Hey All,

Had anyone tried to calculate the pressure (px, py, pz) of part of the simulation box ?

It seems compute can only calculate the total pressure.

Wen,

This is what I have done:

compute peratom water stress/atom

compute p water reduce sum c_peratom[1] c_peratom[2] c_peratom[3]

variable waterP equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)

thermo_style custom v_waterP

Jonathan

Compute stress/atom will compute the local stress (pressure)

on individual atoms, so include whichever atoms you want.

Steve