[lammps-users] AIREBO problem for diamond like material simulation

Dear lammps users

I am trying to perform simlation of diamond like material. I did a simple test using 3 x 3 x 3 unit cells of sp3 bonded carbon atoms under periodic bcs along x and y directions. z direction is traction free. The carbon carbon interaction was modeled using the airebo potential. During thermal equilibration at 300 k using velocity scaling, the temperature equilibrates properly during the initial few steps before increasing out of control and the simulation terminates due to lost atoms. Does anyone have any idea why?
Attached is the input file and output obtained. I have used the latest lammps version updated with the recent jan 7 airebo files.


Huck Beng

data.swnt (11.5 KB)

in.swnt_c (648 Bytes)

results (22 KB)

Try the new updated pair AIREBO - see the 7 Jan 09 patch.
This should come out in the new LAMMPS release - hopefully
today. If you still have problems then post again. Make
sure your timestep is small enough for AIREBO.