When I use Tersoff potential to describe the interactions among
carbon atoms, everything went well.
With the AIREBO potential used, however, the program run well
under low temperature like 300~400 K, but it always crushed with this
error: Segmentation fault (core dumped) when the temperature was
increased up to higher values like 1000 K,
I used "fix temp/rescale" command to control the temperature.
I've tried with some very small timesteps like 0.1e-3, 0.5e-4, but it
still always stopped with the error: Segmentation fault (core dumped).
I'm not sure about if AI-REBO is parameterized for very hi
temperature, I've seen some reports that heating a diamond bulk to
about 6000 K using AI-REBO potential, so I suppose it should be. Could
anyone talk about this in detailed?
Mr. wang said that there might be some bugs in 5-Oct-2007 version, so
I'll try this using the lastest version lammps.