Relation between compute pressure and compute stress/atom

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1

Hi Friends

I have used lammps/10.08.2010 since I started using LAMMPS.

I have calculation of pressure of the entire of my system using and compute pressure. I have long range forces so I use Kspace.

Comparison between compute stress /atom command between LAMMPS manual for 2010 and 2012 shows that Sab has an additional term called Kspace.

I want to make sure about the relation between compute pressure and compute stress/atom. Is the first one a summation of the second?

Thanks a lot for your time and attention,

Best Regards,

Nahid

2

The doc page for compute stress/atom explains
how you can sum over atoms and normalize to get
the same global value as compute pressure.

The current version of LAMMPS includes ther per-atom
KSpace contribution, so I suggest you upgrade.

Steve