605fe53c07
This was accomplished with several key changes: 1) Modified fix_shardlow's control flow to match fix_shardlow_kokkos so that random numbers are pulled fromn the RNGs in exactly the same order. 2) Created random_external_state.h, a simplified version of the Kokkos random number generator that keeps its state variables external to itself. Thus it can be used both with and without Kokkos enabled, as long as the caller stores and passes in the required state variable. 3) Replaced all references to random_mars.h and Kokkos_Random.hpp code in the fix_shardlow* files with calls to the random_external_state.h code, guaranteeing that fix_shardlow* is using an identical RNG in all cases. Result: most (56 of 61) of our internal tests now generate the same results with kokkos turned on or off. Four cases still differ due to what appear to be vectorization caused rounding differences, and the fifth case appears to be something triggered by the kokkos "atom_style hybrid" code.
This is the LAMMPS software package. LAMMPS stands for Large-scale Atomic/Molecular Massively Parallel Simulator. Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains certain rights in this software. This software is distributed under the GNU General Public License. ---------------------------------------------------------------------- LAMMPS is a classical molecular dynamics simulation code designed to run efficiently on parallel computers. It was developed at Sandia National Laboratories, a US Department of Energy facility, with funding from the DOE. It is an open-source code, distributed freely under the terms of the GNU Public License (GPL). The primary author of the code is Steve Plimpton, who can be emailed at sjplimp@sandia.gov. The LAMMPS WWW Site at lammps.sandia.gov has more information about the code and its uses. The LAMMPS distribution includes the following files and directories: README this file LICENSE the GNU General Public License (GPL) bench benchmark problems couple code coupling examples using LAMMPS as a library doc documentation examples simple test problems lib libraries LAMMPS can be linked with potentials interatomic potential files python Python wrapper on LAMMPS as a library src source files tools pre- and post-processing tools Point your browser at any of these files to get started: doc/Manual.html the LAMMPS manual doc/Section_intro.html hi-level introduction to LAMMPS doc/Section_start.html how to build and use LAMMPS doc/Developer.pdf LAMMPS developer guide