Jump to: Files | Wiki

EAM_Dynamo__MD_120291908751_005

Title
A single sentence description.
EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005
Description Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the EAM and Finnis-Sinclair potentials (the type of table file provided is detected automatically). Written in C++, this driver reproduces the behavior of the eam, eam/alloy, and eam/fs pair styles in LAMMPS. That is, all interpolation is performed using cubic Hermite splines, just as is done in the aforementioned pair styles found in LAMMPS. The only difference is that, while these pair styles will perform linear extrapolation in the event that the density is outside of the interpolative regime tabulated in the parameter file for the relevant species, the implementation provided here will simply return an error message and exit rather than performing any extrapolation.
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Contributor Ryan S. Elliott
Maintainer Ryan S. Elliott
Developer Stephen M. Foiles
Michael I. Baskes
Murray S. Daw
Steven J. Plimpton
Published on KIM 2018
How to Cite

This Model Driver originally published in [1-2] is archived in OpenKIM [3-5].

[1] Foiles SM, Baskes MI, Daw MS. Embedded-atom-method functions for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, and their alloys. Phys Rev B. 1986;33(12):7983–91. doi:10.1103/PhysRevB.33.7983

[2] Plimpton S. Fast Parallel Algorithms for Short-Range Molecular Dynamics. Journal of Computational Physics. 1995;117(1):1–19. doi:10.1006/jcph.1995.1039

[3] Foiles SM, Baskes MI, Daw MS, Plimpton SJ. EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005. OpenKIM; 2018. doi:10.25950/68defa36

[4] 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

[5] 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.
MD_120291908751_005
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.
EAM_Dynamo__MD_120291908751_005
DOI 10.25950/68defa36
https://doi.org/10.25950/68defa36
https://commons.datacite.org/doi.org/10.25950/68defa36
KIM Item TypeModel Driver
KIM API Version2.0
Simulator Potential Compatibility
LAMMPS : eam — full
Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.
LAMMPS : eam/alloy — full
Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.
LAMMPS : eam/fs — full
Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values.
Programming Language(s)
The programming languages used in the code and the percentage of the code written in each one.
97.57% C++
2.43% Shell
Previous Version EAM_Dynamo__MD_120291908751_004

