|From:||"Moore, Stan" <stamoor@...3...>|
|Date:||Tue, 27 Jun 2017 17:16:27 +0000|
We are currently working on implementing the Extended-Lagrangian scheme for fix qeq in LAMMPS USER-REAXC, see the discussion here: https://github.com/lammps/lammps/issues/507. Once this is in the regular version of LAMMPS it could easily be added to the Kokkos version as well. Aidan, anything to add?
Is there any working being done on (or planned for) the Kokkos Reax package to incorporate ACKS2 and eReaxFF?