ERROR on proc 19: Neighbor list overflow, boost neigh_modify one

Hi every,

I want to simulate the volume vs pressure (or temperature) in Al using the LennardJones612_UniversalShifted__MO_959249795837_003 model in the openkim. The error occurs in the process as follow: ERROR on proc 19: Neighbor list overflow, boost neigh_modify one (…/npair_full_bin_atomonly.cpp:90).

If you can give me some advice I would be very grateful.

Qiang Li
The input file is as follow:

variable x index 1
variable y index 1
variable z index 1

variable xx equal 10*$x
variable yy equal 10*$y
variable zz equal 10*$z

units metal
atom_style atomic
newton off

lattice fcc 4.4300
region box block 0 {xx} 0 {yy} 0 ${zz}
create_box 1 box
create_atoms 1 box

pair_style kim LennardJones612_UniversalShifted__MO_959249795837_003

pair_coeff * * Al

mass 1 26.98
velocity all create 300.0 98626 dist gaussian
thermo 100
neighbor 0.3 bin
neigh_modify delay 0 every 1 check yes

#fix 1 all nve
fix 1 all npt temp 300.0 300.0 1.0 iso 0.1 0.1 3.0

run 10000

Hello Quang,

This model has a very large neighbor list cutoff. Due to the fact that it supports all species in the periodic table.

So, you need to tell lammps to increase the maximum number of neighbors allowed for a single atom. This is done by adding a “neigh_modify one nnn” command with nnn replaced by a sufficiently large integer. See

For more details.


Hi Ryan,

Thank you very much. The input file works fine. This model is very good.

Qiang Li