diff --git a/src/KOKKOS/angle_spica_kokkos.cpp b/src/KOKKOS/angle_spica_kokkos.cpp index c1b76ae14d..e423d1d0b5 100644 --- a/src/KOKKOS/angle_spica_kokkos.cpp +++ b/src/KOKKOS/angle_spica_kokkos.cpp @@ -47,7 +47,7 @@ AngleSPICAKokkos::AngleSPICAKokkos(LAMMPS *lmp) : AngleSPICA(lmp) atomKK = (AtomKokkos *) atom; neighborKK = (NeighborKokkos *) neighbor; execution_space = ExecutionSpaceFromDevice::space; - datamask_read = X_MASK | F_MASK | ENERGY_MASK | VIRIAL_MASK; + datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK; datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK; centroidstressflag = CENTROID_NOTAVAIL; @@ -95,7 +95,7 @@ void AngleSPICAKokkos::compute(int eflag_in, int vflag_in) neighborKK->k_anglelist.template sync(); anglelist = neighborKK->k_anglelist.template view(); int nanglelist = neighborKK->nanglelist; - d_type = atomKK->k_type.view(); + d_type = atomKK->k_type.template view(); nlocal = atom->nlocal; newton_bond = force->newton_bond; @@ -309,18 +309,14 @@ void AngleSPICAKokkos::allocate() { AngleSPICA::allocate(); - int nangletypes = atomKK->nangletypes; + int nangletypes = atom->nangletypes; k_k = typename ArrayTypes::tdual_ffloat_1d("AngleSPICA::k",nangletypes+1); k_theta0 = typename ArrayTypes::tdual_ffloat_1d("AngleSPICA::theta0",nangletypes+1); - k_repscale = typename ArrayTypes::tdual_ffloat_1d("AngleSPICA::repscale",nangletypes+1); - k_setflag = typename ArrayTypes::tdual_int_1d("AngleSPICA::setflag",nangletypes+1); d_k = k_k.template view(); d_theta0 = k_theta0.template view(); - d_repscale = k_repscale.template view(); - d_setflag = k_setflag.template view(); - int ntypes = atomKK->ntypes; + int ntypes = atom->ntypes; k_lj_type = typename ArrayTypes::tdual_int_2d("AngleSPICA::lj_type",ntypes+1,ntypes+1); k_lj1 = typename ArrayTypes::tdual_ffloat_2d("AngleSPICA::lj1",ntypes+1,ntypes+1); k_lj2 = typename ArrayTypes::tdual_ffloat_2d("AngleSPICA::lj2",ntypes+1,ntypes+1); @@ -358,7 +354,7 @@ void AngleSPICAKokkos::init_style() error->all(FLERR,"Cannot use Kokkos pair style with rRESPA inner/middle"); } - int ntypes = atomKK->ntypes; + int ntypes = atom->ntypes; for (int i = 1; i <= ntypes; i++) for (int j = 1; j <= ntypes; j++) { k_lj_type.h_view(i,j) = lj_type[i][j]; @@ -400,14 +396,10 @@ void AngleSPICAKokkos::coeff(int narg, char **arg) for (int i = 1; i <= n; i++) { k_k.h_view[i] = k[i]; k_theta0.h_view[i] = theta0[i]; - k_repscale.h_view[i] = repscale[i]; - k_setflag.h_view[i] = setflag[i]; } k_k.template modify(); k_theta0.template modify(); - k_repscale.template modify(); - k_setflag.template modify(); } /* ---------------------------------------------------------------------- @@ -423,14 +415,10 @@ void AngleSPICAKokkos::read_restart(FILE *fp) for (int i = 1; i <= n; i++) { k_k.h_view[i] = k[i]; k_theta0.h_view[i] = theta0[i]; - k_repscale.h_view[i] = repscale[i]; - k_setflag.h_view[i] = setflag[i]; } k_k.template modify(); k_theta0.template modify(); - k_repscale.template modify(); - k_setflag.template modify(); } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/angle_spica_kokkos.h b/src/KOKKOS/angle_spica_kokkos.h index 75c1010f08..4670bdabf0 100644 --- a/src/KOKKOS/angle_spica_kokkos.h +++ b/src/KOKKOS/angle_spica_kokkos.h @@ -81,13 +81,10 @@ class AngleSPICAKokkos : public AngleSPICA { int nlocal,newton_bond; int eflag,vflag; - typename ArrayTypes::tdual_ffloat_1d k_k, k_theta0, k_repscale; - typename ArrayTypes::t_ffloat_1d d_k, d_theta0, d_repscale; - - typename ArrayTypes::tdual_int_1d k_setflag; - typename ArrayTypes::t_int_1d d_setflag; - typename ArrayTypes::t_int_1d d_type; + + typename ArrayTypes::tdual_ffloat_1d k_k, k_theta0; + typename ArrayTypes::t_ffloat_1d d_k, d_theta0; typename ArrayTypes::tdual_int_2d k_lj_type; typename ArrayTypes::t_int_2d d_lj_type;