Collected small changes and fixes

[akohlmey]

Summary

This pull request combines multiple small changes and fixes

Related Issue(s)

N/A

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).

Backward Compatibility

No known issues

Implementation Notes

The following individual changes are included:

• improved error messages for fix nvt/npt/nph
• show alternate formulation of 12-6 LJ potential using the minimum energy (r_0) instead of sigma
• suppress a bogus warning in {fmt} with gcc 13+
• avoid integer overflow in phonon tool
• improve error messages and modernize compute pressure
• avoid uninitialized data access for computes
• improve error messages for fix_modify
• includes PR Fix Markdown table in tools/tabulate/README.md #3757

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

[sjplimp]

Pair lj seems like the natural place. You could also look at the Howto pages on force fields - maybe 8.4.1 -
if this Q is related to other bio force fields.