Pressure tensor

Are you meaning you want to get a pressure profile vs position across the interface, i.e. P(z)? Compute stress/atom is the Harasima form. You can’t get Irving-Kirkwood from compute stress/atom without modifying the code.


Yes, I am calculating the surface tension = Int(pN-pT), where pN=pzz and pT=(pxx+pyy)/2

compute peratom all stress/atom
fix aveRUN all ave/spatial 1 100 100 z center 0.05 density/number c_peratom[1] c_peratom[2] c_peratom[3] units box ave running file Prof.txt

Thank you for helping.
I will try to understand the difference between Harasima and Kirkwood-Buff form.

30.01.2017, 21:24, “Moore, Stan” <stamoor@…3…>: