guard better against 32-bit overflows for reax/c lists (2580ca78) · Commits · 郑智淋 / lammps

src/USER-REAXC/pair_reaxc.cpp

+3 −1

Original line number	Diff line number	Diff line
		@@ -468,9 +468,11 @@ void PairReaxC::setup( )
		write_reax_atoms();

		int num_nbrs = estimate_reax_lists();
		if (num_nbrs < 0)
		error->all(FLERR,"Too many neighbors for pair style reax/c");
		if(!Make_List(system->total_cap, num_nbrs, TYP_FAR_NEIGHBOR,
		lists+FAR_NBRS))
		error->one(FLERR,"Pair reax/c problem in far neighbor list");
		error->all(FLERR,"Pair reax/c problem in far neighbor list");
		(lists+FAR_NBRS)->error_ptr=error;

		write_reax_lists();

src/USER-REAXC/reaxc_list.cpp

+7 −7

Original line number	Diff line number	Diff line
		@@ -48,44 +48,44 @@ int Make_List(int n, int num_intrs, int type, reax_list *l )
		switch(l->type) {
		case TYP_VOID:
		if (l->select.v) sfree(l->error_ptr, l->select.v, "list:v");
		l->select.v = (void) smalloc(l->error_ptr, l->num_intrs sizeof(void*), "list:v");
		l->select.v = (void) smalloc(l->error_ptr, (rc_bigint) num_intrs sizeof(void*), "list:v");
		break;

		case TYP_THREE_BODY:
		if (l->select.three_body_list) sfree(l->error_ptr, l->select.three_body_list,"list:three_bodies");
		l->select.three_body_list = (three_body_interaction_data*)
		smalloc(l->error_ptr, l->num_intrs * sizeof(three_body_interaction_data),
		smalloc(l->error_ptr, (rc_bigint) num_intrs * sizeof(three_body_interaction_data),
		"list:three_bodies");
		break;

		case TYP_BOND:
		if (l->select.bond_list) sfree(l->error_ptr, l->select.bond_list,"list:bonds");
		l->select.bond_list = (bond_data*)
		smalloc(l->error_ptr, l->num_intrs * sizeof(bond_data), "list:bonds");
		smalloc(l->error_ptr, (rc_bigint) num_intrs * sizeof(bond_data), "list:bonds");
		break;

		case TYP_DBO:
		if (l->select.dbo_list) sfree(l->error_ptr, l->select.dbo_list,"list:dbonds");
		l->select.dbo_list = (dbond_data*)
		smalloc(l->error_ptr, l->num_intrs * sizeof(dbond_data), "list:dbonds");
		smalloc(l->error_ptr, (rc_bigint) num_intrs * sizeof(dbond_data), "list:dbonds");
		break;

		case TYP_DDELTA:
		if (l->select.dDelta_list) sfree(l->error_ptr, l->select.dDelta_list,"list:dDeltas");
		l->select.dDelta_list = (dDelta_data*)
		smalloc(l->error_ptr, l->num_intrs * sizeof(dDelta_data), "list:dDeltas");
		smalloc(l->error_ptr, (rc_bigint) num_intrs * sizeof(dDelta_data), "list:dDeltas");
		break;

		case TYP_FAR_NEIGHBOR:
		if (l->select.far_nbr_list) sfree(l->error_ptr, l->select.far_nbr_list,"list:far_nbrs");
		l->select.far_nbr_list = (far_neighbor_data*)
		smalloc(l->error_ptr, l->num_intrs * sizeof(far_neighbor_data), "list:far_nbrs");
		smalloc(l->error_ptr, (rc_bigint) num_intrs * sizeof(far_neighbor_data), "list:far_nbrs");
		break;

		case TYP_HBOND:
		if (l->select.hbond_list) sfree(l->error_ptr, l->select.hbond_list,"list:hbonds");
		l->select.hbond_list = (hbond_data*)
		smalloc(l->error_ptr, l->num_intrs * sizeof(hbond_data), "list:hbonds");
		smalloc(l->error_ptr, (rc_bigint) num_intrs * sizeof(hbond_data), "list:hbonds");
		break;

		default:

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