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ElasticConstantsCubic_diamond_Cu__TE_330878926469_001

Title
A single sentence description.
 Elastic constants for diamond Cu at zero temperature v001
Description Given the zero-pressure, zero-temperature lattice constant of diamond Cu, 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.
Cu
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
Published on KIM 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] Li J, Tadmor E. Elastic constants for diamond Cu at zero temperature v001 [Internet]. OpenKIM; 2019. Available from: https://openkim.org/cite/TE_330878926469_001

[3] Tadmor EB, Li J. 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_330878926469_001
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_diamond_Cu__TE_330878926469_001
Citable Link https://openkim.org/cite/TE_330878926469_001
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_diamond_Cu__TE_330878926469_000


Models

EAM_Dynamo__MD_120291908751_005
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)
EAM_Dynamo_AcklandTichyVitek_1987_Cu__MO_179025990738_005 view 2239
EAM_Dynamo_AcklandTichyVitek_1987v2_Cu__MO_762798677854_000 view 7325
EAM_Dynamo_AcklandVitek_1990_Cu__MO_642748370624_000 view 4894
EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_005 view 7198
EAM_Dynamo_MendelevKramerOtt_2009_CuZr__MO_600021860456_005 view 15259
EAM_Dynamo_MendelevSordeletKramer_2007_CuZr__MO_120596890176_005 view 6366
MEAM_LAMMPS__MD_249792265679_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)
MEAM_LAMMPS_WangOhLee_2020_CuCo__MO_694335101831_001 view 65256
MEAM_LAMMPS_WangOhLee_2020_CuCo__MO_849011491644_001 view 112778
MEAM_LAMMPS__MD_249792265679_002
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)
MEAM_LAMMPS_AgrawalMirzaeifar_2021_CuC__MO_028979335952_002 view 42700
MEAM_LAMMPS_AsadiZaeemNouranian_2015_Cu__MO_390178379548_002 view 19068
MEAM_LAMMPS_EtesamiAsadi_2018_Cu__MO_227887284491_002 view 31510
MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002 view 120222
MEAM_LAMMPS_JeongParkDo_2018_PdCu__MO_353393547686_002 view 31966
MEAM_LAMMPS_KangSaLee_2009_ZrAgCu__MO_813575892799_002 view 30992
MEAM_LAMMPS_KimLee_2008_CuZr__MO_407917731909_001 view 21265
MEAM_LAMMPS_KimSeolJi_2017_PtCu__MO_070797404269_002 view 29006
MEAM_LAMMPS_LeeShim_2004_NiCu__MO_409065472403_002 view 38356
MEAM_LAMMPS_LeeShimBaskes_2003_Cu__MO_087820130586_001 view 11853
MEAM_LAMMPS_LeeWirthShim_2005_FeCu__MO_063626065437_002 view 39506
MEAM_LAMMPS_MirazDhariwalMeng_2020_CuNTi__MO_122936827583_002 view 81488
MEAM_LAMMPS_Wagner_2007_Cu__MO_313717476091_002 view 29743
MEAM_LAMMPS_WangOhLee_2020_CuMo__MO_380272712420_002 view 35766
MEAM_LAMMPS_WangOhLee_2020_CuMo__MO_486450342170_002 view 61252
SNAP__MD_536750310735_000
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)
SNAP_LiHuChen_2018_Cu__MO_529419924683_000 view 5827
SNAP_ZuoChenLi_2019_Cu__MO_931672895580_000 view 10464
SNAP_ZuoChenLi_2019quadratic_Cu__MO_265210066873_000 view 8334
No Driver
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)
EAM_NN_Johnson_1988_Cu__MO_887933271505_003 view 40344
Sim_LAMMPS_ADP_ApostolMishin_2011_AlCu__SM_667696763561_000 view 50735
Sim_LAMMPS_ADP_PunDarlingKecskes_2015_CuTa__SM_399364650444_000 view 43409
Sim_LAMMPS_BOP_ZhouWardFoster_2015_CCu__SM_784926969362_000 view 38483
Sim_LAMMPS_BOP_ZhouWardFoster_2015_CuH__SM_404135993060_000 view 28758
Sim_LAMMPS_BOP_ZhouWardFoster_2016_AlCu__SM_566399258279_000 view 29110
Sim_LAMMPS_MEAM_AsadiZaeemNouranian_2015_Cu__SM_239791545509_000 view 7773
Sim_LAMMPS_MEAM_EtesamiAsadi_2018_Cu__SM_316120381362_000 view 8701
Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 view 14235
Sim_LAMMPS_MEAM_Wagner_2007_Cu__SM_521856783904_000 view 6846
Sim_LAMMPS_Polymorphic_Zhou_2004_CuTa__SM_453737875254_000 view 21209


