[lammps-users] About theory evidence of calculating stress and pressure

Hi all,

I want to know the theory evidence of the formulars in the commands of compute stress/atom and compute pressure. Is the Sab based on the Virial theorem? It seems more complicated than the virial stress formular defined by Guilhem et al. Which papers should I refer to?

Any advice would be appreciated greatly. Thanks.


The formula on the compute pressure doc page is in any standard
MD text, e.g. Allen & Tildesley. The form on the compute stress/atom
page is just breaking it down into per-atom components.