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CohesiveEnergyVsLatticeConstant_fcc_Ti__TE_406056102498_004

Title
A single sentence description.
Cohesive energy versus lattice constant curve for fcc Ti v004
Description This Test computes an energy vs. lattice constant curve for fcc Ti. 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_Ti when paired against the Model being used.
Species
The supported atomic species.
Ti
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] Karls DS. Cohesive energy versus lattice constant curve for fcc Ti v004 [Internet]. OpenKIM; 2022. Available from: https://openkim.org/cite/TE_406056102498_004

[2] Karls DS. 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_406056102498_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_Ti__TE_406056102498_004
Citable Link https://openkim.org/cite/TE_406056102498_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_Ti__TE_406056102498_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_Ackland_1992_Ti__MO_748534961139_005 view 8086
EAM_Dynamo_FarkasJones_1996_NbTiAl__MO_042691367780_000 view 11010
EAM_Dynamo_MendelevUnderwoodAckland_2016pot1_Ti__MO_143373446649_000 view 7599
EAM_Dynamo_MendelevUnderwoodAckland_2016pot3_Ti__MO_819959112190_000 view 7847
EAM_Dynamo_MendelevUnderwoodAckland_2016pset2_Ti__MO_938747375043_000 view 8614
EAM_Dynamo_ZhouJohnsonWadley_2004_Ti__MO_723456820410_005 view 3239
EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Ti__MO_101966451181_000 view 3034
EAM_Dynamo_ZopeMishin_2003_TiAl__MO_117656786760_005 view 15976
LJ__MD_414112407348_003
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 3690
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_AlmyrasSangiovanniSarakinos_2019_NAlTi__MO_958395190627_002 view 13328
MEAM_LAMMPS_HennigLenoskyTrinkle_2008_Ti__MO_520569947398_002 view 4257
MEAM_LAMMPS_HuangLiuDuan_2021_HfNbTaTiZr__MO_893505888031_002 view 33718
MEAM_LAMMPS_JeongParkDo_2018_PdTi__MO_086900950763_002 view 3755
MEAM_LAMMPS_KavousiNovakBaskes_2019_NiTi__MO_050461957184_002 view 8026
MEAM_LAMMPS_KimJungLee_2009_FeTiC__MO_110119204723_002 view 10453
MEAM_LAMMPS_KimKimJung_2016_AlTi__MO_618133763375_002 view 6047
MEAM_LAMMPS_KimKimJung_2017_NiAlTi__MO_478967255435_002 view 11043
MEAM_LAMMPS_KimLee_2008_TiC__MO_134206624109_002 view 4128
MEAM_LAMMPS_KimLee_2008_TiN__MO_070542625990_002 view 3607
MEAM_LAMMPS_KimLeeBaskes_2006_Ti__MO_472654156677_001 view 2815
MEAM_LAMMPS_KimSeolJi_2017_PtTi__MO_280985530673_002 view 3828
MEAM_LAMMPS_KoGrabowskiNeugebauer_2015_NiTi__MO_663355627503_002 view 8016
MEAM_LAMMPS_MaiselKoZhang_2017_VNiTi__MO_744610363128_002 view 21129
MEAM_LAMMPS_MirazDhariwalMeng_2020_CuNTi__MO_122936827583_002 view 10675
MEAM_LAMMPS_OhSeolLee_2020_CoTi__MO_862371677648_002 view 6276
MEAM_LAMMPS_SaLee_2008_FeTi__MO_260546967793_002 view 7215
MEAM_LAMMPS_SunRamachandranWick_2018_TiAl__MO_022920256108_002 view 6883
MEAM_LAMMPS_ZhangTrinkle_2016_TiO__MO_612732924171_002 view 4123
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_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_000 view 2650
Tersoff_LAMMPS_PlummerTucker_2019_TiAlC__MO_736419017411_000 view 2596
Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000 view 2417
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)
Sim_LAMMPS_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 view 7509
Sim_LAMMPS_MEAM_HennigLenoskyTrinkle_2008_Ti__SM_318953488749_000 view 3681
Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000 view 7068
Sim_LAMMPS_MEAM_KoGrabowskiNeugebauer_2015_NiTi__SM_770142935022_000 view 5470
Sim_LAMMPS_MEAM_MaiselKoZhang_2017_VNiTi__SM_971529344487_000 view 11558


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