[EXTERNAL] Question related to LAMMPS

Hi Hokun,

I don’t see anything fundamentally wrong with what you’re doing, but I do have a few suggestions:

  • instead of full periodicity with a vacuum space in the z-direction, use shrink-wrapped boundary conditions, I.e. “boundary s p p”. This will be more computationally efficient and will definitely omit interactions between the two sides of your plate (it’s possible that your vacuum isn’t as large as it needs to be and that some interaction is happening).

  • I’m a little confused regarding what quantity you’re calling “surface stress”. Stress (or pressure) is a tensor and has 6 unique components. Are you referring to pzz? If so, this value should average to zero over the thickness of your plate. If “surface stress” is referring to pxx and/or pyy, then a finite value will occur that should change with plate thickness.

  • Again, please subscribe and respond to [email protected], so that others in the LAMMPS community can contribute to this conversation.

Jon Z.