[lammps-users] about AIREBO

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1

Hello to all:

I'm trying to simulate the interaction between two-layer graphene nanoribbons with one edge of hydrogen-termination at the temperature of 300K. I used two approaches. Firstly, I used pair_style airebo with E-LJ option switched on. When it runs after 40 ps, some decfect occurs in the structure,where two layers of graphene nanoribbons are divided into several layers. But, it is puzzling that there are few changes in the total energy with the time evolution. I guess the problem may be in the LJ option. So, I tried the pair_style hybrid/overlay lj/cut 10.2 airebo 3.0 0 0 to describe the interaction between C-C,C-H,H-H. The result makes me upset since the structure is completely diverged just after minimization. Has anyone encountered similar problems or has any idea why things are like that?

Best regards to all,

Lan

2

Both of your descriptions sound like the way these potentials work,
as opposed to a bug - so I'm not sure what you're asking.

Steve

3

Lan - I fixed a bug with neighbor list construction for the AIREBO
potential that Wei Zhang sent a good test case for.
Thanks Ase, for your help also.

This is the 7Jan09 patch that will actually be part of
the next LAMMPS release in the next week or so. If you've
been having trouble with AIREBO simulations, you may want
to try this new version.

I've attached the relevant 2 files if you want to try
them in your current versions.

Steve

pair_airebo.cpp (122 KB)

pair_airebo.h (4.13 KB)