Regarding pair_style hybrid and KOKKOS

Dear LAMMPS Mailing list,

I am working on very low energy bombardments. To do these simulations I am using the reax/c forcefield to reproduce the interactions between silicon particles (my sample), and to sputter the sample I am using an Argon particle, that I modelize thanks to a Morse potential (Ar - Ar and Ar - Si interactions). To achieve this I am using the pair_style hybrid in my LAMMPS simulations.

Due to the length of the calculs with ReaxFF, I plan on utilizing a speed up package (KOKKOS), but the way of how neighbour lists are built when using KOKKOS make pair_style hybrid not functionning, and thus my simulations cannot work. I am using the command line -pk with the options “neigh half newton on comms no”.

I browsed the mailing list and found (in 2015) that implementing that pair_style (hybrid) was low priority for KOKKOS, and I have not found other instances of exchange where there would be notice of further developments, so I come here to ask if other users have managed to use the KOKKOS package with the pair_style hybrid (and / or the reax/c/kk and morse/kk pair_styles).

I also read that it is possible in GPU to have the neighbour lists written on the CPU, allowing to use pair_style hybrid with the GPU acceleration package. Is this possible with KOKKOS ?

Any help will be greatly appreciated,
Thank you in advance


Please always mention what LAMMPS version you are using (or asking about).

There is support in the KOKKOS package for hybrid pair styles since 2017.