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CohesiveEnergyVsLatticeConstant_bcc_Fe__TE_509164219708_002

Title
A single sentence description.
Cohesive energy versus lattice constant curve for bcc Iron
Description This Test computes an energy vs. lattice constant curve for bcc Iron. 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_Fe when paired against the Model being used.
Species
The supported atomic species.
Fe
Contributor karls
Maintainer karls
Author Daniel S. Karls
Publication Year 2018
Item Citation Click here to download a citation in BibTeX format.
Short KIM ID
The unique KIM identifier code.
TE_509164219708_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_bcc_Fe__TE_509164219708_002
Citable Link https://openkim.org/cite/TE_509164219708_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_bcc_Fe__TE_509164219708_001
CohesiveEnergyVsLatticeConstant bcc Fe TE_509164219708_002


Models

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_AcklandBaconCalder_1997_Fe__MO_142799717516_005 view 2932
EAM_Dynamo_AcklandMendelevSrolovitz_2004_FeP__MO_884343146310_005 view 4655
EAM_Dynamo_BonnyCastinBullens_2013_FeW__MO_737567242631_000 view 2639
EAM_Dynamo_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_000 view 3482
EAM_Dynamo_BonnyPasianotCastin_2009_FeCuNi__MO_469343973171_005 view 3299
EAM_Dynamo_BonnyPasianotMalerba_2009_FeNi__MO_267721408934_005 view 2786
EAM_Dynamo_ChamatiPapanicolaouMishin_2006_Fe__MO_960699513424_000 view 2309
EAM_Dynamo_HepburnAckland_2008_FeC__MO_143977152728_005 view 13232
EAM_Dynamo_Marinica_2007_Fe__MO_466808877130_000 view 18070
EAM_Dynamo_Marinica_2011_Fe__MO_255315407910_000 view 18217
EAM_Dynamo_Mendelev_2003_Fe__MO_546673549085_000 view 3335
EAM_Dynamo_MendelevHan_Fe__MO_807997826449_000 view 2492
EAM_Dynamo_MendelevHanSon_2007_VFe__MO_249706810527_005 view 5058
EAM_Dynamo_MendelevHanSrolovitz_2003Potential2_Fe__MO_769582363439_005 view 3006
EAM_Dynamo_MendelevHanSrolovitz_2003Potential5_Fe__MO_942420706858_005 view 2639
EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_005 view 4618
EAM_Dynamo_ZhouJohnsonWadley_2004_Fe__MO_650279905230_005 view 1979
EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Fe__MO_681088298208_000 view 1979
EAM_Magnetic2GQuintic__MD_543355979582_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_Magnetic2GQuintic_ChiesaDerletDudarev_2011_Fe__MO_140444321607_002 view 1649
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_DudarevDerlet_2005_Fe__MO_135034229282_002 view 1539
EAM_MagneticCubic_MendelevHanSrolovitz_2003_Fe__MO_856295952425_002 view 1539
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 623
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_Fe__MO_147603128437_002 view 1906
Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Fe__MO_331285495617_002 view 1246
Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Fe__MO_984358344196_002 view 1869
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)
Pair_Johnson_Fe__MO_857282754307_003 view 1210


Errors

  • No Errors associated with this Test


Download Dependency

This Test requires a Test Driver. Archives for the Test Driver CohesiveEnergyVsLatticeConstant__TD_554653289799_002 appear below.


CohesiveEnergyVsLatticeConstant__TD_554653289799_002.txz Tar+XZ Linux and OS X archive
CohesiveEnergyVsLatticeConstant__TD_554653289799_002.zip Zip Windows archive

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