Does KIM recalulate neighbour list at every minimise

OpenKIM
1

Hi,
So I’m using OpenKim and LAMMPS but in a slightly strange way so I need to make sure that OpenKim will recalculate the neighbour lists every time you run a minimise.
Then reason for this is I am using python and pylammps to run a Monte Carlo where I am using LAMMPS and OpenKim to calculate the energies and then using Pylammps to change the positions of the atoms from python.
If it doesn’t recalculate them is there a way to force it to
Thanks
Adam

2

Hello Adam,

The kim-api and KIM Models (potentials) only use the neighbor lists that are provided by the Simulator, they don’t control their creation or update.

In LAMMPS the neighbor lists are created and updated exactly as they would be for a native LAMMPS pair style. So, you should be able to use regular LAMMPS commands to ensure that neighbor lists are updated as you need.

For further context, if you were using the kimpy package for phthon (such as with ASE, etc.) then that package (kimpy) provides the neighbor list code, and then you would need to look into exactly how/when the neighbor lists are created/updated.

3

Thanks for that, just wanted to make sure so the results would actually be valid

Adam