[lammps-users] compute heat/flux

None of what you list has been done. Most of it I don't know
how to do. And the discussions came to no conclusions so far
as I could tell. I will re-iterate that I think modifying individual
potentials (2-body or many-body) to compute this is the wrong
approach, if there is anyway possible to do it external to the
potential calculation. Ditto for having extra routines
that loop over pairwise (or many-body) interactions, like
compute heat/flux does. There were hints in the discussion
that it was possible to avoid doing this, but no one provided
evidence that I followed. Re: the long-range part - I don't know
that anyone has formulated per-atom energy for PPPM, much
less heat flux.