OpenKIM · LammpsExample2 diamond Si TE_837477125670_002 TE_837477125670

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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
Published on KIM	2014
How to Cite	This Test is archived in OpenKIM [1-4]. [1] Karls D. LammpsExample2_diamond_Si: energy-volume curve of diamond Silicon [Internet]. OpenKIM; 2014. Available from: https://openkim.org/cite/TE_837477125670_002 [2] Karls DS. LammpsExample2: energy-volume curve for monoatomic cubic lattice [Internet]. OpenKIM; 2014. Available from: https://openkim.org/cite/TD_887699523131_002 [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 Type	Test
Driver	LammpsExample2__TD_887699523131_002
Properties Properties as defined in kimspec.edn. These properties are inhereted from the Test Driver.	tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-energy-relation-cubic-crystal
KIM API Version	1.9.0
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 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_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 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)
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 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)
LennardJones612_UniversalShifted__MO_959249795837_002 This Model has a disclaimer This model was automatically fit using Lorentz-Berthelot mixing rules. It reproduces the dimer equilibrium separation (covalent radii) and the bond dissociation energies. It has not been fitted to other physical properties and its ability to model structures other than dimers is unknown.		view	933

Tersoff_LAMMPS__MD_077075034781_002

Model	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_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	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)
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

Model	Error Categories	Link to Error page
MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_000	mismatch	view
MEAM_LAMMPS_CuiGaoCui_2012_LiSi__MO_557492625287_000	mismatch	view
MEAM_LAMMPS_DuLenoskyHennig_2011_Si__MO_883726743759_000	mismatch	view
MEAM_LAMMPS_HuangDongLiu_2018_Si__MO_050147023220_000	mismatch	view
MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_000	mismatch	view
MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_000	mismatch	view
MEAM_LAMMPS_LenoskySadighAlonso_2000_Si__MO_533426548156_000	mismatch	view
MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_000	mismatch	view

SNAP__MD_536750310735_000

Model	Error Categories	Link to Error page
SNAP_ZuoChenLi_2019_Si__MO_869330304805_000	mismatch	view
SNAP_ZuoChenLi_2019quadratic_Si__MO_721469752060_000	mismatch	view

SW__MD_335816936951_004

Model	Error Categories	Link to Error page
SW_LeeHwang_2012GGA_Si__MO_040570764911_000	mismatch	view
SW_LeeHwang_2012LDA_Si__MO_517338295712_000	mismatch	view

Tersoff_LAMMPS__MD_077075034781_004

Model	Error Categories	Link to Error page
Tersoff_LAMMPS_ErhartAlbe_2005_SiC__MO_903987585848_004	mismatch	view
Tersoff_LAMMPS_ErhartAlbe_2005SiII_SiC__MO_408791041969_003	mismatch	view
Tersoff_LAMMPS_Tersoff_1988T2_Si__MO_245095684871_003	mismatch	view
Tersoff_LAMMPS_Tersoff_1988T3_Si__MO_186459956893_003	mismatch	view
Tersoff_LAMMPS_Tersoff_1989_SiC__MO_171585019474_003	mismatch	view
Tersoff_LAMMPS_Tersoff_1989_SiGe__MO_350526375143_003	mismatch	view

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

Files

LICENSE.CDDL
Makefile
README.txt
dependencies.edn
descriptor.kim
kimprovenance.edn
kimspec.edn
pipeline.stdin.tpl
runner

Download

LammpsExample2_diamond_Si__TE_837477125670_002.txz	Tar+XZ	Linux and OS X archive
LammpsExample2_diamond_Si__TE_837477125670_002.zip	Zip	Windows archive

Download Dependency

This Test requires a Test Driver. Archives for the Test Driver LammpsExample2__TD_887699523131_002 appear below.

LammpsExample2__TD_887699523131_002.txz	Tar+XZ	Linux and OS X archive
LammpsExample2__TD_887699523131_002.zip	Zip	Windows archive

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