[lammps-users] compute heat/flux

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1

Yes it does.

Hi all,
  Does the compute heat/flux command support the pair_style tersoff, which
is essentially 3-body potential?

Thanks.
Dong
2

More question on the compute heat/flux.
It says that the compute should be divided by the appropriate volume to get a flux.
If I run 3-dimensional simulation on a single layer of atoms. The boundary conditions are p p f or p p m.
I first run NPT, then NVE. The compute is “all”, what volume should I use to get the flux?
Should I use the simulation box volume in the NVE run OR the real volume of the atoms?
By saying the real volume of the atoms, I assume the z dimension has a size of the interlayer atomic distance in the bulk system, while in the simulation the box size in the z dimension can be set to any value.

Anyone can answer me this question? I’m really confused. Thanks a lot.
Dong

3

I don't know - it's up to you and your model. That's why LAMMPS
doesn't attempt to do it.

Steve