Issue with Combining MACE ML Potential and Dispersion Corrections Using pair_style hybrid/overlay

The problem is in the keyword “zero”. In recent versions of LAMMPS, this keyword has been renamed to “original”. pair_style dispersion/d3 command — LAMMPS documentation

The reason for that is that the hybrid pair styles split the list of arguments on known names of pair styles. As it happens, “zero” is a valid pair style, so the argument list assumes 3 instead of 2 sub-styles and becomes:

  • mace no_domain_decomposition
  • dispersion/d3
  • zero pbe 40.0 20.0

Please see the previous discussion of the same issue.

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