I’d like to confirm how the neighbor list works. It seems that if (newton_pair || j < nlocal), mutual neighboring pairs are only listed once and stored in one atom’s neighbor list.
For example, atom i and j are mutual neighbors in cutoff distance. So the j will appear in i’s neighbor list, then i wont be in j’s neighbor list. Is that the case?
Does it mean that when calculating forces and energies, these for both atom i and j should be stored at the same time, if (newton_pair || j < nlocal).