plug memory leaks

src/ML-POD/pair_pod.cpp

@@ -77,6 +77,7 @@ PairPOD::PairPOD(LAMMPS *lmp) : Pair(lmp), fastpodptr(nullptr)
   abfx = nullptr;
   abfy = nullptr;
   abfz = nullptr;
+  abftm = nullptr;
   sumU = nullptr;
   forcecoeff = nullptr;
   Centroids = nullptr;
@@ -88,6 +89,7 @@ PairPOD::PairPOD(LAMMPS *lmp) : Pair(lmp), fastpodptr(nullptr)
   pdd = nullptr;
   coefficients = nullptr;
   pn3 = nullptr;
+  pq3 = nullptr;
   pc3 = nullptr;
   pa4 = nullptr;
   pb4 = nullptr;
@@ -124,6 +126,7 @@ PairPOD::~PairPOD()
   memory->destroy(abfx);
   memory->destroy(abfy);
   memory->destroy(abfz);
+  memory->destroy(abftm);
   memory->destroy(sumU);
   memory->destroy(forcecoeff);
   memory->destroy(Centroids);
@@ -135,6 +138,7 @@ PairPOD::~PairPOD()
   memory->destroy(pdd);
   memory->destroy(coefficients);
   memory->destroy(pn3);
+  memory->destroy(pq3);
   memory->destroy(pc3);
   memory->destroy(pa4);
   memory->destroy(pb4);
@@ -568,14 +572,18 @@ void PairPOD::copy_data_from_pod_class()
   besselparams[1] = fastpodptr->besselparams[1];
   besselparams[2] = fastpodptr->besselparams[2];
 
+  memory->destroy(abftm);
   memory->create(abftm, 4*K3, "abftm");
+  memory->destroy(elemindex);
   memory->create(elemindex, nelements*nelements, "elemindex");
   for (int i=0; i<nelements*nelements; i++) elemindex[i] = fastpodptr->elemindex[i];
 
+  memory->destroy(Phi);
   memory->create(Phi, ns * ns, "pair_pod:Phi");
   for (int i=0; i<ns*ns; i++)
     Phi[i] = fastpodptr->Phi[i];
 
+  memory->destroy(coefficients);
   memory->create(coefficients, nCoeffPerElement * nelements, "pair_pod:coefficients");
   for (int i=0; i<nCoeffPerElement * nelements; i++)
     coefficients[i] = fastpodptr->coeff[i];
@@ -590,11 +598,17 @@ void PairPOD::copy_data_from_pod_class()
       Centroids[i] = fastpodptr->Centroids[i];
   }
 
+  memory->destroy(pn3);
   memory->create(pn3, nabf3+1, "pn3"); // array stores the number of monomials for each degree
+  memory->destroy(pq3);
   memory->create(pq3, K3*2, "pq3"); // array needed for the recursive computation of the angular basis functions
+  memory->destroy(pc3);
   memory->create(pc3, K3, "pc3");   // array needed for the computation of the three-body descriptors
+  memory->destroy(pa4);
   memory->create(pa4, nabf4+1, "pa4"); // this array is a subset of the array {0, 1, 4, 10, 19, 29, 47, 74, 89, 119, 155, 209, 230, 275, 335, 425, 533, 561, 624, 714, 849, 949, 1129, 1345}
+  memory->destroy(pb4);
   memory->create(pb4, Q4*3, "pb4"); // array stores the indices of the monomials needed for the computation of the angular basis functions
+  memory->destroy(pc4);
   memory->create(pc4, Q4, "pc4");   // array of monomial coefficients needed for the computation of the four-body descriptors
   for (int i=0; i<nabf3+1; i++) pn3[i] = fastpodptr->pn3[i];
   for (int i=0; i<K3; i++) pc3[i] = fastpodptr->pc3[i];