compute stress/atom

Submitted by pnkumar on Tue, 02/09/2016 - 13:20

Hello all,

I am using compute_stress/atom ke pair. And in Documentation it is mentioned that it doesn't include the contribution of average velocity in kinetic energy contribution. Is there a simple method to include that as well in stress calculation? So right values of stress which will be dumped.

Thanks in advance.

pnkumar

ckloss's picture

ckloss | Mon, 02/15/2016 - 19:21

Hi pnkumar,

there is no easy way to add it to compute_stress/atom ke pair. But have a look at fix ave/euler, this might be what you're looking for!

best wishes
Christoph