I have written out a MEAM model that is very different than the 2NN MEAM model, and I’m currently debugging it.
I apologize if my preceding issue and question may be fundamental, but I’m hoping that maybe someone can help me:
In my KIM model, the requirement is for periodic boundary conditions to exist. From what I have read in the OpenKIM googlegroup, MI-OPBC has not been implemented in LAMMPS yet (I’m using the KIM API with LAMMPS, BTW). Slide 27 of the workshop presentation (http://lammps.sandia.gov/workshops/Aug11/Smirichinski/openkim-api-introduction_m3.pdf) mentioned that general periodic boundary conditions can be implemented with NEIGH-RVEC-F NBC method. However, in my model, I am unable to call the boxSideLengths of the box, which compose the boundaries, despite trying to unpack them from kim_api_getm_data subroutine.
How does one get the box lengths through the KIM API for a model? Am I using the wrong subroutine? Or is extraction of the boxSideLengths reserved only for a model driver?
I would very much appreciate help in this.