kim-api  2.1.4-git+v2.1.3-git-1-g7847914a.GNU
An Application Programming Interface (API) for the Knowledgebase of Interatomic Models (KIM).
README
Go to the documentation of this file.
1 #
2 # CDDL HEADER START
3 #
4 # The contents of this file are subject to the terms of the Common Development
5 # and Distribution License Version 1.0 (the "License").
6 #
7 # You can obtain a copy of the license at
8 # http://www.opensource.org/licenses/CDDL-1.0. See the License for the
9 # specific language governing permissions and limitations under the License.
10 #
11 # When distributing Covered Code, include this CDDL HEADER in each file and
12 # include the License file in a prominent location with the name LICENSE.CDDL.
13 # If applicable, add the following below this CDDL HEADER, with the fields
14 # enclosed by brackets "[]" replaced with your own identifying information:
15 #
16 # Portions Copyright (c) [yyyy] [name of copyright owner]. All rights reserved.
17 #
18 # CDDL HEADER END
19 #
20 
21 #
22 # Copyright (c) 2015--2019, Regents of the University of Minnesota.
23 # All rights reserved.
24 #
25 # Contributors:
26 # Ryan S. Elliott
27 # Andrew Akerson
28 #
29 
30 
31 This directory (LennardJones612__MD_414112407348_003) contains a Lennard-Jones
32 Driver which reads a parameter file containing the parameters for up to 139
33 species. It supports shifted and non-shifted energy behavior. The driver is
34 written in C++. This Model Driver expects one parameter file as decribed
35 below.
36 
37 The model driver implements the functional form:
38 
39  phi_{ij}(r) = 4 * epsilon_{ij} *
40  [ (sigma_{ij}/r)^12 - (sigma_{ij}/r)^6 ] + shift_{ij},
41 
42 where i, j = 0, 1, 2, ..., N-1, and N is the number of supported species.
43 
44 
45 The format of the parameter file is as follows:
46 
47 * Blank lines and lines beginning with the `#' character are ignored.
48 
49 * Line 0 : N, shift
50  - N : integer number of distinct particle species
51  - shift : integer value: 0-for no shift; 1-for shifts.
52  All shift values are computed at run time
53 * Lines 1,2,...: species_i, species_j, cutoff, epsilon, sigma
54  - species_i : A valid KIM API particle species string
55  - species_j : A valid KIM API particle species string
56  - cutoff : double cutoff distance value (in Angstroms) for phi_{ij}(r)
57  - epsilon : double energy value (in eV) for epsilon_{ij}
58  - sigma : double sigma distance value (in Angstroms) for sigma_{ij}
59 
60 
61 The parameter file must contain all "like-like" parameter sets (i.e., lines
62 where species_i and species_j are identical) for each species which occurs in
63 the file. The model driver uses the Lorentz-Berthelot rules to generate any
64 "cross-interaction" parameter sets which are not provided. The model driver
65 sets the `influcenceDistance' argument to max_{ij}(cutoff_{ij}). The model
66 driver uses this same influenceDistance as its NeighborListCutoff value.