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ElasticConstantsHexagonal_hcp_Cu__TE_198002759922_004

Title
A single sentence description.
Elastic constants for hcp Cu at zero temperature v004
Description Given the zero-pressure, zero-temperature lattice constants of hcp 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 jl2922
Maintainer jl2922
Author Junhao Li
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. Elastic constants for hcp Cu at zero temperature v004. OpenKIM; 2019.

[3] Li J. Elastic constants for hexagonal crystals at zero temperature v004. OpenKIM; 2019. doi:10.25950/d794c746

[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_198002759922_004
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.
ElasticConstantsHexagonal_hcp_Cu__TE_198002759922_004
Citable Link https://openkim.org/cite/TE_198002759922_004
KIM Item TypeTest
DriverElasticConstantsHexagonal__TD_612503193866_004
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 ElasticConstantsHexagonal_hcp_Cu__TE_198002759922_003


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_AcklandTichyVitek_1987_Cu__MO_179025990738_005 view 1687
EAM_Dynamo_AcklandTichyVitek_1987v2_Cu__MO_762798677854_000 view 2324
EAM_Dynamo_AcklandVitek_1990_Cu__MO_642748370624_000 view 1655
EAM_Dynamo_AdamsFoilesWolfer_1989Universal6_Cu__MO_145873824897_000 view 1815
EAM_Dynamo_BonnyPasianotCastin_2009_FeCuNi__MO_469343973171_005 view 1783
EAM_Dynamo_BorovikovMendelevKing_2016_CuZr__MO_097471813275_000 view 2069
EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_005 view 1846
EAM_Dynamo_Foiles_1985_Cu__MO_831121933939_000 view 1560
EAM_Dynamo_FoilesBaskesDaw_1986Universal3_Cu__MO_666348409573_004 view 1655
EAM_Dynamo_HoytGarvinWebb_2003_PbCu__MO_119135752160_005 view 2101
EAM_Dynamo_LiuLiuBorucki_1999_AlCu__MO_020851069572_000 view 1846
EAM_Dynamo_MendelevKing_2008_Cu__MO_748636486270_005 view 1655
EAM_Dynamo_MendelevKramerBecker_2008_Cu__MO_945691923444_005 view 1719
EAM_Dynamo_MendelevKramerOtt_2009_CuZr__MO_600021860456_005 view 1846
EAM_Dynamo_MendelevSordeletKramer_2007_CuZr__MO_120596890176_005 view 2260
EAM_Dynamo_MishinMehlPapaconstantopoulos_2001_Cu__MO_346334655118_005 view 1401
EAM_Dynamo_OnatDurukanoglu_2014_CuNi__MO_592013496703_005 view 1592
EAM_Dynamo_WilliamsMishinHamilton_2006_CuAg__MO_128703483589_005 view 1910
EAM_Dynamo_WuTrinkle_2009_CuAg__MO_270337113239_005 view 1783
EAM_Dynamo_ZhouJohnsonWadley_2004_Cu__MO_127245782811_005 view 1783
EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_CuAgAu__MO_318213562153_000 view 2101
EAM_Dynamo_ZhouWadleyJohnson_2001_Cu__MO_380822813353_000 view 2833
EAM_Dynamo_ZhouWadleyJohnson_2001_CuTa__MO_547744193826_000 view 2101
EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Cu__MO_759493141826_000 view 2069
EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_CuTa__MO_950828638160_000 view 2006
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 11875
Morse_Shifted__MD_552566534109_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)
Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Cu__MO_151002396060_003 view 3629
Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Cu__MO_673777079812_003 view 1401
Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Cu__MO_173787283511_003 view 2101
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_NN_Johnson_1988_Cu__MO_887933271505_002 view 1942
Sim_LAMMPS_ADP_ApostolMishin_2011_AlCu__SM_667696763561_000 view 3184
Sim_LAMMPS_ADP_PunDarlingKecskes_2015_CuTa__SM_399364650444_000 view 3088
Sim_LAMMPS_BOP_ZhouWardFoster_2015_CCu__SM_784926969362_000 view 177454
Sim_LAMMPS_BOP_ZhouWardFoster_2015_CuH__SM_404135993060_000 view 7768
Sim_LAMMPS_BOP_ZhouWardFoster_2016_AlCu__SM_566399258279_000 view 9041
Sim_LAMMPS_MEAM_AsadiZaeemNouranian_2015_Cu__SM_239791545509_000 view 2069
Sim_LAMMPS_MEAM_EtesamiAsadi_2018_Cu__SM_316120381362_000 view 2006
Sim_LAMMPS_MEAM_Wagner_2007_Cu__SM_521856783904_000 view 2133


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
Pair_Morse_Modified_MacDonaldMacDonald_Cu__MO_034823476734_000 mismatch view




Download Dependency

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ElasticConstantsHexagonal__TD_612503193866_004.txz Tar+XZ Linux and OS X archive
ElasticConstantsHexagonal__TD_612503193866_004.zip Zip Windows archive

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