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DislocationCoreEnergyCubic_bcc_W_0p50p50p5_111__TE_484207052653_000

Title
A single sentence description.
Dislocation core energy for bcc W computed at zero temperature for a set of dislocation core cutoff radii with burgers vector [0.5, 0.5, 0.5] along line direction [1, 1, 1] v000
Description This Test computes the dislocation core energy of a bcc W crystal at zero temperature and pressure with burgers vector [0.5, 0.5, 0.5] along line direction [1, 1, 1] for a specific set of dislocation core cutoff radii using the non-singular, isotropic and anisotropic elasticity formulations. See the DislocationCoreEnergyCubic test driver for more details.
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 Yichen Qian
Maintainer Brendon Waters
Developer Yichen Qian
Yaser Afshar
Daniel S. Karls
Nicolas Bertin
Vasily V Bulatov
Ellad B. Tadmor
David Cereceda
Brendon Waters
Published on KIM 2023
How to Cite

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

[1] Qian Y, Afshar Y, Karls DS, Bertin N, Bulatov VV, Tadmor EB, et al. Dislocation core energy for bcc W computed at zero temperature for a set of dislocation core cutoff radii with burgers vector [0.5, 0.5, 0.5] along line direction [1, 1, 1] v000 [Internet]. OpenKIM; 2023. Available from: https://openkim.org/cite/TE_484207052653_000

[2] Qian Y, Afshar Y, Karls DS, Bertin N, Cereceda D, Tadmor EB, et al. Dislocation core energy for cubic crystals at a set of dislocation core cutoff radii v002. OpenKIM; 2023. doi:10.25950/ebecf626

[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_484207052653_000
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.
DislocationCoreEnergyCubic_bcc_W_0p50p50p5_111__TE_484207052653_000
Citable Link https://openkim.org/cite/TE_484207052653_000
KIM Item TypeTest
DriverDislocationCoreEnergyCubic__TD_452950666597_002
Properties
Properties as defined in kimspec.edn.
KIM API Version2.3.0
Simulator Name
The name of the simulator as defined in kimspec.edn.
LAMMPS
Programming Language(s)
The programming languages used in the code and the percentage of the code written in each one.
100.00% Python


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 15176572
EAM_Dynamo_BonnyBakaevTerentyev_2017_WRe__MO_234187151804_000 view 8270232
EAM_Dynamo_BonnyCastinBullens_2013_FeW__MO_737567242631_000 view 16446178
EAM_Dynamo_BonnyGrigorevTerentyev_2014EAM1_WHHe__MO_292520929154_000 view 6034547
EAM_Dynamo_BonnyGrigorevTerentyev_2014EAM2_WHHe__MO_626183701337_000 view 6114791
EAM_Dynamo_ChenFangLiu_2019_WTa__MO_645806019892_000 view 23719053
EAM_Dynamo_HanZepedaAckland_2003_W__MO_286137913440_000 view 11094977
EAM_Dynamo_MarinicaVentelonGilbert_2013EAM2_W__MO_204305659515_000 view 9642151
EAM_Dynamo_MarinicaVentelonGilbert_2013EAM3_W__MO_706622909913_000 view 14684036
EAM_Dynamo_MarinicaVentelonGilbert_2013EAM4__MO_046576227003_000 view 6550356
EAM_Dynamo_MasonNguyenManhBecquart_2017_W__MO_268730733493_000 view 9695311
EAM_Dynamo_Olsson_2009_W__MO_670013535154_000 view 2906905
EAM_Dynamo_SetyawanGaoKurtz_2018_ReW__MO_680820064987_000 view 8209275
EAM_Dynamo_ZhouJohnsonWadley_2004_W__MO_524392058194_005 view 23770661
EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_W__MO_914556822329_000 view 19667956
EAM_Dynamo_ZhouWadleyJohnson_2001_W__MO_621445647666_000 view 48811054
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 3726449
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 210829823
MEAM_LAMMPS_LeeBaskesKim_2001_W__MO_227263111062_001 view 94291233
MEAM_LAMMPS_Lenosky_2017_W__MO_999198119251_002 view 406703937
MEAM_LAMMPS_ParkFellingerLenosky_2012_W__MO_560940542741_002 view 34773663
MEAM_LAMMPS_ShimParkCho_2003_NiW__MO_500937681860_002 view 33402578
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 27797923
Sim_LAMMPS_MEAM_Lenosky_2017_W__SM_631352869360_000 view 525242881
Sim_LAMMPS_MEAM_ParkFellingerLenosky_2012_W__SM_163270462402_000 view 75245525





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