Grégoire,
Can you please also post this file: “ffield.reax.SiOCH”, or send it to my email?
Thanks,
Stan
OK I believe I fixed this issue in https://github.com/lammps/lammps/pull/2231. Please note that you cannot use group “all” for fix qeq, you must create a new group like this:
group Si type 1
fix reaxc1 Si qeq/reax 10 0.0 10.0 1.0e-16 reax/c
It works with group “all” for the non-Kokkos version somewhat by accident because fix qeq grabs the neighbor list from Pair ReaxC, which isn’t using group “all”. However, the Kokkos version requests a new neighbor for fix qeq, so you must create a new group for fix qeq that has the same types as in Pair ReaxC.
Stan