| 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 |
Matt Bierbaum |
| Maintainer |
Daniel S. Karls |
| Published on KIM | 2020 |
| How to Cite |
This Test is archived in OpenKIM [1-3]. [1] Bierbaum M. ASE cohesive energy example test v003 [Internet]. OpenKIM; 2020. Available from: https://openkim.org/cite/TE_102111117114_003 [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 Type | Test |
| Properties
Properties as defined in kimspec.edn.
| |
| KIM API Version | 2.0 |
| 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 |
| 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) |
|---|---|---|---|
| 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 |
| 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) |
|---|---|---|---|
| LJ_Smoothed_Bernardes_1958_Ar__MO_764178710049_001 | view | 1612 |
| 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) |
|---|---|---|---|
| LJ_Truncated_Nguyen_2005_Ar__MO_398194508715_001 | view | 1612 |
| 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) |
|---|---|---|---|
| LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 | view | 2128 |
| 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) |
|---|---|---|---|
| Morse_QuinticSmoothed_Jelinek_1972_Ar__MO_908645784389_002 | view | 1547 |
| 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) |
|---|---|---|---|
| Morse_Shifted_Jelinek_1972_Ar__MO_831902330215_004 | view | 1612 |
| 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) |
|---|---|---|---|
| Morse_SigmoidalSmoothed_Jelinek_1972_Ar__MO_071460865933_002 | view | 1676 |
| 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) |
|---|---|---|---|
| Exp6_KongChakrabarty_1973_ArNe__MO_946046425752_002 | view | 1709 |
| ASECohesiveEnergyFromQueryExample_fcc_Ar__TE_102111117114_003.txz | Tar+XZ | Linux and OS X archive |
| ASECohesiveEnergyFromQueryExample_fcc_Ar__TE_102111117114_003.zip | Zip | Windows archive |