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VacancyFormationEnergyRelaxationVolume_bcc_Fe__TE_453995604594_000

Title
A single sentence description.
Monovacancy formation energy and relaxation volume for bcc Fe
Description
Species
The supported atomic species.
Fe
Contributor jl2922
Maintainer karls
Author Junhao Li
Publication Year 2018
Item Citation Click here to download a citation in BibTeX format.
Short KIM ID
The unique KIM identifier code.
TE_453995604594_000
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.
VacancyFormationEnergyRelaxationVolume_bcc_Fe__TE_453995604594_000
Citable Link https://openkim.org/cite/TE_453995604594_000
KIM Item TypeTest
DriverVacancyFormationEnergyRelaxationVolume__TD_647413317626_000
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.
ase
Programming Language(s)
The programming languages used in the code and the percentage of the code written in each one.
100.00% Python
VacancyFormationEnergyRelaxationVolume bcc Fe TE_453995604594_000


Models

EAM_Dynamo__MD_120291908751_004
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_Ackland_Bacon_Fe__MO_142799717516_004 view 202163
EAM_Dynamo_Ackland_Mendelev_FeP__MO_884343146310_004 view 299063
EAM_Dynamo_Bonny_Pasianot_FeCuNi__MO_469343973171_004 view 290701
EAM_Dynamo_Bonny_Pasianot_FeNi__MO_267721408934_004 view 287758
EAM_Dynamo_Hepburn_Ackland_FeC__MO_143977152728_004 view 273725
EAM_Dynamo_Mendelev_Han_Fe_2__MO_769582363439_004 view 271321
EAM_Dynamo_Mendelev_Han_Fe_5__MO_942420706858_004 view 328384
EAM_Dynamo_Mendelev_Han_VFe__MO_249706810527_004 view 271608
EAM_Dynamo_Mendelev_Srolovitz_AlFe__MO_577453891941_004 view 371846
EAM_Dynamo_Zhou_Johnson_Fe__MO_650279905230_004 view 244512
LennardJones612__MD_414112407348_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)
LennardJones612_UniversalShifted__MO_959249795837_002 view 1064827
Pair_Morse_Shifted__MD_552566534109_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)
Pair_Morse_Shifted_GirifalcoWeizer_HighCutoff_Fe__MO_147603128437_001 view 1311220
Pair_Morse_Shifted_GirifalcoWeizer_LowCutoff_Fe__MO_331285495617_001 view 491027
Pair_Morse_Shifted_GirifalcoWeizer_MedCutoff_Fe__MO_984358344196_001 view 801469
Tersoff_LAMMPS__MD_077075034781_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)
Tersoff_LAMMPS_Mueller_Erhart_Albe_Fe__MO_137964310702_001 view 375686
model_driver_PF_cubic_splines__MD_620624592962_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)
model_Fe_PF_DudarevDerlet__MO_135034229282_001 view 276694
model_Fe_PF_mendelev__MO_856295952425_001 view 384266
model_driver_PF_quintic_splines__MD_543355979582_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)
model_Fe_PF_chiesa_quinticsplines__MO_140444321607_001 view 322418
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_002 view 168987


Errors

MEAM_2NN__MD_111291751625_001
Model Error Categories Link to Error page
MEAM_2NN_Fe_to_Ga__MO_145522277939_001 mismatch view


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