About the volume in "compute stress/atom" command

LAMMPS LAMMPS Mailing List Mirror
1

Dear lammps users,

The “compute stress/atom” command claims that the calculated per-atom array values will be in pressure*volume units.
For a pure liquid, the “volume” is the volume of the simulation box.
But now I’m working on a problem of a carbon nanotube embedded in liquid.
If I want to get the stress of the liquid, I need to know the “volume”.
Is the “volume” still the volume of the simulation box? Or should I exclude the volume of the carbon nanotube?

I’m looking forward to having your help.

Best wishes
Ruo-Yu Dong

2

That's not a LAMMPS question - it's a conceptual atomistic
question. There is no one "right" answer. Which is also
why LAMMPS doesn't try to do this ambiguous calculation
for you.

Steve