Dear lammps members,
I have a small argon nvt simulation of 810 atoms at 125K and density 1349 kg/M^3. Domain size in angstroms: 54 X 27 X 27.
(The sigma for argon LJ potenial is 3.4 angs)
I am using:
pair_style lj/cut 22.00
As I vary the cut-off size from 7 to 22, the simulation runs fine and reaches
equilibrium pressure at 125K.
When I increase cutoff size to 33, I get an error
“Neighbor list overflow, boost neigh_modify one …”
So I set “neigh_modify binsize 1.0” and the simulation runs.
I want to clarify what I actually did.
The documentation on neigh_modify says that
default for bin size is 1/2 cutoff; and if bin size is set to 0, the default is still 1/2 cutoff for neighbor list computations.
the bin size must be specified in distance units.
Is my usage of “neigh_modify” command correct:
setting binsize to be 1.0 is correct and that it is infact equal to setting the binsize to 33 angs for neighbor list computation.