Error in neigh_modify configuration

LAMMPS LAMMPS Beginners
1

Dear community of LAMMPS users

I am simulating a complex system consisting of a biomolecule (1876 atoms), a nantube of an oxide (4200 atoms) and a box of water (30000 atoms) and I get the following error:


ERROR on proc 0: Neighbor list overflow, boost neigh_modify one (src/npair_half_bin_newton.cpp:156)

I am using the following configuration:

units real
atom_style full
variable dt equal 0.5
fix cmap all cmap charmmff.cmap
fix_modify cmap energy yes
read_data Fibril_water_Tube.data fix cmap crossterm CMAP
include forcefield.TIP3P_Tube

velocity all create 300 1234
neighbor 2.0 bin
neigh_modify every 2 delay 10 check yes page 100000
neigh_modify one 2000

thermo 2000
thermo_style custom step temp press pe ke etotal ecoul epair lx ly lz vol
timestep 0.5

fix 4 all nvt temp 300.0 300.0 $(5.0*dt)
run 100000

Please I need some suggestion to eliminate this error.

Sincerely

Eduardo

2

Hello,

May be your cut-off is so large that you have too many neighbor-per-atoms, as suggested here, or may be your topology is so wrong that your atoms are all condensed in a small volume.

You can suppress the error message by increasing neigh_modify one, as is literally indicated by the error message. If its a topology issue however, getting rid of this error message wont be enough.

Simon