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CohesiveEnergyVsLatticeConstant_fcc_Ta__TE_445765513766_002

Title
A single sentence description.
Cohesive energy versus lattice constant curve for fcc Tantalum
Description This Test computes an energy vs. lattice constant curve for fcc Tantalum. 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_fcc_Ta when paired against the Model being used.
Species
The supported atomic species.
Ta
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 2018
How to Cite Click here to download this citation in BibTeX format.
Funding Not available
Short KIM ID
The unique KIM identifier code.
TE_445765513766_002
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_fcc_Ta__TE_445765513766_002
Citable Link https://openkim.org/cite/TE_445765513766_002
KIM Item TypeTest
DriverCohesiveEnergyVsLatticeConstant__TD_554653289799_002
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_fcc_Ta__TE_445765513766_001


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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_LiSiegelAdams_2003_Ta__MO_103054252769_005 view 1476
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EAM_Dynamo_RaveloGermannGuerrero_2013Ta2_Ta__MO_330376344314_000 view 2278
EAM_Dynamo_ZhouJohnsonWadley_2004_Ta__MO_130046220009_005 view 2086
EAM_Dynamo_ZhouWadleyJohnson_2001_CuTa__MO_547744193826_000 view 2021
EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_CuTa__MO_950828638160_000 view 2182
EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Ta__MO_568033730744_000 view 2086
EAM_MagneticCubic__MD_620624592962_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)
EAM_MagneticCubic_DerletNguyenDudarev_2007_Ta__MO_261274272789_002 view 1636
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 2278
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_PunDarlingKecskes_2015_CuTa__SM_399364650444_000 view 6128
Sim_LAMMPS_MEAM_GaoOterodelaRozaAouadi_2013_AgTaO__SM_485325656366_000 view 4716


No Driver
Model Error Categories Link to Error page
Sim_LAMMPS_Polymorphic_Zhou_2004_CuTa__SM_453737875254_000 other view




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CohesiveEnergyVsLatticeConstant__TD_554653289799_002.zip Zip Windows archive
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