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CohesiveEnergyVsLatticeConstant_fcc_Ca__TE_482937725655_001

Title
A single sentence description.
Cohesive energy versus lattice constant curve for fcc Calcium
Description This Test computes an energy vs. lattice constant curve for fcc Calcium. 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_Ca when paired
against the Model being used.
Species
The supported atomic species.
Ca
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 2014
How to Cite Click here to download this citation in BibTeX format.
Funding Not available
Short KIM ID
The unique KIM identifier code.
TE_482937725655_001
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_Ca__TE_482937725655_001
Citable Link https://openkim.org/cite/TE_482937725655_001
KIM Item TypeTest
DriverCohesiveEnergyVsLatticeConstant__TD_554653289799_001
Properties
Properties as defined in kimspec.edn. These properties are inhereted from the Test Driver.
KIM API Version1.9.0
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_Ca__TE_482937725655_000


IMD_EAM__MD_113599595631_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)
IMD_EAM_Schopf_CaCd__MO_145183423516_002 view 11098
LennardJones612__MD_414112407348_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)
LennardJones612_UniversalShifted__MO_959249795837_002 view 790
Pair_Morse_Shifted__MD_552566534109_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)
Pair_Morse_Shifted_GirifalcoWeizer_HighCutoff_Ca__MO_159753408472_001 view 23223
Pair_Morse_Shifted_GirifalcoWeizer_LowCutoff_Ca__MO_887105884651_001 view 22875
Pair_Morse_Shifted_GirifalcoWeizer_MedCutoff_Ca__MO_562200212426_001 view 4766


  • No Errors associated with this Test




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CohesiveEnergyVsLatticeConstant__TD_554653289799_001.zip Zip Windows archive
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