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ASECohesiveEnergyFromQueryExample_fcc_Ar__TE_102111117114_003

Title
A single sentence description.
ASE cohesive energy example test v003
Description Tutorial test using the Atomic Simulation Environment (ASE). Given a model for Ar, it performs a query to retrieve the FCC lattice constant and computes the cohesive energy.


HISTORY:

Changes in version 003:
* Use kim-query package to query instead of putting it in pipeline.stdin.tpl
* Use kim-property package to write property instance
Species
The supported atomic species.
Ar
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Contributor mattbierbaum
Maintainer mattbierbaum
Author Matt Bierbaum
Publication Year 2020
Item Citation

This Test is archived in OpenKIM [1-3].

[1] Bierbaum M. ASE cohesive energy example test v003. OpenKIM; 2020.

[2] 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

[3] 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.
Funding Not available
Short KIM ID
The unique KIM identifier code.
TE_102111117114_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.
ASECohesiveEnergyFromQueryExample_fcc_Ar__TE_102111117114_003
Citable Link https://openkim.org/cite/TE_102111117114_003
KIM Item TypeTest
Properties
Properties as defined in kimspec.edn.
KIM API Version2.0
Simulator Name
The name of the simulator as defined in kimspec.edn.
ase
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 ASECohesiveEnergyFromQueryExample_fcc_Ar__TE_102111117114_002


Models

LJ_Shifted__MD_498634107543_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)
LJ_Shifted_Bernardes_1958HighCutoff_Ar__MO_242741380554_004 view 1580
LJ_Shifted_Bernardes_1958LowCutoff_Ar__MO_720819638419_004 view 1741
LJ_Shifted_Bernardes_1958MedCutoff_Ar__MO_126566794224_004 view 1580
LJ_Smoothed__MD_716364606252_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)
LJ_Smoothed_Bernardes_1958_Ar__MO_764178710049_001 view 1612
LJ_Truncated__MD_132729421025_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)
LJ_Truncated_Nguyen_2005_Ar__MO_398194508715_001 view 1612
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 2128
Morse_QuinticSmoothed__MD_093895395358_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)
Morse_QuinticSmoothed_Jelinek_1972_Ar__MO_908645784389_002 view 1547
Morse_Shifted__MD_552566534109_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)
Morse_Shifted_Jelinek_1972_Ar__MO_831902330215_004 view 1612
Morse_SigmoidalSmoothed__MD_199191711608_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_SigmoidalSmoothed_Jelinek_1972_Ar__MO_071460865933_002 view 1676
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)
Exp6_KongChakrabarty_1973_ArNe__MO_946046425752_002 view 1709


Errors

No Driver
Model Error Categories Link to Error page
model_ArCHHeXe_BOP_AIREBO__MO_154399806462_001 mismatch view



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