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ElasticConstantsHexagonal_hcp_Al__TE_064090254718_003

Title
A single sentence description.
Elastic constants for hcp Al at zero temperature
Description Given the zero-pressure, zero-temperature lattice constants of hcp 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 short statement of applicability which will accompany any results computed using it. A developer can use the disclaimer to inform users of the intended use of this KIM Item.
Computer generated
Contributor jl2922
Maintainer jl2922
Author Junhao Li
Publication Year 2018
Source Citations
A citation to primary published work(s) that describe this KIM Item.

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

Item Citation Click here to download a citation in BibTeX format.
Short KIM ID
The unique KIM identifier code.
TE_064090254718_003
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.
ElasticConstantsHexagonal_hcp_Al__TE_064090254718_003
Citable Link https://openkim.org/cite/TE_064090254718_003
KIM Item TypeTest
DriverElasticConstantsHexagonal__TD_612503193866_003
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 ElasticConstantsHexagonal_hcp_Al__TE_064090254718_002


Models

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_ADP_ApostolMishin_2011_AlCu__SM_667696763561_000 view 7476
Sim_LAMMPS_BOP_ZhouWardFoster_2016_AlCu__SM_566399258279_000 view 6642
Sim_LAMMPS_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 view 2837
Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 view 5615
Sim_LAMMPS_MEAM_PascuetFernandez_2015_Al__SM_811588957187_000 view 6642
Sim_LAMMPS_MEAM_PascuetFernandez_2015_AlU__SM_721930391003_000 view 5198
Sim_LAMMPS_SMTBQ_SallesPolitanoAmzallag_2016_Al__SM_404097633924_000 view 3946
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_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_005 view 3299
EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_005 view 3922
EAM_Dynamo_FarkasJones_1996_NbTiAl__MO_042691367780_000 view 3775
EAM_Dynamo_LandaWynblattSiegel_2000_AlPb__MO_699137396381_005 view 3445
EAM_Dynamo_LiuLiuBorucki_1999_AlCu__MO_020851069572_000 view 3042
EAM_Dynamo_MendelevAstaRahman_2009_AlMg__MO_658278549784_005 view 3995
EAM_Dynamo_MendelevFangYe_2015_AlSm__MO_338600200739_000 view 4618
EAM_Dynamo_MendelevKramerBecker_2008_Al__MO_106969701023_005 view 3812
EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_005 view 4215
EAM_Dynamo_Mishin_2004_NiAl__MO_101214310689_005 view 3739
EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_005 view 3629
EAM_Dynamo_PunMishin_2009_NiAl__MO_751354403791_005 view 3519
EAM_Dynamo_PunYamakovMishin_2013_AlCo__MO_678952612413_000 view 3702
EAM_Dynamo_PunYamakovMishin_2013_NiAlCo__MO_826591359508_000 view 3812
EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000 view 4325
EAM_Dynamo_SturgeonLaird_2000_Al__MO_120808805541_005 view 3445
EAM_Dynamo_VailheFarkas_1997_CoAl__MO_284963179498_005 view 3409
EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005 view 3995
EAM_Dynamo_Zhakhovsky_2009_Al__MO_519613893196_000 view 4178
EAM_Dynamo_ZhouJohnsonWadley_2004_Al__MO_131650261510_005 view 3885
EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Al__MO_060567868558_000 view 3885
EAM_Dynamo_ZopeMishin_2003_Al__MO_664470114311_005 view 3849
EAM_Dynamo_ZopeMishin_2003_TiAl__MO_117656786760_005 view 3335
EAM_IMD__MD_113599595631_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)
EAM_IMD_BrommerGaehler_2006A_AlNiCo__MO_122703700223_003 view 4288
EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003 view 4288
EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003 view 4288
EMT_Asap__MD_128315414717_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)
EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Al__MO_623376124862_001 view 1515
EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001 view 1806
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 62787
Morse_Shifted__MD_552566534109_002
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)
Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Al__MO_140175748626_002 view 7074
Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Al__MO_411898953661_002 view 3995
Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Al__MO_279544746097_002 view 5425
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)
EAM_ErcolessiAdams_1994_Al__MO_324507536345_002 view 3519


Errors

  • No Errors associated with this Test




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ElasticConstantsHexagonal__TD_612503193866_003.zip Zip Windows archive

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