Enhanced computation of per-atom energy and stress (virial) was
released as a LAMMPS
patch today (1 Dec), which may be of interest to some of you. There
are periodic requests
for this on the mail list.
Does anyone know how to compute a per-atom contribution to eng or stress, due to
long-range forces (Ewald or PPPM). I'm not certain this is possible,
at least in any
simple way, but maybe someone can point me in the right direction.
Steve