Hello LAMMPS developers, I try to adapt pair_style sw of lammps to
spparks but principal problem for my is the some definition if use in
lammps and don't have in spparks, as "eflag, vflag, ilist, jlist,
*numneigh, **firstneigh", is necessary know the first neigh of the atom i
for the calculation of the sw potential, and your code, Please could you
send anything tip.
Thanks very much
I hope your response.
SPPARKS is a kMC program we also distribute (google for SPPARKS).
I assume you are wanting to add an off-lattice application to SPPARKS
that uses SW. Offhand that seems pretty challenging for several
reasons, but go for it …
If you look at the pair_lj_cut.cpp in SPPARKS and compare it
to the same file in LAMMPS, you will see what has been stripped
out of the LAMMPS version for SPPARKS, e.g. b/c kMC only
uses energies. All of the eflag,vflag, etc logic is also deleted,
b/c SPPARKS doesn’t care about it. You could follow
a similar pattern for pair_sw.cpp.