Error when running "compute stress/atom" and "pair_style kim" in LAMMPS

OpenKIM
1

Hello,

I am trying to calculate per-atom stress in LAMMPS (3 Mar 2020) using OpenKim potential “SW_StillingerWeber_1985_Si__MO_405512056662_005”.

But for each atom, I got zero value for all components of stress tensor.

OpenKim version: kim-api-2.1.3.

Thank you for reading this.

Best,
Huyan

2

Hi Huyan,

Thanks for your message. Can you please post some of your log.lammps file so we can see how you have setup your simulation and and example of the zero stress output?

Thanks,
Ryan

3

What version of LAMMPS are they using? There was a bug in the KIM implementation in LAMMPS that returned zero values for stresses. That was corrected as of the Nov 30 2020 release.

4

Thank you, Dr. Tadmor, Before I used the version: March 3 2020. I tried the latest LAMMPS version (29 Sep 2021), it works now.

5

Thank you, Dr. Elliot. My problem is solved, I should use the latest LAMMPS version.