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GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_bcc110_Fe__TE_558145380113_000

Title
A single sentence description.
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in bcc Fe v000
Description Compute grain boundary energy relation for a Fe 110 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
Published on KIM 2019
How to Cite Click here to download this citation in BibTeX format.
Funding Not available
Short KIM ID
The unique KIM identifier code.
TE_558145380113_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.
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_bcc110_Fe__TE_558145380113_000
Citable Link https://openkim.org/cite/TE_558145380113_000
KIM Item TypeTest
DriverGrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle__TD_410381120771_002
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.
LAMMPS
Programming Language(s)
The programming languages used in the code and the percentage of the code written in each one.
100.00% Python


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_AcklandBaconCalder_1997_Fe__MO_142799717516_005 view 1697083
EAM_Dynamo_AcklandMendelevSrolovitz_2004_FeP__MO_884343146310_005 view 4253298
EAM_Dynamo_BelandTammMu_2017_FeNiCr__MO_715003088863_000 view 25780261
EAM_Dynamo_BonnyCastinBullens_2013_FeW__MO_737567242631_000 view 3646718
EAM_Dynamo_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_000 view 11383975
EAM_Dynamo_BonnyPasianotCastin_2009_FeCuNi__MO_469343973171_005 view 4095395
EAM_Dynamo_BonnyPasianotMalerba_2009_FeNi__MO_267721408934_005 view 3878873
EAM_Dynamo_BonnyTerentyevPasianot_2011_FeNiCr__MO_677715648236_000 view 25755963
EAM_Dynamo_ChamatiPapanicolaouMishin_2006_Fe__MO_960699513424_000 view 4842365
EAM_Dynamo_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_000 view 38330189
EAM_Dynamo_HepburnAckland_2008_FeC__MO_143977152728_005 view 6229751
EAM_Dynamo_Marinica_2007_Fe__MO_466808877130_000 view 8365705
EAM_Dynamo_Marinica_2011_Fe__MO_255315407910_000 view 9500196
EAM_Dynamo_Mendelev_2003_Fe__MO_546673549085_000 view 3732813
EAM_Dynamo_MendelevBorovikov_2020_FeNiCr__MO_922363340570_000 view 22776241
EAM_Dynamo_MendelevHanSon_2007_VFe__MO_249706810527_005 view 4225978
EAM_Dynamo_MendelevHanSrolovitz_2003_Fe__MO_807997826449_000 view 3741460
EAM_Dynamo_MendelevHanSrolovitz_2003Potential2_Fe__MO_769582363439_005 view 3765051
EAM_Dynamo_MendelevHanSrolovitz_2003Potential5_Fe__MO_942420706858_005 view 4070644
EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_005 view 6930478
EAM_Dynamo_Olsson_2009_Fe__MO_024705128470_000 view 12763014
EAM_Dynamo_SunZhangMendelev_2022_Fe__MO_044341472608_000 view 8322982
EAM_Dynamo_Wen_2021_FeH__MO_634187028437_000 view 7709353
EAM_Dynamo_ZhouFosterSills_2018_FeNiCr__MO_036303866285_000 view 13206290
EAM_Dynamo_ZhouJohnsonWadley_2004_Fe__MO_650279905230_005 view 3629361
EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Fe__MO_681088298208_000 view 3603013
EAM_Magnetic2GQuintic__MD_543355979582_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)
EAM_Magnetic2GQuintic_ChiesaDerletDudarev_2011_Fe__MO_140444321607_002 view 3583118
EAM_MagneticCubic__MD_620624592962_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)
EAM_MagneticCubic_DudarevDerlet_2005_Fe__MO_135034229282_002 view 2953886
EAM_MagneticCubic_MendelevHanSrolovitz_2003_Fe__MO_856295952425_002 view 4790357
MEAM_LAMMPS__MD_249792265679_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)
MEAM_LAMMPS_AsadiZaeemNouranian_2015_Fe__MO_492310898779_000 view 13352923
