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CohesiveEnergyVsLatticeConstant_sc_Zr__TE_943773936272_003

Title
A single sentence description.
Cohesive energy versus lattice constant curve for sc Zr v003
Description This Test computes an energy vs. lattice constant curve for sc Zr. The curve is computed for lattice constants ranging from 0.8*a_0 to 1.5*a_0, where a_0 represents the equilibrium lattice constant. The value for a_0 is obtained by querying the KIM database for the results of LatticeConstantCubicEnergy_sc_Zr when paired against the Model being used.
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.
None
Contributor Daniel S. Karls
Maintainer Daniel S. Karls
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_943773936272_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.
CohesiveEnergyVsLatticeConstant_sc_Zr__TE_943773936272_003
Citable Link https://openkim.org/cite/TE_943773936272_003
KIM Item TypeTest
DriverCohesiveEnergyVsLatticeConstant__TD_554653289799_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.
LAMMPS
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 CohesiveEnergyVsLatticeConstant_sc_Zr__TE_943773936272_002


EAM_Dynamo__MD_120291908751_005
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_AcklandWoodingBacon_1995v2_Zr__MO_398441626455_000 view 3295
EAM_Dynamo_BorovikovMendelevKing_2016_CuZr__MO_097471813275_000 view 4223
EAM_Dynamo_Mendelev_2007_Zr__MO_848899341753_000 view 2783
EAM_Dynamo_MendelevKramerHao_2012_NiZr__MO_149104665840_005 view 4287
EAM_Dynamo_MendelevKramerOtt_2009_CuZr__MO_600021860456_005 view 4223
EAM_Dynamo_MendelevSordeletKramer_2007_CuZr__MO_120596890176_005 view 4382
EAM_Dynamo_MendelevSunZhang_2019_CuZr__MO_609260676108_000 view 7834
EAM_Dynamo_WilsonMendelev_2015_NiZr__MO_306032198193_000 view 4382
EAM_Dynamo_ZhouJohnsonWadley_2004_Zr__MO_103270551167_005 view 2623
EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Zr__MO_380166217430_000 view 2207
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)
EMT_Asap_MetalGlass_PaduraruKenoufiBailey_2007_CuZr__MO_987541074959_001 view 2175
LJ__MD_414112407348_003
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 2559
MEAM_LAMMPS__MD_249792265679_000
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)
MEAM_LAMMPS_LeeLee_2014_ZrH__MO_946208788356_000 view 1611
MEAM_LAMMPS__MD_249792265679_001
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)
MEAM_LAMMPS_HuangLiuDuan_2021_HfNbTaTiZr__MO_893505888031_001 view 21702
MEAM_LAMMPS_KangSaLee_2009_ZrAgCu__MO_813575892799_001 view 3650
MEAM_LAMMPS_KimLee_2008_CuZr__MO_407917731909_000 view 2685
MEAM_LAMMPS_KimLeeBaskes_2006_Zr__MO_392493010449_000 view 2417
MEAM_LAMMPS_MooreBeelerDeo_2015_UZr__MO_453094726678_000 view 5281
Tersoff_LAMMPS__MD_077075034781_005
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)
Tersoff_LAMMPS_DawLawsonBauschlicher_2011pot2_ZrB__MO_728716510644_000 view 2228
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)
EAM_Dynamo_MendelevAckland_2007_Zr__MO_537826574817_000 view 3007
EAM_Dynamo_MendelevAckland_2007v3_Zr__MO_004835508849_000 view 3167
EAM_Mendelev_2019_CuZr__MO_945018740343_000 view 870
Sim_LAMMPS_ADP_SmirnovaStarikov_2017_ZrNb__SM_937902197407_000 view 2335
Sim_LAMMPS_ADP_StarikovSmirnova_2021_ZrNb__SM_993852507257_000 view 3909


  • No Errors associated with this Test




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