8.2. 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     * *

where 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.