Errors

EAM_Dynamo__MD_120291908751_005
Model Error Categories Link to Error page
EAM_Dynamo_AdamsFoilesWolfer_1989Universal6_Cu__MO_145873824897_000 other view
EAM_Dynamo_BonnyPasianotCastin_2009_FeCuNi__MO_469343973171_005 other view
EAM_Dynamo_BorovikovMendelevKing_2016_CuZr__MO_097471813275_000 other view
EAM_Dynamo_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_000 other view
EAM_Dynamo_FarkasCaro_2018_FeNiCrCoCu__MO_803527979660_000 other view
EAM_Dynamo_FischerSchmitzEich_2019_CuNi__MO_266134052596_000 other view
EAM_Dynamo_Foiles_1985_Cu__MO_831121933939_000 other view
EAM_Dynamo_FoilesBaskesDaw_1986Universal3_Cu__MO_666348409573_004 other view
EAM_Dynamo_GolaPastewka_2018_CuAu__MO_426403318662_000 other view
EAM_Dynamo_HoytGarvinWebb_2003_PbCu__MO_119135752160_005 other view
EAM_Dynamo_LiuLiuBorucki_1999_AlCu__MO_020851069572_000 other view
EAM_Dynamo_MendelevKing_2008_Cu__MO_748636486270_005 other view
EAM_Dynamo_MendelevKramerBecker_2008_Cu__MO_945691923444_005 other view
EAM_Dynamo_MendelevSunZhang_2019_CuZr__MO_609260676108_000 other view
EAM_Dynamo_MishinMehlPapaconstantopoulos_2001_Cu__MO_346334655118_005 other view
EAM_Dynamo_OnatDurukanoglu_2014_CuNi__MO_592013496703_005 other view
EAM_Dynamo_WilliamsMishinHamilton_2006_CuAg__MO_128703483589_005 other view
EAM_Dynamo_WuTrinkle_2009_CuAg__MO_270337113239_005 other view
EAM_Dynamo_ZhouJohnsonWadley_2004_Cu__MO_127245782811_005 other view
EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 other view
EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_CuAgAu__MO_318213562153_000 other view
EAM_Dynamo_ZhouWadleyJohnson_2001_Cu__MO_380822813353_000 other view
EAM_Dynamo_ZhouWadleyJohnson_2001_CuTa__MO_547744193826_000 other view
EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Cu__MO_759493141826_000 other view
EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_CuTa__MO_950828638160_000 other view

EMT_Asap__MD_128315414717_004

LJ__MD_414112407348_003
Model Error Categories Link to Error page
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 other view

MEAM_LAMMPS__MD_249792265679_002

Morse_Shifted__MD_552566534109_004

No Driver
Model Error Categories Link to Error page
EAM_Mendelev_2019_CuZr__MO_945018740343_000 other view


Files

LICENSE.CDDL
Makefile
dependencies.edn
kimprovenance.edn
kimspec.edn
pipeline.stdin.tpl
requirements.txt
results.edn.tpl
runner

Download

ElasticConstantsCubic_diamond_Cu__TE_330878926469_001.txz Tar+XZ Linux and OS X archive
ElasticConstantsCubic_diamond_Cu__TE_330878926469_001.zip Zip Windows archive

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

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