Neighbor list overflow, boost neigh_modify one

Hello all,
I have a problem related to pair_coeff. I wrote a program in MATLAB defining the distance of atoms related to the lattice No.
I read the program then with the read_data in lammps. Now I want to match the command pair_coeff to the coordinates what I’ve already defined in MATLAB.
In order to define the potential energy parameters, I included pair_coeff as follows:
pair_coeff * * 0.002 3 7.5
in which 0.002 and 3 are considered as “epsilon” and “sigma” respectively. then this is clear that sigma*2.5 is the last number in this command and equal to 7.5
Actually I’m keeping the lattice No. constant and trying to match sigma and epsilon.But each time as I run the prog. I get following error message.

…Neighbor list overflow, boost neigh_modify one (neigh_half_bin.cpp:377)…
I appreciate if some one could help me figuring out the reason of getting this error.

Regards,
Shima

Hello all,
I have a problem related to pair_coeff. I wrote a program in MATLAB defining
the distance of atoms related to the lattice No.
I read the program then with the read_data in lammps. Now I want to match
the command pair_coeff to the coordinates what I've already defined in
MATLAB.
In order to define the potential energy parameters, I included pair_coeff as
follows:
pair_coeff * * 0.002 3 7.5
in which 0.002 and 3 are considered as "epsilon" and "sigma" respectively.
then this is clear that sigma*2.5 is the last number in this command and
equal to 7.5
Actually I'm keeping the lattice No. constant and trying to match sigma and
epsilon.But each time as I run the prog. I get following error message.

....Neighbor list overflow, boost neigh_modify one
(neigh_half_bin.cpp:377)....
I appreciate if some one could help me figuring out the reason of getting
this error.

the reason is that you have more than 2000 neighbors for a single atom
(unless you used neigh_modify), which most commonly happens with the
following scenarios:
- your initial structure is bad (too dense). in this case the error
would happen right at the beginning
- your cutoff it very large (say, 8x-10x sigma)
- your potential parameters are bad. in this case the error would
happen after running some MD steps.

axel.