| Title
A single sentence description.
|
LammpsExample2: energy-volume curve for monoatomic cubic lattice |
|---|---|
| Description |
This example Test Driver illustrates the use of LAMMPS in the openkim-pipeline to compute an energy-volume curve (more specifically, a cohesive energy-lattice constant curve) for a given cubic lattice (fcc, bcc, sc, diamond) of a single given species. The curve is computed for lattice constants ranging from a_min to a_max, with most samples being about a_0 (a_min, a_max, and a_0 are specified via stdin. a_0 is typically approximately equal to the equilibrium lattice constant.). The precise scaling of sample points going from a_min to a_0 and from a_0 to a_max is specified by two separate parameters passed from stdin. Please see README.txt for further details. |
| Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
|
None |
| Contributor |
Daniel S. Karls |
| Maintainer |
Daniel S. Karls |
| Developer | Daniel S. Karls |
| Published on KIM | 2014 |
| How to Cite |
This Test Driver is archived in OpenKIM [1-3]. [1] Karls DS. LammpsExample2: energy-volume curve for monoatomic cubic lattice [Internet]. OpenKIM; 2014. Available from: https://openkim.org/cite/TD_887699523131_002 [2] 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 [3] 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.
| TD_887699523131_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.
| LammpsExample2__TD_887699523131_002 |
| Citable Link | https://openkim.org/cite/TD_887699523131_002 |
| KIM Item Type | Test Driver |
| Properties
Properties as defined in kimspec.edn.
| |
| KIM API Version | 1.9.0 |
| Simulator Name
The name of the simulator as defined in kimspec.edn.
| LAMMPS |
| Programming Language(s)
The programming languages used in the code and the percentage of the code written in each one.
| 96.57% Shell 3.43% Python |
| Previous Version | LammpsExample2__TD_887699523131_001 |
| LammpsExample2_diamond_Si__TE_837477125670_002 |
| LammpsExample2_fcc_Ar__TE_778998786610_002 |
| LammpsExample2__TD_887699523131_002.txz | Tar+XZ | Linux and OS X archive |
| LammpsExample2__TD_887699523131_002.zip | Zip | Windows archive |