Jump to: Files | Wiki

EAM_CubicNaturalSpline__MD_853402641673_002

Title
A single sentence description.
Cubic-Natural-Spline EAM Model Driver for tabulated potentials with cubic natural spline interpolation v002
Description Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis-Sinclair setfl' table files for 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 cubic natural 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.
Contributor Ryan
Maintainer Ryan
Author Ryan S. Elliott and Mingjian Wen
Publication Year 2018
Source Citations
A citation to primary published work(s) that describe this KIM Item.

Wen M, Whalen SM, Elliott RS, Tadmor EB (2015) Interpolation effects in tabulated interatomic potentials. Modelling and Simulation in Materials Science and Engineering 23(7):074008. doi:10.1088/0965-0393/23/7/074008

Item Citation Click here to download a citation in BibTeX format.
Short KIM ID
The unique KIM identifier code.
MD_853402641673_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_CubicNaturalSpline__MD_853402641673_002
DOI 10.25950/4cf7be5a
https://doi.org/10.25950/4cf7be5a
https://search.datacite.org/works/10.25950/4cf7be5a
KIM Item TypeModel Driver
KIM API Version2.0
Simulator Potential Compatibility
LAMMPS — eam — 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 — eam/alloy — 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 — eam/fs — 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.
97.57% C++
2.43% Shell
Previous Version EAM_CubicNaturalSpline__MD_853402641673_001



Wiki

Wiki is ready to accept new content.

Login to edit Wiki content