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EAM_Dynamo__MD_120291908751_004

Title
A single sentence description.
EAM Model Driver with Hermite cubic spline interpolation
Description EAM Model Driver which reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for the Embedded-Atom Method (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.

This Model Driver complies with the KIM API interface standard, using any NBC and iterator or locator mode, publishes its parameters, and supports optional computation of `energy', `forces', `particleEnergy', `process_dEdr', and `process_d2Edr2'. Its initialization routine takes a KIM API object pointer, a pointer to a two-dimensional character array (each row of which contains the full path to a parameter file) of the form a[b][c], a pointer to the value of c, and a pointer to the value of b. When multiple funcfl files are used to define a multispecies Model, the driver expects b > 1. In all other cases, it expects b = 1, and the format of the provided table file is determined based on its contents.
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Contributor Ryan
Maintainer Ryan
Author Ryan S. Elliott
Publication Year 2018
Item Citation Click here to download this citation in BibTeX format.
Funding Not available
Short KIM ID
The unique KIM identifier code.
MD_120291908751_004
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_004
Citable Link https://openkim.org/cite/MD_120291908751_004
KIM Item TypeModel Driver
KIM API Version1.6
Simulator Potential Compatibility
LAMMPS : — 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 : — 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 : — 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.
96.90% C++
3.10% Shell
Previous Version EAM_Dynamo__MD_120291908751_003

Models using this Model Driver

EAM_Angelo_Moody_Baskes_modified_by_Tehranchi_Curtin_Song_Ni_H__MO_535504325462_002
EAM_Dynamo_Ackland_Bacon_Fe__MO_142799717516_004
EAM_Dynamo_Ackland_Mendelev_FeP__MO_884343146310_004
EAM_Dynamo_Ackland_Ti__MO_748534961139_004
EAM_Dynamo_Ackland_Tichy_Ag__MO_212700056563_004
EAM_Dynamo_Ackland_Tichy_Au__MO_104891429740_004
EAM_Dynamo_Ackland_Tichy_Cu__MO_179025990738_004
EAM_Dynamo_Ackland_Tichy_Ni__MO_977363131043_004
EAM_Dynamo_Ackland_W__MO_141627196590_004
EAM_Dynamo_Angelo_Moody_NiAlH__MO_418978237058_004
EAM_Dynamo_Bonny_Pasianot_FeCuNi__MO_469343973171_004
EAM_Dynamo_Bonny_Pasianot_FeNi__MO_267721408934_004
EAM_Dynamo_Cai_Ye_AlCu__MO_942551040047_004
EAM_Dynamo_Ercolessi_Adams_Al__MO_123629422045_004
EAM_Dynamo_Fellinger_Park_Nb__MO_102133002179_004
EAM_Dynamo_Foiles_Baskes_Universal3_Cu__MO_666348409573_003
EAM_Dynamo_Fortini_Mendelev_Ru__MO_114077951467_004
EAM_Dynamo_Hale_Wong_pairHybrid_PdAgH__MO_104806802344_004
EAM_Dynamo_Hale_Wong_pairMorse_PdAgH__MO_108983864770_004
EAM_Dynamo_Hepburn_Ackland_FeC__MO_143977152728_004
EAM_Dynamo_Hoyt_Garvin_PbCu__MO_119135752160_004
EAM_Dynamo_Landa_Wynblatt_AlPb__MO_699137396381_004
EAM_Dynamo_Li_Siegel_Ta__MO_103054252769_004
EAM_Dynamo_Mendelev_Asta_AlMg__MO_658278549784_004
EAM_Dynamo_Mendelev_Han_Fe_2__MO_769582363439_004
EAM_Dynamo_Mendelev_Han_Fe_5__MO_942420706858_004
EAM_Dynamo_Mendelev_Han_VFe__MO_249706810527_004
EAM_Dynamo_Mendelev_King_Cu__MO_748636486270_004
EAM_Dynamo_Mendelev_Kramer_Al__MO_106969701023_004
EAM_Dynamo_Mendelev_Kramer_CuZr__MO_600021860456_004
EAM_Dynamo_Mendelev_Kramer_Cu__MO_945691923444_004
EAM_Dynamo_Mendelev_NiZr__MO_149104665840_004
EAM_Dynamo_Mendelev_Ni__MO_832600236922_004
EAM_Dynamo_Mendelev_Sordelet_CuZr__MO_120596890176_004
EAM_Dynamo_Mendelev_Srolovitz_AlFe__MO_577453891941_004
EAM_Dynamo_Mishin_Farkas_Al__MO_651801486679_004
EAM_Dynamo_Mishin_Farkas_Ni__MO_400591584784_004
EAM_Dynamo_Mishin_Mehl_Cu__MO_346334655118_004
EAM_Dynamo_Mishin_Mehl_NiAl__MO_109933561507_004
EAM_Dynamo_Mishin_NiAl__MO_101214310689_004
EAM_Dynamo_Onat_Durukanoglu_CuNi__MO_592013496703_004
EAM_Dynamo_PurjaPun_Mishin_Co__MO_885079680379_004
EAM_Dynamo_PurjaPun_Mishin_NiAl__MO_751354403791_004
EAM_Dynamo_Smirnova_UMoXe__MO_679329885632_004
EAM_Dynamo_Sturgeon_Laird_Al__MO_120808805541_004
EAM_Dynamo_Sun_Mendelev_Mg__MO_848345414202_004
EAM_Dynamo_Vailhe_Farkas_CoAl__MO_284963179498_004
EAM_Dynamo_Williams_Mishin_Ag__MO_131620013077_004
EAM_Dynamo_Williams_Mishin_CuAg__MO_128703483589_004
EAM_Dynamo_Winey_Kubota_Al__MO_149316865608_004
EAM_Dynamo_Wu_Trinkle_CuAg__MO_270337113239_004
EAM_Dynamo_Zhou_Johnson_Ag__MO_947112899505_004
EAM_Dynamo_Zhou_Johnson_Al__MO_131650261510_004
EAM_Dynamo_Zhou_Johnson_Au__MO_468407568810_004
EAM_Dynamo_Zhou_Johnson_Co__MO_924630542818_004
EAM_Dynamo_Zhou_Johnson_Cu__MO_127245782811_004
EAM_Dynamo_Zhou_Johnson_Fe__MO_650279905230_004
EAM_Dynamo_Zhou_Johnson_Mg__MO_137404467969_004
EAM_Dynamo_Zhou_Johnson_Mo__MO_271256517527_004
EAM_Dynamo_Zhou_Johnson_Ni__MO_110256178378_004
EAM_Dynamo_Zhou_Johnson_Pb__MO_116920074573_004
EAM_Dynamo_Zhou_Johnson_Pt__MO_102190350384_004
EAM_Dynamo_Zhou_Johnson_Ta__MO_130046220009_004
EAM_Dynamo_Zhou_Johnson_Ti__MO_723456820410_004
EAM_Dynamo_Zhou_Johnson_W__MO_524392058194_004
EAM_Dynamo_Zhou_Johnson_Zr__MO_103270551167_004
EAM_Dynamo_Zope_Mishin_Al__MO_664470114311_004
EAM_Dynamo_Zope_Mishin_TiAl__MO_117656786760_004


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2020-06-16T13:42:47.758485 karls
2020-06-13T18:35:34.515166 karls