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ClusterEnergyAndForces_7atom_Si__TE_434838324055_002

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 short statement of applicability which will accompany any results computed using it. A developer can use the disclaimer to inform 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 karls
Maintainer karls
Author Daniel S. Karls
Publication Year 2018
Item Citation Click here to download a citation in BibTeX format.
Short KIM ID
The unique KIM identifier code.
TE_434838324055_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_7atom_Si__TE_434838324055_002
Citable Link https://openkim.org/cite/TE_434838324055_002
KIM Item TypeTest
DriverClusterEnergyAndForces__TD_000043093022_002
Properties
Properties as defined in kimspec.edn. These properties are inhereted from the Test Driver.
KIM API Version2.0
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_7atom_Si__TE_434838324055_001
ClusterEnergyAndForces 7atom Si TE_434838324055_002


Models

EDIP__MD_506186535567_002
Model Test Results Link to Test Results page Benchmark time
Usertime muliplied 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 476
LJ__MD_414112407348_003
Model Test Results Link to Test Results page Benchmark time
Usertime muliplied 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
MFF__MD_514777050453_001
Model Test Results Link to Test Results page Benchmark time
Usertime muliplied 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 623
SW__MD_335816936951_004
Model Test Results Link to Test Results page Benchmark time
Usertime muliplied 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 513
SW_BalamaneHauchShi_2017Brittle_Si__MO_381114941873_002 view 476
SW_HauchHollandMarder_1999Brittle_Si__MO_119167353542_004 view 586
SW_StillingerWeber_1985_Si__MO_405512056662_005 view 770
SW_ZhangXieHu_2014OptimizedSW1_Si__MO_800412945727_004 view 476
SW_ZhangXieHu_2014OptimizedSW2_Si__MO_475612090600_004 view 550


Errors

  • No Errors associated with this Test


Download Dependency

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ClusterEnergyAndForces__TD_000043093022_002.txz Tar+XZ Linux and OS X archive
ClusterEnergyAndForces__TD_000043093022_002.zip Zip Windows archive

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