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LatticeConstant2DHexagonalEnergy_graphene_C__TE_638394465817_002

Title
A single sentence description.
Cohesive energy and equilibrium lattice constant of graphene v002
Description This Test uses LAMMPS to compute the cohesive energy and lattice constant of graphene using conjugate gradient minimization with an initial guess of 2.5 Angstroms for the equilibrium lattice constant.
Species
The supported atomic species.
C
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Contributor ilia Nikiforov
Maintainer ilia Nikiforov
Publication Year 2019
How to Cite

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

[1] Cohesive energy and equilibrium lattice constant of graphene v002. OpenKIM; 2019.

[2] Cohesive energy and equilibrium lattice constant of hexagonal 2D crystalline layers v002. OpenKIM; 2019. doi:10.25950/dd36239b

[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_638394465817_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.
LatticeConstant2DHexagonalEnergy_graphene_C__TE_638394465817_002
Citable Link https://openkim.org/cite/TE_638394465817_002
KIM Item TypeTest
DriverLatticeConstant2DHexagonalEnergy__TD_034540307932_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 LatticeConstant2DHexagonalEnergy_graphene_C__TE_638394465817_001


Models

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 1408
MEAM_LAMMPS__MD_249792265679_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)
MEAM_LAMMPS_AgrawalMirzaeifar_2021_CuC__MO_028979335952_000 view 284
MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_000 view 727
MEAM_LAMMPS_JeongLee_2020_PdC__MO_068985622065_000 view 221
MEAM_LAMMPS_JeongLee_2020_PtC__MO_716623333967_000 view 316
MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_000 view 347
MEAM_LAMMPS_KimJungLee_2009_FeTiC__MO_110119204723_000 view 474
MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_000 view 632
MEAM_LAMMPS_KimLee_2008_TiC__MO_134206624109_000 view 190
MEAM_LAMMPS_Lee_2006_FeC__MO_856956178669_000 view 316
MEAM_LAMMPS_LiyanageKimHouze_2014_FeC__MO_075279800195_000 view 316
MEAM_LAMMPS_NouranianTschoppGwaltney_2014_CH__MO_354152387712_000 view 253
MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_000 view 537
Tersoff_LAMMPS__MD_077075034781_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)
Tersoff_LAMMPS_AlbeNordlundAverback_2002_PtC__MO_500121566391_003 view 284
Tersoff_LAMMPS_ErhartAlbe_2005_SiC__MO_903987585848_004 view 347
Tersoff_LAMMPS_ErhartAlbe_2005SiII_SiC__MO_408791041969_003 view 347
Tersoff_LAMMPS_Tersoff_1988_C__MO_579868029681_003 view 411
Tersoff_LAMMPS_Tersoff_1989_SiC__MO_171585019474_003 view 347
ThreeBodyBondOrder_KDS__MD_697985444380_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)
ThreeBodyBondOrder_KDS_KhorDasSarma_1988_C__MO_454320668790_000 view 1056
hNN__MD_435082866799_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)
hNN_WenTadmor_2019Grx_C__MO_421038499185_001 view 597
No Driver
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)
Sim_LAMMPS_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_000 view 2719
Sim_LAMMPS_AIREBO_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_000 view 2783
Sim_LAMMPS_BOP_ZhouWardFoster_2015_CCu__SM_784926969362_000 view 2527
Sim_LAMMPS_EDIP_JiangMorganSzlufarska_2012_SiC__SM_435704953434_000 view 2303
Sim_LAMMPS_GW_GaoWeber_2002_SiC__SM_606253546840_000 view 2303
Sim_LAMMPS_GWZBL_Samolyuk_2016_SiC__SM_720598599889_000 view 2239
Sim_LAMMPS_LCBOP_LosFasolino_2003_C__SM_469631949122_000 view 2431
Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000 view 2943
Sim_LAMMPS_MEAM_LiyanageSeongGonHouze_2014_FeC__SM_652425777808_000 view 2879
Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 view 2975
Sim_LAMMPS_ReaxFF_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_001 view 352
Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 view 448
Sim_LAMMPS_ReaxFF_SinghSrinivasanNeekAmal_2013_CFH__SM_306840588959_000 view 3263
Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 view 639
Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000 view 345
Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000 view 2399
Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000 view 1951
Sim_LAMMPS_Vashishta_VashishtaKaliaNakano_2007_SiC__SM_196548226654_000 view 2847


Errors

EAM_Dynamo__MD_120291908751_005
Model Error Categories Link to Error page
EAM_Dynamo_HepburnAckland_2008_FeC__MO_143977152728_005 other view

MEAM_2NN__MD_111291751625_001
Model Error Categories Link to Error page
MEAM_2NN_Fe_to_Ga__MO_145522277939_001 mismatch view

No Driver
Model Error Categories Link to Error page
model_ArCHHeXe_BOP_AIREBO__MO_154399806462_001 mismatch view




Download Dependency

This Test requires a Test Driver. Archives for the Test Driver LatticeConstant2DHexagonalEnergy__TD_034540307932_002 appear below.


LatticeConstant2DHexagonalEnergy__TD_034540307932_002.txz Tar+XZ Linux and OS X archive
LatticeConstant2DHexagonalEnergy__TD_034540307932_002.zip Zip Windows archive

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