Dear LAMMPS users,
I am wondering if it is meaningful in the command fix thermal/conductivity for a bilayer material we use numbers greater than 2 for Nbin? Then some bins are not corresponding to any material!
Any comment would be appreciated.
The Nbin arg for fix thermal/cond does not have to
do with what material is where. It is simply a subdivision
of the simulation domain into small slices, so that
an atom in the bottom slice can be swapped with the
middle slice. It doesn’t matter if the atoms in the 2 slices
are different materials. The doc page explains all of this
Thank you Steve for your response.
Also, if you want to compute the thermal conductivity in the stacking direction of a bilayer, ®NEMD is probably not the perfect fit. I’d go for equilibrium MD. See http://lammps.sandia.gov/doc/compute_heat_flux.html and http://lammps.sandia.gov/doc/fix_ave_correlate.html