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VacancyFormationMigration_fcc_Al__TE_209799619356_000

Title
A single sentence description.
Vacancy formation and migration energy for fcc Al
Description
Species
The supported atomic species.
Al
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 originally published in [1] is archived in OpenKIM [2-5].

[1] Jónsson H, Mills G, Jacobsen KW. Nudged elastic band method for finding minimum energy paths of transitions. In: Classical and quantum dynamics in condensed phase simulations. 1998. p. 385–404. doi:10.1142/9789812839664_0016

[2] Vacancy formation and migration energy for fcc Al. OpenKIM; 2018.

[3] Vacancy formation and migration energies for cubic and hcp monoatomic crystals. OpenKIM; 2018.

[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_209799619356_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.
VacancyFormationMigration_fcc_Al__TE_209799619356_000
Citable Link https://openkim.org/cite/TE_209799619356_000
KIM Item TypeTest
DriverVacancyFormationMigration__TD_554849987965_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_CubicNaturalSpline__MD_853402641673_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)
EAM_CubicNaturalSpline_Ercolessi_Adams_Al__MO_800509458712_001 view 154538
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_Angelo_Moody_NiAlH__MO_418978237058_004 view 79315
EAM_Dynamo_Cai_Ye_AlCu__MO_942551040047_004 view 178835
EAM_Dynamo_Ercolessi_Adams_Al__MO_123629422045_004 view 181598
EAM_Dynamo_Landa_Wynblatt_AlPb__MO_699137396381_004 view 137419
EAM_Dynamo_Mendelev_Asta_AlMg__MO_658278549784_004 view 177579
EAM_Dynamo_Mendelev_Kramer_Al__MO_106969701023_004 view 141833
EAM_Dynamo_Mendelev_Srolovitz_AlFe__MO_577453891941_004 view 125970
EAM_Dynamo_Mishin_Farkas_Al__MO_651801486679_004 view 124176
EAM_Dynamo_Mishin_Mehl_NiAl__MO_109933561507_004 view 157804
EAM_Dynamo_Mishin_NiAl__MO_101214310689_004 view 149442
EAM_Dynamo_PurjaPun_Mishin_NiAl__MO_751354403791_004 view 124176
EAM_Dynamo_Sturgeon_Laird_Al__MO_120808805541_004 view 161788
EAM_Dynamo_Vailhe_Farkas_CoAl__MO_284963179498_004 view 128662
EAM_Dynamo_Winey_Kubota_Al__MO_149316865608_004 view 133076
EAM_Dynamo_Zhou_Johnson_Al__MO_131650261510_004 view 152959
EAM_Dynamo_Zope_Mishin_Al__MO_664470114311_004 view 145458
EAM_Dynamo_Zope_Mishin_TiAl__MO_117656786760_004 view 140111
EAM_QuinticClampedSpline__MD_532469991695_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)
EAM_QuinticClampedSpline_Ercolessi_Adams_Al__MO_450093727396_001 view 145315
EAM_QuinticHermiteSpline__MD_029719603993_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)
EAM_QuinticHermiteSpline_Ercolessi_Adams_Al__MO_781138671863_001 view 146463
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_Standard_Jacobsen_Stoltze_Norskov_AlAgAuCuNiPdPt__MO_118428466217_002 view 281978
IMD_EAM__MD_113599595631_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)
IMD_EAM_Schopf_AlMnPd__MO_878712978062_002 view 520764
IMD_EAM_Schopf_AlNiCo_A__MO_122703700223_002 view 213943
IMD_EAM_Schopf_AlNiCo_B__MO_128037485276_002 view 247286
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_Al__MO_140175748626_001 view 1206767
Pair_Morse_Shifted_GirifalcoWeizer_LowCutoff_Al__MO_411898953661_001 view 303621
Pair_Morse_Shifted_GirifalcoWeizer_MedCutoff_Al__MO_279544746097_001 view 613862


Errors

EMT_Asap__MD_128315414717_004

LennardJones612__MD_414112407348_002
Model Error Categories Link to Error page
LennardJones612_UniversalShifted__MO_959249795837_002 other view

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_AlmyrasSangiovanniSarakinos_2019_NAlTi__MO_958395190627_000 mismatch view
MEAM_LAMMPS_CostaAgrenClavaguera_2007_AlNi__MO_131642768288_000 mismatch view
MEAM_LAMMPS_DongKimKo_2012_CoAl__MO_099716416216_000 mismatch view
MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_000 mismatch view
MEAM_LAMMPS_JeongParkDo_2018_PdAl__MO_616482358807_000 mismatch view
MEAM_LAMMPS_KimJungLee_2015_NiAlCo__MO_876687166519_000 mismatch view
MEAM_LAMMPS_KimKimJung_2016_AlTi__MO_618133763375_000 mismatch view
MEAM_LAMMPS_KimKimJung_2017_NiAlTi__MO_478967255435_000 mismatch view
MEAM_LAMMPS_KimKimLee_2009_AlMg__MO_058537087384_000 mismatch view
MEAM_LAMMPS_KimSeolJi_2017_PtAl__MO_793141037706_000 mismatch view
MEAM_LAMMPS_KoShimLee_2011_AlH__MO_127847080751_000 mismatch view
MEAM_LAMMPS_LeeLee_2010_FeAl__MO_332211522050_000 mismatch view
MEAM_LAMMPS_PascuetFernandez_2015_Al__MO_315820974149_000 mismatch view
MEAM_LAMMPS_PascuetFernandez_2015_AlU__MO_596300673917_000 mismatch view
MEAM_LAMMPS_ShimKoKim_2013_AlVH__MO_344724145339_000 mismatch view
MEAM_LAMMPS_SunRamachandranWick_2018_TiAl__MO_022920256108_000 mismatch view

Morse_Shifted__MD_552566534109_004

No Driver
Model Error Categories Link to Error page
EAM_ErcolessiAdams_1994_Al__MO_324507536345_003 mismatch view
Sim_LAMMPS_ADP_ApostolMishin_2011_AlCu__SM_667696763561_000 mismatch view
Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000 mismatch view
Sim_LAMMPS_AGNI_BotuBatraChapman_2017_Al__SM_666183636896_000 mismatch view
Sim_LAMMPS_BOP_ZhouWardFoster_2016_AlCu__SM_566399258279_000 mismatch view
Sim_LAMMPS_Buckingham_SunStirnerHagston_2006_AlO__SM_466046725502_000 mismatch view
Sim_LAMMPS_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 mismatch view
Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 mismatch view
Sim_LAMMPS_MEAM_PascuetFernandez_2015_Al__SM_811588957187_000 mismatch view
Sim_LAMMPS_MEAM_PascuetFernandez_2015_AlU__SM_721930391003_000 mismatch view
Sim_LAMMPS_SMTBQ_SallesPolitanoAmzallag_2016_Al__SM_404097633924_000 mismatch view
Sim_LAMMPS_SMTBQ_SallesPolitanoAmzallag_2016_AlO__SM_853967355976_000 mismatch view




Download Dependency

This Test requires a Test Driver. Archives for the Test Driver VacancyFormationMigration__TD_554849987965_000 appear below.


VacancyFormationMigration__TD_554849987965_000.txz Tar+XZ Linux and OS X archive
VacancyFormationMigration__TD_554849987965_000.zip Zip Windows archive

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