units metal atom_style atomic read_data silicon.data pair_style metatomic model.pt device cuda # change device to 'cpu' to use the CPU instead pair_coeff * * 14 neighbor 2.0 bin neigh_modify one 100000 page 1000000 binsize 5.5 timestep 0.001 dump myDump all xyz 10 trajectory.xyz dump_modify myDump element Si thermo_style multi thermo 1 velocity all create 300 87287 mom yes rot yes fix 1 all nvt temp 300 300 0.10 run_style verlet run 100