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this is redundant, since we set one_coeff and thus * * is required

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Axel Kohlmeyer
2022-09-27 20:55:45 -04:00
parent 7fe9d087db
commit 90384371c0
1 changed files with 2 additions and 14 deletions
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16
src/KIM/pair_kim.cpp
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@ -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;