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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.
Contributor Ryan
Maintainer Ryan
Author Ryan S. Elliott
Publication Year 2018
Source Citations
A citation to primary published work(s) that describe this KIM Item.

Foiles SM, Baskes MI, Daw MS (1986) Embedded-atom-method functions for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, and their alloys. Phys Rev B 33(12):7983–7991. doi:10.1103/PhysRevB.33.7983

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

Item Citation Click here to download a citation in BibTeX format.
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://search.datacite.org/works/10.25950/68defa36
KIM Item TypeModel Driver
KIM API Version2.0
Simulator Potential Compatibility
LAMMPS — eam — full
To facilitate auto-detection of table file type, all floating point values 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
To facilitate auto-detection of table file type, all floating point values 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
To facilitate auto-detection of table file type, all floating point values 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

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EAM_Dynamo_AcklandTichyVitek_1987v2_Cu__MO_762798677854_000
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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
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EAM_Dynamo_AdamsFoilesWolfer_1989Universal6_Pt__MO_388062184209_000
EAM_Dynamo_AdamsFoilesWolfer_1989_Au__MO_087738844640_000
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EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_005
EAM_Dynamo_ChamatiPapanicolaouMishin_2006_Fe__MO_960699513424_000
EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005
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EAM_Dynamo_FellingerParkWilkins_2010_Nb__MO_102133002179_005
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EAM_Dynamo_FoilesBaskesDaw_1986Universal3_Pt__MO_757342646688_000
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EAM_Dynamo_Foiles_1985_Ni__MO_010059867259_000
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EAM_Dynamo_HanZepedaAckland_2003_V__MO_411020944797_000
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EAM_Dynamo_HepburnAckland_2008_FeC__MO_143977152728_005
EAM_Dynamo_HoytGarvinWebb_2003_PbCu__MO_119135752160_005
EAM_Dynamo_JacobsenNorskovPuska_1987_Al__MO_411692133366_000
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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
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EAM_Dynamo_MendelevAckland_2007_Zr__MO_537826574817_000
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EAM_Dynamo_MendelevAstaRahman_2009_AlMg__MO_658278549784_005
EAM_Dynamo_MendelevFangYe_2015_AlSm__MO_338600200739_000
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EAM_Dynamo_NicholAckland_2016_Na__MO_048172193005_000
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EAM_Dynamo_PunMishin_2009_NiAl__MO_751354403791_005
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EAM_Dynamo_PunYamakovMishin_2013_AlCo__MO_678952612413_000
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EAM_Dynamo_RaveloGermannGuerrero_2013Ta1_Ta__MO_816821594689_000
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EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000
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EAM_Dynamo_TehranchiCurtin_2010_NiH__MO_535504325462_003
EAM_Dynamo_VailheFarkas_1997_CoAl__MO_284963179498_005
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EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Ag__MO_505250810900_000
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EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Co__MO_247800397145_000
EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_CuTa__MO_950828638160_000
EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Cu__MO_759493141826_000
EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Fe__MO_681088298208_000
EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Mg__MO_894868634445_000
EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Mo__MO_230319944007_000
EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Ni__MO_593762436933_000
EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Pb__MO_988703794028_000
EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Pd__MO_993644691224_000
EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Pt__MO_601539325066_000
EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Ta__MO_568033730744_000
EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Ti__MO_101966451181_000
EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_W__MO_914556822329_000
EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Zr__MO_380166217430_000
EAM_Dynamo_ZhouWadleyJohnson_2001_Al__MO_049243498555_000
EAM_Dynamo_ZhouWadleyJohnson_2001_CuTa__MO_547744193826_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
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