Error running 'stress/atom' via OpenKIM in LAMMPS

OpenKIM
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1

Hello there.

When I use the potential via Kim, the output of the ‘compute stress/atom’ command is zero.

I’ve updated the LAMMPS and OpenKIM. However, I still obtain the output of the ‘stress/atom’ as zero.

WARNING: KIM Model does not provide ‘partialParticleVirial’; virial per atom will be zero (…/pair_kim.cpp:1161)

Kim version is: kim-api-2.3.0
LAMMPS version is: 29 Sep 2021
Utilized Potential: EAM_NN_Johnson_1988_Cu__MO_887933271505_002

Thanks for your attention.

Sincerely,
Mehmet Yılmaz

2

Hi Mehmet,

Per-atom stress is an ambiguous quantity that a specific implementation of a potential needs to define. If you look at the source code of this model, it looks like it computes a total virial stress tensor (partialVirial), but does not compute a per-atom virial stress (partialParticleVirial). When you run LAMMPS, it’s giving you the warning message you see to indicate this.

Dan

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