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k_cut_ljsq and k_cut_coulsq

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alphataubio
2024-07-18 04:24:40 -04:00
parent 23f37e6f63
commit bb005e1858
2 changed files with 20 additions and 5 deletions
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19
src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp
View File

@ -65,6 +65,8 @@ PairLJSPICACoulLongKokkos<DeviceType>::~PairLJSPICACoulLongKokkos()
memoryKK->destroy_kokkos(k_eatom,eatom);
memoryKK->destroy_kokkos(k_vatom,vatom);
memoryKK->destroy_kokkos(k_cutsq,cutsq);
memoryKK->destroy_kokkos(k_cut_ljsq,cut_ljsq);
memoryKK->destroy_kokkos(k_cut_coulsq);
}
}
@ -95,6 +97,8 @@ void PairLJSPICACoulLongKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
atomKK->sync(execution_space,datamask_read);
k_cutsq.template sync<DeviceType>();
k_cut_ljsq.template sync<DeviceType>();
k_cut_coulsq.template sync<DeviceType>();
k_params.template sync<DeviceType>();
if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
else atomKK->modified(execution_space,F_MASK);
@ -305,9 +309,17 @@ void PairLJSPICACoulLongKokkos<DeviceType>::allocate()
PairLJSPICACoulLong::allocate();
int n = atom->ntypes;
memory->destroy(cutsq);
memory->destroy(cut_ljsq);
memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
memoryKK->create_kokkos(k_cut_ljsq,cut_ljsq,n+1,n+1,"pair:cut_ljsq");
memoryKK->create_kokkos(k_cut_coulsq,n+1,n+1,"pair:cut_coulsq");
d_cutsq = k_cutsq.template view<DeviceType>();
d_cut_ljsq = k_cut_ljsq.template view<DeviceType>();
d_cut_coulsq = k_cut_coulsq.template view<DeviceType>();
k_params = Kokkos::DualView<params_lj_spica_coul**,Kokkos::LayoutRight,DeviceType>("PairLJSPICACoulLong::params",n+1,n+1);
params = k_params.template view<DeviceType>();
@ -467,7 +479,7 @@ double PairLJSPICACoulLongKokkos<DeviceType>::init_one(int i, int j)
k_params.h_view(i,j).cut_coulsq = cut_coulsq;
k_params.h_view(i,j).lj_type = lj_type[i][j];
k_params.h_view(j,i) = k_params.h_view(i,j);
if (i<MAX_TYPES_STACKPARAMS+1 && j<MAX_TYPES_STACKPARAMS+1) {
m_params[i][j] = m_params[j][i] = k_params.h_view(i,j);
m_cutsq[j][i] = m_cutsq[i][j] = cutone*cutone;
@ -476,7 +488,12 @@ double PairLJSPICACoulLongKokkos<DeviceType>::init_one(int i, int j)
}
k_cutsq.h_view(i,j) = k_cutsq.h_view(j,i) = cutone*cutone;
k_cut_ljsq.h_view(i,j) = k_cut_ljsq.h_view(j,i) = cut_ljsq[i][j];
k_cut_coulsq.h_view(i,j) = k_cut_coulsq.h_view(j,i) = cut_coulsq;
k_cutsq.template modify<LMPHostType>();
k_cut_ljsq.template modify<LMPHostType>();
k_cut_coulsq.template modify<LMPHostType>();
k_params.template modify<LMPHostType>();
return cutone;

6
src/KOKKOS/pair_lj_spica_coul_long_kokkos.h
View File

@ -95,10 +95,8 @@ class PairLJSPICACoulLongKokkos : public PairLJSPICACoulLong {
int newton_pair;
typename AT::tdual_ffloat_2d k_cutsq;
typename AT::t_ffloat_2d d_cutsq;
typename AT::t_ffloat_2d d_cut_ljsq;
typename AT::t_ffloat_2d d_cut_coulsq;
typename AT::tdual_ffloat_2d k_cutsq, k_cut_ljsq, k_cut_coulsq;
typename AT::t_ffloat_2d d_cutsq, d_cut_ljsq, d_cut_coulsq;
typename AT::t_ffloat_1d_randomread
d_rtable, d_drtable, d_ftable, d_dftable,