Dear all,

In the manual, for units real: energy = Kcal/mole, that means the energy terms printed from thermo_style in Kcal/mol.

When I use the command “fix thermal/conductivity” to calculate thermal conductivity of iron. We know that

Thermal conductivity= (heat flux/2/Total_Time_Elapsed)/Temperature Slope/Cross Section.

I have question about the heat flux: its units is J. However, the result I get heat_swap: its units is Kcal/mol. So in order to transform Kcal/mol to J, we need multiply the atom number: N(1Kcal=4.186J). So I want to know how many of the number is (Simulation box =8X8X8, and the box is divide into 16 layers in z direction)? Is it the total atom number or others?

Any comments and suggestion will be highly appreciated.

Sincerely,

Maosheng

Kcal/mole to Joule is for Avogradro's number

of atoms. If you want energy per

atom, that is what you would divide by.

Steve