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GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_bcc112_Fe__TE_187984704771_001

Title
A single sentence description.
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in bcc Fe v001
Description Compute grain boundary energy relation for a Fe 112 STGB
Species
The supported atomic species.
Fe
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Contributor Brandon Runnels
Maintainer Brandon Runnels
Developer Brandon Runnels
Daniel S. Karls
Brendon Waters
Published on KIM 2022
How to Cite

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

[1] Runnels B, Karls DS, Waters B. Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in bcc Fe v001 [Internet]. OpenKIM; 2022. Available from: https://openkim.org/cite/TE_187984704771_001

[2] Runnels B, Karls DS, Waters B. Relaxed energy as a function of tilt angle for a symmetric tilt grain boundary within a cubic crystal v003. OpenKIM; 2022. doi:10.25950/2c59c9d6

[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_187984704771_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.
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_bcc112_Fe__TE_187984704771_001
Citable Link https://openkim.org/cite/TE_187984704771_001
KIM Item TypeTest
DriverGrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle__TD_410381120771_003
Properties
Properties as defined in kimspec.edn. These properties are inhereted from the Test Driver.
KIM API Version2.2
Simulator Name
The name of the simulator as defined in kimspec.edn. This Simulator Name is inhereted from the Test Driver.
LAMMPS
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 GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_bcc112_Fe__TE_187984704771_000


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)
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EAM_Dynamo_BonnyCastinBullens_2013_FeW__MO_737567242631_000 view 16560458
EAM_Dynamo_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_000 view 69953804
EAM_Dynamo_BonnyPasianotCastin_2009_FeCuNi__MO_469343973171_005 view 29392997
EAM_Dynamo_BonnyPasianotMalerba_2009_FeNi__MO_267721408934_005 view 28108194
EAM_Dynamo_ChamatiPapanicolaouMishin_2006_Fe__MO_960699513424_000 view 22603180
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EAM_Dynamo_MendelevHanSrolovitz_2003Potential2_Fe__MO_769582363439_005 view 16927207
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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)
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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)
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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_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_001 view 314298451
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MEAM_LAMMPS_KimLee_2006_PtFe__MO_343168101490_001 view 257856753
MEAM_LAMMPS_KoJimLee_2012_FeP__MO_179420363944_001 view 261346270
MEAM_LAMMPS_Lee_2006_FeC__MO_856956178669_001 view 65038708
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MEAM_LAMMPS_SaLee_2008_FeTi__MO_260546967793_001 view 442265937
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_AsadiZaeemNouranian_2015_Fe__MO_492310898779_002 view 65766652
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MEAM_LAMMPS_KimShinLee_2009_FeMn__MO_058735400462_002 view 46427689
MEAM_LAMMPS_LeeBaskesKim_2001_Fe__MO_196726067688_001 view 46191124
MEAM_LAMMPS_LeeJang_2007_FeH__MO_095610951957_002 view 46603982
MEAM_LAMMPS_LeeLee_2010_FeAl__MO_332211522050_002 view 62428357
MEAM_LAMMPS_LeeLeeKim_2006_FeN__MO_432861766738_002 view 46336186
MEAM_LAMMPS_LeeShimPark_2001_FeCr__MO_150993986463_001 view 61971189
MEAM_LAMMPS_LiyanageKimHouze_2014_FeC__MO_075279800195_002 view 64660517
MEAM_LAMMPS_SaLee_2008_NbFe__MO_162036141261_002 view 63566925
MEAM_LAMMPS_WuLeeSu_2017_NiCrFe__MO_912636107108_002 view 65119893
MEAM_LAMMPS_WuLeeSu_2017_NiFe__MO_321233176498_002 view 63431709
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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)
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Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Fe__MO_331285495617_004 view 35081780
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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)
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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)
MJ_MorrisAgaLevashov_2008_Fe__MO_857282754307_003 view 7017082
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Sim_LAMMPS_EAM_BonnyPasianotTerentyev_2011_FeCr__SM_237089298463_001 view 26745779
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EAM_Dynamo__MD_120291908751_005

LJ__MD_414112407348_003
Model Error Categories Link to Error page
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 other view

MEAM_LAMMPS__MD_249792265679_001
Model Error Categories Link to Error page
MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_001 other view

MEAM_LAMMPS__MD_249792265679_002
Model Error Categories Link to Error page
MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002 other view
MEAM_LAMMPS_ChoiJoSohn_2018_CoNiCrFeMn__MO_115454747503_002 other view
MEAM_LAMMPS_ChoiKimSeol_2017_CoFe__MO_179158257180_002 other view
MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002 other view
MEAM_LAMMPS_JeongParkDo_2018_PdFe__MO_924736622203_002 other view
MEAM_LAMMPS_KimJungLee_2009_FeTiC__MO_110119204723_002 other view
MEAM_LAMMPS_KimLee_2006_PtFe__MO_343168101490_002 other view
MEAM_LAMMPS_KoJimLee_2012_FeP__MO_179420363944_002 other view
MEAM_LAMMPS_Lee_2006_FeC__MO_856956178669_002 other view
MEAM_LAMMPS_LeeWirthShim_2005_FeCu__MO_063626065437_002 other view
MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlFe__MO_304347095149_001 other view
MEAM_LAMMPS_SaLee_2008_FeTi__MO_260546967793_002 other view




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