Dear all,
When I looked into the code for pair_lj_cut, there is one thing confused for me:
Zhenlong,
jlist is not just atom indices.
j is not always less than nall.
This code snippet that you’ve posted below is what LAMMPS uses to scale back or turn off LJ and/or coulombic interactions between bonded and nearby connected atoms.
Has nothing to do with periodic boundary conditions.
Paul