#lammps-nequip units real atom_style atomic newton off thermo 1 read_data aspirin.data.txt pair_style nequip pair_coeff * * aspirin.pth H O C mass 1 1.00794 mass 2 15.9994 mass 3 12.0000 neighbor 1.0 bin neigh_modify delay 5 every 1 minimize 0.0 1.0e-8 10000 1000000 write_dump all custom aspirin.dump id type x y z fx fy fz