close and finalize LAMMPS instance in MLIAP example python scripts

This commit is contained in:
Axel Kohlmeyer
2023-04-06 12:58:30 -04:00
parent ebcb443237
commit 4c403e5b71
4 changed files with 26 additions and 20 deletions

View File

@ -103,6 +103,8 @@ model = torch.load(torch_model)
# Connect the PyTorch model to the mliap pair style.
lammps.mliap.load_model_kokkos(model)
# run the simulation with the mliap pair style
lmp.commands_string(after_loading)
lmp.close()
lmp.finalize()