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Content 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

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