Hi Lammps Users:
I coded my own quartic style bond to let it be usable with harmonic angle. However, while running on multiple processors, it sometimes happens that when a bond is broken, not all angles associated with the bond can be removed (angle type set to zero). I tried to find the bug but due to my limited knowledge of parallel computing I haven’t been able to fig out. I am attaching the “compute” subroutine of my bond_my_quartic.cpp. I would really appreciate it if some one could kindly point out what my mistake is. Should you have a chance to take a look, please pay attention to the part commented as “ADDED to remove angles in temporal and permanent list”. Thanks very much.
bond_my_quartic_compute.txt (8.51 KB)