Dear LAMMPS Users,
I am trying to understand electrostatic interactions using LJ/Cut/Col/Cut without using kspace long-range interactions. In this process I have simulated the system at different force cut-off distances. My simulation system size is 77 Å and I should be able use a cut-off distance of 38.5 Å (half of the box size). However, with above 30 Å I am getting neighbour list overflow error. I would be grateful if someone could let me know how I can increase the cut-off distance to 38.5.
Sincerely,
Sada
Dear LAMMPS Users,
I am trying to understand electrostatic interactions using LJ/Cut/Col/Cut without using kspace long-range interactions. In this process I have simulated the system at different force cut-off distances. My simulation system size is 77 Å and I should be able use a cut-off distance of 38.5 Å (half of the box size). However, with above 30 Å I am getting neighbour list overflow error. I would be grateful if someone could let me know how I can increase the cut-off distance to 38.5.
LAMMPS is not subject to the restriction of minimum image conventions,
so even cutoffs larger than half the minimum box diameter are
supported.
of course, having a dense system with a large cutoff will result in
very large neighbor lists (they grow O(N**3) for obvious reasons). so
you have to adjust the way how LAMMPS reserves space for them. please
see the documentation for the neigh_modify command (options one and
page). please also study the neighbor list summary information at the
end of each run for information about the size of neighbor lists.
axel.