MEAM_LAMMPS_ChoiJoSohn_2018_CoNiCrFeMn__MO_115454747503_000 view 41393531
MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_000 view 31199918
MEAM_LAMMPS_JeongParkDo_2018_PdFe__MO_924736622203_000 view 39583513
MEAM_LAMMPS_KimJungLee_2009_FeTiC__MO_110119204723_000 view 46338410
MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_000 view 12690059
MEAM_LAMMPS_KimLee_2006_PtFe__MO_343168101490_000 view 32852844
MEAM_LAMMPS_KoJimLee_2012_FeP__MO_179420363944_000 view 41506177
MEAM_LAMMPS_LeeJang_2007_FeH__MO_095610951957_000 view 10319242
MEAM_LAMMPS_LeeLee_2010_FeAl__MO_332211522050_000 view 13968845
MEAM_LAMMPS_LeeLeeKim_2006_FeN__MO_432861766738_000 view 10201099
MEAM_LAMMPS_LeeWirthShim_2005_FeCu__MO_063626065437_000 view 14094317
MEAM_LAMMPS_LiyanageKimHouze_2014_FeC__MO_075279800195_000 view 14346681
MEAM_LAMMPS_SaLee_2008_FeTi__MO_260546967793_000 view 47349826
MEAM_LAMMPS_WuLeeSu_2017_NiCrFe__MO_912636107108_000 view 14733520
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_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_001 view 104781208
MEAM_LAMMPS_ChoiKimSeol_2017_CoFe__MO_179158257180_001 view 21789508
MEAM_LAMMPS_EtesamiAsadi_2018_Fe__MO_549900287421_001 view 20212231
MEAM_LAMMPS_KimShinLee_2009_FeMn__MO_058735400462_001 view 16213959
MEAM_LAMMPS_Lee_2006_FeC__MO_856956178669_001 view 16173777
MEAM_LAMMPS_LeeBaskesKim_2001_Fe__MO_196726067688_000 view 15826175
MEAM_LAMMPS_LeeShimPark_2001_FeCr__MO_150993986463_000 view 30097177
MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlFe__MO_304347095149_000 view 69243512
MEAM_LAMMPS_SaLee_2008_NbFe__MO_162036141261_001 view 22017838
MEAM_LAMMPS_WuLeeSu_2017_NiFe__MO_321233176498_001 view 21854803
Morse_Shifted__MD_552566534109_004
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)
Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Fe__MO_147603128437_004 view 29841514
Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Fe__MO_331285495617_004 view 10810792
Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Fe__MO_984358344196_004 view 15649029
Tersoff_LAMMPS__MD_077075034781_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)
Tersoff_LAMMPS_MuellerErhartAlbe_2007_Fe__MO_137964310702_004 view 72807162
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 1141603
Sim_LAMMPS_ADP_StarikovSmirnovaPradhan_2021_Fe__SM_906654900816_000 view 16649551
Sim_LAMMPS_EAM_BonnyCastinBullens_2013_FeCrW__SM_699257350704_001 view 13033497
Sim_LAMMPS_EAM_BonnyPasianotTerentyev_2011_FeCr__SM_237089298463_001 view 21163675
Sim_LAMMPS_EAM_EichBeinkeSchmitz_2015_FeCr__SM_731771351835_000 view 16163264
Sim_LAMMPS_MEAM_AsadiZaeemNouranian_2015_Fe__SM_042630680993_000 view 9936247
Sim_LAMMPS_MEAM_EtesamiAsadi_2018_Fe__SM_267016608755_000 view 9518712
Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 view 21079263
Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000 view 31705020
Sim_LAMMPS_MEAM_LiyanageSeongGonHouze_2014_FeC__SM_652425777808_000 view 10000003
Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001 view 225122898
Sim_LAMMPS_TersoffZBL_ByggmastarGranberg_2020_Fe__SM_958863895234_000 view 20967826
Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000 view 25362794


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_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_001

Tersoff_LAMMPS__MD_077075034781_005
Model Error Categories Link to Error page
Tersoff_LAMMPS_ByggmastarNagelAlbe_2019_FeO__MO_608695023236_000 other view

No Driver




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