Improve performance of pair_reaxc, this change is safe because the non-bonded... (c3aa705d) · Commits · 郑智淋 / lammps

src/USER-REAXC/pair_reaxc.cpp

+8 −2

Original line number	Diff line number	Diff line
		@@ -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;