cutghost is not used anyware; remove to plug memory leaks

src/KOKKOS/mliap_unified_kokkos.cpp

@@ -107,17 +107,14 @@ void MLIAPDummyDescriptorKokkos<DeviceType>::init()
   double cut;
   cutmax = 0.0;
   memory->create(cutsq, nelements, nelements, "mliap/descriptor/dummy:cutsq");
-  memory->create(cutghost, nelements, nelements, "mliap/descriptor/dummy:cutghost");
   for (int ielem = 0; ielem < nelements; ielem++) {
     // rcutfac set from python, is global cutoff for all elements
     cut = 2.0 * radelem[ielem] * rcutfac;
     if (cut > cutmax) cutmax = cut;
     cutsq[ielem][ielem] = cut * cut;
-    cutghost[ielem][ielem] = cut * cut;
     for (int jelem = ielem + 1; jelem < nelements; jelem++) {
       cut = (radelem[ielem] + radelem[jelem]) * rcutfac;
       cutsq[ielem][jelem] = cutsq[jelem][ielem] = cut * cut;
-      cutghost[ielem][jelem] = cutghost[jelem][ielem] = cut * cut;
     }
   }
 }

src/ML-IAP/mliap_descriptor.cpp

@@ -25,7 +25,7 @@ using namespace LAMMPS_NS;
 
 MLIAPDescriptor::MLIAPDescriptor(LAMMPS *lmp) :
     Pointers(lmp), ndescriptors(0), nelements(0), elements(nullptr), cutsq(nullptr),
-    cutghost(nullptr), radelem(nullptr), wjelem(nullptr)
+    radelem(nullptr), wjelem(nullptr)
 {
   cutmax = 0.0;
   allocated_elements = 0;
@@ -38,7 +38,6 @@ MLIAPDescriptor::~MLIAPDescriptor()
   for (int i = 0; i < nelements; i++) delete[] elements[i];
   delete[] elements;
   memory->destroy(cutsq);
-  memory->destroy(cutghost);
   memory->destroy(radelem);
   memory->destroy(wjelem);
 }

src/ML-IAP/mliap_descriptor.h

@@ -29,15 +29,14 @@ class MLIAPDescriptor : virtual protected Pointers {
   virtual void init() = 0;
   virtual double memory_usage();
 
-  int ndescriptors;     // number of descriptors
+  int ndescriptors;          // number of descriptors
-  int nelements;        // # of unique elements
+  int nelements;             // # of unique elements
-  int allocated_elements; // is the element array allocated
+  int allocated_elements;    // is the element array allocated
-  char **elements;      // names of unique elements
+  char **elements;           // names of unique elements
-  double **cutsq;       // nelem x nelem rcutsq values
+  double **cutsq;            // nelem x nelem rcutsq values
-  double **cutghost;    // cutoff for each ghost pair
+  double cutmax;             // maximum cutoff needed
-  double cutmax;        // maximum cutoff needed
+  double *radelem;           // element radii
-  double *radelem;      // element radii
+  double *wjelem;            // elements weights
-  double *wjelem;       // elements weights
  protected:
 };
 

src/ML-IAP/mliap_unified.cpp

@@ -95,17 +95,14 @@ void MLIAPDummyDescriptor::init()
   double cut;
   cutmax = 0.0;
   memory->create(cutsq, nelements, nelements, "mliap/descriptor/dummy:cutsq");
-  memory->create(cutghost, nelements, nelements, "mliap/descriptor/dummy:cutghost");
   for (int ielem = 0; ielem < nelements; ielem++) {
     // rcutfac set from python, is global cutoff for all elements
     cut = 2.0 * radelem[ielem] * rcutfac;
     if (cut > cutmax) cutmax = cut;
     cutsq[ielem][ielem] = cut * cut;
-    cutghost[ielem][ielem] = cut * cut;
     for (int jelem = ielem + 1; jelem < nelements; jelem++) {
       cut = (radelem[ielem] + radelem[jelem]) * rcutfac;
       cutsq[ielem][jelem] = cutsq[jelem][ielem] = cut * cut;
-      cutghost[ielem][jelem] = cutghost[jelem][ielem] = cut * cut;
     }
   }
 }

src/ML-IAP/pair_mliap.cpp

@@ -72,7 +72,6 @@ PairMLIAP::~PairMLIAP()
   if (allocated) {
     memory->destroy(setflag);
     memory->destroy(cutsq);
-    memory->destroy(cutghost);
     memory->destroy(map);
   }
 }
@@ -125,7 +124,6 @@ void PairMLIAP::allocate()
 
   memory->create(setflag,n+1,n+1,"pair:setflag");
   memory->create(cutsq,n+1,n+1,"pair:cutsq");
-  memory->create(cutghost,n+1,n+1,"pair:cutghost");
   memory->create(map,n+1,"pair:map");
 }
 
@@ -361,7 +359,6 @@ double PairMLIAP::init_one(int i, int j)
                "All pair coeffs are not set. Status\n" + Info::get_pair_coeff_status(lmp));
 
   double cutmax = sqrt(descriptor->cutsq[map[i]][map[j]]);
-  cutghost[i][j] = cutghost[j][i] = 2.0 * cutmax + neighbor->skin;
   return cutmax;
 }
 
@@ -376,7 +373,6 @@ double PairMLIAP::memory_usage()
   int n = atom->ntypes+1;
   bytes += (double)n*n*sizeof(int);            // setflag
   bytes += (double)n*n*sizeof(int);            // cutsq
-  bytes += (double)n*n*sizeof(int);            // cutghost
   bytes += (double)n*sizeof(int);              // map
   bytes += descriptor->memory_usage(); // Descriptor object
   bytes += model->memory_usage();      // Model object