AIREBO potential problem in parallel

Please reply to the list, thanks.

I would suggest you first examine the energy and dynamics of just the graphene using only AIREBO with torsion on/off on 1/2 MPI processes. Your hybrid commands look fine and it does not appear that hybridizing lj/cut was the issue here.


When I simulate only the two-dimensional graphdiyne sheet, I obtain the same energy and dynamics for 1/2 processors in both cases, with torsion on/off.

The problem appears when the graphdiyne sheet starts to oscillate in the perpendicular direction, due to the interaction with He. Then, the energy and dynamics are different for 1/2 processors if I include the torsion term.