Commit f4b6b67f authored by Stan Moore's avatar Stan Moore
Browse files

Fixing more execution space issues in KOKKOS package

parent 8ed88194

src/KOKKOS/angle_charmm_kokkos.cpp

+4 −4
Original line number Diff line number Diff line
@@ -271,10 +271,10 @@ void AngleCharmmKokkos<DeviceType>::coeff(int narg, char **arg) 
  Kokkos::DualView<F_FLOAT*,DeviceType> k_k_ub("AngleCharmm::k_ub",n+1);

  Kokkos::DualView<F_FLOAT*,DeviceType> k_r_ub("AngleCharmm::r_ub",n+1);



  d_k = k_k.d_view;

  d_theta0 = k_theta0.d_view;

  d_k_ub = k_k_ub.d_view;

  d_r_ub = k_r_ub.d_view;

  d_k = k_k.template view<DeviceType>();

  d_theta0 = k_theta0.template view<DeviceType>();

  d_k_ub = k_k_ub.template view<DeviceType>();

  d_r_ub = k_r_ub.template view<DeviceType>();



  for (int i = 1; i <= n; i++) {

    k_k.h_view[i] = k[i];

src/KOKKOS/bond_fene_kokkos.cpp

+4 −4
Original line number Diff line number Diff line
@@ -253,10 +253,10 @@ void BondFENEKokkos<DeviceType>::allocate() 
  k_epsilon = DAT::tdual_ffloat_1d("BondFene::epsilon",n+1);

  k_sigma = DAT::tdual_ffloat_1d("BondFene::sigma",n+1);



  d_k = k_k.d_view;

  d_r0 = k_r0.d_view;

  d_epsilon = k_epsilon.d_view;

  d_sigma = k_sigma.d_view;

  d_k = k_k.template view<DeviceType>();

  d_r0 = k_r0.template view<DeviceType>();

  d_epsilon = k_epsilon.template view<DeviceType>();

  d_sigma = k_sigma.template view<DeviceType>();

}



/* ----------------------------------------------------------------------

src/KOKKOS/bond_fene_kokkos.h

+4 −4
Original line number Diff line number Diff line
@@ -85,10 +85,10 @@ class BondFENEKokkos : public BondFENE { 
  DAT::tdual_ffloat_1d k_epsilon;

  DAT::tdual_ffloat_1d k_sigma;



  DAT::t_ffloat_1d d_k;

  DAT::t_ffloat_1d d_r0;

  DAT::t_ffloat_1d d_epsilon;

  DAT::t_ffloat_1d d_sigma;

  typename AT::t_ffloat_1d d_k;

  typename AT::t_ffloat_1d d_r0;

  typename AT::t_ffloat_1d d_epsilon;

  typename AT::t_ffloat_1d d_sigma;



  virtual void allocate();

};

src/KOKKOS/dihedral_charmm_kokkos.cpp

+10 −10
Original line number Diff line number Diff line
@@ -432,12 +432,12 @@ void DihedralCharmmKokkos<DeviceType>::coeff(int narg, char **arg) 
  Kokkos::DualView<F_FLOAT*,DeviceType> k_sin_shift("DihedralCharmm::sin_shift",nd+1);

  Kokkos::DualView<F_FLOAT*,DeviceType> k_weight("DihedralCharmm::weight",nd+1);



  d_k = k_k.d_view;

  d_multiplicity = k_multiplicity.d_view;

  d_shift = k_shift.d_view;

  d_cos_shift = k_cos_shift.d_view;

  d_sin_shift = k_sin_shift.d_view;

  d_weight = k_weight.d_view;

  d_k = k_k.template view<DeviceType>();

  d_multiplicity = k_multiplicity.template view<DeviceType>();

  d_shift = k_shift.template view<DeviceType>();

  d_cos_shift = k_cos_shift.template view<DeviceType>();

  d_sin_shift = k_sin_shift.template view<DeviceType>();

  d_weight = k_weight.template view<DeviceType>();



  int n = atom->ndihedraltypes;

  for (int i = 1; i <= n; i++) {
@@ -479,10 +479,10 @@ void DihedralCharmmKokkos<DeviceType>::init_style() 
  Kokkos::DualView<F_FLOAT**,Kokkos::LayoutRight,DeviceType> k_lj14_3("DihedralCharmm:lj14_3",n+1,n+1);

  Kokkos::DualView<F_FLOAT**,Kokkos::LayoutRight,DeviceType> k_lj14_4("DihedralCharmm:lj14_4",n+1,n+1);



  d_lj14_1 = k_lj14_1.d_view;

  d_lj14_2 = k_lj14_2.d_view;

  d_lj14_3 = k_lj14_3.d_view;

  d_lj14_4 = k_lj14_4.d_view;

  d_lj14_1 = k_lj14_1.template view<DeviceType>();

  d_lj14_2 = k_lj14_2.template view<DeviceType>();

  d_lj14_3 = k_lj14_3.template view<DeviceType>();

  d_lj14_4 = k_lj14_4.template view<DeviceType>();





  if (weightflag) {

src/KOKKOS/dihedral_opls_kokkos.cpp

+4 −4
Original line number Diff line number Diff line
@@ -348,10 +348,10 @@ void DihedralOPLSKokkos<DeviceType>::allocate() 
  k_k3 = DAT::tdual_ffloat_1d("DihedralOPLS::k3",n+1);

  k_k4 = DAT::tdual_ffloat_1d("DihedralOPLS::k4",n+1);



  d_k1 = k_k1.d_view;

  d_k2 = k_k2.d_view;

  d_k3 = k_k3.d_view;

  d_k4 = k_k4.d_view;

  d_k1 = k_k1.template view<DeviceType>();

  d_k2 = k_k2.template view<DeviceType>();

  d_k3 = k_k3.template view<DeviceType>();

  d_k4 = k_k4.template view<DeviceType>();

}



/* ----------------------------------------------------------------------

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