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The Open Knowledgebase of Interatomic Models (OpenKIM) aims to be an online resource for standardized testing, long-term warehousing and easy retrieval of interatomic models and data.
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# # 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:https://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) 2013--2018, Regents of the University of Minnesota. # All rights reserved. # # Contributors: # Ryan S. Elliott # Ellad B. Tadmor # # # Release: This file is part of the kim-api.git repository. # ============================= The KIM API package ============================= This file provides an introduction to the KIM API package. This is the first file that you should read after unpacking the package. See the INSTALL file for instructions on how to build and install the package OVERVIEW: Atomistic or molecular simulations of materials have the potential to play a key role in the development of innovative technology to address many problems the world is currently facing (including climate change, energy generation and distribution, and terrorism). Recent examples, where valuable contributions and greater insight have been obtained, include applications in chemistry and organic chemistry, nanoindentation and tribology, materials processing and properties, and nanotechnology and nanofluidics. To model the large numbers of particles required for many applications, and to be able to study their dynamics over reasonable time scales, it is generally necessary to develop approximate models of interatomic bonding, referred to as "interatomic potentials" or "interatomic models". Once such a model is at hand, one can in principle predict almost any mechanical property (and some thermal properties) of the element (or elements) it purports to describe. Generally, these models define the forces and energies used for sophisticated simulations using methodologies such as molecular dynamics, Monte Carlo, lattice dynamics free energy methods, and multiscale methods. From such simulations, complex material properties and phenomena can be extracted, including such things as melting temperatures, solid-liquid interface phenomena, fracture properties, and dislocation nucleation and motion. This software package is an implementation of the application programming interface (API) standard for interatomic models developed as part of the Open Knowledgebase of Interatomic Models (OpenKIM) project. OpenKIM (https://openkim.org) is a current initiative to develop and implement standards for the atomistic simulation of materials. The effort aims to help bring order to the efforts of the academic, research, and industry communities and to make it easier for new (and existing) scientists to leverage the work of others in this important field. The OpenKIM project has several main objectives: 1. Development of an online open resource for standardized testing and long-term warehousing of interatomic models (potentials and force fields) and data. 2. Development of an API standard for atomistic simulations, which will allow any interatomic model to work seamlessly with any atomistic simulation code. 3. Fostering the development of a quantitative theory of transferability of interatomic models to provide guidance for selecting application-appropriate models based on rigorous criteria, and error bounds on results. 4. Striving for the permanence of the KIM project, including development of a sustainability plan, and establishment of a long-term home for its content. THE KIM API PACKAGE: The KIM API package is a system-level library that aims to give computer programmers the ability to write atomistic or molecular simulation programs that can seamlessly interface with implementations of interatomic models, regardless of the programming language (C, C++, FORTRAN 77, Fortran 90/95/2003, Python, etc.) in which the codes are written. This version of the KIM API package is distributed under the CDDL Open Source License. The current version of the KIM API package supports the following features: * Currently supported programming languages: C, C++, FORTRAN 77, Fortran 90/95, Fortran 2003. * Support for automatic translation between zero-based lists (C-style numbering beginning with 0) and one-based lists (Fortran-style numbering beginning with 1) * Communication of an arbitrary number of `arguments' between a `Model' (interatomic potential) and a `Simulator' (simulation code that uses a Model). This is facilitated by the use of `KIM descriptor files' (whose names end with a `.kim' extension) and a single KIM API object data structure that stores all information to be communicated between a Model and a Simulator. * Data types: integer, float, double, method (for exchanging pointers to functions), pointer (for exchanging "everything else"). Each of these data types can be use to create multi-dimensional array `arguments' that are exchanged between Models and Simulators. Currently, the KIM API does not define any (more complex) data structures. However, in the future (as the need arises, and in consultation with the atomistic and molecular simulation community) additional data types and data structures may be introduced. * Physical Units: The KIM API supports the specification of physical units for each `argument' exchanged between a Model and Simulator. A Model is either `fixed' or `flexible' with regard to units. `fixed' means it is unable to convert to a different set of units. `flexible' means it can convert its values to the Simulator's units. * (deprecated) Neighbor lists and Boundary Conditions (NBC) methods: To facilitate computational efficiency, the KIM API defines a number of standard methods by which a Simulator may provide a Model with information about the neighbors of each particle in a configuration. These currently include options that allow for common techniques, such as the use of the `minimum image' convention for orthogonal periodic boundary conditions, `padding particles', and neighbor lists with relative position vectors and `image particles'. * Neighbor list routines are expected to be provided by the calling Simulator. The API provides support for `Locator' and (deprecated) `Iterator' neighbor list modes. (A `Locator' returns the list of neighbors of a specified particle. An (deprecated) `Iterator' works by incrementing a particle counter and returning the identity of the next particle (i.e. its number) and its neighbors.) The API also supports (deprecated) half (symmetric and unsymmetric) and full neighbor lists. * Particle Species: The KIM API provides the ability to designate the physical species of each particle in a simulation. Currently, only one identifier is provided for each element in the periodic table. In the future support for Models that require multiple types of each element will be added. * Model Parameters: The OpenKIM philosophy views a `Model' as a well-defined computational code that includes fixed specific values for all parameters needed to perform an actual computation. However, it is often useful to explore how a Model's predictions vary as the values of its parameters are varied. For this reason, the KIM API provides the ability for a Model to `publish' its parameters so that a Simulator may modify them during the course of a simulation. * Model Drivers: The KIM API package provides the ability to create Model Driver routines. A Model for a given material can be created from a Model Driver by providing a file or files with the appropriate parameter values for the material of interest. For more information on all of the above, see the files in the docs directory described below. Features planned for future releases are described in the TODO file in this directory. (See list of directory contents below.) Your next step after reading this file is to install the KIM API package. See the detailed instructions in the INSTALL file in this directory. ------------------------------------------------------------------------------- This directory (by default, kim-api-vX.Y.Z) contains the following files and directories: INSTALL A set of detailed instructions on how to install the KIM API package. LICENSE.CDDL The Common Development and Distribution License (CDDL) Version 1.0 file. Makefile Makefile for compiling the KIM API library and examples. Makefile.KIM_Config.example Example Makefile.KIM_Config file. This file provides the basic settings needed to build the KIM API system and associated Model Drivers, Models, and the provided examples. Makefile.Version Makefile containing variable definitions for the complete SemVer version of the KIM API package. NEWS A list of main changes made for each KIM API release. README This file. TODO A file listing features planed for future releases of the KIM API package. build_system/ A directory containing the common Makefiles and default settings used by the KIM API package build system. configure A shell script to configure the KIM API and create a Makefile.KIM_Config file. docs/ Documentation directory. This directory contains the file kim-api-vX.Y.Z-introduction.pdf which provides an overview of this release of the KIM API package, the file KIM_API_Descriptions.txt, a link to the file standard.kim, and a templates directory containing template files for creating your own KIM Models. (See the README file in that directory.) examples/ A directory containing examples of interatomic Model Drivers, Models, Simulators, and OpenKIM Tests. src/ A directory containing the KIM API source code. ******************************************************************************* SUPPORT If you have problems or questions, send an email with your question and all relevant information to [email protected] The members of the OpenKIM development team actively monitor this email list and will do their best to help you with your question in a timely fashion. *******************************************************************************
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The Open Knowledgebase of Interatomic Models (OpenKIM) aims to be an online resource for standardized testing, long-term warehousing and easy retrieval of interatomic models and data.
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