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Re: [lammps-users] Kokkos Reax Package Development Plan
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Re: [lammps-users] Kokkos Reax Package Development Plan


From: "Thompson, Aidan" <athomps@...3...>
Date: Tue, 27 Jun 2017 18:19:15 +0000

Jim,

 

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

 

 

--

      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

 

 

From: "Moore, Stan" <stamoor@...3...>
Date: Tuesday, June 27, 2017 at 11:16 AM
To: "jimkress_58@...5633..." <jimkress_58@...5633...>, lammps/lammps LAMMPS Users List <lammps-users@lists.sourceforge.net>
Cc: "Thompson, Aidan" <athomps@...3...>
Subject: RE: Kokkos Reax Package Development Plan

 

Jim,

 

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?

 

Stan

 

From: James Kress [mailto:jimkress_58@...5633...]
Sent: Monday, June 26, 2017 4:03 PM
To: lammps-users@lists.sourceforge.net
Cc: Moore, Stan <stamoor@...3...>
Subject: [EXTERNAL] Kokkos Reax Package Development Plan

 

Is there any working being done on (or planned for) the Kokkos Reax package to incorporate ACKS2 and eReaxFF?

 

 

Jim Kress