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CohesiveEnergyVsLatticeConstant_bcc_Fe__TE_509164219708_004

Title
A single sentence description.
Cohesive energy versus lattice constant curve for bcc Fe v004
Description This Test computes an energy vs. lattice constant curve for bcc Fe. The curve is computed for lattice constants ranging from 0.5*a_0 to 1.5*a_0, where a_0 represents the equilibrium lattice constant. The value for a_0 is obtained by querying the KIM database for the results of LatticeConstantCubicEnergy_bcc_Fe when paired against the Model being used.
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 Daniel S. Karls
Maintainer Daniel S. Karls
Developer Daniel S. Karls
Published on KIM 2022
How to Cite

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

[1] Cohesive energy versus lattice constant curve for bcc Fe v004. OpenKIM; 2022.

[2] Cohesive energy versus lattice constant curve for monoatomic cubic lattices v003. OpenKIM; 2019. doi:10.25950/64cb38c5

[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_509164219708_004
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.
CohesiveEnergyVsLatticeConstant_bcc_Fe__TE_509164219708_004
Citable Link https://openkim.org/cite/TE_509164219708_004
KIM Item TypeTest
DriverCohesiveEnergyVsLatticeConstant__TD_554653289799_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 CohesiveEnergyVsLatticeConstant_bcc_Fe__TE_509164219708_003


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_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_000 view 12486
EAM_Dynamo_BonnyPasianotCastin_2009_FeCuNi__MO_469343973171_005 view 9707
EAM_Dynamo_BonnyPasianotMalerba_2009_FeNi__MO_267721408934_005 view 10846
EAM_Dynamo_BonnyTerentyevPasianot_2011_FeNiCr__MO_677715648236_000 view 9608
EAM_Dynamo_ChamatiPapanicolaouMishin_2006_Fe__MO_960699513424_000 view 5301
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EAM_Dynamo_HepburnAckland_2008_FeC__MO_143977152728_005 view 73314
EAM_Dynamo_Marinica_2007_Fe__MO_466808877130_000 view 57985
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EAM_Dynamo_MendelevBorovikov_2020_FeNiCr__MO_922363340570_000 view 23990
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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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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 1930
EAM_MagneticCubic_MendelevHanSrolovitz_2003_Fe__MO_856295952425_002 view 2158
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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)
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 view 3591
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_AsadiZaeemNouranian_2015_Fe__MO_492310898779_001 view 4068
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MEAM_LAMMPS_ChoiKimSeol_2017_CoFe__MO_179158257180_001 view 7897
MEAM_LAMMPS_EtesamiAsadi_2018_Fe__MO_549900287421_001 view 3789
MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_001 view 23035
MEAM_LAMMPS_JeongParkDo_2018_PdFe__MO_924736622203_001 view 6087
MEAM_LAMMPS_KimJungLee_2009_FeTiC__MO_110119204723_001 view 14536
MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_001 view 14839
MEAM_LAMMPS_KimLee_2006_PtFe__MO_343168101490_001 view 5878
MEAM_LAMMPS_KimShinLee_2009_FeMn__MO_058735400462_001 view 16362
MEAM_LAMMPS_KoJimLee_2012_FeP__MO_179420363944_001 view 8693
MEAM_LAMMPS_Lee_2006_FeC__MO_856956178669_001 view 16213
MEAM_LAMMPS_LeeBaskesKim_2001_Fe__MO_196726067688_000 view 8312
MEAM_LAMMPS_LeeShimPark_2001_FeCr__MO_150993986463_000 view 8345
MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlFe__MO_304347095149_000 view 14611
MEAM_LAMMPS_SaLee_2008_FeTi__MO_260546967793_001 view 6007
MEAM_LAMMPS_SaLee_2008_NbFe__MO_162036141261_001 view 9757
MEAM_LAMMPS_WuLeeSu_2017_NiCrFe__MO_912636107108_001 view 23146
MEAM_LAMMPS_WuLeeSu_2017_NiFe__MO_321233176498_001 view 7977
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 1930
Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Fe__MO_331285495617_004 view 2089
Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Fe__MO_984358344196_004 view 3504
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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)
Tersoff_LAMMPS_ByggmastarNagelAlbe_2019_FeO__MO_608695023236_000 view 2298
Tersoff_LAMMPS_MuellerErhartAlbe_2007_Fe__MO_137964310702_004 view 3392
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 1880
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Sim_LAMMPS_EAM_BonnyCastinBullens_2013_FeCrW__SM_699257350704_001 view 72196
Sim_LAMMPS_EAM_BonnyPasianotTerentyev_2011_FeCr__SM_237089298463_001 view 43186
Sim_LAMMPS_EAM_EichBeinkeSchmitz_2015_FeCr__SM_731771351835_000 view 31495
Sim_LAMMPS_TersoffZBL_ByggmastarGranberg_2020_Fe__SM_958863895234_000 view 1701
Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000 view 1591





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