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CohesiveEnergyVsLatticeConstant_diamond_W__TE_197093630507_003

Title
A single sentence description.
Cohesive energy versus lattice constant curve for diamond W v003
Description This Test computes an energy vs. lattice constant curve for diamond W. 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_W when paired against the Model being used.
Species
The supported atomic species.
W
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 W 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_197093630507_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_W__TE_197093630507_003
Citable Link https://openkim.org/cite/TE_197093630507_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_W__TE_197093630507_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_2003_W__MO_141627196590_005 view 3263
EAM_Dynamo_BonnyCastinBullens_2013_FeW__MO_737567242631_000 view 3007
EAM_Dynamo_BonnyGrigorev1Terentyev_2017_W__MO_234187151804_000 view 3263
EAM_Dynamo_BonnyTerentyev_2014EAM1_W__MO_292520929154_000 view 3519
EAM_Dynamo_BonnyTerentyev_2014EAM2_W__MO_626183701337_000 view 3199
EAM_Dynamo_HanZepedaAckland_2003_W__MO_286137913440_000 view 3103
EAM_Dynamo_MarinicaVentelonGilbert_2013EAM2_W__MO_204305659515_000 view 12764
EAM_Dynamo_MarinicaVentelonGilbert_2013EAM3_W__MO_706622909913_000 view 12764
EAM_Dynamo_MarinicaVentelonGilbert_2013EAM4__MO_046576227003_000 view 12956
EAM_Dynamo_ZhouJohnsonWadley_2004_W__MO_524392058194_005 view 2367
EAM_Dynamo_ZhouWadleyJohnson_2001_W__MO_621445647666_000 view 3231
EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_W__MO_914556822329_000 view 2335
EAM_MagneticCubic__MD_620624592962_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)
EAM_MagneticCubic_DerletNguyenDudarev_2007_W__MO_195478838873_002 view 2207
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 2879
Morse_Shifted__MD_552566534109_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)
Morse_Shifted_GirifalcoWeizer_1959HighCutoff_W__MO_646516726498_004 view 1215
Morse_Shifted_GirifalcoWeizer_1959LowCutoff_W__MO_489351836217_004 view 1311
Morse_Shifted_GirifalcoWeizer_1959MedCutoff_W__MO_390128289865_004 view 1215
SNAP__MD_536750310735_000
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)
SNAP_LiChenZheng_2019_NbTaWMo__MO_560387080449_000 view 501
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_EAM_BonnyCastinBullens_2013_FeCrW__SM_699257350704_000 view 10396
Sim_LAMMPS_MEAM_Lenosky_2017_W__SM_631352869360_000 view 1663


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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