{ "contributor-id" "5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6" "description" "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis Sinclair setfl' table files for 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, except that (1) it uses quintic clamped splines instead of cubic Hermite splines and (2) rather than perform linear extrapolation in the event that the embedding density is outside of the interpolative regime tabulated in the parameter file for the relevant species, this implementation returns an error message and exits." "developer" [ "5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6" "360c0aed-48ce-45f6-ba13-337f12a531e8" "b645a915-d1fa-4155-a3da-65469f990011" "f024c683-cd56-4c2a-834f-f3c1b97c73d6" ] "doi" "10.25950/e2624a7b" "domain" "openkim.org" "executables" [ "CreateDispatch.sh" ] "extended-id" "EAM_QuinticClampedSpline__MD_532469991695_003" "kim-api-version" "2.0" "maintainer-id" "5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6" "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" "M Wen and S M Whalen and R S Elliott and E B Tadmor" "doi" "10.1088/0965-0393/23/7/074008" "journal" "Modelling and Simulation in Materials Science and Engineering" "number" "7" "pages" "074008" "recordkey" "MD_532469991695_003a" "recordtype" "article" "title" "Interpolation effects in tabulated interatomic potentials" "volume" "23" "year" "2015" } ] "title" "EAM Model Driver for tabulated potentials with clamped quintic spline interpolation v003" }