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CohesiveEnergyVsLatticeConstant_bcc_W__TE_726637192481_004

Title
A single sentence description.
 Cohesive energy versus lattice constant curve for bcc W v004
Description This Test computes an energy vs. lattice constant curve for bcc W. 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_bcc_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 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 bcc W v004 [Internet]. OpenKIM; 2022. Available from: https://openkim.org/cite/TE_726637192481_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_726637192481_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_bcc_W__TE_726637192481_004
Citable Link https://openkim.org/cite/TE_726637192481_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_bcc_W__TE_726637192481_003


Models

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_2003_W__MO_141627196590_005 view 7788
EAM_Dynamo_BonnyBakaevTerentyev_2017_WRe__MO_234187151804_000 view 7469
EAM_Dynamo_BonnyCastinBullens_2013_FeW__MO_737567242631_000 view 7121
EAM_Dynamo_BonnyGrigorevTerentyev_2014EAM1_WHHe__MO_292520929154_000 view 8544
EAM_Dynamo_BonnyGrigorevTerentyev_2014EAM2_WHHe__MO_626183701337_000 view 9111
EAM_Dynamo_ChenFangLiu_2019_WTa__MO_645806019892_000 view 15098
EAM_Dynamo_HanZepedaAckland_2003_W__MO_286137913440_000 view 7937
EAM_Dynamo_MarinicaVentelonGilbert_2013EAM2_W__MO_204305659515_000 view 53748
EAM_Dynamo_MarinicaVentelonGilbert_2013EAM3_W__MO_706622909913_000 view 54385
EAM_Dynamo_MarinicaVentelonGilbert_2013EAM4__MO_046576227003_000 view 53430
EAM_Dynamo_MasonNguyenManhBecquart_2017_W__MO_268730733493_000 view 7927
EAM_Dynamo_Olsson_2009_W__MO_670013535154_000 view 8633
EAM_Dynamo_SetyawanGaoKurtz_2018_ReW__MO_680820064987_000 view 13397
EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 view 60590
EAM_Dynamo_ZhouJohnsonWadley_2004_W__MO_524392058194_005 view 3034
EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_W__MO_914556822329_000 view 3292
EAM_Dynamo_ZhouWadleyJohnson_2001_W__MO_621445647666_000 view 8564
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_DerletNguyenDudarev_2007_W__MO_195478838873_002 view 2029
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 3700
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_HiremathMelinBitzek_2022_W__MO_943864507178_001 view 4712
MEAM_LAMMPS_LeeBaskesKim_2001_W__MO_227263111062_001 view 4605
MEAM_LAMMPS_Lenosky_2017_W__MO_999198119251_002 view 2984
MEAM_LAMMPS_ParkFellingerLenosky_2012_W__MO_560940542741_002 view 3232
MEAM_LAMMPS_ShimParkCho_2003_NiW__MO_500937681860_002 view 10160
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_W__MO_646516726498_004 view 2288
Morse_Shifted_GirifalcoWeizer_1959LowCutoff_W__MO_489351836217_004 view 2128
Morse_Shifted_GirifalcoWeizer_1959MedCutoff_W__MO_390128289865_004 view 2168
SNAP__MD_536750310735_000
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)
SNAP_LiChenZheng_2019_NbTaWMo__MO_560387080449_000 view 3004
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_EAM_BonnyCastinBullens_2013_FeCrW__SM_699257350704_001 view 60223
Sim_LAMMPS_MEAM_Lenosky_2017_W__SM_631352869360_000 view 1741
Sim_LAMMPS_MEAM_ParkFellingerLenosky_2012_W__SM_163270462402_000 view 1890


Errors

  • No Errors associated with this Test


Files

LICENSE
Makefile
README.txt
dependencies.edn
kimprovenance.edn
kimspec.edn
pipeline.stdin.tpl
runner

Download

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This Test requires a Test Driver. Archives for the Test Driver CohesiveEnergyVsLatticeConstant__TD_554653289799_003 appear below.


CohesiveEnergyVsLatticeConstant__TD_554653289799_003.txz Tar+XZ Linux and OS X archive
CohesiveEnergyVsLatticeConstant__TD_554653289799_003.zip Zip Windows archive

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