safer handling of memory management for lists in reax/c (4ad95289) · Commits · 郑智淋 / lammps

src/USER-REAXC/pair_reaxc.cpp

+1 −0

Original line number	Diff line number	Diff line
		@@ -84,6 +84,7 @@ PairReaxC::PairReaxC(LAMMPS *lmp) : Pair(lmp)
		memory->smalloc(sizeof(storage),"reax:storage");
		lists = (reax_list *)
		memory->smalloc(LIST_N * sizeof(reax_list),"reax:lists");
		memset(lists,0,LIST_N * sizeof(reax_list));
		out_control = (output_controls *)
		memory->smalloc(sizeof(output_controls),"reax:out_control");
		mpi_data = (mpi_datatypes *)

src/USER-REAXC/reaxc_list.cpp

+18 −0

Original line number	Diff line number	Diff line
		@@ -36,6 +36,8 @@ int Make_List(int n, int num_intrs, int type, reax_list *l, MPI_Comm comm)
		l->n = n;
		l->num_intrs = num_intrs;

		if (l->index) sfree(l->index, "list:index");
		if (l->end_index) sfree(l->index, "list:end_index");
		l->index = (int) smalloc( n sizeof(int), "list:index", comm );
		l->end_index = (int) smalloc( n sizeof(int), "list:end_index", comm );

		@@ -43,36 +45,43 @@ int Make_List(int n, int num_intrs, int type, reax_list *l, MPI_Comm comm)

		switch(l->type) {
		case TYP_VOID:
		if (l->select.v) sfree(l->select.v, "list:v");
		l->select.v = (void) smalloc(l->num_intrs sizeof(void*), "list:v", comm);
		break;

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

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

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

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

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

		case TYP_HBOND:
		if (l->select.hbond_list) sfree(l->select.hbond_list,"list:hbonds");
		l->select.hbond_list = (hbond_data*)
		smalloc( l->num_intrs * sizeof(hbond_data), "list:hbonds", comm );
		break;
		@@ -94,28 +103,37 @@ void Delete_List( reax_list *l, MPI_Comm comm )

		sfree( l->index, "list:index" );
		sfree( l->end_index, "list:end_index" );
		l->index = NULL;
		l->end_index = NULL;

		switch(l->type) {
		case TYP_VOID:
		sfree( l->select.v, "list:v" );
		l->select.v = NULL;
		break;
		case TYP_HBOND:
		sfree( l->select.hbond_list, "list:hbonds" );
		l->select.hbond_list = NULL;
		break;
		case TYP_FAR_NEIGHBOR:
		sfree( l->select.far_nbr_list, "list:far_nbrs" );
		l->select.far_nbr_list = NULL;
		break;
		case TYP_BOND:
		sfree( l->select.bond_list, "list:bonds" );
		l->select.bond_list = NULL;
		break;
		case TYP_DBO:
		sfree( l->select.dbo_list, "list:dbos" );
		l->select.dbo_list = NULL;
		break;
		case TYP_DDELTA:
		sfree( l->select.dDelta_list, "list:dDeltas" );
		l->select.dDelta_list = NULL;
		break;
		case TYP_THREE_BODY:
		sfree( l->select.three_body_list, "list:three_bodies" );
		l->select.three_body_list = NULL;
		break;

		default:

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