| Title
A single sentence description.
|
EAM Model Driver with cubic natural 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 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. 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 |
Ryan S. Elliott |
| Maintainer |
Ryan S. Elliott |
| Published on KIM | 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_853402641673_001 |
| 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_001 |
| Citable Link | https://openkim.org/cite/MD_853402641673_001 |
| KIM Item Type | Model Driver |
| KIM API Version | 1.6 |
| 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.
| 96.89% C++ 3.11% Shell |
| Previous Version | EAM_CubicNaturalSpline__MD_853402641673_000 |
| EAM_CubicNaturalSpline__MD_853402641673_001.txz | Tar+XZ | Linux and OS X archive |
| EAM_CubicNaturalSpline__MD_853402641673_001.zip | Zip | Windows archive |