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Merge pull request #3733 from stanmoore1/kk_pace_bug

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Fix bug in Kokkos PACE
This commit is contained in:
Axel Kohlmeyer
2023-04-13 19:15:51 -04:00
committed by GitHub
parent a9c686dfcc 24365d7353
commit e506dd738b
2 changed files with 2 additions and 1 deletions
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2
src/KOKKOS/pair_pace_extrapolation_kokkos.h
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@ -219,7 +219,7 @@ class PairPACEExtrapolationKokkos : public PairPACEExtrapolation {
typedef Kokkos::View<complex****, DeviceType> t_ace_4c; typedef Kokkos::View<complex****, DeviceType> t_ace_4c;
typedef Kokkos::View<complex***[3], DeviceType> t_ace_4c3; typedef Kokkos::View<complex***[3], DeviceType> t_ace_4c3;
typedef Kokkos::View<double*>::HostMirror th_ace_1d; typedef typename Kokkos::View<double*, DeviceType>::HostMirror th_ace_1d;
t_ace_3d A_rank1; t_ace_3d A_rank1;
t_ace_4c A; t_ace_4c A;

1
src/KOKKOS/pair_pace_kokkos.cpp
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@ -584,6 +584,7 @@ void PairPACEKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
Kokkos::deep_copy(A, 0.0); Kokkos::deep_copy(A, 0.0);
Kokkos::deep_copy(A_rank1, 0.0); Kokkos::deep_copy(A_rank1, 0.0);
Kokkos::deep_copy(rhos, 0.0); Kokkos::deep_copy(rhos, 0.0);
Kokkos::deep_copy(rho_core, 0.0);
EV_FLOAT ev_tmp; EV_FLOAT ev_tmp;