Jump to: Models | Files | Wiki

ElasticConstantsCubic_sc_Au__TE_292034176243_006

Title
A single sentence description.
Elastic constants for sc Au at zero temperature v006
Description Given the zero-pressure, zero-temperature lattice constant of sc Au, this Test computes the corresponding elastic constants using numerical differentiation of the potential energy w.r.t. strain of the unit cell.
Species
The supported atomic species.
Au
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.
Computer-generated
Contributor tadmor
Maintainer tadmor
Author Junhao Li and Ellad Tadmor
Publication Year 2019
Item Citation

This Test originally published in [1] is archived in OpenKIM [2-5].

[1] Huntington HB. The Elastic Constants of Crystals. Solid State Physics. 1958;7:213–351. doi:10.1016/S0081-1947(08)60553-6

[2] Li J, Tadmor E. Elastic constants for sc Au at zero temperature v006. OpenKIM; 2019.

[3] Li J, Tadmor E. Elastic constants for cubic crystals at zero temperature and pressure v006. OpenKIM; 2019. doi:10.25950/5853fb8f

[4] Tadmor EB, Elliott RS, Sethna JP, Miller RE, Becker CA. The potential of atomistic simulations and the Knowledgebase of Interatomic Models. JOM. 2011;63(7):17. doi:10.1007/s11837-011-0102-6

[5] Elliott RS, Tadmor EB. Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API). OpenKIM; 2011. doi:10.25950/ff8f563a

Click here to download the above citation in BibTeX format.
Short KIM ID
The unique KIM identifier code.
TE_292034176243_006
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.
ElasticConstantsCubic_sc_Au__TE_292034176243_006
Citable Link https://openkim.org/cite/TE_292034176243_006
KIM Item TypeTest
DriverElasticConstantsCubic__TD_011862047401_006
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.
ase
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 ElasticConstantsCubic_sc_Au__TE_292034176243_005


Models

No Driver
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)
Sim_LAMMPS_ADP_StarikovLopanitsynaSmirnova_2018_SiAu__SM_985135773293_000 view 2495
EAM_Dynamo__MD_120291908751_005
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)
EAM_Dynamo_Ackland_1987_Au__MO_754413982908_000 view 1631
EAM_Dynamo_AcklandTichyVitek_1987_Au__MO_104891429740_005 view 1344
EAM_Dynamo_AdamsFoilesWolfer_1989_Au__MO_087738844640_000 view 1695
EAM_Dynamo_FoilesBaskesDaw_1986Universal3_Au__MO_559016907324_000 view 1823
EAM_Dynamo_GrocholaRusso_2005_Au__MO_557267801129_000 view 5822
EAM_Dynamo_OBrienBarrPrice_2018_PtAu__MO_946831081299_000 view 2047
EAM_Dynamo_Olsson_2010_Au__MO_228280943430_000 view 1791
EAM_Dynamo_Pun_2017_Au__MO_188701096956_000 view 1791
EAM_Dynamo_Zhakhovsky_2009_Au__MO_173248269481_000 view 2079
EAM_Dynamo_ZhouJohnsonWadley_2004_Au__MO_468407568810_005 view 1567
EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_CuAgAu__MO_318213562153_000 view 5662
EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Au__MO_684444719999_000 view 2079
EMT_Asap__MD_128315414717_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)
EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001 view 6302
EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Au__MO_017524376569_001 view 6046
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 5214
Morse_EIP__MD_429561112321_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)
Morse_EIP_GuthikondaElliott_2011_AuCd__MO_703849496106_002 view 5438





Download Dependency

This Test requires a Test Driver. Archives for the Test Driver ElasticConstantsCubic__TD_011862047401_006 appear below.


ElasticConstantsCubic__TD_011862047401_006.txz Tar+XZ Linux and OS X archive
ElasticConstantsCubic__TD_011862047401_006.zip Zip Windows archive

Wiki

Wiki is ready to accept new content.

Login to edit Wiki content