HippyNN team look at this and approve.

[lubbersnick]

@sakibmatin or @bnebgen-LANL could I ask one of you to test this version against ASE and report back?

[stanmoore1]

@bathmatt some Kokkos unit tests are giving a segmentation fault:

	329 - ManybodyPairStyle:mliap_nn (SEGFAULT)
	330 - ManybodyPairStyle:mliap_snap_chem (SEGFAULT)
	331 - ManybodyPairStyle:mliap_snap_linear (SEGFAULT)
	332 - ManybodyPairStyle:mliap_snap_quadratic (SEGFAULT)

[bathmatt]

OK, I'll look on Thursday,

[sakibmatin]

I can test the ASE versions against this.

[bathmatt]

sorry, I fixed the typo, it was a cut error. removed too much code, put it back

[stanmoore1]

I approve, thanks @bathmatt!