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Kokkos EAM tweaks for V100

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This commit is contained in:
Stan Moore
2020-10-21 14:07:46 -06:00
parent 1753c9f361
commit 20000a5e62
2 changed files with 19 additions and 19 deletions
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14
src/KOKKOS/pair_eam_kokkos.cpp
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@ -326,19 +326,19 @@ void PairEAMKokkos<DeviceType>::file2array()
int i,j;
int n = atom->ntypes;
DAT::tdual_int_1d k_type2frho = DAT::tdual_int_1d("pair:type2frho",n+1);
DAT::tdual_int_2d k_type2rhor = DAT::tdual_int_2d("pair:type2rhor",n+1,n+1);
DAT::tdual_int_2d k_type2z2r = DAT::tdual_int_2d("pair:type2z2r",n+1,n+1);
auto k_type2frho = DAT::tdual_int_1d("pair:type2frho",n+1);
auto k_type2rhor = DAT::tdual_int_2d_dl("pair:type2rhor",n+1,n+1);
auto k_type2z2r = DAT::tdual_int_2d_dl("pair:type2z2r",n+1,n+1);
HAT::t_int_1d h_type2frho = k_type2frho.h_view;
HAT::t_int_2d h_type2rhor = k_type2rhor.h_view;
HAT::t_int_2d h_type2z2r = k_type2z2r.h_view;
auto h_type2frho = k_type2frho.h_view;
auto h_type2rhor = k_type2rhor.h_view;
auto h_type2z2r = k_type2z2r.h_view;
for (i = 1; i <= n; i++) {
h_type2frho[i] = type2frho[i];
for (j = 1; j <= n; j++) {
h_type2rhor(i,j) = type2rhor[i][j];
h_type2z2r(i,j)= type2z2r[i][j];
h_type2z2r(i,j) = type2z2r[i][j];
}
}
k_type2frho.template modify<LMPHostType>();

24
src/KOKKOS/pair_eam_kokkos.h
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@ -115,9 +115,9 @@ class PairEAMKokkos : public PairEAM, public KokkosBase {
protected:
void cleanup_copy();
typename AT::t_x_array_randomread x;
typename AT::t_x_array x;
typename AT::t_f_array f;
typename AT::t_int_1d_randomread type;
typename AT::t_int_1d type;
typename AT::t_tagint_1d tag;
DAT::tdual_efloat_1d k_eatom;
@ -142,25 +142,25 @@ class PairEAMKokkos : public PairEAM, public KokkosBase {
HAT::t_ffloat_1d h_rho;
HAT::t_ffloat_1d h_fp;
typename AT::t_int_1d_randomread d_type2frho;
typename AT::t_int_2d_randomread d_type2rhor;
typename AT::t_int_2d_randomread d_type2z2r;
typename AT::t_int_1d d_type2frho;
typename AT::t_int_2d_dl d_type2rhor;
typename AT::t_int_2d_dl d_type2z2r;
typedef Kokkos::DualView<F_FLOAT**[7],Kokkos::LayoutRight,DeviceType> tdual_ffloat_2d_n7;
typedef typename tdual_ffloat_2d_n7::t_dev_const_randomread t_ffloat_2d_n7_randomread;
typedef Kokkos::DualView<F_FLOAT**[7],DeviceType> tdual_ffloat_2d_n7;
typedef typename tdual_ffloat_2d_n7::t_dev_const t_ffloat_2d_n7;
typedef typename tdual_ffloat_2d_n7::t_host t_host_ffloat_2d_n7;
t_ffloat_2d_n7_randomread d_frho_spline;
t_ffloat_2d_n7_randomread d_rhor_spline;
t_ffloat_2d_n7_randomread d_z2r_spline;
t_ffloat_2d_n7 d_frho_spline;
t_ffloat_2d_n7 d_rhor_spline;
t_ffloat_2d_n7 d_z2r_spline;
void interpolate(int, double, double *, t_host_ffloat_2d_n7, int);
void file2array();
void array2spline();
typename AT::t_neighbors_2d d_neighbors;
typename AT::t_int_1d_randomread d_ilist;
typename AT::t_int_1d_randomread d_numneigh;
typename AT::t_int_1d d_ilist;
typename AT::t_int_1d d_numneigh;
//NeighListKokkos<DeviceType> k_list;
int iswap;