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.
Thanks
Huck Beng
data.swnt (11.5 KB)
in.swnt_c (648 Bytes)
results (22 KB)