Models using this Model Driver

EAM_Dynamo_AcklandBaconCalder_1997_Fe__MO_142799717516_005
EAM_Dynamo_AcklandMendelevSrolovitz_2004_FeP__MO_884343146310_005
EAM_Dynamo_AcklandTichyVitek_1987_Ag__MO_212700056563_005
EAM_Dynamo_AcklandTichyVitek_1987_Au__MO_104891429740_005
EAM_Dynamo_AcklandTichyVitek_1987_Cu__MO_179025990738_005
EAM_Dynamo_AcklandTichyVitek_1987_Ni__MO_977363131043_005
EAM_Dynamo_AcklandTichyVitek_1987v2_Ag__MO_055919219575_000
EAM_Dynamo_AcklandTichyVitek_1987v2_Cu__MO_762798677854_000
EAM_Dynamo_AcklandTichyVitek_1987v2_Ni__MO_769632475533_000
EAM_Dynamo_AcklandVitek_1990_Cu__MO_642748370624_000
EAM_Dynamo_AcklandWoodingBacon_1995v2_Zr__MO_398441626455_000
EAM_Dynamo_Ackland_1987_Au__MO_754413982908_000
EAM_Dynamo_Ackland_1992_Ti__MO_748534961139_005
EAM_Dynamo_Ackland_2003_W__MO_141627196590_005
EAM_Dynamo_AdamsFoilesWolfer_1989Universal6_Ag__MO_681640899874_000
EAM_Dynamo_AdamsFoilesWolfer_1989Universal6_Cu__MO_145873824897_000
EAM_Dynamo_AdamsFoilesWolfer_1989Universal6_Ni__MO_258836200237_000
EAM_Dynamo_AdamsFoilesWolfer_1989Universal6_Pd__MO_169076431435_000
EAM_Dynamo_AdamsFoilesWolfer_1989Universal6_Pt__MO_388062184209_000
EAM_Dynamo_AdamsFoilesWolfer_1989_Au__MO_087738844640_000
EAM_Dynamo_AgrawalMishraWard_2013_Be__MO_404563086984_000
EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_005
EAM_Dynamo_BelandLuOsetskiy_2016_CoNi__MO_871937946490_000
EAM_Dynamo_BelandTammMu_2017_FeNiCr__MO_715003088863_000
EAM_Dynamo_BonnyBakaevTerentyev_2017_WRe__MO_234187151804_000
EAM_Dynamo_BonnyCastinBullens_2013_FeW__MO_737567242631_000
EAM_Dynamo_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_000
EAM_Dynamo_BonnyGrigorevTerentyev_2014EAM1_WHHe__MO_292520929154_000
EAM_Dynamo_BonnyGrigorevTerentyev_2014EAM2_WHHe__MO_626183701337_000
EAM_Dynamo_BonnyPasianotCastin_2009_FeCuNi__MO_469343973171_005
EAM_Dynamo_BonnyPasianotMalerba_2009_FeNi__MO_267721408934_005
EAM_Dynamo_BonnyTerentyevPasianot_2011_FeNiCr__MO_677715648236_000
EAM_Dynamo_BorovikovMendelevKing_2016_CuZr__MO_097471813275_000
EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_005
EAM_Dynamo_ChamatiPapanicolaouMishin_2006_Fe__MO_960699513424_000
EAM_Dynamo_ChenFangLiu_2019_WTa__MO_645806019892_000
EAM_Dynamo_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_000
EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005
EAM_Dynamo_FarkasCaro_2018_FeNiCrCoCu__MO_803527979660_000
EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_000
EAM_Dynamo_FarkasJones_1996_NbTiAl__MO_042691367780_000
EAM_Dynamo_FellingerParkWilkins_2010_Nb__MO_102133002179_005
EAM_Dynamo_FischerSchmitzEich_2019_CuNi__MO_266134052596_000
EAM_Dynamo_FoilesBaskesDaw_1986Universal3_Ag__MO_626948998302_000
EAM_Dynamo_FoilesBaskesDaw_1986Universal3_Au__MO_559016907324_000
EAM_Dynamo_FoilesBaskesDaw_1986Universal3_Cu__MO_666348409573_004
EAM_Dynamo_FoilesBaskesDaw_1986Universal3_Ni__MO_580571659842_000
EAM_Dynamo_FoilesBaskesDaw_1986Universal3_Pd__MO_786012902615_000
EAM_Dynamo_FoilesBaskesDaw_1986Universal3_Pt__MO_757342646688_000
EAM_Dynamo_FoilesHoyt_2006_Ni__MO_776437554506_000
EAM_Dynamo_Foiles_1985_Cu__MO_831121933939_000
EAM_Dynamo_Foiles_1985_Ni__MO_010059867259_000
EAM_Dynamo_FortiniMendelevBuldyrev_2008_Ru__MO_114077951467_005
EAM_Dynamo_GolaPastewka_2018_CuAu__MO_426403318662_000
EAM_Dynamo_GrocholaRusso_2005_Au__MO_557267801129_000
EAM_Dynamo_HaleWongZimmerman_2008PairHybrid_PdAgH__MO_104806802344_005
EAM_Dynamo_HaleWongZimmerman_2008PairMorse_PdAgH__MO_108983864770_005
EAM_Dynamo_HanZepedaAckland_2003_V__MO_411020944797_000
EAM_Dynamo_HanZepedaAckland_2003_W__MO_286137913440_000
EAM_Dynamo_HepburnAckland_2008_FeC__MO_143977152728_005
EAM_Dynamo_HoytGarvinWebb_2003_PbCu__MO_119135752160_005
EAM_Dynamo_JacobsenNorskovPuska_1987_Al__MO_411692133366_000
EAM_Dynamo_LandaWynblattSiegel_2000_AlPb__MO_699137396381_005
EAM_Dynamo_LiSiegelAdams_2003_Ta__MO_103054252769_005
