| Title
A single sentence description.
|
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed random structure |
|---|---|
| Description | This test computes the potential energy and forces of a periodic orthogonal box of 64 silicon atoms. The atomic positions for this test were obtained by first initializing the atoms in a 2x2x2 unit cell diamond configuration with a lattice constant of 5.431 Angstroms (conventional unit cell). The box dimensions were then held fixed and dynamics were performed in LAMMPS (http://lammps.sandia.gov) under a Tersoff (T2) potential by heating the atoms to ~4100K using a Langevin thermostat for 2000 time steps (each time step was 0.001ps). The system was then cooled to 0K using a Langevin thermostat for 15000 timesteps. Finally, static minimization of the positions (using the conjugate gradient algorithm in LAMMPS) was performed under the T2 potential. |
| 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 the test driver source (TriclinicPBCEnergyAndForces__TD_892847239811_001) for required formatting of extended 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 | 2014 |
| How to Cite | Click here to download this citation in BibTeX format. |
| Funding | Not available |
| Short KIM ID
The unique KIM identifier code.
| TE_468052402821_001 |
| 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.
| TriclinicPBCEnergyAndForces_random_64atom_Si__TE_468052402821_001 |
| Citable Link | https://openkim.org/cite/TE_468052402821_001 |
| KIM Item Type | Test |
| Driver | TriclinicPBCEnergyAndForces__TD_892847239811_001 |
| 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 | TriclinicPBCEnergyAndForces_random_64atom_Si__TE_468052402821_000 |
| Model | Test Results | Link to Test Results page | Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.
Measured in Millions of Whetstone Instructions (MWI) |
|---|---|---|---|
| EDIP_BOP_Bazant_Kaxiras_Si__MO_958932894036_001 | view | 1587 |
| Model | Test Results | Link to Test Results page | Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.
Measured in Millions of Whetstone Instructions (MWI) |
|---|---|---|---|
| Four_Body_Mistriotis_Flytzanis_Farantos_Si__MO_080526771943_000 | view | 1828 |
| Model | Test Results | Link to Test Results page | Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.
Measured in Millions of Whetstone Instructions (MWI) |
|---|---|---|---|
| LennardJones612_UniversalShifted__MO_959249795837_002 | view | 215 |
| Model | Test Results | Link to Test Results page | Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.
Measured in Millions of Whetstone Instructions (MWI) |
|---|---|---|---|
| Tersoff_LAMMPS_Erhart_Albe_CSi__MO_903987585848_002 | view | 359 | |
| Tersoff_LAMMPS_Erhart_Albe_SiII_CSi__MO_408791041969_001 | view | 251 | |
| Tersoff_LAMMPS_Tersoff_PRB37_1988_Si__MO_245095684871_001 | view | 323 | |
| Tersoff_LAMMPS_Tersoff_PRB38_1988_Si__MO_186459956893_001 | view | 287 | |
| Tersoff_LAMMPS_Tersoff_PRB39_1989_CSi__MO_171585019474_001 | view | 287 | |
| Tersoff_LAMMPS_Tersoff_PRB39_1989_GeSi__MO_350526375143_001 | view | 287 |
| Model | Test Results | Link to Test Results page | Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.
Measured in Millions of Whetstone Instructions (MWI) |
|---|---|---|---|
| Three_Body_Stillinger_Weber_Balamane_Hauch_Brittle_Si__MO_381114941873_001 | view | 251 | |
| Three_Body_Stillinger_Weber_Balamane_Si__MO_113686039439_003 | view | 431 | |
| Three_Body_Stillinger_Weber_Hauch_Brittle_Si__MO_119167353542_003 | view | 287 | |
| Three_Body_Stillinger_Weber_Si__MO_405512056662_004 | view | 359 | |
| Three_Body_Stillinger_Weber_Zhang_Silicene_Model1_Si__MO_800412945727_003 | view | 359 | |
| Three_Body_Stillinger_Weber_Zhang_Silicene_Model2_Si__MO_475612090600_003 | view | 251 |
| TriclinicPBCEnergyAndForces_random_64atom_Si__TE_468052402821_001.txz | Tar+XZ | Linux and OS X archive |
| TriclinicPBCEnergyAndForces_random_64atom_Si__TE_468052402821_001.zip | Zip | Windows archive |
This Test requires a Test Driver. Archives for the Test Driver TriclinicPBCEnergyAndForces__TD_892847239811_001 appear below.
| TriclinicPBCEnergyAndForces__TD_892847239811_001.txz | Tar+XZ | Linux and OS X archive |
| TriclinicPBCEnergyAndForces__TD_892847239811_001.zip | Zip | Windows archive |