Hi all, I am writing a modified version of atom_vec_full which sends bond information in the border exchange. The problem I am having is that size_border is set on construction to be a fixed value. What I need is to have it be a fixed value plus a function of atom->bonds_per_atom, but this variable is not yet correctly set during the atom_vec_full construction phase. Is there a point in the code where I can adjust size_border after bonds_per_atom is correctly set? If I hack in the correct size_border value for a test problem, the code works so I am pretty sure this is what makes my code fail in the general case.
Jeremy
size_border is only really used by comm->init() which occurs
after almost every other init. The atom_vec_*.cpp files
can have their own init() function. You could reset size_border
there and it will be current before comm uses it.
However, this whole approach is not what I would advise.
Altering the avec classes is not in general a good idea for
something like this. Instead i would suggest you have
a fix that communicates the extra bond info for ghost atoms
and that it be invoked as needed by whatever calculation
will use that info. This is the way many auxiliary quanttiies
in LAMMPS are communicated, not via modications to
the atom_vec classes.
Steve