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memory leak

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introduced in recent 'create atoms' feature
This commit is contained in:
jrgissing
2021-02-13 14:39:28 -05:00
parent 2aa326c827
commit a60853cca6
1 changed files with 10 additions and 4 deletions
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14
src/USER-REACTION/fix_bond_react.cpp
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@ -2710,7 +2710,7 @@ update molecule IDs, charges, types, special lists and all topology
void FixBondReact::update_everything()
{
int nlocal; // must be defined after create_atoms
int nlocal = atom->nlocal; // must be redefined after create atoms
int *type = atom->type;
int **nspecial = atom->nspecial;
tagint **special = atom->special;
@ -2722,6 +2722,9 @@ void FixBondReact::update_everything()
// used when deleting atoms
int ndel,ndelone;
int *mark;
int nmark = nlocal;
memory->create(mark,nmark,"bond/react:mark");
for (int i = 0; i < nmark; i++) mark[i] = 0;
tagint *tag = atom->tag;
AtomVec *avec = atom->avec;
@ -2783,8 +2786,11 @@ void FixBondReact::update_everything()
// mark to-delete atoms
nlocal = atom->nlocal;
mark = new int[nlocal];
for (int i = 0; i < nlocal; i++) mark[i] = 0;
if (nlocal > nmark) {
memory->grow(mark,nlocal,"bond/react:mark");
for (int i = nmark; i < nlocal; i++) mark[i] = 0;
nmark = nlocal;
}
for (int i = 0; i < update_num_mega; i++) {
rxnID = update_mega_glove[0][i];
onemol = atom->molecules[unreacted_mol[rxnID]];
@ -3233,7 +3239,7 @@ void FixBondReact::update_everything()
}
}
}
delete [] mark;
memory->destroy(mark);
MPI_Allreduce(&ndelone,&ndel,1,MPI_INT,MPI_SUM,world);