diff --git a/PuReMD/src/forces.c b/PuReMD/src/forces.c index 086717f823119af0ecfaf4e92bbd24079b1341fc..4ebaf6512edd534ca8bc1bd7cbd8a38579c4f849 100644 --- a/PuReMD/src/forces.c +++ b/PuReMD/src/forces.c @@ -972,6 +972,7 @@ static void Init_Bond_Half( reax_system *system, control_params *control, int btop_i, num_bonds, num_hbonds; int ihb, jhb, ihb_top; int local; + real cutoff; reax_list *far_nbrs, *bonds, *hbonds; single_body_parameters *sbp_i, *sbp_j; two_body_parameters *twbp; @@ -1011,10 +1012,12 @@ static void Init_Bond_Half( reax_system *system, control_params *control, if ( i < system->n ) { local = 1; + cutoff = control->nonb_cut; } else { local = 0; + cutoff = control->bond_cut; } ihb = -1; @@ -1044,7 +1047,7 @@ static void Init_Bond_Half( reax_system *system, control_params *control, j = far_nbrs->far_nbr_list.nbr[pj]; atom_j = &system->my_atoms[j]; - if ( far_nbrs->far_nbr_list.d[pj] <= control->bond_cut ) + if ( far_nbrs->far_nbr_list.d[pj] <= cutoff ) { type_j = atom_j->type; sbp_j = &system->reax_param.sbp[type_j]; @@ -1142,6 +1145,7 @@ static void Init_Bond_Full( reax_system *system, control_params *control, int btop_i, num_bonds, num_hbonds; int ihb, jhb, ihb_top; int local; + real cutoff; reax_list *far_nbrs, *bonds, *hbonds; single_body_parameters *sbp_i, *sbp_j; two_body_parameters *twbp; @@ -1180,10 +1184,12 @@ static void Init_Bond_Full( reax_system *system, control_params *control, if ( i < system->n ) { local = 1; + cutoff = control->nonb_cut; } else { local = 0; + cutoff = control->bond_cut; } ihb = -1; @@ -1211,7 +1217,7 @@ static void Init_Bond_Full( reax_system *system, control_params *control, j = far_nbrs->far_nbr_list.nbr[pj]; atom_j = &system->my_atoms[j]; - if ( far_nbrs->far_nbr_list.d[pj] <= control->bond_cut ) + if ( far_nbrs->far_nbr_list.d[pj] <= cutoff ) { type_j = atom_j->type; sbp_j = &system->reax_param.sbp[type_j];