diff --git a/src/USER-REAXC/pair_reaxc.cpp b/src/USER-REAXC/pair_reaxc.cpp index 0f4bd49cc855c7e78cc4cd69b3c66b69964b572f..7c135463add0c68cc3a7fb2a036a601bf75c7928 100644 --- a/src/USER-REAXC/pair_reaxc.cpp +++ b/src/USER-REAXC/pair_reaxc.cpp @@ -697,7 +697,7 @@ int PairReaxC::write_reax_lists() int itr_i, itr_j, i, j; int num_nbrs; int *ilist, *jlist, *numneigh, **firstneigh; - double d_sqr; + double d_sqr, cutoff_sqr; rvec dvec; double *dist, **x; reax_list *far_nbrs; @@ -712,6 +712,7 @@ int PairReaxC::write_reax_lists() far_list = far_nbrs->select.far_nbr_list; num_nbrs = 0; + int inum = list->inum; dist = (double*) calloc( system->N, sizeof(double) ); int numall = list->inum + list->gnum; @@ -721,12 +722,17 @@ int PairReaxC::write_reax_lists() jlist = firstneigh[i]; Set_Start_Index( i, num_nbrs, far_nbrs ); + if (i < inum) + cutoff_sqr = control->nonb_cut*control->nonb_cut; + else + cutoff_sqr = control->bond_cut*control->bond_cut; + for( itr_j = 0; itr_j < numneigh[i]; ++itr_j ){ j = jlist[itr_j]; j &= NEIGHMASK; get_distance( x[j], x[i], &d_sqr, &dvec ); - if( d_sqr <= (control->nonb_cut*control->nonb_cut) ){ + if( d_sqr <= (cutoff_sqr) ){ dist[j] = sqrt( d_sqr ); set_far_nbr( &far_list[num_nbrs], j, dist[j], dvec ); ++num_nbrs;