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TriclinicPBCEnergyAndForces_random_64atom_Si__TE_497684729051_002

Title
A single sentence description.
 Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed random structure
Description This test computes the potential energy and forces of a periodic orthogonal box of 64 silicon atoms. The atomic positions for this test were obtained by first initializing the atoms in a 2x2x2 unit cell diamond configuration with a lattice constant of 5.431 Angstroms (conventional unit cell). The box dimensions were then held fixed and dynamics were performed in LAMMPS (http://lammps.sandia.gov) under a Tersoff (T2) potential by heating the atoms to ~4100K using a Langevin thermostat for 2000 time steps (each time step was 0.001ps). The system was then cooled to 0K using a Langevin thermostat for 15000 timesteps. Finally, static minimization of the positions (using the conjugate gradient algorithm in LAMMPS) was performed under the T2 potential.
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_497684729051_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_random_64atom_Si__TE_497684729051_002
Citable Link https://openkim.org/cite/TE_497684729051_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_random_64atom_Si__TE_497684729051_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 440
LJ__MD_414112407348_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)
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 view 513
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 586
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 550
SW_BalamaneHauchShi_2017Brittle_Si__MO_381114941873_002 view 440
SW_HauchHollandMarder_1999Brittle_Si__MO_119167353542_004 view 403
SW_LeeHwang_2012GGA_Si__MO_040570764911_000 view 770
SW_LeeHwang_2012LDA_Si__MO_517338295712_000 view 802
SW_StillingerWeber_1985_Si__MO_405512056662_005 view 367
SW_ZhangXieHu_2014OptimizedSW1_Si__MO_800412945727_004 view 476
SW_ZhangXieHu_2014OptimizedSW2_Si__MO_475612090600_004 view 367
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 481
Tersoff_LAMMPS_ErhartAlbe_2005SiII_SiC__MO_408791041969_002 view 578
Tersoff_LAMMPS_Tersoff_1988T2_Si__MO_245095684871_002 view 674
Tersoff_LAMMPS_Tersoff_1988T3_Si__MO_186459956893_002 view 802
Tersoff_LAMMPS_Tersoff_1989_SiC__MO_171585019474_002 view 513
Tersoff_LAMMPS_Tersoff_1989_SiGe__MO_350526375143_002 view 802
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 898
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 963
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 610
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 706
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 770
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 930
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 258
Sim_LAMMPS_EDIP_JiangMorganSzlufarska_2012_SiC__SM_435704953434_000 view 2695
Sim_LAMMPS_GW_GaoWeber_2002_SiC__SM_606253546840_000 view 2342
Sim_LAMMPS_GWZBL_Samolyuk_2016_SiC__SM_720598599889_000 view 516
Sim_LAMMPS_MEAM_DuLenoskyHennig_2011_Si__SM_662785656123_000 view 645
Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 view 3273
Sim_LAMMPS_MEAM_LenoskySadighAlonso_2000_Si__SM_622320990752_000 view 548
Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 view 2984
Sim_LAMMPS_ModifiedTersoff_KumagaiIzumiHara_2007_Si__SM_773333226968_000 view 2471
Sim_LAMMPS_ModifiedTersoff_PurjaPunMishin_2017_Si__SM_184524061456_000 view 2823
Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000 view 2631
Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 view 419
Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 view 484
Sim_LAMMPS_Vashishta_VashishtaKaliaNakano_2007_SiC__SM_196548226654_000 view 774
Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 view 677


Errors

  • No Errors associated with this Test


Files

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

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