[lammps-users] Question on thermal conductivity with LAMMPS

Hi, Fellows,

I am now trying to use lammps to calculate thermal conductivity (TC) of a metal using NEMD.

I have a question. According to the manual, TC should be calculated this way:" the total kinetic energy transferred by these swaps is computed by the fix and can be output. Dividing this quantity by time and the cross-sectional area of the simulation box yields a heat flux. The ratio of heat flux to the slope of the temperature profile is the thermal conductivity of the fluid, in appopriate units. "

I have calculated the heat flux from the output and I have calculated the temperature slope. I am wondering whether I should divided by 2 when using the ratio of the heat flux and the slope to get TC?

Can some one who knows it tell us?



No need.