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CohesiveEnergyVsLatticeConstant_fcc_Fe__TE_431563044903_004

Title
A single sentence description.
Cohesive energy versus lattice constant curve for fcc Fe v004
Description This Test computes an energy vs. lattice constant curve for fcc 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_fcc_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 fcc 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_431563044903_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_fcc_Fe__TE_431563044903_004
Citable Link https://openkim.org/cite/TE_431563044903_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_fcc_Fe__TE_431563044903_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)
EAM_Dynamo_AcklandBaconCalder_1997_Fe__MO_142799717516_005 view 9765
EAM_Dynamo_AcklandMendelevSrolovitz_2004_FeP__MO_884343146310_005 view 14312
EAM_Dynamo_BelandTammMu_2017_FeNiCr__MO_715003088863_000 view 11885
EAM_Dynamo_BonnyCastinBullens_2013_FeW__MO_737567242631_000 view 6564
EAM_Dynamo_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_000 view 14946
EAM_Dynamo_BonnyPasianotCastin_2009_FeCuNi__MO_469343973171_005 view 9528
EAM_Dynamo_BonnyPasianotMalerba_2009_FeNi__MO_267721408934_005 view 6455
EAM_Dynamo_BonnyTerentyevPasianot_2011_FeNiCr__MO_677715648236_000 view 9389
EAM_Dynamo_ChamatiPapanicolaouMishin_2006_Fe__MO_960699513424_000 view 7678
EAM_Dynamo_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_000 view 8862
EAM_Dynamo_FarkasCaro_2018_FeNiCrCoCu__MO_803527979660_000 view 13418
EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_000 view 9051
EAM_Dynamo_HepburnAckland_2008_FeC__MO_143977152728_005 view 62058
EAM_Dynamo_Marinica_2007_Fe__MO_466808877130_000 view 51520
EAM_Dynamo_Marinica_2011_Fe__MO_255315407910_000 view 66866
EAM_Dynamo_MendelevBorovikov_2020_FeNiCr__MO_922363340570_000 view 33172
EAM_Dynamo_MendelevHanSon_2007_VFe__MO_249706810527_005 view 13964
EAM_Dynamo_MendelevHanSrolovitz_2003_Fe__MO_807997826449_000 view 7668
EAM_Dynamo_MendelevHanSrolovitz_2003Potential2_Fe__MO_769582363439_005 view 10772
EAM_Dynamo_MendelevHanSrolovitz_2003Potential5_Fe__MO_942420706858_005 view 7310
EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_005 view 14103
EAM_Dynamo_Olsson_2009_Fe__MO_024705128470_000 view 15170
EAM_Dynamo_SunZhangMendelev_2022_Fe__MO_044341472608_000 view 16698
EAM_Dynamo_Wen_2021_FeH__MO_634187028437_000 view 13338
EAM_Dynamo_ZhouFosterSills_2018_FeNiCr__MO_036303866285_000 view 6226
EAM_Dynamo_ZhouJohnsonWadley_2004_Fe__MO_650279905230_005 view 3232
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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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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 1880
EAM_MagneticCubic_MendelevHanSrolovitz_2003_Fe__MO_856295952425_002 view 2907
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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 3951
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 5255
MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_001 view 25606
MEAM_LAMMPS_ChoiJoSohn_2018_CoNiCrFeMn__MO_115454747503_001 view 36124
MEAM_LAMMPS_ChoiKimSeol_2017_CoFe__MO_179158257180_001 view 10362
MEAM_LAMMPS_EtesamiAsadi_2018_Fe__MO_549900287421_001 view 3939
MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_001 view 30638
MEAM_LAMMPS_JeongParkDo_2018_PdFe__MO_924736622203_001 view 6007
MEAM_LAMMPS_KimJungLee_2009_FeTiC__MO_110119204723_001 view 10065
MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_001 view 14939
MEAM_LAMMPS_KimLee_2006_PtFe__MO_343168101490_001 view 5928
MEAM_LAMMPS_KimShinLee_2009_FeMn__MO_058735400462_001 view 10734
MEAM_LAMMPS_KoJimLee_2012_FeP__MO_179420363944_001 view 8474
MEAM_LAMMPS_LeeBaskesKim_2001_Fe__MO_196726067688_000 view 4734
MEAM_LAMMPS_LeeJang_2007_FeH__MO_095610951957_001 view 5938
MEAM_LAMMPS_LeeShimPark_2001_FeCr__MO_150993986463_000 view 8375
MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlFe__MO_304347095149_000 view 8046
MEAM_LAMMPS_SaLee_2008_FeTi__MO_260546967793_001 view 7454
MEAM_LAMMPS_SaLee_2008_NbFe__MO_162036141261_001 view 10026
MEAM_LAMMPS_WuLeeSu_2017_NiCrFe__MO_912636107108_001 view 15247
MEAM_LAMMPS_WuLeeSu_2017_NiFe__MO_321233176498_001 view 12672
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 2059
Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Fe__MO_331285495617_004 view 2870
Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Fe__MO_984358344196_004 view 2168
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 2870
Tersoff_LAMMPS_MuellerErhartAlbe_2007_Fe__MO_137964310702_004 view 2317
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 2795
Sim_LAMMPS_ADP_StarikovSmirnovaPradhan_2021_Fe__SM_906654900816_000 view 6858
Sim_LAMMPS_EAM_BonnyCastinBullens_2013_FeCrW__SM_699257350704_001 view 58622
Sim_LAMMPS_EAM_BonnyPasianotTerentyev_2011_FeCr__SM_237089298463_001 view 41952
Sim_LAMMPS_EAM_EichBeinkeSchmitz_2015_FeCr__SM_731771351835_000 view 27544
Sim_LAMMPS_TersoffZBL_ByggmastarGranberg_2020_Fe__SM_958863895234_000 view 2497
Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000 view 2646





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