[lammps-users] about the user-defined potential

Hello Lammps:

I wrote a potential file by myself (pair_brenner.cpp, pair_brenner.h) and as the explanation in the manual I changed the style_user.h. The CCC.brenner is the parametr file. I used these files to research on the carbon nanotube properties such as bending, tension and torsion. I used the parameters from the paper “Empirical potential for hydrocarbons for use in simulating the chemical vaper deposition of diamond films” by Donald W. Brenner, Physical Review B Volume 42, Number 15, 1990. These parameters are from the page 9462 Table 1. for Carbon.

But when I run the code the ERROR is ERROR on proc 0: Failed to allocate -147397588 bytes for array neigh:binhead. I am sure this error is from my potential file because when I run the same model with tersoff potential there is not error.

I have attached the original code, and could you have a look at them?

Thank you so much!

Jian Yao

CCC.brenner (1.87 KB)

data.cut (14.4 KB)

in.cut (1.08 KB)

pair_brenner.cpp (22.1 KB)

pair_brenner.h (3.08 KB)

style_user.h (1.74 KB)

I'd figure out why you are allocating such a large chunk
of memory that it is overflowing an int and showing up as a negative
number. It's happening in the neighbor routine which is
something your problem/potential is inducing.