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SurfaceEnergyCubicCrystalBrokenBondFit_bcc_W__TE_378149060769_004

Title
A single sentence description.
 Broken-bond fit of high-symmetry surface energies in bcc W v004
Description Computes the formation energy of several high-symmetry surfaces in bcc W and uses them to fit a broken-bond model
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.
Computer-generated
Contributor Matt Bierbaum
Maintainer Matt Bierbaum
Published on KIM 2019
How to Cite

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

[1] Bierbaum M. Broken-bond fit of high-symmetry surface energies in bcc W v004 [Internet]. OpenKIM; 2019. Available from: https://openkim.org/cite/TE_378149060769_004

[2] Bierbaum M. High-symmetry surface energies in cubic lattices and broken bond model v004. OpenKIM; 2019. doi:10.25950/6c43a4e6

[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

Funding Not available
Short KIM ID
The unique KIM identifier code.
TE_378149060769_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.
SurfaceEnergyCubicCrystalBrokenBondFit_bcc_W__TE_378149060769_004
Citable Link https://openkim.org/cite/TE_378149060769_004
KIM Item TypeTest
DriverSurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004
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.
ase
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 SurfaceEnergyCubicCrystalBrokenBondFit_bcc_W__TE_378149060769_003


Models

EAM_Dynamo__MD_120291908751_006
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_006 view 29104
EAM_Dynamo_BonnyBakaevTerentyev_2017_WRe__MO_234187151804_001 view 36395
EAM_Dynamo_BonnyCastinBullens_2013_FeW__MO_737567242631_001 view 57170
EAM_Dynamo_BonnyGrigorevTerentyev_2014EAM1_WHHe__MO_292520929154_001 view 85835
EAM_Dynamo_BonnyGrigorevTerentyev_2014EAM2_WHHe__MO_626183701337_001 view 41681
EAM_Dynamo_ChenFangLiu_2019_WRe__MO_473237400492_000 view 44780
EAM_Dynamo_ChenFangLiu_2019_WTa__MO_645806019892_001 view 45509
EAM_Dynamo_ChenLiaoGao_2020_WMo__MO_455557982718_000 view 57960
EAM_Dynamo_ChenLiaoGao_2020_WV__MO_944355520926_000 view 56340
EAM_Dynamo_ChenLiGao_2018_WRe__MO_138684956898_000 view 71820
EAM_Dynamo_HanZepedaAckland_2003_W__MO_286137913440_001 view 44962
EAM_Dynamo_MarinicaVentelonGilbert_2013EAM2_W__MO_204305659515_001 view 71879
EAM_Dynamo_MarinicaVentelonGilbert_2013EAM3_W__MO_706622909913_001 view 89999
EAM_Dynamo_MarinicaVentelonGilbert_2013EAM4__MO_046576227003_001 view 109260
EAM_Dynamo_MasonNguyenManhBecquart_2017_W__MO_268730733493_001 view 35231
EAM_Dynamo_Olsson_2009_W__MO_670013535154_001 view 39433
EAM_Dynamo_SetyawanGaoKurtz_2018_ReW__MO_680820064987_001 view 56129
EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_001 view 160953
EAM_Dynamo_ZhouJohnsonWadley_2004_W__MO_524392058194_006 view 37975
EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_W__MO_914556822329_001 view 54208
EAM_Dynamo_ZhouWadleyJohnson_2001_W__MO_621445647666_001 view 67687
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 18042
GEAM_LAMMPS__MD_810175167647_001
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)
GEAM_LAMMPS_ShiIyerSharma_2023_MoTaW__MO_785657481359_000 view 590340
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 141455
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 81428
MEAM_LAMMPS_LeeBaskesKim_2001_W__MO_227263111062_001 view 64291
MEAM_LAMMPS_Lenosky_2017_W__MO_999198119251_002 view 138299
MEAM_LAMMPS_ParkFellingerLenosky_2012_W__MO_560940542741_002 view 126215
MEAM_LAMMPS_ShimParkCho_2003_NiW__MO_500937681860_002 view 87326
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 169841
Morse_Shifted_GirifalcoWeizer_1959LowCutoff_W__MO_489351836217_004 view 99130
Morse_Shifted_GirifalcoWeizer_1959MedCutoff_W__MO_390128289865_004 view 129243
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 129174
SNAP_WoodCusentinoWirth_2019_WBe__MO_939388497041_000 view 899989
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_PetismeGrenWahnstrom_2015_WCCo__MO_454528624659_000 view 79500
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 4441327
Sim_LAMMPS_MEAM_Lenosky_2017_W__SM_631352869360_000 view 216981
Sim_LAMMPS_MEAM_ParkFellingerLenosky_2012_W__SM_163270462402_000 view 188095


Errors

  • No Errors associated with this Test


Files


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