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.