{ "contributor-id" "b645a915-d1fa-4155-a3da-65469f990011" "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." "developer" [ "0bd1b457-8e6a-46e9-8daf-b7388550ec15" "05936d64-2312-402a-9873-5b6799e9f6db" "7126cfb2-333b-4d07-b33e-a00a5523fb0e" "72b3a58d-370e-4c01-8316-e6d9de0eb361" ] "doi" "10.25950/68defa36" "domain" "openkim.org" "executables" [ "CreateDispatch.sh" ] "extended-id" "EAM_Dynamo__MD_120291908751_005" "kim-api-version" "2.0" "maintainer-id" "b645a915-d1fa-4155-a3da-65469f990011" "publication-year" "2018" "simulator-potential-compatibility" [ { "compatibility" "full" "compatibility-notes" "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." "simulator-potential" "eam" "simulator-name" "LAMMPS" } { "compatibility" "full" "compatibility-notes" "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." "simulator-potential" "eam/alloy" "simulator-name" "LAMMPS" } { "compatibility" "full" "compatibility-notes" "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." "simulator-potential" "eam/fs" "simulator-name" "LAMMPS" } ] "source-citations" [ { "author" "Foiles, S. M. and Baskes, M. I. and Daw, M. S." "doi" "10.1103/PhysRevB.33.7983" "issue" "12" "journal" "Phys. Rev. B" "pages" "7983--7991" "publisher" "American Physical Society" "recordkey" "MD_120291908751_005a" "recordtype" "article" "title" "Embedded-atom-method functions for the fcc metals {Cu}, {Ag}, {Au}, {Ni}, {Pd}, {Pt}, and their alloys" "volume" "33" "year" "1986" } { "author" "S. Plimpton" "doi" "10.1006/jcph.1995.1039" "journal" "Journal of Computational Physics" "number" "1" "pages" "1--19" "recordkey" "MD_120291908751_005b" "recordtype" "article" "title" "Fast Parallel Algorithms for Short-Range Molecular Dynamics" "volume" "117" "year" "1995" } ] "title" "EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005" }