- units metal
- atom_style atomic
- atom_modify map yes
- newton on
- atom_modify map yes
-
- read_data initial_configuration.data
-
- #pair_style mace no_domain_decomposition
- pair_style mace
- #pair_coeff * * MACE_MPtrj_2022.9.model-lammps.pt O H
-
- pair_coeff * * 2023-12-03-mace-128-L1_epoch-199.model-lammps.pt O H
- timestep 1.0
- #velocity all create 300.0 5463576
- fix integrate all nvt temp 300.0 300.0 100.0
-
- thermo_style custom step temp press etotal density pe ke
- thermo 1000
- run 20000 upto
- write_data spce.data nocoeff