|From:||"Thompson, Aidan" <athomps@...3...>|
|Date:||Tue, 27 Jun 2017 18:19:15 +0000|
Your request is noted. There are no fundamental barriers to add ACKS2 and eReaxFF to LAMMPS. However, it is a substantial amount of work and is not currently a high priority.
Aidan P. Thompson
01444 Multiscale Science
Sandia National Laboratories
PO Box 5800, MS 1322 Phone: 505-844-9702
Albuquerque, NM 87185 Fax : 505-845-7442
E-mail:athomps@...3... Cell : 505-218-1011
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?