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ElasticConstantsCubic_diamond_Al__TE_677832100573_001

Title
A single sentence description.
 Elastic constants for diamond Al at zero temperature v001
Description Given the zero-pressure, zero-temperature lattice constant of diamond Al, 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.
Al
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
Published on KIM 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] Li J, Tadmor E. Elastic constants for diamond Al at zero temperature v001 [Internet]. OpenKIM; 2019. Available from: https://openkim.org/cite/TE_677832100573_001

[3] Tadmor EB, Li J. 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_677832100573_001
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_diamond_Al__TE_677832100573_001
Citable Link https://openkim.org/cite/TE_677832100573_001
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_diamond_Al__TE_677832100573_000


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_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_005 view 5534
EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_005 view 9213
EAM_Dynamo_MendelevAstaRahman_2009_AlMg__MO_658278549784_005 view 2975
EAM_Dynamo_SturgeonLaird_2000_Al__MO_120808805541_005 view 3903
EAM_Dynamo_Zhakhovsky_2009_Al__MO_519613893196_000 view 7933
EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 view 100198
EAM_IMD__MD_113599595631_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)
EAM_IMD_BrommerGaehler_2006A_AlNiCo__MO_122703700223_003 view 4894
EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003 view 3807
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 58188
MEAM_LAMMPS__MD_249792265679_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)
MEAM_LAMMPS_PascuetFernandez_2015_Al__MO_315820974149_001 view 47512
MEAM_LAMMPS_PascuetFernandez_2015_AlU__MO_596300673917_001 view 83298
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_AlmyrasSangiovanniSarakinos_2019_NAlTi__MO_958395190627_002 view 76197
MEAM_LAMMPS_CostaAgrenClavaguera_2007_AlNi__MO_131642768288_002 view 43289
MEAM_LAMMPS_DickelBaskesAslam_2018_MgAlZn__MO_093637366498_002 view 88639
MEAM_LAMMPS_DongKimKo_2012_CoAl__MO_099716416216_002 view 45497
MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002 view 330924
MEAM_LAMMPS_JeongParkDo_2018_PdAl__MO_616482358807_002 view 49767
MEAM_LAMMPS_KimJungLee_2015_NiAlCo__MO_876687166519_002 view 82087
MEAM_LAMMPS_KimKimJung_2016_AlTi__MO_618133763375_002 view 48516
MEAM_LAMMPS_KimKimJung_2017_NiAlTi__MO_478967255435_002 view 65596
MEAM_LAMMPS_KimKimLee_2009_AlMg__MO_058537087384_002 view 48516
MEAM_LAMMPS_KimSeolJi_2017_PtAl__MO_793141037706_002 view 30664
MEAM_LAMMPS_KoShimLee_2011_AlH__MO_127847080751_002 view 28485
MEAM_LAMMPS_LeeLee_2010_FeAl__MO_332211522050_002 view 40898
MEAM_LAMMPS_LeeShimBaskes_2003_Al__MO_353977746962_001 view 21294
MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlNi__MO_461927113651_001 view 26864
MEAM_LAMMPS_RoyDuttaChakraborti_2021_AlLi__MO_971738391444_001 view 70897
MEAM_LAMMPS_ShimKoKim_2013_AlVH__MO_344724145339_002 view 66995
MEAM_LAMMPS_SunRamachandranWick_2018_TiAl__MO_022920256108_002 view 36000
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_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_000 view 16142
Tersoff_LAMMPS_PlummerTucker_2019_TiAlC__MO_736419017411_000 view 8945
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_ADP_ApostolMishin_2011_AlCu__SM_667696763561_000 view 30102
Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000 view 13552
Sim_LAMMPS_BOP_ZhouWardFoster_2016_AlCu__SM_566399258279_000 view 41426
Sim_LAMMPS_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 view 14363
Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 view 19993
Sim_LAMMPS_MEAM_PascuetFernandez_2015_Al__SM_811588957187_000 view 10940
Sim_LAMMPS_MEAM_PascuetFernandez_2015_AlU__SM_721930391003_000 view 11612
Sim_LAMMPS_SMTBQ_SallesPolitanoAmzallag_2016_Al__SM_404097633924_000 view 9501


