| Title
A single sentence description.
|
LammpsExample: cohesive energy and equilibrium lattice constant of fcc Argon |
|---|---|
| Description |
This example Test illustrates the use of LAMMPS in the Openkim Pipeline to compute the cohesive energy of fcc Argon using conjugate gradient minimization with an initial guess of 5.3 Angstroms for the equilibrium lattice constant. The fractional coordinates of the atoms are held fixed during the minimization. |
| Species
The supported atomic species.
| Ar |
| 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.
| TE_565333229701_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__TE_565333229701_003 |
| Citable Link | https://openkim.org/cite/TE_565333229701_003 |
| KIM Item Type | Test |
| Driver | LammpsExample__TD_567444853524_003 |
| Properties
Properties as defined in kimspec.edn.
These properties are inhereted from the Test Driver.
| |
| KIM API Version | 1.9.0 |
| 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 | LammpsExample__TE_565333229701_002 |
| Model | Error Categories | Link to Error page |
|---|---|---|
| LennardJones612_UniversalShifted__MO_959249795837_002 | other | view |
| Model | Error Categories | Link to Error page |
|---|---|---|
| Pair_LJ_Smooth_Bernardes_Ar__MO_764178710049_000 | other | view |
| Model | Error Categories | Link to Error page |
|---|---|---|
| Pair_Lennard_Jones_Shifted_Bernardes_HighCutoff_Ar__MO_242741380554_002 | other | view |
| Pair_Lennard_Jones_Shifted_Bernardes_LowCutoff_Ar__MO_720819638419_002 | other | view |
| Pair_Lennard_Jones_Shifted_Bernardes_MedCutoff_Ar__MO_126566794224_002 | other | view |
| Model | Error Categories | Link to Error page |
|---|---|---|
| Pair_Lennard_Jones_Truncated_Nguyen_Ar__MO_398194508715_000 | other | view |
| Model | Error Categories | Link to Error page |
|---|---|---|
| Pair_Morse_Shifted_Jelinek_Ar__MO_831902330215_001 | other | view |
| Model | Error Categories | Link to Error page |
|---|---|---|
| Pair_Morse_Sigmoid_Jelinek_Ar__MO_071460865933_000 | other | view |
| Model | Error Categories | Link to Error page |
|---|---|---|
| Pair_Morse_Smoothed90_Jelinek_Ar__MO_908645784389_000 | other | view |
| Model | Error Categories | Link to Error page |
|---|---|---|
| model_ArCHHeXe_BOP_AIREBO__MO_154399806462_001 | other | view |
| LammpsExample__TE_565333229701_003.txz | Tar+XZ | Linux and OS X archive |
| LammpsExample__TE_565333229701_003.zip | Zip | Windows archive |
This Test requires a Test Driver. Archives for the Test Driver LammpsExample__TD_567444853524_003 appear below.
| LammpsExample__TD_567444853524_003.txz | Tar+XZ | Linux and OS X archive |
| LammpsExample__TD_567444853524_003.zip | Zip | Windows archive |