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must not allocate eatom and vatom in base class to avoid big memory leak

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This commit is contained in:
Axel Kohlmeyer
2025-04-04 17:17:08 -04:00
parent bff980b56f
commit be6acff029
1 changed files with 3 additions and 3 deletions
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6
src/KOKKOS/pair_mliap_kokkos.cpp
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@ -84,10 +84,10 @@ void PairMLIAPKokkos<DeviceType>::compute(int eflag, int vflag)
if (data->nelements != model->nelements)
error->all(FLERR, "Incompatible model and descriptor element count");
ev_init(eflag, vflag);
ev_init(eflag, vflag, 0);
if (eflag_atom && (int)k_eatom.h_view.extent(0) < maxeatom) {
memoryKK->destroy_kokkos(k_eatom,eatom);
memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
memoryKK->destroy_kokkos(k_eatom,eatom);
memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
}
if (vflag_atom && (int)k_vatom.h_view.extent(0) < maxeatom) {