Kinetic Contribution on Stress Tensor

Dear Lammps users:
LAMMPS calculates the virial stresses as the summation of the kinetic and interatomic force parts. I have read several works including Zhou et al. (2003)** where the virial stress including the kinetic contribution is not equivalent to the mechanical Cauchy stress. I just wanted to know the opinion on this matter from experienced users. I am concerned about the validity of these stress calculations made by LAMMPS in the atomistic study of solids. I wonder if this correction could be implemented on the source code by just simply removing the kinetic contribution, leaving only the force part.

  - Fernan

** Min Zhou, A new look at the atomic level virial stress: on continuum-molecular system equivalence, Royal Society of London Proceedings Series A, vol. 459, Issue 2037, pp.2347-2392 (2003)

the keyword "virial" for stress/atom do this, as you can see in doc.

15.03.2012, 21:03, "Fernan Saiz" <[email protected]>:

A bit more detail - if you define your own
compute pressure or compute stress/atom you
can choose exactly what terms to include
in the virial calculation, and output them
in various ways.