[lammps-users] Problem with AIREBO potential

Hi, everybody

     I want to heat a diamond bulk up to 6000 K.

    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.

    Could anyone tell me where is the problem?

    Thanks a lot!

Kindly Regards!

Try a smaller timestep? I don't know if AI-REBO
is parameterized for very hi 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.

Kindly Regards!