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)