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ElasticConstantsCubic_fcc_C__TE_000146156270_006

Title
A single sentence description.
Elastic constants for fcc C at zero temperature v006
Description Given the zero-pressure, zero-temperature lattice constant of fcc C, this Test computes the corresponding elastic constants using numerical differentiation of the potential energy w.r.t. strain of the unit cell.
Species
The supported atomic species.
C
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
Computer-generated
Contributor Ellad B. Tadmor
Maintainer Ellad B. Tadmor
Publication Year 2019
How to Cite

This Test originally published in [1] is archived in OpenKIM [2-5].

[1] Huntington HB. The Elastic Constants of Crystals. Solid State Physics. 1958;7:213–351. doi:10.1016/S0081-1947(08)60553-6

[2] Elastic constants for fcc C at zero temperature v006. OpenKIM; 2019.

[3] Elastic constants for cubic crystals at zero temperature and pressure v006. OpenKIM; 2019. doi:10.25950/5853fb8f

[4] 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

[5] 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_000146156270_006
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.
ElasticConstantsCubic_fcc_C__TE_000146156270_006
Citable Link https://openkim.org/cite/TE_000146156270_006
KIM Item TypeTest
DriverElasticConstantsCubic__TD_011862047401_006
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 ElasticConstantsCubic_fcc_C__TE_000146156270_005


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_HepburnAckland_2008_FeC__MO_143977152728_005 view 1567
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 93440
MEAM_LAMMPS__MD_249792265679_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)
MEAM_LAMMPS_AgrawalMirzaeifar_2021_CuC__MO_028979335952_000 view 13109
MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_000 view 4549
MEAM_LAMMPS_JeongLee_2020_PdC__MO_068985622065_000 view 10298
MEAM_LAMMPS_JeongLee_2020_PtC__MO_716623333967_000 view 11688
MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_000 view 4265
MEAM_LAMMPS_KimJungLee_2009_FeTiC__MO_110119204723_000 view 3949
MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_000 view 3791
MEAM_LAMMPS_KimLee_2008_TiC__MO_134206624109_000 view 4359
MEAM_LAMMPS_Lee_2006_FeC__MO_856956178669_000 view 3664
MEAM_LAMMPS_LiyanageKimHouze_2014_FeC__MO_075279800195_000 view 3791
MEAM_LAMMPS_NouranianTschoppGwaltney_2014_CH__MO_354152387712_000 view 3791
MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_000 view 3664
Tersoff_LAMMPS__MD_077075034781_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)
Tersoff_LAMMPS_AlbeNordlundAverback_2002_PtC__MO_500121566391_003 view 4359
Tersoff_LAMMPS_ErhartAlbe_2005_SiC__MO_903987585848_004 view 5117
Tersoff_LAMMPS_ErhartAlbe_2005SiII_SiC__MO_408791041969_003 view 3222
Tersoff_LAMMPS_Tersoff_1988_C__MO_579868029681_003 view 11025
Tersoff_LAMMPS_Tersoff_1989_SiC__MO_171585019474_003 view 4296
hNN__MD_435082866799_001
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)
hNN_WenTadmor_2019Grx_C__MO_421038499185_001 view 16614
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_LCBOP_LosFasolino_2003_C__SM_469631949122_000 view 15771
Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000 view 10013
Sim_LAMMPS_MEAM_LiyanageSeongGonHouze_2014_FeC__SM_652425777808_000 view 3455
Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 view 10109
Sim_LAMMPS_ReaxFF_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_001 view 62432
Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 view 63263
Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 view 40918
Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000 view 84108


Errors

MEAM_2NN__MD_111291751625_001
Model Error Categories Link to Error page
MEAM_2NN_Fe_to_Ga__MO_145522277939_001 mismatch view

No Driver
Model Error Categories Link to Error page
model_ArCHHeXe_BOP_AIREBO__MO_154399806462_001 mismatch view




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ElasticConstantsCubic__TD_011862047401_006.zip Zip Windows archive

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