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LammpsExample2_diamond_Si__TE_837477125670_002

Title
A single sentence description.
LammpsExample2_diamond_Si: energy-volume curve of diamond Silicon
Description This example Test illustrates the use of LAMMPS in the openkim-pipeline to compute an energy vs.
lattice constant curve for diamond Silicon. The curve is computed for lattice constants
ranging from Angstroms to Angstroms, with most lattice spacings sampled about
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.
None
Contributor Daniel S. Karls
Maintainer Daniel S. Karls
Publication Year 2014
How to Cite

This Test is archived in OpenKIM [1-4].

[1] LammpsExample2_diamond_Si: energy-volume curve of diamond Silicon. OpenKIM; 2014.

[2] LammpsExample2: energy-volume curve for monoatomic cubic lattice. OpenKIM; 2014.

[3] Tadmor EB, Elliott RS, Sethna JP, Miller RE, Becker CA. The potential of atomistic simulations and the Knowledgebase of Interatomic Models. JOM. 2011;63(7):17. doi:10.1007/s11837-011-0102-6

[4] Elliott RS, Tadmor EB. Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API). OpenKIM; 2011. doi:10.25950/ff8f563a

Click here to download the above citation in BibTeX format.
Funding Not available
Short KIM ID
The unique KIM identifier code.
TE_837477125670_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.
LammpsExample2_diamond_Si__TE_837477125670_002
Citable Link https://openkim.org/cite/TE_837477125670_002
KIM Item TypeTest
DriverLammpsExample2__TD_887699523131_002
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 LammpsExample2_diamond_Si__TE_837477125670_001


Models

EDIP_BOP_C__MD_506186535567_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)
EDIP_BOP_Bazant_Kaxiras_Si__MO_958932894036_001 view 22695
Four_Body_Mistriotis_Flytzanis_Farantos__MD_514777050453_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)
Four_Body_Mistriotis_Flytzanis_Farantos_Si__MO_080526771943_000 view 23660
LennardJones612__MD_414112407348_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)
LennardJones612_UniversalShifted__MO_959249795837_002 view 933
Tersoff_LAMMPS__MD_077075034781_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)
Tersoff_LAMMPS_Erhart_Albe_CSi__MO_903987585848_002 view 1220
Tersoff_LAMMPS_Erhart_Albe_SiII_CSi__MO_408791041969_001 view 1220
Tersoff_LAMMPS_Tersoff_PRB37_1988_Si__MO_245095684871_001 view 1723
Tersoff_LAMMPS_Tersoff_PRB38_1988_Si__MO_186459956893_001 view 1471
Tersoff_LAMMPS_Tersoff_PRB39_1989_CSi__MO_171585019474_001 view 1364
Tersoff_LAMMPS_Tersoff_PRB39_1989_GeSi__MO_350526375143_001 view 1723
Three_Body_Stillinger_Weber__MD_335816936951_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)
Three_Body_Stillinger_Weber_Balamane_Hauch_Brittle_Si__MO_381114941873_001 view 1902
Three_Body_Stillinger_Weber_Balamane_Si__MO_113686039439_003 view 2297
Three_Body_Stillinger_Weber_Hauch_Brittle_Si__MO_119167353542_003 view 2333
Three_Body_Stillinger_Weber_Si__MO_405512056662_004 view 1759
Three_Body_Stillinger_Weber_Zhang_Silicene_Model1_Si__MO_800412945727_003 view 1400
Three_Body_Stillinger_Weber_Zhang_Silicene_Model2_Si__MO_475612090600_003 view 1579


Errors

MEAM_LAMMPS__MD_249792265679_000

SNAP__MD_536750310735_000

SW__MD_335816936951_004

Tersoff_LAMMPS__MD_077075034781_004

ThreeBodyBondOrder_PPM__MD_184422512875_000
Model Error Categories Link to Error page
ThreeBodyBondOrder_PPM_PurjaPunMishin_2017_Si__MO_566683736730_000 mismatch view

ThreeBodyBondOrder_WR__MD_817691861922_000
Model Error Categories Link to Error page
ThreeBodyBondOrder_WR_WangRockett_1991_Si__MO_081872846741_000 mismatch view

ThreeBodyCluster_BH__MD_043141570610_000
Model Error Categories Link to Error page
ThreeBodyCluster_BH_BiswasHamann_1987_Si__MO_019616213550_000 mismatch view

ThreeBodyCluster_Gong__MD_065419309200_000
Model Error Categories Link to Error page
ThreeBodyCluster_Gong_Gong_1993_Si__MO_407755720412_000 mismatch view

ThreeBodyCluster_KP__MD_527786671773_000
Model Error Categories Link to Error page
ThreeBodyCluster_KP_KaxirasPandey_1988_Si__MO_072486242437_000 mismatch view

ThreeBodyCluster_SRS__MD_814842199451_000
Model Error Categories Link to Error page
ThreeBodyCluster_SRS_StephensonRadnySmith_1996_Si__MO_604248666067_000 mismatch view

No Driver
Model Error Categories Link to Error page
Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000 mismatch view
Sim_LAMMPS_ADP_StarikovLopanitsynaSmirnova_2018_SiAu__SM_985135773293_000 mismatch view
Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 mismatch view
Sim_LAMMPS_EDIP_JiangMorganSzlufarska_2012_SiC__SM_435704953434_000 mismatch view
Sim_LAMMPS_GW_GaoWeber_2002_SiC__SM_606253546840_000 mismatch view
Sim_LAMMPS_GWZBL_Samolyuk_2016_SiC__SM_720598599889_000 mismatch view
Sim_LAMMPS_MEAM_CuiGaoCui_2012_LiSi__SM_562938628131_000 mismatch view
Sim_LAMMPS_MEAM_DuLenoskyHennig_2011_Si__SM_662785656123_000 mismatch view
Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 mismatch view
Sim_LAMMPS_MEAM_LenoskySadighAlonso_2000_Si__SM_622320990752_000 mismatch view
Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 mismatch view
Sim_LAMMPS_ModifiedTersoff_KumagaiIzumiHara_2007_Si__SM_773333226968_000 mismatch view
Sim_LAMMPS_ModifiedTersoff_PurjaPunMishin_2017_Si__SM_184524061456_000 mismatch view
Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000 mismatch view
Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 mismatch view
Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 mismatch view
Sim_LAMMPS_Vashishta_VashishtaKaliaNakano_2007_SiC__SM_196548226654_000 mismatch view
Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 mismatch view




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LammpsExample2__TD_887699523131_002.zip Zip Windows archive

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