Jump to: Models | Files | Wiki

LatticeConstantHexagonalEnergy_hcp_Zr__TE_888140777754_005

Title
A single sentence description.
Equilibrium lattice constants for hcp Zr v005
Description Computes the equilibrium lattice constants for hcp Zr at zero temperature and pressure using simplex minimization.
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 Junhao Li
Maintainer Junhao Li
Published on KIM 2019
How to Cite

This Test is archived in OpenKIM [1-4].

[1] Equilibrium lattice constants for hcp Zr v005. OpenKIM; 2019.

[2] Equilibrium lattice constants for hexagonal bulk structures at zero temperature and pressure v005. OpenKIM; 2019. doi:10.25950/c339ca32

[3] 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

[4] 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_888140777754_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.
LatticeConstantHexagonalEnergy_hcp_Zr__TE_888140777754_005
Citable Link https://openkim.org/cite/TE_888140777754_005
KIM Item TypeTest
DriverLatticeConstantHexagonalEnergy__TD_942334626465_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 LatticeConstantHexagonalEnergy_hcp_Zr__TE_888140777754_004


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 15409
EAM_Dynamo_BorovikovMendelevKing_2016_CuZr__MO_097471813275_000 view 26710
EAM_Dynamo_Mendelev_2007_Zr__MO_848899341753_000 view 33109
EAM_Dynamo_MendelevKramerHao_2012_NiZr__MO_149104665840_005 view 30817
EAM_Dynamo_MendelevKramerOtt_2009_CuZr__MO_600021860456_005 view 24227
EAM_Dynamo_MendelevSordeletKramer_2007_CuZr__MO_120596890176_005 view 23177
EAM_Dynamo_MendelevSunZhang_2019_CuZr__MO_609260676108_000 view 44167
EAM_Dynamo_WilsonMendelev_2015_NiZr__MO_306032198193_000 view 30594
EAM_Dynamo_ZhouJohnsonWadley_2004_Zr__MO_103270551167_005 view 25341
EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Zr__MO_380166217430_000 view 21617
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 245647
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_HuangLiuDuan_2021_HfNbTaTiZr__MO_893505888031_000 view 31340
MEAM_LAMMPS_KangSaLee_2009_ZrAgCu__MO_813575892799_000 view 26408
MEAM_LAMMPS_LeeLee_2014_ZrH__MO_946208788356_000 view 30768
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_Dynamo_MendelevAckland_2007_Zr__MO_537826574817_000 view 30881
EAM_Dynamo_MendelevAckland_2007v3_Zr__MO_004835508849_000 view 27665
EAM_Mendelev_2019_CuZr__MO_945018740343_000 view 58933
Sim_LAMMPS_ADP_SmirnovaStarikov_2017_ZrNb__SM_937902197407_000 view 38522


EMT_Asap__MD_128315414717_004

MEAM_2NN__MD_111291751625_001
Model Error Categories Link to Error page
MEAM_2NN_Fe_to_Ga__MO_145522277939_001 mismatch view

No Driver
Model Error Categories Link to Error page
Dipole_Umeno_YSZ__MO_394669891912_001 mismatch view




This Test requires a Test Driver. Archives for the Test Driver LatticeConstantHexagonalEnergy__TD_942334626465_005 appear below.


LatticeConstantHexagonalEnergy__TD_942334626465_005.txz Tar+XZ Linux and OS X archive
LatticeConstantHexagonalEnergy__TD_942334626465_005.zip Zip Windows archive
Wiki is ready to accept new content.

Login to edit Wiki content