# # CDDL HEADER START # # The contents of this file are subject to the terms of the Common Development # and Distribution License Version 1.0 (the "License"). # # You can obtain a copy of the license at # http://www.opensource.org/licenses/CDDL-1.0. See the License for the # specific language governing permissions and limitations under the License. # # When distributing Covered Code, include this CDDL HEADER in each file and # include the License file in a prominent location with the name LICENSE.CDDL. # If applicable, add the following below this CDDL HEADER, with the fields # enclosed by brackets "[]" replaced with your own identifying information: # # Portions Copyright (c) [yyyy] [name of copyright owner]. All rights reserved. # # CDDL HEADER END # # # Copyright (c) 2015--2018, Regents of the University of Minnesota. # All rights reserved. # # Contributors: # Ryan S. Elliott # Andrew Akerson # This directory contains a Lennard-Jones Driver which reads a parameter file containing the parameters for up to 139 species. It supports shifted and non-shifted energy behavior. The driver is written in C++. This Model Driver expects one parameter file as decribed below. The model driver implements the functional form: phi_{ij}(r) = 4 * epsilon_{ij} * [ (sigma_{ij}/r)^12 - (sigma_{ij}/r)^6 ] + shift_{ij}, where i, j = 0, 1, 2, ..., N-1, and N is the number of supported species. The format of the parameter file is as follows: * Blank lines and lines beginning with the `#' character are ignored. * Line 0 : N, shift - N : integer number of distinct particle species - shift : integer value: 0-for no shift; 1-for shifts. All shift values are computed at run time * Lines 1,2,...: species_i, species_j, cutoff, epsilon, sigma - species_i : A valid KIM API particle species string - species_j : A valid KIM API particle species string - cutoff : double cutoff distance value (in Angstroms) for phi_{ij}(r) - epsilon : double energy value (in eV) for epsilon_{ij} - sigma : double sigma distance value (in Angstroms) for sigma_{ij} The parameter file must contain all "like-like" parameter sets (i.e., lines where species_i and species_j are identical) for each species which occurs in the file. The model driver uses the Lorentz-Berthelot rules to generate any "cross-interaction" parameter sets which are not provided. The model driver sets the `influcenceDistance' argument to max_{ij}(cutoff_{ij}). The model driver uses this same influenceDistance as its NeighborListCutoff value.