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Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond 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 conventional diamond unit cell at a lattice constant of 5.46514953 Angstroms (optimized using the GGA-PBE xc functional in VASP). 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.
The supported atomic species.
A short statement of applicability which will accompany any results computed using it. A developer can use the disclaimer to inform 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 karls
Maintainer karls
Author Daniel Karls
Publication Year 2014
Item Citation Click here to download a citation in BibTeX format.
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Extended KIM ID
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Citable Link https://openkim.org/cite/TE_196824359333_001
KIM Item TypeTest
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.
Previous Version TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_196824359333_000


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_Erhart_Albe_CSi__MO_903987585848_002 view 251
Tersoff_LAMMPS_Erhart_Albe_SiII_CSi__MO_408791041969_001 view 251
Tersoff_LAMMPS_Tersoff_PRB37_1988_Si__MO_245095684871_001 view 215
Tersoff_LAMMPS_Tersoff_PRB38_1988_Si__MO_186459956893_001 view 287
Tersoff_LAMMPS_Tersoff_PRB39_1989_CSi__MO_171585019474_001 view 144
Tersoff_LAMMPS_Tersoff_PRB39_1989_GeSi__MO_350526375143_001 view 215


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TriclinicPBCEnergyAndForces__TD_892847239811_001.txz Tar+XZ Linux and OS X archive
TriclinicPBCEnergyAndForces__TD_892847239811_001.zip Zip Windows archive


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