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Deallocate per-atom data less aggressively so replicate command keeps working #2180

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merged 1 commit into from
Jun 23, 2020
Merged

Deallocate per-atom data less aggressively so replicate command keeps working #2180

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78 changes: 43 additions & 35 deletions src/atom_vec.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -33,6 +33,8 @@ using namespace MathConst;
#define DELTA 16384
#define DELTA_BONUS 8192

int AtomVec::num_atom_vecs = 0;

/* ---------------------------------------------------------------------- */

AtomVec::AtomVec(LAMMPS *lmp) : Pointers(lmp)
Expand All @@ -54,6 +56,8 @@ AtomVec::AtomVec(LAMMPS *lmp) : Pointers(lmp)

threads = NULL;

++num_atom_vecs;

// peratom variables auto-included in corresponding child style fields string
// these fields cannot be specified in the fields string

Expand Down Expand Up @@ -93,44 +97,48 @@ AtomVec::~AtomVec()
int datatype,cols;
void *pdata;

--num_atom_vecs;

for (int i = 0; i < nargcopy; i++) delete [] argcopy[i];
delete [] argcopy;

memory->destroy(atom->tag);
memory->destroy(atom->type);
memory->destroy(atom->mask);
memory->destroy(atom->image);
memory->destroy(atom->x);
memory->destroy(atom->v);
memory->destroy(atom->f);

for (int i = 0; i < ngrow; i++) {
pdata = mgrow.pdata[i];
datatype = mgrow.datatype[i];
cols = mgrow.cols[i];
if (datatype == Atom::DOUBLE) {
if (cols == 0)
memory->destroy(*((double **) pdata));
else if (cols > 0)
memory->destroy(*((double ***) pdata));
else {
memory->destroy(*((double ***) pdata));
}
} else if (datatype == Atom::INT) {
if (cols == 0)
memory->destroy(*((int **) pdata));
else if (cols > 0)
memory->destroy(*((int ***) pdata));
else {
memory->destroy(*((int ***) pdata));
}
} else if (datatype == Atom::BIGINT) {
if (cols == 0)
memory->destroy(*((bigint **) pdata));
else if (cols > 0)
memory->destroy(*((bigint ***) pdata));
else {
memory->destroy(*((bigint ***) pdata));
if (num_atom_vecs == 0) {
memory->destroy(atom->tag);
memory->destroy(atom->type);
memory->destroy(atom->mask);
memory->destroy(atom->image);
memory->destroy(atom->x);
memory->destroy(atom->v);
memory->destroy(atom->f);

for (int i = 0; i < ngrow; i++) {
pdata = mgrow.pdata[i];
datatype = mgrow.datatype[i];
cols = mgrow.cols[i];
if (datatype == Atom::DOUBLE) {
if (cols == 0)
memory->destroy(*((double **) pdata));
else if (cols > 0)
memory->destroy(*((double ***) pdata));
else {
memory->destroy(*((double ***) pdata));
}
} else if (datatype == Atom::INT) {
if (cols == 0)
memory->destroy(*((int **) pdata));
else if (cols > 0)
memory->destroy(*((int ***) pdata));
else {
memory->destroy(*((int ***) pdata));
}
} else if (datatype == Atom::BIGINT) {
if (cols == 0)
memory->destroy(*((bigint **) pdata));
else if (cols > 0)
memory->destroy(*((bigint ***) pdata));
else {
memory->destroy(*((bigint ***) pdata));
}
}
}
}
Expand Down
4 changes: 4 additions & 0 deletions src/atom_vec.h
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Original file line number Diff line number Diff line change
Expand Up @@ -209,6 +209,10 @@ class AtomVec : protected Pointers {

bool *threads;

// counter for atom vec instances

static int num_atom_vecs;

// local methods

void grow_nmax();
Expand Down