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Re: [lammps-users] [EXTERNAL] Incorporation of ACKS2 into Kokkos Reax package in LAMMPS
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Re: [lammps-users] [EXTERNAL] Incorporation of ACKS2 into Kokkos Reax package in LAMMPS

From: "Thompson, Aidan" <athomps@...3...>
Date: Fri, 30 Jun 2017 19:28:28 +0000

Hi Jim,

The best source of information about the LAMMPS coding style is the LAMMPS source code.  More specifically, if you want to add ACKS2 to the KOKKOS package, then you should start by familiarizing yourself with src/KOKKOS/fix_qeq_reax_kokkos.cpp/.h.   The most important requirements for any code contribution be that it has been tested and that it has a LAMMPS doc page. It would also be nice if users could easily switch fix qeq/reax from the current EEM style to the new ACKS2 style by adding a keyword. Another option might be to add ACKS2 as another variant of the fix qeq style.  The source files for this are all in the src/QEQ directory, but this package has not yet been ported to KOKKOS.


      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

-----Original Message-----
From: James Kress <jimkress_58@...5633...>
Organization: The KressWorks Foundation
Date: Friday, June 30, 2017 at 12:16 PM
To: lammps/lammps LAMMPS Users List <>
Subject: [EXTERNAL] [lammps-users] Incorporation of ACKS2 into Kokkos Reax package in LAMMPS

    Since there appears to be no interest by the LAMMPS and Kokkos developers in
    incorporating ACKS2 into the Kokkos Reax package for LAMMPS, would someone
    please at least direct me to the documentation necessary to do this myself?
    I've read the LAMMPS Developer pdf file and that gives me some information.
    Where would be the best information for me to read for the Kokkos package?
    Also, are there any specific procedures and coding standards that must be
    followed to implement this addition?
    Jim Kress
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