|Date:||Sun, 5 Nov 2017 23:11:22 +0000|
In short, no. This is still an active area of research since local measurements of the virial and heat theorem for stresses and heat fluxes respectively are not applicable to transient transport. For additional background see: https://journals.aps.org/pre/pdf/10.1103/PhysRevE.94.053309.
There is no established formalism for local measurement of fluxes uniquely on unenclosed surfaces; in that paper results are still predominantly for enclosed surfaces where the result is still known to be unique.
From: Hai Hoang <hhoang052@...24...>
Sent: Sunday, November 5, 2017 5:10:56 PM
Subject: Re: [lammps-users] non equilibrium and non steady molecular dynamics simulations
Probably the following paper and reading "cluster/atom" are useful to you:
"Precise calculation of the local pressure tensor in Cartesian and spherical coordinates in LAMMPS"
In addition, Dr. Axel Kohlmeyer will probably give you some helpful suggestions!
On Sun, Nov 5, 2017 at 1:59 PM, <email@example.com> wrote: