Graphite, reax/c and rebo

Dear all

I have simulation contains 5 layers of graphite (3500 atoms?)

I tried with both REBO and REAXFF potentials for periodic and non periodic systems;

the simulation stops while using REBO by following error:

With rebo you had bad dynamics resulted either from bad structure or bad setup. My guess is that you have overlapping atoms. Visualize your system and debug. Note that REBO uses metal units.

With reax/c did you remember to change the unit from metal to real in your input script? If you did, there must be something else in your data file. Please post complete input deck.


Is, in the case of reaxFF, the atom style set to “charge”?


here is the part of input file for rebo:

Your tstart and tend for fix langevin are bad: 0.0K is not a good temperature for thermostats. Try small non zeros. Also your tdamp for rebo is too small (or too strong). Have you checked your data file?