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safer handling of memory management for lists in reax/c

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This commit is contained in:
Axel Kohlmeyer
2017-07-18 07:37:14 -04:00
parent 358915d16e
commit 4ad9528999
2 changed files with 19 additions and 0 deletions
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1
src/USER-REAXC/pair_reaxc.cpp
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@ -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 *)

18
src/USER-REAXC/reaxc_list.cpp
View File

@ -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: