void Validate_Lists( reax_system *system, storage *workspace, reax_list **lists,
int step, int n, int N, int numH, MPI_Comm comm )
{
int i, comp, Hindex;
reax_list *bonds, *hbonds;
reallocate_data *realloc;
realloc = &(workspace->realloc);
/* bond list */
if( N > 0 ) {
bonds = *lists + BONDS;
for( i = 0; i < N; ++i ) {
// if( i < n ) - we need to update ghost estimates for delayed nbrings
system->my_atoms[i].num_bonds = MAX(Num_Entries(i,bonds)*2, MIN_BONDS);
//if( End_Index(i, bonds) >= Start_Index(i+1, bonds)-2 )
//workspace->realloc.bonds = 1;
if( i < N-1 )
comp = Start_Index(i+1, bonds);
else comp = bonds->num_intrs;
if( End_Index(i, bonds) > comp ) {
fprintf( stderr, "step%d-bondchk failed: i=%d end(i)=%d str(i+1)=%d\n",
step, i, End_Index(i,bonds), comp );
MPI_Abort( comm, INSUFFICIENT_MEMORY );
}
}
}
/* hbonds list */
if( numH > 0 ) {
hbonds = *lists + HBONDS;
for( i = 0; i < n; ++i ) {
Hindex = system->my_atoms[i].Hindex;
if( Hindex > -1 ) {
system->my_atoms[i].num_hbonds =
(int)(MAX( Num_Entries(Hindex, hbonds)*SAFER_ZONE, MIN_HBONDS ));
//if( Num_Entries(i, hbonds) >=
//(Start_Index(i+1,hbonds)-Start_Index(i,hbonds))*0.90/*DANGER_ZONE*/){
// workspace->realloc.hbonds = 1;
if( Hindex < numH-1 )
comp = Start_Index(Hindex+1, hbonds);
else comp = hbonds->num_intrs;
if( End_Index(Hindex, hbonds) > comp ) {
fprintf(stderr,"step%d-hbondchk failed: H=%d end(H)=%d str(H+1)=%d\n",
step, Hindex, End_Index(Hindex,hbonds), comp );
MPI_Abort( comm, INSUFFICIENT_MEMORY );
}
}
}
}
}
void Validate_Lists(static_storage *workspace, list **lists, int step, int n,
int Hmax, int Htop, int num_bonds, int num_hbonds) {
int i, flag;
list *bonds, *hbonds;
bonds = *lists + BONDS;
hbonds = *lists + HBONDS;
/* far neighbors */
if (Htop > Hmax * DANGER_ZONE) {
workspace->realloc.Htop = Htop;
if (Htop > Hmax) {
fprintf(stderr,
"step%d - ran out of space on H matrix: Htop=%d, max = %d",
step, Htop, Hmax);
exit(INSUFFICIENT_SPACE);
}
}
/* bond list */
flag = -1;
workspace->realloc.num_bonds = num_bonds;
for (i = 0; i < n - 1; ++i)
if (End_Index(i, bonds) >= Start_Index(i + 1, bonds) - 2) {
workspace->realloc.bonds = 1;
if (End_Index(i, bonds) > Start_Index(i + 1, bonds))
flag = i;
}
if (flag > -1) {
fprintf(stderr, "step%d-bondchk failed: i=%d end(i)=%d str(i+1)=%d\n",
step, flag, End_Index(flag, bonds),
Start_Index(flag + 1, bonds));
exit(INSUFFICIENT_SPACE);
}
if (End_Index(i, bonds) >= bonds->num_intrs - 2) {
workspace->realloc.bonds = 1;
if (End_Index(i, bonds) > bonds->num_intrs) {
fprintf(stderr,
"step%d-bondchk failed: i=%d end(i)=%d bond_end=%d\n",
step, flag, End_Index(i, bonds), bonds->num_intrs);
exit(INSUFFICIENT_SPACE);
}
}
/* hbonds list */
if (workspace->num_H > 0) {
flag = -1;
workspace->realloc.num_hbonds = num_hbonds;
for (i = 0; i < workspace->num_H - 1; ++i)
if (Num_Entries(i, hbonds) >= (Start_Index(i + 1, hbonds)
- Start_Index(i, hbonds)) * DANGER_ZONE) {
workspace->realloc.hbonds = 1;
if (End_Index(i, hbonds) > Start_Index(i + 1, hbonds))
flag = i;
}
if (flag > -1) {
fprintf(stderr,
"step%d-hbondchk failed: i=%d end(i)=%d str(i+1)=%d\n",
step, flag, End_Index(flag, hbonds), Start_Index(flag + 1,
hbonds));
exit(INSUFFICIENT_SPACE);
}
if (Num_Entries(i, hbonds) >= (hbonds->num_intrs - Start_Index(i,
hbonds)) * DANGER_ZONE) {
workspace->realloc.hbonds = 1;
if (End_Index(i, hbonds) > hbonds->num_intrs) {
fprintf(stderr,
"step%d-hbondchk failed: i=%d end(i)=%d hbondend=%d\n",
step, flag, End_Index(i, hbonds), hbonds->num_intrs);
exit(INSUFFICIENT_SPACE);
}
}
}
}
