From 90384371c095ab8df14cf18f48a7af4afea4e232 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 27 Sep 2022 20:55:45 -0400 Subject: [PATCH] this is redundant, since we set one_coeff and thus * * is required --- src/KIM/pair_kim.cpp | 16 ++-------------- 1 file changed, 2 insertions(+), 14 deletions(-) diff --git a/src/KIM/pair_kim.cpp b/src/KIM/pair_kim.cpp index bc4e9faec8..3d5a730ab5 100644 --- a/src/KIM/pair_kim.cpp +++ b/src/KIM/pair_kim.cpp @@ -355,18 +355,6 @@ void PairKIM::coeff(int narg, char **arg) if (narg < 2 + atom->ntypes) error->all(FLERR,"Incorrect args for pair coefficients"); - // insure I,J args are * * - - const std::string arg_0_str(arg[0]); - const std::string arg_1_str(arg[1]); - if ((arg_0_str != "*") || (arg_1_str != "*")) - error->all(FLERR,"Incorrect args for pair coefficients.\nThe first two arguments of " - "pair_coeff command must be * * to span all LAMMPS atom types"); - - int ilo,ihi,jlo,jhi; - utils::bounds(FLERR,arg_0_str,1,atom->ntypes,ilo,ihi,error); - utils::bounds(FLERR,arg_1_str,1,atom->ntypes,jlo,jhi,error); - // read args that map atom species to KIM elements // lmps_map_species_to_unique[i] = // which element the Ith atom type is @@ -398,8 +386,8 @@ void PairKIM::coeff(int narg, char **arg) } int count = 0; - for (int i = ilo; i <= ihi; i++) { - for (int j = MAX(jlo,i); j <= jhi; j++) { + for (int i = 1; i <= atom->ntypes; i++) { + for (int j = i; j <= atom->ntypes; j++) { if (lmps_map_species_to_unique[i] >= 0 && lmps_map_species_to_unique[j] >= 0) { setflag[i][j] = 1;