EAM_Dynamo_LiuAdams_1998_AlMg__MO_019873715786_000
EAM_Dynamo_LiuErcolessiAdams_2004_Al__MO_051157671505_000
EAM_Dynamo_LiuLiuBorucki_1999_AlCu__MO_020851069572_000
EAM_Dynamo_LiuOhotnickyAdams_1997_AlMg__MO_559870613549_000
EAM_Dynamo_MarinicaVentelonGilbert_2013EAM2_W__MO_204305659515_000
EAM_Dynamo_MarinicaVentelonGilbert_2013EAM3_W__MO_706622909913_000
EAM_Dynamo_MarinicaVentelonGilbert_2013EAM4__MO_046576227003_000
EAM_Dynamo_Marinica_2007_Fe__MO_466808877130_000
EAM_Dynamo_Marinica_2011_Fe__MO_255315407910_000
EAM_Dynamo_MasonNguyenManhBecquart_2017_W__MO_268730733493_000
EAM_Dynamo_MendelevAckland_2007_Zr__MO_537826574817_000
EAM_Dynamo_MendelevAckland_2007v3_Zr__MO_004835508849_000
EAM_Dynamo_MendelevAstaRahman_2009_AlMg__MO_658278549784_005
EAM_Dynamo_MendelevBorovikov_2020_FeNiCr__MO_922363340570_000
EAM_Dynamo_MendelevFangYe_2015_AlSm__MO_338600200739_000
EAM_Dynamo_MendelevHanSon_2007_VFe__MO_249706810527_005
EAM_Dynamo_MendelevHanSrolovitz_2003Potential2_Fe__MO_769582363439_005
EAM_Dynamo_MendelevHanSrolovitz_2003Potential5_Fe__MO_942420706858_005
EAM_Dynamo_MendelevHanSrolovitz_2003_Fe__MO_807997826449_000
EAM_Dynamo_MendelevKing_2013_Cu__MO_748636486270_005
EAM_Dynamo_MendelevKramerBecker_2008_Al__MO_106969701023_005
EAM_Dynamo_MendelevKramerBecker_2008_Cu__MO_945691923444_005
EAM_Dynamo_MendelevKramerHao_2012_NiZr__MO_149104665840_005
EAM_Dynamo_MendelevKramerHao_2012_Ni__MO_832600236922_005
EAM_Dynamo_MendelevKramerOtt_2009_CuZr__MO_600021860456_005
EAM_Dynamo_MendelevSordeletKramer_2007_CuZr__MO_120596890176_005
EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_005
EAM_Dynamo_MendelevSunZhang_2019_CuZr__MO_609260676108_000
EAM_Dynamo_MendelevUnderwoodAckland_2016pot1_Ti__MO_143373446649_000
EAM_Dynamo_MendelevUnderwoodAckland_2016pot3_Ti__MO_819959112190_000
EAM_Dynamo_MendelevUnderwoodAckland_2016pset2_Ti__MO_938747375043_000
EAM_Dynamo_Mendelev_2003_Fe__MO_546673549085_000
EAM_Dynamo_Mendelev_2007_Zr__MO_848899341753_000
EAM_Dynamo_Mendelev_2015_Na__MO_094065024556_000
EAM_Dynamo_Mendelev_2018_Tb__MO_522239651961_000
EAM_Dynamo_MishinFarkasMehl_1999_Al__MO_651801486679_005
EAM_Dynamo_MishinFarkasMehl_1999_Ni__MO_400591584784_005
EAM_Dynamo_MishinMehlPapaconstantopoulos_2001_Cu__MO_346334655118_005
EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_005
EAM_Dynamo_Mishin_2004_NiAl__MO_101214310689_005
EAM_Dynamo_NicholAckland_2016_Na__MO_048172193005_000
EAM_Dynamo_NicholAckland_2016v2_Cs__MO_144828415103_000
EAM_Dynamo_NicholAckland_2016v2_Rb__MO_874930365376_000
EAM_Dynamo_NormanStarikovStegailov_2012_Au__MO_592431957881_000
EAM_Dynamo_OBrienBarrPrice_2018_PtAu__MO_946831081299_000
EAM_Dynamo_Olsson_2009_Fe__MO_024705128470_000
EAM_Dynamo_Olsson_2009_V__MO_944449444863_000
EAM_Dynamo_Olsson_2009_W__MO_670013535154_000
EAM_Dynamo_Olsson_2010_Au__MO_228280943430_000
EAM_Dynamo_OnatDurukanoglu_2014_CuNi__MO_592013496703_005
EAM_Dynamo_PanBorovikovMendelev_2108_AgNi__MO_222110751402_000
EAM_Dynamo_PunMishin_2009_NiAl__MO_751354403791_005
EAM_Dynamo_PunMishin_2012_Co__MO_885079680379_005
EAM_Dynamo_PunYamakovMishin_2013_AlCo__MO_678952612413_000
EAM_Dynamo_PunYamakovMishin_2013_NiAlCo__MO_826591359508_000
EAM_Dynamo_PunYamakovMishin_2015_NiCo__MO_010613863288_000
EAM_Dynamo_Pun_2017_Au__MO_188701096956_000
EAM_Dynamo_RaveloGermannGuerrero_2013Ta1_Ta__MO_816821594689_000
EAM_Dynamo_RaveloGermannGuerrero_2013Ta2_Ta__MO_330376344314_000
EAM_Dynamo_SamolyukBelandStocks_2016_NiPd__MO_532072268679_000
EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000
EAM_Dynamo_SetyawanGaoKurtz_2018_ReW__MO_680820064987_000
EAM_Dynamo_SmirnovaKuskinStarikov_2013_UMoXe__MO_679329885632_005
EAM_Dynamo_SmirnovaStarikovStegailov_2012_U__MO_649864794085_000
EAM_Dynamo_SongMendelev_2021_AlSm__MO_722733117926_000
EAM_Dynamo_StollerTammBeland_2016_Ni__MO_103383163946_000
EAM_Dynamo_SturgeonLaird_2000_Al__MO_120808805541_005
