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ElasticConstantsCubic_bcc_Zr__TE_286034503723_006

Title
A single sentence description.
Elastic constants for bcc Zr at zero temperature v006
Description Given the zero-pressure, zero-temperature lattice constant of bcc Zr, 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.
Zr
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
Computer-generated
Contributor Ellad B. Tadmor
Maintainer Ellad B. Tadmor
Publication Year 2019
How to Cite

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] Elastic constants for bcc Zr at zero temperature v006. OpenKIM; 2019.

[3] 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.
Funding Not available
Short KIM ID
The unique KIM identifier code.
TE_286034503723_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_bcc_Zr__TE_286034503723_006
Citable Link https://openkim.org/cite/TE_286034503723_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_bcc_Zr__TE_286034503723_005


Models

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_AcklandWoodingBacon_1995v2_Zr__MO_398441626455_000 view 1376
EAM_Dynamo_BorovikovMendelevKing_2016_CuZr__MO_097471813275_000 view 6238
EAM_Dynamo_Mendelev_2007_Zr__MO_848899341753_000 view 1919
EAM_Dynamo_MendelevKramerHao_2012_NiZr__MO_149104665840_005 view 1919
EAM_Dynamo_MendelevKramerOtt_2009_CuZr__MO_600021860456_005 view 2207
EAM_Dynamo_MendelevSordeletKramer_2007_CuZr__MO_120596890176_005 view 6398
EAM_Dynamo_MendelevSunZhang_2019_CuZr__MO_609260676108_000 view 3740
EAM_Dynamo_WilsonMendelev_2015_NiZr__MO_306032198193_000 view 1983
EAM_Dynamo_ZhouJohnsonWadley_2004_Zr__MO_103270551167_005 view 2239
EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Zr__MO_380166217430_000 view 6174
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_MetalGlass_PaduraruKenoufiBailey_2007_CuZr__MO_987541074959_001 view 2079
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 4287
MEAM_LAMMPS__MD_249792265679_000
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)
MEAM_LAMMPS_HuangLiuDuan_2021_HfNbTaTiZr__MO_893505888031_000 view 3214
MEAM_LAMMPS_KangSaLee_2009_ZrAgCu__MO_813575892799_000 view 3254
MEAM_LAMMPS_LeeLee_2014_ZrH__MO_946208788356_000 view 3822
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)
EAM_Dynamo_MendelevAckland_2007_Zr__MO_537826574817_000 view 2463
EAM_Dynamo_MendelevAckland_2007v3_Zr__MO_004835508849_000 view 1855
EAM_Mendelev_2019_CuZr__MO_945018740343_000 view 3127
Sim_LAMMPS_ADP_SmirnovaStarikov_2017_ZrNb__SM_937902197407_000 view 7773


Errors

MEAM_2NN__MD_111291751625_001
Model Error Categories Link to Error page
MEAM_2NN_Fe_to_Ga__MO_145522277939_001 mismatch view

No Driver
Model Error Categories Link to Error page
Dipole_Umeno_YSZ__MO_394669891912_001 mismatch view




Download Dependency

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ElasticConstantsCubic__TD_011862047401_006.zip Zip Windows archive

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