I was calculating the temperature profile for a liquid film.
the film is simply the a layer of atoms which is periodic in x and y direction and the layer has an empty space above and below it along z-axis.
The temperature profile (attached below) has peaks at the upper and lower surfaces of the liquid film. I do not have any external fields and directed flows (drift) of atoms. This is why the peaks at the layer boundaries seem to me artificial and unnatural.
Could you please say if the “compute temp/profile” is designed for the calculation of the temperature profiles of the surfaces?
Just in case here is my input script:
boundary p p p
neighbor 2.0 bin
pair_style dd 4
pair_coeff 1 1 1 1
fix 1 all nve
velocity all create 235.0 4928459 rot yes dist gaussian
fix 2 all temp/rescale 100 235.0 235.0 10.0 1.0
thermo_style custom step pe ke etotal temp
compute tz all temp/profile 0 0 1 z 200 out bin
fix 5 all ave/time 10 600000 8000000 c_tz mode vector file temp_prof
Run a simulation
temperature_T235.eps (20.5 KB)