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ElasticConstantsHexagonal_hcp_Zr__TE_924023808720_003

Title
A single sentence description.
Elastic constants for hcp Zr at zero temperature
Description Given the zero-pressure, zero-temperature lattice constants of hcp Zr, 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.
Zr
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
Computer generated
Contributor jl2922
Maintainer jl2922
Author Junhao Li
Publication Year 2018
Item Citation Click here to download this citation in BibTeX format.
Funding Not available
Short KIM ID
The unique KIM identifier code.
TE_924023808720_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_Zr__TE_924023808720_003
Citable Link https://openkim.org/cite/TE_924023808720_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_Zr__TE_924023808720_002


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_AcklandWoodingBacon_1995v2_Zr__MO_398441626455_000 view 3665
EAM_Dynamo_Mendelev_2007_Zr__MO_848899341753_000 view 3775
EAM_Dynamo_MendelevAckland_2007_Zr__MO_537826574817_000 view 3959
EAM_Dynamo_MendelevAckland_2007v3_Zr__MO_004835508849_000 view 3482
EAM_Dynamo_MendelevKramerHao_2012_NiZr__MO_149104665840_005 view 4068
EAM_Dynamo_WilsonMendelev_2015_NiZr__MO_306032198193_000 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_MetalGlass_PaduraruKenoufiBailey_2007_CuZr__MO_987541074959_001 view 1612
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 12535
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_SmirnovaStarikov_2017_ZrNb__SM_937902197407_000 view 1677


Errors

  • No Errors associated with this Test




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ElasticConstantsHexagonal__TD_612503193866_003.zip Zip Windows archive

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