| Title
A single sentence description.
|
Conjugate gradient relaxation of random atomic cluster of Si atoms |
|---|---|
| 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_002) 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 | 2018 |
| How to Cite | Click here to download this citation in BibTeX format. |
| Funding | Not available |
| Short KIM ID
The unique KIM identifier code.
| TE_429523702910_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.
| ClusterEnergyAndForces_3atom_Si__TE_429523702910_002 |
| Citable Link | https://openkim.org/cite/TE_429523702910_002 |
| KIM Item Type | Test |
| Driver | ClusterEnergyAndForces__TD_000043093022_002 |
| 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_3atom_Si__TE_429523702910_001 |
| 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_JustoBazantKaxiras_1998_Si__MO_958932894036_002 | view | 367 |
| 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) |
|---|---|---|---|
| LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 | view | 623 |
| 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) |
|---|---|---|---|
| MFF_MistriotisFlytzanisFarantos_1989_Si__MO_080526771943_001 | view | 513 |
| 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) |
|---|---|---|---|
| SW_BalamaneHaliciogluTiller_1992_Si__MO_113686039439_004 | view | 696 | |
| SW_BalamaneHauchShi_2017Brittle_Si__MO_381114941873_002 | view | 513 | |
| SW_HauchHollandMarder_1999Brittle_Si__MO_119167353542_004 | view | 660 | |
| SW_LeeHwang_2012GGA_Si__MO_040570764911_000 | view | 802 | |
| SW_LeeHwang_2012LDA_Si__MO_517338295712_000 | view | 642 | |
| SW_StillingerWeber_1985_Si__MO_405512056662_005 | view | 476 | |
| SW_ZhangXieHu_2014OptimizedSW1_Si__MO_800412945727_004 | view | 550 | |
| SW_ZhangXieHu_2014OptimizedSW2_Si__MO_475612090600_004 | view | 513 |
| 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_ErhartAlbe_2005_SiC__MO_903987585848_003 | view | 963 | |
| Tersoff_LAMMPS_ErhartAlbe_2005SiII_SiC__MO_408791041969_002 | view | 738 | |
| Tersoff_LAMMPS_Tersoff_1988T2_Si__MO_245095684871_002 | view | 610 | |
| Tersoff_LAMMPS_Tersoff_1988T3_Si__MO_186459956893_002 | view | 802 | |
| Tersoff_LAMMPS_Tersoff_1989_SiC__MO_171585019474_002 | view | 802 | |
| Tersoff_LAMMPS_Tersoff_1989_SiGe__MO_350526375143_002 | view | 802 |
| 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) |
|---|---|---|---|
| ThreeBodyBondOrder_PPM_PurjaPunMishin_2017_Si__MO_566683736730_000 | view | 738 |
| 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) |
|---|---|---|---|
| ThreeBodyBondOrder_WR_WangRockett_1991_Si__MO_081872846741_000 | view | 674 |
| 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) |
|---|---|---|---|
| ThreeBodyCluster_BH_BiswasHamann_1987_Si__MO_019616213550_000 | view | 610 |
| 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) |
|---|---|---|---|
| ThreeBodyCluster_Gong_Gong_1993_Si__MO_407755720412_000 | view | 642 |
| 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) |
|---|---|---|---|
| ThreeBodyCluster_KP_KaxirasPandey_1988_Si__MO_072486242437_000 | view | 674 |
| 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) |
|---|---|---|---|
| ThreeBodyCluster_SRS_StephensonRadnySmith_1996_Si__MO_604248666067_000 | view | 866 |
| ClusterEnergyAndForces_3atom_Si__TE_429523702910_002.txz | Tar+XZ | Linux and OS X archive |
| ClusterEnergyAndForces_3atom_Si__TE_429523702910_002.zip | Zip | Windows archive |
This Test requires a Test Driver. Archives for the Test Driver ClusterEnergyAndForces__TD_000043093022_002 appear below.
| ClusterEnergyAndForces__TD_000043093022_002.txz | Tar+XZ | Linux and OS X archive |
| ClusterEnergyAndForces__TD_000043093022_002.zip | Zip | Windows archive |