Contributing a LAMMPS Simulator Model for AIREBO-BC (pair_style airebo/bc)

OpenKIM
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Hi all,

I’ve prepared a LAMMPS Simulator Model for the bond-centric AIREBO potential (AIREBO-BC), now part of the LAMMPS MANYBODY package as pair_style airebo/bc (merged in PR #5041, documented as of the 30 Mar 2026 LAMMPS version). The potential is described in Hur & Stuart, J. Chem. Phys. 137, 054102 (2012).

I built the SM by adapting the existing AIREBO-M simulator model (SM_460187474631) as a template. It builds and runs correctly on my machine — a 20-atom test computes energies and forces without errors, and the ghost-atom neighbor list is handled correctly (neigh_modify one 4000 in model-init).

My smspec.edn specifies:
simulator-version “30 Mar 2026”
model-defn “pair_style airebo/bc 3.0 1 1”
supported-species “C H”, units “metal”

Two questions:

  1. Does the current OpenKIM processing pipeline use a LAMMPS version that includes pair_style airebo/bc? Since the style was merged relatively recently, I’d like to confirm the pipeline’s LAMMPS will recognize it before submitting — otherwise the verification checks would fail on an unknown pair_style.

  2. What is the recommended path to obtain a permanent KIM ID for this SM and get it into the repository? I’ve been using the placeholder SM_000000000000_000. I tried emailing [email protected] but haven’t heard back, so I’m posting here as suggested.

Happy to share the SM tarball or any of the .edn files. Thanks for any guidance.

— Jaewoong Hur (OpenKIM username: jwhur75)

1 Like
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Hi Jaewoong,

I apologize that you were not able to contact us through the support e-mail. That address is closely monitored and we are usually very responsive. We will look into possible reasons why we never got your message.

To get your model published on the website, you will need to use the web-form at https://openkim.org/contribute. However, your suspicions that we will need to make some upgrades before such a new pair_style is supported are correct, both the web-form and the pipeline are not yet ready. I will probably be able to make the needed upgrades tomorrow and let you know.

Cheers, ilia

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Hi Ilia,

Thank you so much for the quick reply and for offering to make the upgrades — I really appreciate it. No worries at all about the support email; glad the forum worked.

That’s great news. I’ll wait to hear from you once the web-form and pipeline are ready to handle the airebo/bc pair_style, and I’ll submit the SM through https://openkim.org/contribute at that point. Please let me know if there’s anything you need from me in the meantime (the SM tarball, .edn files, or test cases are all ready to share).

Thanks again,
Jaewoong

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Hi Jaewoong,

The web form should now be ready to add airebo/bc simulator models. Please let me know if anything is unclear or incorrect on the webform. When you finish filling out the form and before you submit, you will get an option to download an InProgress_... tarball with your model. If you want to test before submitting, you should check that this model is functionally identical to your hand-made model (the name will be InProgress..., and some metadata will be missing – this is normal as these are filled out by the KIM Editor after submission). After you are satisfied that the web form generated the model correctly, just submit it, and we will test and approve it ourselves.

Cheers, ilia

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Hi Ilia,

Thank you for the update. I really appreciate you getting the web form ready so quickly.

I will go ahead and fill out the form soon. As you suggested, I’ll download the InProgress tarball to test and verify that it is functionally identical to my hand-made model before submitting.

I’ll let you know if I run into any issues or have any questions. Thanks again!

Best regards,
Jaewoong

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Hi Ilia,

One question before I submit — the license field.

I have conflicting license information:

  • The web-form’s distribution license dropdown shows “LGPL 2.1 or later”
  • My SM’s LICENSE file states CDDL-1.0 (I wrote this)
  • The AIREBO-M SM I used as a template (SM_460187474631) uses GPL v2
  • The CH.airebo-bc parameter file originates from LAMMPS (GPL), with the
    original AIREBO parameters from Stuart, Tutein, Harrison (2000) and the
    bond-centric P_CC extension from Hur & Stuart (2012)

Which license should I select in the form for this AIREBO-BC simulator model?
I want to make sure the parameter file’s LAMMPS/GPL origin and the SM
distribution are handled consistently. Should I also update my LICENSE file
to match?

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Hi Jaewoong,

You are free to choose whatever license you wish. Raw, publicly available data (in this case, the model parameters) is not covered by software licenses, and by creating a KIM Simulator Model, you are generating a new piece of software that can have an independent license.

If you are OK with it, we recommend choosing “LGPL 2.1 or later”. You do not need to provide your own LICENSE file, it will be automatically generated. The only file you should upload to the webform is the AIREBO coefficients file. If you are not OK with LGPL 2.1, please contact us and we will add your license during postprocessing.

Cheers, ilia

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Hi Ilia,

Thank you for the clarification — that’s very helpful.

LGPL-2.1-or-later is fine with me, so I selected that license and did not include a LICENSE file. Following your guidance, I uploaded only the AIREBO-BC coefficients file (CH.airebo-bc) through the webform, and the submission is now complete (KIM ID: InProgress__SM_727404582899_000).

Please let me know if anything else is needed on my end.

Best regards,
Jae Woong Hur