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ElasticConstantsCubic_fcc_O__TE_856088776494_006

Title
A single sentence description.
Elastic constants for fcc O at zero temperature v006
Description Given the zero-pressure, zero-temperature lattice constant of fcc O, 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.
O
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 fcc O 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_856088776494_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_fcc_O__TE_856088776494_006
Citable Link https://openkim.org/cite/TE_856088776494_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_fcc_O__TE_856088776494_005


Models

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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 122838
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_GaoOteroAouadi_2013_AgTaO__MO_112077942578_000 view 5339
MEAM_LAMMPS_ZhangTrinkle_2016_TiO__MO_612732924171_000 view 4454
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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)
Tersoff_LAMMPS_ErhartJuslinGoy_2006_ZnO__MO_616776018688_003 view 2969
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_MEAM_GaoOterodelaRozaAouadi_2013_AgTaO__SM_485325656366_000 view 7421
Sim_LAMMPS_MEAM_ZhangTrinkle_2016_TiO__SM_513612626462_000 view 4542
Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001 view 65916
Sim_LAMMPS_ReaxFF_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_001 view 69848
Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 view 71734
Sim_LAMMPS_ReaxFF_KeithFantauzziJacob_2010_AuO__SM_974345878378_001 view 4699
Sim_LAMMPS_ReaxFF_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_001 view 62208
Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 view 72437
Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 view 25062
Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000 view 100616


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




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