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CohesiveEnergyVsLatticeConstant_diamond_Au__TE_464393613038_003

Title
A single sentence description.
Cohesive energy versus lattice constant curve for diamond Au v003
Description This Test computes an energy vs. lattice constant curve for diamond Au. 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_Au when paired against the Model being used.
Species
The supported atomic species.
Au
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
Publication Year 2019
How to Cite

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

[1] Cohesive energy versus lattice constant curve for diamond Au 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_464393613038_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_Au__TE_464393613038_003
Citable Link https://openkim.org/cite/TE_464393613038_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_Au__TE_464393613038_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_Ackland_1987_Au__MO_754413982908_000 view 2911
EAM_Dynamo_AcklandTichyVitek_1987_Au__MO_104891429740_005 view 3039
EAM_Dynamo_AdamsFoilesWolfer_1989_Au__MO_087738844640_000 view 1855
EAM_Dynamo_FoilesBaskesDaw_1986Universal3_Au__MO_559016907324_000 view 2047
EAM_Dynamo_GolaPastewka_2018_CuAu__MO_426403318662_000 view 2257
EAM_Dynamo_GrocholaRusso_2005_Au__MO_557267801129_000 view 3103
EAM_Dynamo_OBrienBarrPrice_2018_PtAu__MO_946831081299_000 view 2879
EAM_Dynamo_Olsson_2010_Au__MO_228280943430_000 view 3103
EAM_Dynamo_Pun_2017_Au__MO_188701096956_000 view 2975
EAM_Dynamo_Zhakhovsky_2009_Au__MO_173248269481_000 view 2911
EAM_Dynamo_ZhouJohnsonWadley_2004_Au__MO_468407568810_005 view 2303
EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_CuAgAu__MO_318213562153_000 view 2943
EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Au__MO_684444719999_000 view 2495
EAM_QuinticClampedSpline__MD_532469991695_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)
EAM_QuinticClampedSpline_Kim_2021_PtAu__MO_463728687265_000 view 3664
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_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001 view 2079
EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Au__MO_017524376569_001 view 1887
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 2431
Morse_EIP__MD_429561112321_002
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)
Morse_EIP_GuthikondaElliott_2011_AuCd__MO_703849496106_002 view 1727
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)
Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000 view 4328
Sim_LAMMPS_ADP_StarikovLopanitsynaSmirnova_2018_SiAu__SM_985135773293_000 view 2207
Sim_LAMMPS_ReaxFF_KeithFantauzziJacob_2010_AuO__SM_974345878378_001 view 2174


Errors

MEAM_2NN__MD_111291751625_001
Model Error Categories Link to Error page
MEAM_2NN_Fe_to_Ga__MO_145522277939_001 mismatch view




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CohesiveEnergyVsLatticeConstant__TD_554653289799_003.zip Zip Windows archive

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