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EAM Model Driver with Hermite cubic spline interpolation
Description EAM Model Driver which reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the Embedded-Atom Method (EAM) and Finnis Sinclair potentials. The driver is written in C++. The driver is designed to mimic/reproduce the behavior of LAMMPS's eam, eam/alloy, and eam/fs pair_styles. The type of table file provided is automatically detected. However, note that the spline algorithms used aim to reproduce the original DYNAMO behavior as opposed to matching the behavior currently found in LAMMPS. This Model Driver complies with the KIM API interface standard, using any NBC and iterator or locator mode, publishes its parameters, and supports optional computation of `energy', `forces', `particleEnergy', `process_dEdr', and `process_d2Edr2'. Its initialization routine takes a KIM API object pointer, a pointer to a two-dimensional character array (each row of which contains the full path to a parameter file) of the form a[b][c], a pointer to the value of c, and a pointer to the value of b. This Model Driver expects b > 1 when multiple funcfl files are used to define a multi-species Model. Otherwise, it expects b = 1. In this case it determines the type of provided table file by the file's contents.
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
Contributor Ryan S. Elliott
Maintainer Ryan S. Elliott
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Funding Not available
Short KIM ID
The unique KIM identifier code.
Extended KIM ID
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Citable Link https://openkim.org/cite/MD_120291908751_003
KIM Item TypeModel Driver
KIM API Version1.6
Programming Language(s)
The programming languages used in the code and the percentage of the code written in each one.
96.88% C++
3.12% Shell
Previous Version EAM_Dynamo__MD_120291908751_002

Models using this Model Driver

EAM_Dynamo__MD_120291908751_003.txz Tar+XZ Linux and OS X archive
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