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CohesiveEnergyVsLatticeConstant_fcc_O__TE_170301474287_003

Title
A single sentence description.
Cohesive energy versus lattice constant curve for fcc O v003
Description This Test computes an energy vs. lattice constant curve for fcc O. 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_O when paired against the Model being used.
Species
The supported atomic species.
O
Contributor karls
Maintainer karls
Author Daniel S. Karls
Publication Year 2019
Item Citation

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

[1] Karls DS. Cohesive energy versus lattice constant curve for fcc O v003. OpenKIM; 2019.

[2] Karls DS. Cohesive energy versus lattice constant curve for monoatomic cubic lattices v003. OpenKIM; 2019. doi:10.25950/64cb38c5

[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.
Short KIM ID
The unique KIM identifier code.
TE_170301474287_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_fcc_O__TE_170301474287_003
Citable Link https://openkim.org/cite/TE_170301474287_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_fcc_O__TE_170301474287_002


Models

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_MEAM_GaoOterodelaRozaAouadi_2013_AgTaO__SM_485325656366_000 view 2239
Sim_LAMMPS_MEAM_ZhangTrinkle_2016_TiO__SM_513612626462_000 view 1919
Tersoff_LAMMPS__MD_077075034781_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)
Tersoff_LAMMPS_ErhartJuslinGoy_2006_ZnO__MO_616776018688_002 view 2303





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