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ElasticConstantsCubic_fcc_Au__TE_955259038482_005

Title
A single sentence description.
Elastic constants for fcc Au at zero temperature v005
Description Given the zero-pressure, zero-temperature lattice constant of fcc Au, 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.
Au
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 Click here to download this citation in BibTeX format.
Funding Not available
Short KIM ID
The unique KIM identifier code.
TE_955259038482_005
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_Au__TE_955259038482_005
Citable Link https://openkim.org/cite/TE_955259038482_005
KIM Item TypeTest
DriverElasticConstantsCubic__TD_011862047401_005
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_Au__TE_955259038482_004


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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_1987_Au__MO_754413982908_000 view 1283
EAM_Dynamo_AcklandTichyVitek_1987_Au__MO_104891429740_005 view 1027
EAM_Dynamo_AdamsFoilesWolfer_1989_Au__MO_087738844640_000 view 1251
EAM_Dynamo_FoilesBaskesDaw_1986Universal3_Au__MO_559016907324_000 view 1540
EAM_Dynamo_GrocholaRusso_2005_Au__MO_557267801129_000 view 1315
EAM_Dynamo_OBrienBarrPrice_2018_PtAu__MO_946831081299_000 view 1219
EAM_Dynamo_Olsson_2010_Au__MO_228280943430_000 view 1348
EAM_Dynamo_Pun_2017_Au__MO_188701096956_000 view 1091
EAM_Dynamo_Zhakhovsky_2009_Au__MO_173248269481_000 view 2086
EAM_Dynamo_ZhouJohnsonWadley_2004_Au__MO_468407568810_005 view 1476
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EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Au__MO_684444719999_000 view 1604
EMT_Asap__MD_128315414717_004
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)
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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 7251
Morse_EIP__MD_429561112321_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)
Morse_EIP_GuthikondaElliott_2011_AuCd__MO_703849496106_002 view 8182
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_StarikovLopanitsynaSmirnova_2018_SiAu__SM_985135773293_000 view 3818


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_005.zip Zip Windows archive
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