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NOTE: pair evaluation order changes, causing numerical differences! Atom pair processing order is fully planned out in npair_half_bin_newton_ssa Makes the SSA neighbor list structure very different. Do not use by others! Each local is in ilist, numneigh, and firstneigh four times instead of once. Changes LAMMPS core code that had been previously changed for USER-DPD/SSA: Removes ssaAIR[] from class Atom as it is now unused. Removes ndxAIR_ssa[] from class NeighList as it is now unused. Increases length of ilist[], numneigh[], and firstneigh[] if SSA flag set.
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