Dear LAMMPS users,
I am having trouble with pair_style AIREBO within LAMMPS.
The system I am trying to simulate has a mix of sp2 and sp3 bonds (all carbon). The temperature shoots up almost immediately after start ( NVT or NVE ensemble). The code complains of lost atoms. I have tried many different things including, reducing the timestep and minimizing the structure before running MD.
I also did the following checks:
MD runs on purely sp3 system (diamond) using AIREBO in lammps: runs just fine - sanity check for my lammps input parameters.
I have run the mixed sp2/sp3 system above with no problem using the original brenner code - hence it appears to me that the initial geometry is ok.
I would greatly appreciate any insight from the lammps community.