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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
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_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


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_GaoOteroAouadi_2013_AgTaO__MO_112077942578_001 view 2884
MEAM_LAMMPS_ZhangTrinkle_2016_TiO__MO_612732924171_001 view 2835
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_ByggmastarNagelAlbe_2019_FeO__MO_608695023236_000 view 2079
Tersoff_LAMMPS_ErhartJuslinGoy_2006_ZnO__MO_616776018688_004 view 2050
Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 view 2327
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_MEAM_GaoOterodelaRozaAouadi_2013_AgTaO__SM_485325656366_000 view 2239
Sim_LAMMPS_MEAM_ZhangTrinkle_2016_TiO__SM_513612626462_000 view 1919
Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001 view 18956
Sim_LAMMPS_ReaxFF_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_001 view 26277
Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 view 26181
Sim_LAMMPS_ReaxFF_KeithFantauzziJacob_2010_AuO__SM_974345878378_001 view 1982
Sim_LAMMPS_ReaxFF_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_001 view 18924
Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 view 16335
Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 view 6617





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