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GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_bcc100_Fe__TE_175540441720_000

Title
A single sentence description.
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in bcc Fe v000
Description Compute grain boundary energy relation for a Fe 100 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_175540441720_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_bcc100_Fe__TE_175540441720_000
Citable Link https://openkim.org/cite/TE_175540441720_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 596805
EAM_Dynamo_AcklandMendelevSrolovitz_2004_FeP__MO_884343146310_005 view 1489366
EAM_Dynamo_BelandTammMu_2017_FeNiCr__MO_715003088863_000 view 15014899
EAM_Dynamo_BonnyCastinBullens_2013_FeW__MO_737567242631_000 view 1274598
EAM_Dynamo_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_000 view 8411948
EAM_Dynamo_BonnyPasianotCastin_2009_FeCuNi__MO_469343973171_005 view 1431092
EAM_Dynamo_BonnyPasianotMalerba_2009_FeNi__MO_267721408934_005 view 1336068
EAM_Dynamo_BonnyTerentyevPasianot_2011_FeNiCr__MO_677715648236_000 view 23377259
EAM_Dynamo_ChamatiPapanicolaouMishin_2006_Fe__MO_960699513424_000 view 1512424
EAM_Dynamo_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_000 view 13104984
EAM_Dynamo_HepburnAckland_2008_FeC__MO_143977152728_005 view 2382083
EAM_Dynamo_Marinica_2007_Fe__MO_466808877130_000 view 3284794
EAM_Dynamo_Marinica_2011_Fe__MO_255315407910_000 view 3533021
EAM_Dynamo_Mendelev_2003_Fe__MO_546673549085_000 view 1293772
EAM_Dynamo_MendelevBorovikov_2020_FeNiCr__MO_922363340570_000 view 5170555
EAM_Dynamo_MendelevHanSon_2007_VFe__MO_249706810527_005 view 1496791
EAM_Dynamo_MendelevHanSrolovitz_2003_Fe__MO_807997826449_000 view 1285909
EAM_Dynamo_MendelevHanSrolovitz_2003Potential2_Fe__MO_769582363439_005 view 1295496
EAM_Dynamo_MendelevHanSrolovitz_2003Potential5_Fe__MO_942420706858_005 view 1398791
EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_005 view 2306828
EAM_Dynamo_Olsson_2009_Fe__MO_024705128470_000 view 1637022
EAM_Dynamo_SunZhangMendelev_2022_Fe__MO_044341472608_000 view 4610994
EAM_Dynamo_Wen_2021_FeH__MO_634187028437_000 view 2822635
EAM_Dynamo_ZhouFosterSills_2018_FeNiCr__MO_036303866285_000 view 2920106
EAM_Dynamo_ZhouJohnsonWadley_2004_Fe__MO_650279905230_005 view 1213975
EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Fe__MO_681088298208_000 view 1216231
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 1227290
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 868029
EAM_MagneticCubic_MendelevHanSrolovitz_2003_Fe__MO_856295952425_002 view 1604973
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 4569854
MEAM_LAMMPS_LeeJang_2007_FeH__MO_095610951957_000 view 3492575
MEAM_LAMMPS_LeeLee_2010_FeAl__MO_332211522050_000 view 4737781
MEAM_LAMMPS_LeeLeeKim_2006_FeN__MO_432861766738_000 view 3488879
MEAM_LAMMPS_LeeWirthShim_2005_FeCu__MO_063626065437_000 view 4608930
MEAM_LAMMPS_LiyanageKimHouze_2014_FeC__MO_075279800195_000 view 4886092
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 37608566
MEAM_LAMMPS_ChoiJoSohn_2018_CoNiCrFeMn__MO_115454747503_001 view 21901659
MEAM_LAMMPS_ChoiKimSeol_2017_CoFe__MO_179158257180_001 view 7216927
MEAM_LAMMPS_EtesamiAsadi_2018_Fe__MO_549900287421_001 view 6738654
MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_001 view 16644780
MEAM_LAMMPS_JeongParkDo_2018_PdFe__MO_924736622203_001 view 20973011
MEAM_LAMMPS_KimJungLee_2009_FeTiC__MO_110119204723_001 view 24507829
MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_001 view 6943541
MEAM_LAMMPS_KimLee_2006_PtFe__MO_343168101490_001 view 18994393
MEAM_LAMMPS_KimShinLee_2009_FeMn__MO_058735400462_001 view 5642455
MEAM_LAMMPS_KoJimLee_2012_FeP__MO_179420363944_001 view 20917462
MEAM_LAMMPS_Lee_2006_FeC__MO_856956178669_001 view 5604949
MEAM_LAMMPS_LeeBaskesKim_2001_Fe__MO_196726067688_000 view 5441984
MEAM_LAMMPS_LeeShimPark_2001_FeCr__MO_150993986463_000 view 7182733
MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlFe__MO_304347095149_000 view 15495003
MEAM_LAMMPS_SaLee_2008_FeTi__MO_260546967793_001 view 24102679
MEAM_LAMMPS_SaLee_2008_NbFe__MO_162036141261_001 view 7256343
MEAM_LAMMPS_WuLeeSu_2017_NiCrFe__MO_912636107108_001 view 7579548
MEAM_LAMMPS_WuLeeSu_2017_NiFe__MO_321233176498_001 view 7195523
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 10431919
Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Fe__MO_331285495617_004 view 3759319
Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Fe__MO_984358344196_004 view 5190386
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_ByggmastarNagelAlbe_2019_FeO__MO_608695023236_000 view 20340644
Tersoff_LAMMPS_MuellerErhartAlbe_2007_Fe__MO_137964310702_004 view 22666967
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 382665
Sim_LAMMPS_ADP_StarikovSmirnovaPradhan_2021_Fe__SM_906654900816_000 view 3068580
Sim_LAMMPS_EAM_BonnyCastinBullens_2013_FeCrW__SM_699257350704_001 view 12058797
Sim_LAMMPS_EAM_BonnyPasianotTerentyev_2011_FeCr__SM_237089298463_001 view 6821037
Sim_LAMMPS_EAM_EichBeinkeSchmitz_2015_FeCr__SM_731771351835_000 view 5534184
Sim_LAMMPS_MEAM_AsadiZaeemNouranian_2015_Fe__SM_042630680993_000 view 3257756
Sim_LAMMPS_MEAM_EtesamiAsadi_2018_Fe__SM_267016608755_000 view 2970115
Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 view 6754090
Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000 view 9423281
Sim_LAMMPS_MEAM_LiyanageSeongGonHouze_2014_FeC__SM_652425777808_000 view 3390909
Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001 view 102476612
Sim_LAMMPS_TersoffZBL_ByggmastarGranberg_2020_Fe__SM_958863895234_000 view 8082188
Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000 view 7626129





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