| Title
A single sentence description.
|
LammpsExample: cohesive energy and equilibrium lattice constant of fcc Argon |
|---|---|
| Description |
This example Test Driver illustrates the use of LAMMPS in the openkim-pipeline to compute the equilibrium lattice spacing and cohesive energy of fcc Argon using Polak-Ribiere conjugate gradient minimization in LAMMPS and an initial guess at the equilibrium lattice spacing supplied by the user through pipeline.stdin.tpl. NEW IN VERSION 003: - The fractional positions of the basis atoms are now constrained during the minimization. This is accomplished by using the 'fix setforce' command from LAMMPS to set the force on the basis atoms to zero at every step of the minimization, so that the only quantity which is minimized over is the lattice constant. While this won't make any difference as far as the results of the corresponding example calculation performed in the LAMMPS tutorial, I have decided to include this change in order to maintain consistency with the intent of the Property Definition being computed. |
| 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 |
| Published on KIM | 2015 |
| How to Cite | Click here to download this citation in BibTeX format. |
| Funding | Not available |
| Short KIM ID
The unique KIM identifier code.
| TD_567444853524_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.
| LammpsExample__TD_567444853524_003 |
| Citable Link | https://openkim.org/cite/TD_567444853524_003 |
| 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.
| 100.00% Shell |
| Previous Version | LammpsExample__TD_567444853524_002 |
| LammpsExample__TD_567444853524_003.txz | Tar+XZ | Linux and OS X archive |
| LammpsExample__TD_567444853524_003.zip | Zip | Windows archive |