This Test Driver was intended to generate training data for a machine learning case study. The study was completed, and so the driver is discontinued.
| Title
A single sentence description.
|
Conjugate gradient relaxation of random finite cluster of Si atoms v003 |
|---|---|
| Description | Computes the potential energy and forces of a random cluster of Si atoms and performs a conjugate gradient relaxation of the positions. The positions of the atoms in this Test were obtained by first randomly initializing a set of Si atoms in a cubic box of side length 6.2 Angstroms (fixed, reflective boundary conditions). Dynamics were then performed in LAMMPS (http://lammps.sandia.gov) under a Tersoff (T2) potential by heating the system to ~4100K under a Langevin thermostat for 190 timesteps (each timestep = 0.001ps). Finally, the atomic positions were extracted and are used as the initial positions for the relaxation. |
| Species
The supported atomic species.
| Si |
| Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
|
See test driver source (ClusterEnergyAndForces__TD_000043093022_003) for required formatting of xyz file. This kimspec file was generated automatically using the openkim-pipeline `testgenie` utility along with the template files in the test driver directory. |
| Contributor |
Daniel S. Karls |
| Maintainer |
Daniel S. Karls |
| Published on KIM | 2019 |
| How to Cite |
This Test is archived in OpenKIM [1-4]. [1] Karls DS. Conjugate gradient relaxation of random finite cluster of Si atoms v003 [Internet]. OpenKIM; 2019. Available from: https://openkim.org/cite/TE_801985106803_003 [2] Karls DS. Conjugate gradient relaxation of atomic cluster v003. OpenKIM; 2019. doi:10.25950/b47dd4c4 [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 |
| Funding | Not available |
| Short KIM ID
The unique KIM identifier code.
| TE_801985106803_003 |
| 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.
| ClusterEnergyAndForces_4atom_Si__TE_801985106803_003 |
| Citable Link | https://openkim.org/cite/TE_801985106803_003 |
| KIM Item Type | Test |
| Driver | ClusterEnergyAndForces__TD_000043093022_003 |
| Properties
Properties as defined in kimspec.edn.
These properties are inhereted from the Test Driver.
| |
| KIM API Version | 2.0 |
| Simulator Name
The name of the simulator as defined in kimspec.edn.
This Simulator Name is inhereted from the Test Driver.
| LAMMPS |
| Programming Language(s)
The programming languages used in the code and the percentage of the code written in each one.
| 100.00% Python |
| Previous Version | ClusterEnergyAndForces_4atom_Si__TE_801985106803_002 |
This Test requires a Test Driver. Click below for the Test Driver ClusterEnergyAndForces__TD_000043093022_003 archive.