Nbin in fix thermal/conductivity

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.

Best regards,

Nima Pirouzmand

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

in detail.


Thank you Steve for your response.

Best regards,

Nima Pirouzmand

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