diff --git a/src/KOKKOS/mliap_unified_kokkos.cpp b/src/KOKKOS/mliap_unified_kokkos.cpp index 1e57b8888c..bf7d6b46d5 100644 --- a/src/KOKKOS/mliap_unified_kokkos.cpp +++ b/src/KOKKOS/mliap_unified_kokkos.cpp @@ -107,17 +107,14 @@ void MLIAPDummyDescriptorKokkos::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; } } } diff --git a/src/ML-IAP/mliap_descriptor.cpp b/src/ML-IAP/mliap_descriptor.cpp index b8acd6329e..615cd75102 100644 --- a/src/ML-IAP/mliap_descriptor.cpp +++ b/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); } diff --git a/src/ML-IAP/mliap_descriptor.h b/src/ML-IAP/mliap_descriptor.h index 6d66356960..676d5becbd 100644 --- a/src/ML-IAP/mliap_descriptor.h +++ b/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 nelements; // # of unique elements - int allocated_elements; // is the element array allocated - char **elements; // names of unique elements - double **cutsq; // nelem x nelem rcutsq values - double **cutghost; // cutoff for each ghost pair - double cutmax; // maximum cutoff needed - double *radelem; // element radii - double *wjelem; // elements weights + int ndescriptors; // number of descriptors + int nelements; // # of unique elements + int allocated_elements; // is the element array allocated + char **elements; // names of unique elements + double **cutsq; // nelem x nelem rcutsq values + double cutmax; // maximum cutoff needed + double *radelem; // element radii + double *wjelem; // elements weights protected: }; diff --git a/src/ML-IAP/mliap_unified.cpp b/src/ML-IAP/mliap_unified.cpp index 9998ff2af4..a7970022f4 100644 --- a/src/ML-IAP/mliap_unified.cpp +++ b/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; } } } diff --git a/src/ML-IAP/pair_mliap.cpp b/src/ML-IAP/pair_mliap.cpp index a40a0a7afa..5b569702d0 100644 --- a/src/ML-IAP/pair_mliap.cpp +++ b/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