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CohesiveEnergyVsLatticeConstant_diamond_Zr__TE_742267498137_003

Title
A single sentence description.
Cohesive energy versus lattice constant curve for diamond Zr v003
Description This Test computes an energy vs. lattice constant curve for diamond Zr. The curve is computed for lattice constants ranging from 0.8*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_diamond_Zr when paired against the Model being used.
Species
The supported atomic species.
Zr
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Contributor karls
Maintainer karls
Creator Daniel S. Karls
Publication Year 2019
Item Citation

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

[1] Cohesive energy versus lattice constant curve for diamond Zr v003. OpenKIM; 2019.

[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_742267498137_003
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_diamond_Zr__TE_742267498137_003
Citable Link https://openkim.org/cite/TE_742267498137_003
KIM Item TypeTest
DriverCohesiveEnergyVsLatticeConstant__TD_554653289799_003
Properties
Properties as defined in kimspec.edn. These properties are inhereted from the Test Driver.
KIM API Version2.0
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
Previous Version CohesiveEnergyVsLatticeConstant_diamond_Zr__TE_742267498137_002


Models

EAM_Dynamo__MD_120291908751_005
Model Test Results Link to Test Results page Benchmark time
Usertime muliplied 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_AcklandWoodingBacon_1995v2_Zr__MO_398441626455_000 view 3263
EAM_Dynamo_BorovikovMendelevKing_2016_CuZr__MO_097471813275_000 view 4351
EAM_Dynamo_Mendelev_2007_Zr__MO_848899341753_000 view 3039
EAM_Dynamo_MendelevAckland_2007_Zr__MO_537826574817_000 view 3263
EAM_Dynamo_MendelevAckland_2007v3_Zr__MO_004835508849_000 view 3231
EAM_Dynamo_MendelevKramerHao_2012_NiZr__MO_149104665840_005 view 4414
EAM_Dynamo_MendelevKramerOtt_2009_CuZr__MO_600021860456_005 view 4159
EAM_Dynamo_MendelevSordeletKramer_2007_CuZr__MO_120596890176_005 view 4574
EAM_Dynamo_MendelevSunZhang_2019_CuZr__MO_609260676108_000 view 5352
EAM_Dynamo_WilsonMendelev_2015_NiZr__MO_306032198193_000 view 4382
EAM_Dynamo_ZhouJohnsonWadley_2004_Zr__MO_103270551167_005 view 2527
EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Zr__MO_380166217430_000 view 2015
EMT_Asap__MD_128315414717_004
Model Test Results Link to Test Results page Benchmark time
Usertime muliplied 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)
EMT_Asap_MetalGlass_PaduraruKenoufiBailey_2007_CuZr__MO_987541074959_001 view 2015
LJ__MD_414112407348_003
Model Test Results Link to Test Results page Benchmark time
Usertime muliplied 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 2559
No Driver
Model Test Results Link to Test Results page Benchmark time
Usertime muliplied 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_Mendelev_2019_CuZr__MO_945018740343_000 view 903
Sim_LAMMPS_ADP_SmirnovaStarikov_2017_ZrNb__SM_937902197407_000 view 1919


Errors

MEAM_2NN__MD_111291751625_001
Model Error Categories Link to Error page
MEAM_2NN_Fe_to_Ga__MO_145522277939_001 mismatch view

No Driver
Model Error Categories Link to Error page
Dipole_Umeno_YSZ__MO_394669891912_001 mismatch view




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