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LammpsExample2_fcc_Ar__TE_778998786610_002

Title
A single sentence description.
LammpsExample2_fcc_Ar: energy-volume curve of fcc Argon
Description This example Test illustrates the use of LAMMPS in the openkim-pipeline to compute an energy vs.
lattice constant curve for fcc Argon. The curve is computed for lattice constants
ranging from Angstroms to Angstroms, with most lattice spacings sampled about
Angstroms.
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 Daniel S. Karls
Maintainer Daniel S. Karls
Published on KIM 2014
How to Cite

This Test is archived in OpenKIM [1-4].

[1] Karls D. LammpsExample2_fcc_Ar: energy-volume curve of fcc Argon [Internet]. OpenKIM; 2014. Available from: https://openkim.org/cite/TE_778998786610_002

[2] Karls DS. LammpsExample2: energy-volume curve for monoatomic cubic lattice [Internet]. OpenKIM; 2014. Available from: https://openkim.org/cite/TD_887699523131_002

[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.
Funding Not available
Short KIM ID
The unique KIM identifier code.
TE_778998786610_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.
LammpsExample2_fcc_Ar__TE_778998786610_002
Citable Link https://openkim.org/cite/TE_778998786610_002
KIM Item TypeTest
DriverLammpsExample2__TD_887699523131_002
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 LammpsExample2_fcc_Ar__TE_778998786610_001


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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 1220
Pair_LJ_Smooth__MD_716364606252_000
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_LJ_Smooth_Bernardes_Ar__MO_764178710049_000 view 24176
Pair_Lennard_Jones_Shifted__MD_498634107543_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)
Pair_Lennard_Jones_Shifted_Bernardes_HighCutoff_Ar__MO_242741380554_002 view 2440
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Pair_Lennard_Jones_Shifted_Bernardes_MedCutoff_Ar__MO_126566794224_002 view 2763
Pair_Lennard_Jones_Truncated__MD_132729421025_000
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_Lennard_Jones_Truncated_Nguyen_Ar__MO_398194508715_000 view 4119
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_Jelinek_Ar__MO_831902330215_001 view 21554
Pair_Morse_Sigmoid__MD_199191711608_000
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_Sigmoid_Jelinek_Ar__MO_071460865933_000 view 3983
Pair_Morse_Smoothed__MD_093895395358_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_Smoothed90_Jelinek_Ar__MO_908645784389_000 view 20859


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