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CohesiveEnergyVsLatticeConstant_bcc_Mo__TE_903593174145_003

Title
A single sentence description.
Cohesive energy versus lattice constant curve for bcc Mo v003
Description This Test computes an energy vs. lattice constant curve for bcc Mo. 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_bcc_Mo when paired against the Model being used.
Species
The supported atomic species.
Mo
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 bcc Mo 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_903593174145_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_bcc_Mo__TE_903593174145_003
Citable Link https://openkim.org/cite/TE_903593174145_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_bcc_Mo__TE_903593174145_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_ADP_StarikovKolotovaKuksin_2017_UMo__SM_682749584055_000 view 1983
Sim_LAMMPS_MEAM_ParkFellingerLenosky_2012_Mo__SM_769176993156_000 view 1887
Sim_LAMMPS_SNAP_ChenDengTran_2017_Mo__SM_003882782678_000 view 2047
EAM_Dynamo__MD_120291908751_005
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)
EAM_Dynamo_SmirnovaKuskinStarikov_2013_UMoXe__MO_679329885632_005 view 2591
EAM_Dynamo_ZhouJohnsonWadley_2004_Mo__MO_271256517527_005 view 2303
EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Mo__MO_230319944007_000 view 2431
EAM_MagneticCubic__MD_620624592962_002
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)
EAM_MagneticCubic_DerletNguyenDudarev_2007_Mo__MO_424746498193_002 view 2335
LJ__MD_414112407348_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)
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 view 2655
Morse_Shifted__MD_552566534109_002
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)
Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Mo__MO_666830945336_002 view 2111
Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Mo__MO_228581001644_002 view 2303
Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Mo__MO_534363225491_002 view 2111
SW_MX2__MD_242389978788_001
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)
SW_MX2_WenShirodkarPlechac_2017_MoS__MO_201919462778_001 view 2175





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