Errors

EAM_CubicNaturalSpline__MD_853402641673_002
Model Error Categories Link to Error page
EAM_CubicNaturalSpline_ErcolessiAdams_1994_Al__MO_800509458712_002 other view

EAM_Dynamo__MD_120291908751_005
Model Error Categories Link to Error page
EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 other view
EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_000 other view
EAM_Dynamo_FarkasJones_1996_NbTiAl__MO_042691367780_000 other view
EAM_Dynamo_JacobsenNorskovPuska_1987_Al__MO_411692133366_000 other view
EAM_Dynamo_LandaWynblattSiegel_2000_AlPb__MO_699137396381_005 other view
EAM_Dynamo_LiuAdams_1998_AlMg__MO_019873715786_000 other view
EAM_Dynamo_LiuErcolessiAdams_2004_Al__MO_051157671505_000 other view
EAM_Dynamo_LiuLiuBorucki_1999_AlCu__MO_020851069572_000 other view
EAM_Dynamo_LiuOhotnickyAdams_1997_AlMg__MO_559870613549_000 other view
EAM_Dynamo_MendelevFangYe_2015_AlSm__MO_338600200739_000 other view
EAM_Dynamo_MendelevKramerBecker_2008_Al__MO_106969701023_005 other view
EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_005 other view
EAM_Dynamo_Mishin_2004_NiAl__MO_101214310689_005 other view
EAM_Dynamo_MishinFarkasMehl_1999_Al__MO_651801486679_005 other view
EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_005 other view
EAM_Dynamo_PunMishin_2009_NiAl__MO_751354403791_005 other view
EAM_Dynamo_PunYamakovMishin_2013_AlCo__MO_678952612413_000 other view
EAM_Dynamo_PunYamakovMishin_2013_NiAlCo__MO_826591359508_000 other view
EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000 other view
EAM_Dynamo_SongMendelev_2021_AlSm__MO_722733117926_000 other view
EAM_Dynamo_VailheFarkas_1997_CoAl__MO_284963179498_005 other view
EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005 other view
EAM_Dynamo_ZhouJohnsonWadley_2004_Al__MO_131650261510_005 other view
EAM_Dynamo_ZhouWadleyJohnson_2001_Al__MO_049243498555_000 other view
EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Al__MO_060567868558_000 other view
EAM_Dynamo_ZopeMishin_2003_Al__MO_664470114311_005 other view
EAM_Dynamo_ZopeMishin_2003_TiAl__MO_117656786760_005 other view

EAM_IMD__MD_113599595631_003
Model Error Categories Link to Error page
EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003 other view

EAM_QuinticClampedSpline__MD_532469991695_003
Model Error Categories Link to Error page
EAM_QuinticClampedSpline_ErcolessiAdams_1994_Al__MO_450093727396_002 other view

EAM_QuinticHermiteSpline__MD_029719603993_003
Model Error Categories Link to Error page
EAM_QuinticHermiteSpline_ErcolessiAdams_1994_Al__MO_781138671863_002 other view

EMT_Asap__MD_128315414717_004

MEAM_LAMMPS__MD_249792265679_000
Model Error Categories Link to Error page
MEAM_LAMMPS_LeeLee_2010_FeAl__MO_332211522050_000 other view

MEAM_LAMMPS__MD_249792265679_001

MEAM_LAMMPS__MD_249792265679_002

Morse_Shifted__MD_552566534109_004

No Driver
Model Error Categories Link to Error page
EAM_ErcolessiAdams_1994_Al__MO_324507536345_003 other view


Files

LICENSE.CDDL
Makefile
dependencies.edn
kimprovenance.edn
kimspec.edn
pipeline.stdin.tpl
requirements.txt
results.edn.tpl
runner

Download

ElasticConstantsCubic_diamond_Al__TE_677832100573_001.txz Tar+XZ Linux and OS X archive
ElasticConstantsCubic_diamond_Al__TE_677832100573_001.zip Zip Windows archive

Download Dependency

This Test requires a Test Driver. Archives for the Test Driver ElasticConstantsCubic__TD_011862047401_006 appear below.


ElasticConstantsCubic__TD_011862047401_006.txz Tar+XZ Linux and OS X archive
ElasticConstantsCubic__TD_011862047401_006.zip Zip Windows archive

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