| Title
A single sentence description.
|
EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005 |
|---|---|
| Description | Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation. |
| 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 |
Stephen M. Foiles Michael I. Baskes Murray S. Daw Steven J. Plimpton |
| Published on KIM | 2018 |
| How to Cite |
This Model Driver originally published in [1-2] is archived in OpenKIM [3-5]. [1] Foiles SM, Baskes MI, Daw MS. Embedded-atom-method functions for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, and their alloys. Phys Rev B. 1986;33(12):7983–91. doi:10.1103/PhysRevB.33.7983 [2] Plimpton S. Fast Parallel Algorithms for Short-Range Molecular Dynamics. Journal of Computational Physics. 1995;117(1):1–19. doi:10.1006/jcph.1995.1039 [3] Foiles SM, Baskes MI, Daw MS, Plimpton SJ. EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005. OpenKIM; 2018. doi:10.25950/68defa36 [4] 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 [5] 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_120291908751_005 |
| 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_Dynamo__MD_120291908751_005 |
| DOI |
10.25950/68defa36 https://doi.org/10.25950/68defa36 https://commons.datacite.org/doi.org/10.25950/68defa36 |
| 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_Dynamo__MD_120291908751_004 |
| EAM_Dynamo__MD_120291908751_005.txz | Tar+XZ | Linux and OS X archive |
| EAM_Dynamo__MD_120291908751_005.zip | Zip | Windows archive |