[lammps-users] specific relation between neighboring and bond count inconsistancy?


Well, when I run my lammps, it displays in sequence 4 man bond/atom, 6 max angles/atom, 3 max dihedrals/atom (all of this is correct according to my system) and then after displaying some other information, it starts with finding 1-2,1-3,1-4 neighbors and then displays 5 :max # of 1-2 neighbors, 11 :max # of 1-3 neighbors and then shows error of 1-3 bond count is inconsistent. I know, as discussed previously here, that this error shows up, when there’s something wrong with bond topology and I am trying to fix it, but I just wondered, if there’s any specific (practically useful) connection between the neighbor list information as above and the error?

Also, I am not sure how to assess the soundness of neighbor list information as above?

Moreover, 1-3 bond count inconsistency means there’s something wrong specifically with angles or it’s just as general as bond topology?

Any leads will be helpful.

Thank you.


1-2, 1-3, 1-4 neighbors have nothing to do with angles, dihedrals, etc.
They are inferred from bond lists, not from any angle info you include in your
data file.