Dear LAMMPS users,
I am getting the error of “too many neighbors , check the configuration.”
I changed the cutoff (smaller) and also use the neighbor modify to set more neighbor for each particle but it does not make a difference.
Is it possible that the structure is not correct. It is a hexagonal typical Boron Nitride from Materials Project Website. my script is as below.
echo both
units metal
dimension 3
boundary p p p
atom_style full
region region1 block -10.0 86.0 -10.0 185.0 -10.0 44.0
create_box 2 region1
mass 1 10.81000000
mass 2 14.00700000
read_data 3.lmp add append
read_data protein.txt add append group protein
velocity all create 300.0 4928459 rot yes dist gaussian
region layer1 block -100.0.0 150.0 -100.0 250.0 -20.0 1.93
set region layer1 mol 1
region layer2 block -100.0.0 150.0 -100.0 250.0 1.94 5.79
set region layer2 mol 2
region layer3 block -100.0.0 150.0 -100.0 250.0 5.80 9.64
set region layer3 mol 3
region layer4 block -100.0.0 150.0 -100.0 250.0 9.65 13.49
set region layer4 mol 4
region layer5 block -100.0.0 150.0 -100.0 250.0 13.50 17.35
set region layer5 mol 5
region layer6 block -100.0.0 150.0 -100.0 250.0 17.36 21.20
set region layer6 mol 6
neigh_modify one 100000 page 1000000
timestep 0.0001
thermo 1
pair_style hybrid/overlay ilp/graphene/hbn 8.0 1
pair_coeff * * ilp/graphene/hbn BNCH.ILP B N
fix nve all nve
dump xyz all custom 10 eq.lammpstrj id type x y z vx vy vz
thermo_style custom step temp pe etotal press vol
run 100000
print “finished …!”
Best,
Runak