Jump to: Models | Files | Wiki

TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_088231830433_002

Title
A single sentence description.
 Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc 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 bcc unit cell at a lattice constant of 3.088 Angstroms (equilibrium LDA-DFT value 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_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 Daniel S. Karls
Maintainer Daniel S. Karls
Published on KIM 2018
How to Cite Click here to download this citation in BibTeX format.
Funding Not available
Short KIM ID
The unique KIM identifier code.
TE_088231830433_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_bcc_2atom_Si__TE_088231830433_002
Citable Link https://openkim.org/cite/TE_088231830433_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_bcc_2atom_Si__TE_088231830433_001


Models

EDIP__MD_506186535567_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)
EDIP_JustoBazantKaxiras_1998_Si__MO_958932894036_002 view 623
MFF__MD_514777050453_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)
MFF_MistriotisFlytzanisFarantos_1989_Si__MO_080526771943_001 view 513
SW__MD_335816936951_004
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)
SW_BalamaneHaliciogluTiller_1992_Si__MO_113686039439_004 view 586
SW_BalamaneHauchShi_2017Brittle_Si__MO_381114941873_002 view 513
SW_HauchHollandMarder_1999Brittle_Si__MO_119167353542_004 view 550
SW_LeeHwang_2012GGA_Si__MO_040570764911_000 view 866
SW_LeeHwang_2012LDA_Si__MO_517338295712_000 view 834
SW_StillingerWeber_1985_Si__MO_405512056662_005 view 257
SW_ZhangXieHu_2014OptimizedSW1_Si__MO_800412945727_004 view 476
SW_ZhangXieHu_2014OptimizedSW2_Si__MO_475612090600_004 view 440
Tersoff_LAMMPS__MD_077075034781_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)
Tersoff_LAMMPS_ErhartAlbe_2005_SiC__MO_903987585848_003 view 610
Tersoff_LAMMPS_ErhartAlbe_2005SiII_SiC__MO_408791041969_002 view 610
Tersoff_LAMMPS_Tersoff_1988T2_Si__MO_245095684871_002 view 674
Tersoff_LAMMPS_Tersoff_1988T3_Si__MO_186459956893_002 view 674
Tersoff_LAMMPS_Tersoff_1989_SiC__MO_171585019474_002 view 898
Tersoff_LAMMPS_Tersoff_1989_SiGe__MO_350526375143_002 view 866
ThreeBodyBondOrder_PPM__MD_184422512875_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)
ThreeBodyBondOrder_PPM_PurjaPunMishin_2017_Si__MO_566683736730_000 view 834
ThreeBodyBondOrder_WR__MD_817691861922_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)
ThreeBodyBondOrder_WR_WangRockett_1991_Si__MO_081872846741_000 view 770
ThreeBodyCluster_BH__MD_043141570610_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)
ThreeBodyCluster_BH_BiswasHamann_1987_Si__MO_019616213550_000 view 898
ThreeBodyCluster_Gong__MD_065419309200_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)
ThreeBodyCluster_Gong_Gong_1993_Si__MO_407755720412_000 view 770
ThreeBodyCluster_KP__MD_527786671773_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)
ThreeBodyCluster_KP_KaxirasPandey_1988_Si__MO_072486242437_000 view 417
ThreeBodyCluster_SRS__MD_814842199451_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)
ThreeBodyCluster_SRS_StephensonRadnySmith_1996_Si__MO_604248666067_000 view 706
No Driver
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)
Sim_LAMMPS_ADP_StarikovLopanitsynaSmirnova_2018_SiAu__SM_985135773293_000 view 322
Sim_LAMMPS_EDIP_JiangMorganSzlufarska_2012_SiC__SM_435704953434_000 view 2791
Sim_LAMMPS_GW_GaoWeber_2002_SiC__SM_606253546840_000 view 2406
Sim_LAMMPS_GWZBL_Samolyuk_2016_SiC__SM_720598599889_000 view 548
Sim_LAMMPS_MEAM_DuLenoskyHennig_2011_Si__SM_662785656123_000 view 580
Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 view 3401
Sim_LAMMPS_MEAM_LenoskySadighAlonso_2000_Si__SM_622320990752_000 view 516
Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 view 3016
Sim_LAMMPS_ModifiedTersoff_KumagaiIzumiHara_2007_Si__SM_773333226968_000 view 2695
Sim_LAMMPS_ModifiedTersoff_PurjaPunMishin_2017_Si__SM_184524061456_000 view 2695
Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000 view 2888
Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 view 548
Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 view 580
Sim_LAMMPS_Vashishta_VashishtaKaliaNakano_2007_SiC__SM_196548226654_000 view 613
Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 view 742


Errors

LJ__MD_414112407348_003
Model Error Categories Link to Error page
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 other view


Files

LICENSE.CDDL
Makefile
README.txt
kimprovenance.edn
kimspec.edn
pipeline.stdin.tpl
runner
triclinicpbc.xyz

Download

TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_088231830433_002.txz Tar+XZ Linux and OS X archive
TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_088231830433_002.zip Zip Windows archive

Download Dependency

This Test requires a Test Driver. Archives for the Test Driver TriclinicPBCEnergyAndForces__TD_892847239811_002 appear below.


TriclinicPBCEnergyAndForces__TD_892847239811_002.txz Tar+XZ Linux and OS X archive
TriclinicPBCEnergyAndForces__TD_892847239811_002.zip Zip Windows archive

Wiki

Wiki is ready to accept new content.
Login to edit Wiki content