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added print statements for neighbor debug

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This commit is contained in:
phankl
2022-05-04 13:47:35 +01:00
parent 8aac52c8bd
commit 354db34682
1 changed files with 48 additions and 4 deletions
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52
src/MESONT/pair_mesocnt.cpp
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@ -551,12 +551,57 @@ void PairMesoCNT::mesolj()
void PairMesoCNT::bond_neigh()
{
int nlocal = atom->nlocal;
int nghost = atom->nghost;
int **bondlist = neighbor->bondlist;
int nbondlist = neighbor->nbondlist;
int *type = atom->type;
tagint *tag = atom->tag;
tagint **bond_atom = atom->bond_atom;
int **nspecial = atom->nspecial;
tagint **special = atom->special;
printf("nlocal: %d, nghost: %d\n", nlocal, nghost);
printf("local atoms: ");
for (int j = 0; j < nlocal; j++)
printf("%d ", tag[j]);
printf("\n");
printf("ghost atoms: ");
for (int j = nlocal; j < nlocal+nghost; j++)
if (j == nlocal-1)
printf("%d | ", tag[j]);
else
printf("%d ", tag[j]);
printf("\n");
printf("map(tag): ");
for (int j = 0; j < nlocal+nghost; j++)
if (j == nlocal-1)
printf("%d | ", atom->map(tag[j]));
else
printf("%d ", atom->map(tag[j]));
printf("\n");
printf("bond_atom: ");
for (int j = 0; j < nlocal+nghost; j++)
if (j == nlocal-1)
printf("%d | ", atom->map(tag[j]));
else
printf("%d ", bond_atom[j][0]);
printf("\n");
printf("nspecial: ");
for (int j = 0; j < nlocal+nghost; j++)
if (j == nlocal-1)
printf("(%d, %d, %d) | ", nspecial[j][0], nspecial[j][1], nspecial[j][2]);
else
printf("(%d, %d, %d) ", nspecial[j][0], nspecial[j][1], nspecial[j][2]);
printf("\n");
printf("special: ");
for (int j = 0; j < nlocal+nghost; j++)
if (j == nlocal-1)
printf("(%d, %d) | ", special[j][0], special[j][1]);
else
printf("(%d, %d) ", special[j][0], special[j][1]);
printf("\n");
int *numneigh = list->numneigh;
int *numneigh_max;
@ -715,7 +760,7 @@ void PairMesoCNT::bond_neigh()
chainpos_min[i][j] = 0;
chainpos_max[i][j] = 0;
}
for (int j = 0; j < reduced_nlist[i]; j++) {
int cid = chainid[i][j];
int cpos = chainpos[i][j];
@ -729,9 +774,7 @@ void PairMesoCNT::bond_neigh()
if (clen > nchain_max) nchain_max = clen;
}
}
memory->destroy(chainpos_max);
// create connected neighbor chains and check for ends
// MEMORY: prevent zero-size array creation for chainlist
@ -770,6 +813,7 @@ void PairMesoCNT::bond_neigh()
memory->destroy(reduced_nlist);
memory->destroy(chainpos_min);
memory->destroy(chainpos_max);
memory->destroy(chainid);
memory->destroy(chainpos);