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EAM_QuinticClampedSpline__MD_532469991695_002

Title
A single sentence description.
EAM Model Driver with clamped quintic 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 type of table file is detected automatically). Written in C++, the driver is designed to mimic the behavior of LAMMPS's eam, eam/alloy, and eam/fs pair_styles, except that (1) it uses quintic clamped splines instead of cubic Hermite splines and (2) rather than perform linear extrapolation in the event that the embedding density is outside of the interpolative regime tabulated in the parameter file for the relevant species, this implementation provided here will simply return an error message and exit.

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. When multiple funcfl files are used to define a multispecies Model, the driver expects b > 1. In all other cases, it expects b = 1, and the format of the provided table file is determined based on its contents.
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Contributor Mingjian Wen
Maintainer Mingjian Wen
Publication Year 2018
How to Cite Click here to download this citation in BibTeX format.
Funding Not available
Short KIM ID
The unique KIM identifier code.
MD_532469991695_002
Extended KIM ID
The long form of the KIM ID including a human readable prefix (100 characters max), two underscores, and the Short KIM ID. Extended KIM IDs can only contain alpha-numeric characters (letters and digits) and underscores and must begin with a letter.
EAM_QuinticClampedSpline__MD_532469991695_002
Citable Link https://openkim.org/cite/MD_532469991695_002
KIM Item TypeModel Driver
KIM API Version1.6
Simulator Potential Compatibility
LAMMPS : — full
To facilitate auto-detection of table file type, all floating point values are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.
LAMMPS : — full
To facilitate auto-detection of table file type, all floating point values are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.
LAMMPS : — full
To facilitate auto-detection of table file type, all floating point values are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.
Programming Language(s)
The programming languages used in the code and the percentage of the code written in each one.
96.99% C++
3.01% Shell
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2020-06-16T13:43:12.658486 karls
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