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