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TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_096772871956_002

Title
A single sentence description.
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.
Species
The supported atomic species.
Si
Disclaimer
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_002) 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 S. Karls
Publication Year 2018
Item Citation Click here to download a citation in BibTeX format.
Short KIM ID
The unique KIM identifier code.
TE_096772871956_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.
TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_096772871956_002
Citable Link https://openkim.org/cite/TE_096772871956_002
KIM Item TypeTest
DriverTriclinicPBCEnergyAndForces__TD_892847239811_002
Properties
Properties as defined in kimspec.edn. These properties are inhereted from the Test Driver.
KIM API Version2.0
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_diamond_8atom_Si__TE_096772871956_001
TriclinicPBCEnergyAndForces diamond 8atom Si TE_096772871956_002


Models

EDIP__MD_506186535567_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)
EDIP_JustoBazantKaxiras_1998_Si__MO_958932894036_002 view 476
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 513
MFF__MD_514777050453_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)
MFF_MistriotisFlytzanisFarantos_1989_Si__MO_080526771943_001 view 476
SW__MD_335816936951_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)
SW_BalamaneHaliciogluTiller_1992_Si__MO_113686039439_004 view 440
SW_BalamaneHauchShi_2017Brittle_Si__MO_381114941873_002 view 770
SW_HauchHollandMarder_1999Brittle_Si__MO_119167353542_004 view 403
SW_StillingerWeber_1985_Si__MO_405512056662_005 view 476
SW_ZhangXieHu_2014OptimizedSW1_Si__MO_800412945727_004 view 660
SW_ZhangXieHu_2014OptimizedSW2_Si__MO_475612090600_004 view 440


Errors

  • No Errors associated with this Test


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