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VacancyFormationEnergyRelaxationVolume_fcc_Cu__TE_864259611541_000

Title
A single sentence description.
 Monovacancy formation energy and relaxation volume for fcc Cu
Description
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.
None
Contributor Junhao Li
Maintainer Daniel S. Karls
Publication Year 2018
How to Cite

This Test is archived in OpenKIM [1-4].

[1] Monovacancy formation energy and relaxation volume for fcc Cu. OpenKIM; 2018.

[2] Monovacancy formation energy and relaxation volume for cubic and hcp monoatomic crystals. OpenKIM; 2018.

[3] 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

[4] 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_864259611541_000
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.
VacancyFormationEnergyRelaxationVolume_fcc_Cu__TE_864259611541_000
Citable Link https://openkim.org/cite/TE_864259611541_000
KIM Item TypeTest
DriverVacancyFormationEnergyRelaxationVolume__TD_647413317626_000
Properties
Properties as defined in kimspec.edn. These properties are inhereted from the Test Driver.
KIM API Version1.9.0
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


Models

EAM_Dynamo__MD_120291908751_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)
EAM_Dynamo_Ackland_Tichy_Cu__MO_179025990738_004 view 233781
EAM_Dynamo_Bonny_Pasianot_FeCuNi__MO_469343973171_004 view 258975
EAM_Dynamo_Cai_Ye_AlCu__MO_942551040047_004 view 393379
EAM_Dynamo_Foiles_Baskes_Universal3_Cu__MO_666348409573_003 view 281298
EAM_Dynamo_Hoyt_Garvin_PbCu__MO_119135752160_004 view 303118
EAM_Dynamo_Mendelev_King_Cu__MO_748636486270_004 view 316397
EAM_Dynamo_Mendelev_Kramer_Cu__MO_945691923444_004 view 299853
EAM_Dynamo_Mendelev_Kramer_CuZr__MO_600021860456_004 view 474309
EAM_Dynamo_Mendelev_Sordelet_CuZr__MO_120596890176_004 view 453493
EAM_Dynamo_Mishin_Mehl_Cu__MO_346334655118_004 view 273331
EAM_Dynamo_Onat_Durukanoglu_CuNi__MO_592013496703_004 view 337500
EAM_Dynamo_Williams_Mishin_CuAg__MO_128703483589_004 view 351461
EAM_Dynamo_Wu_Trinkle_CuAg__MO_270337113239_004 view 321099
EAM_Dynamo_Zhou_Johnson_Cu__MO_127245782811_004 view 410678
EMT_Asap__MD_128315414717_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)
EMT_Asap_MetalGlass_CuMgZr__MO_655725647552_002 view 419371
EMT_Asap_Standard_Jacobsen_Stoltze_Norskov_AlAgAuCuNiPdPt__MO_118428466217_002 view 414174
LennardJones612__MD_414112407348_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)
LennardJones612_UniversalShifted__MO_959249795837_002 view 539483
Pair_Morse_Shifted__MD_552566534109_001
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)
Pair_Morse_Shifted_GirifalcoWeizer_HighCutoff_Cu__MO_151002396060_001 view 1126916
Pair_Morse_Shifted_GirifalcoWeizer_LowCutoff_Cu__MO_673777079812_001 view 559517
Pair_Morse_Shifted_GirifalcoWeizer_MedCutoff_Cu__MO_173787283511_001 view 826627
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_Johnson_NearestNeighbor_Cu__MO_887933271505_001 view 378828


Errors

EAM_Dynamo__MD_120291908751_005

EMT_Asap__MD_128315414717_004

MEAM_2NN__MD_111291751625_001
Model Error Categories Link to Error page
MEAM_2NN_Fe_to_Ga__MO_145522277939_001 mismatch view

MEAM_LAMMPS__MD_249792265679_000
Model Error Categories Link to Error page
MEAM_LAMMPS_AgrawalMirzaeifar_2021_CuC__MO_028979335952_000 mismatch view
MEAM_LAMMPS_AsadiZaeemNouranian_2015_Cu__MO_390178379548_000 mismatch view
MEAM_LAMMPS_EtesamiAsadi_2018_Cu__MO_227887284491_000 mismatch view
MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_000 mismatch view
MEAM_LAMMPS_JeongParkDo_2018_PdCu__MO_353393547686_000 mismatch view
MEAM_LAMMPS_KangSaLee_2009_ZrAgCu__MO_813575892799_000 mismatch view
MEAM_LAMMPS_KimSeolJi_2017_PtCu__MO_070797404269_000 mismatch view
MEAM_LAMMPS_LeeShim_2004_NiCu__MO_409065472403_000 mismatch view
MEAM_LAMMPS_LeeWirthShim_2005_FeCu__MO_063626065437_000 mismatch view
MEAM_LAMMPS_MirazDhariwalMeng_2020_CuNTi__MO_122936827583_000 mismatch view
MEAM_LAMMPS_Wagner_2007_Cu__MO_313717476091_000 mismatch view
MEAM_LAMMPS_WangOhLee_2020_CuCo__MO_694335101831_000 mismatch view
MEAM_LAMMPS_WangOhLee_2020_CuCo__MO_849011491644_000 mismatch view
MEAM_LAMMPS_WangOhLee_2020_CuMo__MO_380272712420_000 mismatch view
MEAM_LAMMPS_WangOhLee_2020_CuMo__MO_486450342170_000 mismatch view

Morse_Shifted__MD_552566534109_004

SNAP__MD_536750310735_000

No Driver
Model Error Categories Link to Error page
EAM_Mendelev_2019_CuZr__MO_945018740343_000 mismatch view
Sim_LAMMPS_ADP_ApostolMishin_2011_AlCu__SM_667696763561_000 mismatch view
Sim_LAMMPS_ADP_PunDarlingKecskes_2015_CuTa__SM_399364650444_000 mismatch view
Sim_LAMMPS_BOP_ZhouWardFoster_2015_CCu__SM_784926969362_000 mismatch view
Sim_LAMMPS_BOP_ZhouWardFoster_2015_CuH__SM_404135993060_000 mismatch view
Sim_LAMMPS_BOP_ZhouWardFoster_2016_AlCu__SM_566399258279_000 mismatch view
Sim_LAMMPS_MEAM_AsadiZaeemNouranian_2015_Cu__SM_239791545509_000 mismatch view
Sim_LAMMPS_MEAM_EtesamiAsadi_2018_Cu__SM_316120381362_000 mismatch view
Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 mismatch view
Sim_LAMMPS_MEAM_Wagner_2007_Cu__SM_521856783904_000 mismatch view
Sim_LAMMPS_Polymorphic_Zhou_2004_CuTa__SM_453737875254_000 mismatch view


Files

LICENSE.CDDL
Makefile
dependencies.edn
descriptor.kim
kimprovenance.edn
kimspec.edn
pipeline.stdin.tpl
runner

Download

VacancyFormationEnergyRelaxationVolume_fcc_Cu__TE_864259611541_000.txz Tar+XZ Linux and OS X archive
VacancyFormationEnergyRelaxationVolume_fcc_Cu__TE_864259611541_000.zip Zip Windows archive

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This Test requires a Test Driver. Archives for the Test Driver VacancyFormationEnergyRelaxationVolume__TD_647413317626_000 appear below.


VacancyFormationEnergyRelaxationVolume__TD_647413317626_000.txz Tar+XZ Linux and OS X archive
VacancyFormationEnergyRelaxationVolume__TD_647413317626_000.zip Zip Windows archive

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