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ElasticConstantsCubic_sc_Mg__TE_777461579632_006

Title
A single sentence description.
Elastic constants for sc Mg at zero temperature v006
Description Given the zero-pressure, zero-temperature lattice constant of sc Mg, 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.
Mg
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 sc Mg 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_777461579632_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_sc_Mg__TE_777461579632_006
Citable Link https://openkim.org/cite/TE_777461579632_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_sc_Mg__TE_777461579632_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_LiuAdams_1998_AlMg__MO_019873715786_000 view 1791
EAM_Dynamo_LiuOhotnickyAdams_1997_AlMg__MO_559870613549_000 view 1344
EAM_Dynamo_MendelevAstaRahman_2009_AlMg__MO_658278549784_005 view 2207
EAM_Dynamo_SunMendelevBecker_2006_Mg__MO_848345414202_005 view 2143
EAM_Dynamo_WilsonMendelev_2016_Mg__MO_574574915905_000 view 4542
EAM_Dynamo_ZhouJohnsonWadley_2004_Mg__MO_137404467969_005 view 5726
EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Mg__MO_894868634445_000 view 1823
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_BrommerBoissieuEuchner_2009_MgZn__MO_710767216198_003 view 2047
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_MetalGlass_BaileySchiotzJacobsen_2004_CuMg__MO_228059236215_001 view 3871
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 6334
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_AhmadGrohGhazisaeidi_2018_MgY__MO_135739722270_000 view 3506
MEAM_LAMMPS_DickelBaskesAslam_2018_MgAlZn__MO_093637366498_000 view 3164
MEAM_LAMMPS_JangKimLee_2018_ZnMg__MO_474962707676_000 view 16268
MEAM_LAMMPS_JangSeolLee_2019_CaZnMg__MO_708495328010_000 view 14942
MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_000 view 3696
MEAM_LAMMPS_KimJeonLee_2015_MgCa__MO_611309973581_000 view 3380
MEAM_LAMMPS_KimJeonLee_2015_MgSn__MO_935641703527_000 view 19269
MEAM_LAMMPS_KimJeonLee_2015_MgY__MO_018428823000_000 view 20343
MEAM_LAMMPS_KimJungLee_2012_LiMg__MO_427397414195_000 view 3159
MEAM_LAMMPS_KimKimLee_2009_AlMg__MO_058537087384_000 view 3506
MEAM_LAMMPS_KimLee_2017_MgNd__MO_059320827436_000 view 11498
MEAM_LAMMPS_KimLee_2017_MgPb__MO_325675357262_000 view 15289
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_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 view 3167


Errors

MEAM_2NN__MD_111291751625_001
Model Error Categories Link to Error page
MEAM_2NN_Fe_to_Ga__MO_145522277939_001 mismatch view




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ElasticConstantsCubic__TD_011862047401_006.zip Zip Windows archive

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