Calling LAMMPS from OpenKIM

Dear OpenKIM users,

Could you please suggest how can I call LAMMPS from OpenKIM?

My goal is to couple 3 atomistic codes, so that they can interact with each other,

which are 1) AMP: 2) OpenKIM, and 3) LAMMPS.



Hi Swayam,

I’m not completely sure what you’re trying to do but I think in your case, you should think of it the other way around: rather than “calling LAMMPS from OpenKIM,” consider it as “calling an OpenKIM Model from LAMMPS” (the same applies to any other simulator such as those supported by ASE). That is, here “OpenKIM” probably really means “KIM API,” which is the standard interface through which KIM Models can work with many different simulators. Once you’ve installed the KIM API and the desired KIM Models on your system, you can use them in LAMMPS by using ‘pair_style kim’ in your script.

P.S. I’ve been meaning to fix the issue related to using KIM Models with ASE when atomic charges must be specified, but I’m not fluent with ASE so it’s taking me a while to get to it.

Let me know if you need any additional clarification or have other questions.