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TriclinicPBCEnergyAndForces_sh_64atom_Si__TE_547937465620_001

Title
A single sentence description.
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure
Description This test computes the potential energy and forces of a periodic triclinic box of silicon atoms. The box dimensions and atomic positions were obtained by perturbing a 64-atom simple hexagonal supercell (4x4x4 1-atom unit cells) constructed using a lattice constant of a=2.639 Angstroms with c/a=0.94 (equilibrium LDA-DFT values quoted in H. Balamane, T. Halicioglu, and W. Tiller, Phys. Rev. B 46, 2250 (1992).). Each atomic position was perturbed in a random direction with a magnitude of displacement no greater than 0.5 Angstroms. Each of the three supercell vectors was also perturbed randomly with a magnitude of displacement no greater than 0.5 Angstroms.
Species
The supported atomic species.
Si
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
See the test driver source (TriclinicPBCEnergyAndForces__TD_892847239811_001) for required formatting of extended xyz file. This kimspec file was generated automatically using the openkim-pipeline `testgenie` utility along with the template files in the test driver directory.
Contributor Daniel S. Karls
Maintainer Daniel S. Karls
Published on KIM 2014
How to Cite Click here to download this citation in BibTeX format.
Funding Not available
Short KIM ID
The unique KIM identifier code.
TE_547937465620_001
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.
TriclinicPBCEnergyAndForces_sh_64atom_Si__TE_547937465620_001
Citable Link https://openkim.org/cite/TE_547937465620_001
KIM Item TypeTest
DriverTriclinicPBCEnergyAndForces__TD_892847239811_001
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 TriclinicPBCEnergyAndForces_sh_64atom_Si__TE_547937465620_000


EDIP_BOP_C__MD_506186535567_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)
EDIP_BOP_Bazant_Kaxiras_Si__MO_958932894036_001 view 1863
Four_Body_Mistriotis_Flytzanis_Farantos__MD_514777050453_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)
Four_Body_Mistriotis_Flytzanis_Farantos_Si__MO_080526771943_000 view 2173
LennardJones612__MD_414112407348_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)
LennardJones612_UniversalShifted__MO_959249795837_002 view 287
Tersoff_LAMMPS__MD_077075034781_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)
Tersoff_LAMMPS_Erhart_Albe_CSi__MO_903987585848_002 view 251
Tersoff_LAMMPS_Erhart_Albe_SiII_CSi__MO_408791041969_001 view 323
Tersoff_LAMMPS_Tersoff_PRB37_1988_Si__MO_245095684871_001 view 179
Tersoff_LAMMPS_Tersoff_PRB38_1988_Si__MO_186459956893_001 view 323
Tersoff_LAMMPS_Tersoff_PRB39_1989_CSi__MO_171585019474_001 view 359
Tersoff_LAMMPS_Tersoff_PRB39_1989_GeSi__MO_350526375143_001 view 251
Three_Body_Stillinger_Weber__MD_335816936951_003
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)
Three_Body_Stillinger_Weber_Balamane_Hauch_Brittle_Si__MO_381114941873_001 view 431
Three_Body_Stillinger_Weber_Balamane_Si__MO_113686039439_003 view 359
Three_Body_Stillinger_Weber_Hauch_Brittle_Si__MO_119167353542_003 view 251
Three_Body_Stillinger_Weber_Si__MO_405512056662_004 view 359
Three_Body_Stillinger_Weber_Zhang_Silicene_Model1_Si__MO_800412945727_003 view 431
Three_Body_Stillinger_Weber_Zhang_Silicene_Model2_Si__MO_475612090600_003 view 251


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