Neighbor list overflow, boost neigh_modify one

Hello Everyone,

Greetings!

Introduction:

I’m working on “Nanoindentation of a Carbon Nanotube Reinforced Epoxy Using Molecular Dynamics”.
I’ve created 67532 atoms (65052 atoms for composite + 2480 atoms for CNT) in packmol with volume of 300A *300A * 150A with density more than 1.2.

I’ve shrunk the box with only composite atoms (not including CNT atoms, since CNT is breaking while shrinking process) in lammps using ‘fix deform’ to reach density 1.2 with volume of 150A * 150A * 150A also generated data file.

After that I’ve added CNT atoms, bonds, angles, dihedral to the above generated file and created new data file.

Problem:

Now i,m trying to do Nanoindentation technique on this new file, but right after starting simulation its giving error like “Neighbor list overflow, boost neigh_modify one”.

Output file:

/cm/local/apps/torque/var/spool/aux//5607.dbschn112
/ihome/home3/bevaraa/NI_final_14Oct
LAMMPS (9 Dec 2014)
dimension 3
boundary p p p
units real
atom_style full
neighbor 10.0 bin
neigh_modify delay 3 (tried 0 and 1 also)

#potentials
pair_style lj/class2/coul/cut 10.0 8.0
bond_style class2
angle_style class2
dihedral_style class2
pair_modify mix sixthpower
special_bonds lj/coul 0 1 1 extra 65

read_data Shrinkfile_polymer.txt
Reading data file …
orthogonal box = (-75 -75 0) to (75 75 150)
2 by 2 by 3 MPI processor grid
reading atoms …
67532 atoms
reading velocities …
67532 velocities
scanning bonds …
3 = max bonds/atom
scanning angles …
6 = max angles/atom
scanning dihedrals …
14 = max dihedrals/atom
reading bonds …
72108 bonds
reading angles …
119752 angles
reading dihedrals …
157236 dihedrals
Finding 1-2 1-3 1-4 neighbors …
4 = max # of 1-2 neighbors
69 = max # of special neighbors

Minimization
#min_style cg
#min_modify dmax 0.05 line quadratic
dump 1 all cfg 500 Dump_*.txt mass type xs ys zs
#minimize 1.0e-10 1.0e-12 5000 50000

Regions for Indent
region 2 block INF INF INF -30 INF INF
group frozen region 2
19013 atoms in group frozen
group mobile subtract all frozen
48519 atoms in group mobile

#restart 1000 restart.*

Bond creation
#velocities
compute myTemp mobile temp/com
velocity mobile create 600.0 862075 temp myTemp
thermo 1000
thermo_modify temp myTemp
WARNING: Temperature for thermo pressure is not for group all (…/thermo.cpp:440)

reset_timestep 0

timestep 0.01
fix 1 all nvt temp 300.0 300.0 75 drag 1.5

fix 4 all bond/create 100 9 7 3.0 15
fix 5 all bond/create 100 6 7 3.0 15
fix 6 all bond/create 100 1 5 2.5 16 prob 0.5 12374

run 2000
Setting up run …
ERROR on proc 4: Neighbor list overflow, boost neigh_modify one (…/neigh_half_bin.cpp:415)
ERROR on proc 0: Neighbor list overflow, boost neigh_modify one (…/neigh_half_bin.cpp:415)