6. Run MD with LAMMPS
Running an MD simulation with LAMMPS is simpler. In the LAMMPS input file, one needs to specify the pair style as follows
pair_style deepmd graph.pb pair_coeff * *
graph.pb is the file name of the frozen model. It should be noted that LAMMPS counts atom types starting from 1, therefore, all LAMMPS atom type will be firstly subtracted by 1, and then passed into the DeePMD-kit engine to compute the interactions.