Calculate virials and stress with vectors to get atomic virial #528
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Hi @pobo95, would you please email me at [email protected]? I think we should discuss this PR on a Zoom call. |
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@wcwitt Yes of course! I just sent you an email. |
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Description
Calculate
virialsandstresswithvectorsinstead ofdisplacement.Motivation and Formula
Motivation
To get atomic virial for NPT simulations and
stress/atomin LAMMPS .Formula
How Has It Been Tested?
virialsandstressouput ofvectorsanddisplacementare consistent.based on MACE ver.0.3.4
You can use with this code to pair LAMMPS