EAM_Dynamo_SunMendelevBecker_2006_Mg__MO_848345414202_005
EAM_Dynamo_SunZhangMendelev_2022_Fe__MO_044341472608_000
EAM_Dynamo_TehranchiCurtin_2010_NiH__MO_535504325462_003
EAM_Dynamo_VailheFarkas_1997_CoAl__MO_284963179498_005
EAM_Dynamo_WangZhuXiang_2018pot2_Pb__MO_961101070310_000
EAM_Dynamo_Wen_2021_FeH__MO_634187028437_000
EAM_Dynamo_WilliamsMishinHamilton_2006_Ag__MO_131620013077_005
EAM_Dynamo_WilliamsMishinHamilton_2006_CuAg__MO_128703483589_005
EAM_Dynamo_WilsonMendelev_2015_NiZr__MO_306032198193_000
EAM_Dynamo_WilsonMendelev_2016_Mg__MO_574574915905_000
EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005
EAM_Dynamo_WuTrinkle_2009_CuAg__MO_270337113239_005
EAM_Dynamo_Zhakhovsky_2009_Al__MO_519613893196_000
EAM_Dynamo_Zhakhovsky_2009_Au__MO_173248269481_000
EAM_Dynamo_ZhangAshcraftMendelev_2016_NiNb__MO_047308317761_000
EAM_Dynamo_ZhouBarteltSills_2021_PdHHe__MO_865505436319_000
EAM_Dynamo_ZhouFosterSills_2018_FeNiCr__MO_036303866285_000
EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Ag__MO_505250810900_000
EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Al__MO_060567868558_000
EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Au__MO_684444719999_000
EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Co__MO_247800397145_000
EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_CuAgAu__MO_318213562153_000
EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_CuTa__MO_950828638160_000
EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Cu__MO_759493141826_000
EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Fe__MO_681088298208_000
EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Mg__MO_894868634445_000
EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Mo__MO_230319944007_000
EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Ni__MO_593762436933_000
EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Pb__MO_988703794028_000
EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Pd__MO_993644691224_000
EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Pt__MO_601539325066_000
EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Ta__MO_568033730744_000
EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Ti__MO_101966451181_000
EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_W__MO_914556822329_000
EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Zr__MO_380166217430_000
EAM_Dynamo_ZhouJohnsonWadley_2004_Ag__MO_947112899505_005
EAM_Dynamo_ZhouJohnsonWadley_2004_Al__MO_131650261510_005
EAM_Dynamo_ZhouJohnsonWadley_2004_Au__MO_468407568810_005
EAM_Dynamo_ZhouJohnsonWadley_2004_Co__MO_924630542818_005
EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000
EAM_Dynamo_ZhouJohnsonWadley_2004_CuTa__MO_547744193826_000
EAM_Dynamo_ZhouJohnsonWadley_2004_Cu__MO_127245782811_005
EAM_Dynamo_ZhouJohnsonWadley_2004_Fe__MO_650279905230_005
EAM_Dynamo_ZhouJohnsonWadley_2004_Mg__MO_137404467969_005
EAM_Dynamo_ZhouJohnsonWadley_2004_Mo__MO_271256517527_005
EAM_Dynamo_ZhouJohnsonWadley_2004_Ni__MO_110256178378_005
EAM_Dynamo_ZhouJohnsonWadley_2004_Pb__MO_116920074573_005
EAM_Dynamo_ZhouJohnsonWadley_2004_Ta__MO_130046220009_005
EAM_Dynamo_ZhouJohnsonWadley_2004_Ti__MO_723456820410_005
EAM_Dynamo_ZhouJohnsonWadley_2004_W__MO_524392058194_005
EAM_Dynamo_ZhouJohnsonWadley_2004_Zr__MO_103270551167_005
EAM_Dynamo_ZhouWadleyJohnson_2001_Al__MO_049243498555_000
EAM_Dynamo_ZhouWadleyJohnson_2001_Cu__MO_380822813353_000
EAM_Dynamo_ZhouWadleyJohnson_2001_Pt__MO_102190350384_005
EAM_Dynamo_ZhouWadleyJohnson_2001_W__MO_621445647666_000
EAM_Dynamo_ZhouZimmermanWong_2008_PdH__MO_114797992931_000
EAM_Dynamo_ZopeMishin_2003_Al__MO_664470114311_005
EAM_Dynamo_ZopeMishin_2003_TiAl__MO_117656786760_005


EAM_Dynamo__MD_120291908751_005.txz Tar+XZ Linux and OS X archive
EAM_Dynamo__MD_120291908751_005.zip Zip Windows archive
Wiki is ready to accept new content.

Login to edit Wiki content