| 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. |
| Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
|
None |
| Contributor |
Ryan S. Elliott |
| Maintainer |
Ryan S. Elliott |
| Developer |
Mingjian Wen Ellad B. Tadmor Ryan S. Elliott Stephen Whalen |
| Published on KIM | 2018 |
| How to Cite |
This Model Driver originally published in [1] is archived in OpenKIM [2-4]. [1] Wen M, Whalen SM, Elliott RS, Tadmor EB. Interpolation effects in tabulated interatomic potentials. Modelling and Simulation in Materials Science and Engineering. 2015;23(7):074008. doi:10.1088/0965-0393/23/7/074008 [2] Wen M, Tadmor EB, Elliott RS, Whalen S. Cubic-Natural-Spline EAM Model Driver for tabulated potentials with cubic natural spline interpolation v002. OpenKIM; 2018. doi:10.25950/4cf7be5a [3] Tadmor EB, Elliott RS, Sethna JP, Miller RE, Becker CA. The potential of atomistic simulations and the Knowledgebase of Interatomic Models. JOM. 2011;63(7):17. doi:10.1007/s11837-011-0102-6 [4] Elliott RS, Tadmor EB. Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API). OpenKIM; 2011. doi:10.25950/ff8f563a Click here to download the above citation in BibTeX format. |
| Funding | Not available |
| 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://commons.datacite.org/doi.org/10.25950/4cf7be5a |
| KIM Item Type | Model Driver |
| KIM API Version | 2.0 |
| Simulator Potential Compatibility |
LAMMPS : eam — full
Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file 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
Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file 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
Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file 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 |
| EAM_CubicNaturalSpline__MD_853402641673_002.txz | Tar+XZ | Linux and OS X archive |
| EAM_CubicNaturalSpline__MD_853402641673_002.zip | Zip | Windows archive |