LAMMPS Integration

Compilation

As usual with the NequIP framework, one must compile the model for use in LAMMPS. The command for compiling a TorchScript model is the same for Allegro as it is for NequIP models:

nequip-compile \
    path/to/ckpt_file/or/package_file \
    path/to/compiled_model.nequip.pth \
    --device [cpu|cuda] \
    --mode torchscript

The command for compiling an AOTInductor Allegro model to be used in LAMMPS, however, requires the use of --target pair_allegro:

nequip-compile \
    path/to/ckpt_file/or/package_file \
    path/to/compiled_model.nequip.pt2 \
    --device [cpu|cuda] \
    --mode aotinductor \
    --target pair_allegro

LAMMPS Pair Style

The pair_nequip_allegro is an interface to use NequIP framework interatomic potentials in LAMMPS, which contains pair_allegro that is meant to be used for the strictly local Allegro model, which supports parallel execution and MPI in LAMMPS.