Aurora Makefile & cmake updates

[cjknight]

Summary

Updates for Makefile and cmake build recipes for Aurora @ ALCF based on oneapi/2025.2.0. Expect these will continue to provide appropriate starting points for building on other Intel GPU based systems.

Author(s)

Christopher Knight (ANL) cjknight2009@gmail.com
Brian Holland
Renzo Bustmante

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

Including the patched sycl header in Makefile.aurora_kokkos should be commented out if using an earlier oneapi release.

Implementation Notes

Several LAMMPS examples checked for consistent results and expected timings.

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

N/A

[cjknight]

disabled some of the unrolls as discussed @stanmoore1

[stanmoore1]

I approve. Thanks @cjknight.