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cleanup

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This commit is contained in:
alphataubio
2024-07-06 01:12:23 -04:00
parent fecf38e116
commit c3f76dcc81
2 changed files with 8 additions and 23 deletions
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22
src/KOKKOS/angle_spica_kokkos.cpp
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@ -47,7 +47,7 @@ AngleSPICAKokkos<DeviceType>::AngleSPICAKokkos(LAMMPS *lmp) : AngleSPICA(lmp)
atomKK = (AtomKokkos *) atom; atomKK = (AtomKokkos *) atom;
neighborKK = (NeighborKokkos *) neighbor; neighborKK = (NeighborKokkos *) neighbor;
execution_space = ExecutionSpaceFromDevice<DeviceType>::space; execution_space = ExecutionSpaceFromDevice<DeviceType>::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; datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
centroidstressflag = CENTROID_NOTAVAIL; centroidstressflag = CENTROID_NOTAVAIL;
@ -95,7 +95,7 @@ void AngleSPICAKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
neighborKK->k_anglelist.template sync<DeviceType>(); neighborKK->k_anglelist.template sync<DeviceType>();
anglelist = neighborKK->k_anglelist.template view<DeviceType>(); anglelist = neighborKK->k_anglelist.template view<DeviceType>();
int nanglelist = neighborKK->nanglelist; int nanglelist = neighborKK->nanglelist;
d_type = atomKK->k_type.view<DeviceType>(); d_type = atomKK->k_type.template view<DeviceType>();
nlocal = atom->nlocal; nlocal = atom->nlocal;
newton_bond = force->newton_bond; newton_bond = force->newton_bond;
@ -309,18 +309,14 @@ void AngleSPICAKokkos<DeviceType>::allocate()
{ {
AngleSPICA::allocate(); AngleSPICA::allocate();
int nangletypes = atomKK->nangletypes; int nangletypes = atom->nangletypes;
k_k = typename ArrayTypes<DeviceType>::tdual_ffloat_1d("AngleSPICA::k",nangletypes+1); k_k = typename ArrayTypes<DeviceType>::tdual_ffloat_1d("AngleSPICA::k",nangletypes+1);
k_theta0 = typename ArrayTypes<DeviceType>::tdual_ffloat_1d("AngleSPICA::theta0",nangletypes+1); k_theta0 = typename ArrayTypes<DeviceType>::tdual_ffloat_1d("AngleSPICA::theta0",nangletypes+1);
k_repscale = typename ArrayTypes<DeviceType>::tdual_ffloat_1d("AngleSPICA::repscale",nangletypes+1);
k_setflag = typename ArrayTypes<DeviceType>::tdual_int_1d("AngleSPICA::setflag",nangletypes+1);
d_k = k_k.template view<DeviceType>(); d_k = k_k.template view<DeviceType>();
d_theta0 = k_theta0.template view<DeviceType>(); d_theta0 = k_theta0.template view<DeviceType>();
d_repscale = k_repscale.template view<DeviceType>();
d_setflag = k_setflag.template view<DeviceType>();
int ntypes = atomKK->ntypes; int ntypes = atom->ntypes;
k_lj_type = typename ArrayTypes<DeviceType>::tdual_int_2d("AngleSPICA::lj_type",ntypes+1,ntypes+1); k_lj_type = typename ArrayTypes<DeviceType>::tdual_int_2d("AngleSPICA::lj_type",ntypes+1,ntypes+1);
k_lj1 = typename ArrayTypes<DeviceType>::tdual_ffloat_2d("AngleSPICA::lj1",ntypes+1,ntypes+1); k_lj1 = typename ArrayTypes<DeviceType>::tdual_ffloat_2d("AngleSPICA::lj1",ntypes+1,ntypes+1);
k_lj2 = typename ArrayTypes<DeviceType>::tdual_ffloat_2d("AngleSPICA::lj2",ntypes+1,ntypes+1); k_lj2 = typename ArrayTypes<DeviceType>::tdual_ffloat_2d("AngleSPICA::lj2",ntypes+1,ntypes+1);
@ -358,7 +354,7 @@ void AngleSPICAKokkos<DeviceType>::init_style()
error->all(FLERR,"Cannot use Kokkos pair style with rRESPA inner/middle"); 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 i = 1; i <= ntypes; i++)
for (int j = 1; j <= ntypes; j++) { for (int j = 1; j <= ntypes; j++) {
k_lj_type.h_view(i,j) = lj_type[i][j]; k_lj_type.h_view(i,j) = lj_type[i][j];
@ -400,14 +396,10 @@ void AngleSPICAKokkos<DeviceType>::coeff(int narg, char **arg)
for (int i = 1; i <= n; i++) { for (int i = 1; i <= n; i++) {
k_k.h_view[i] = k[i]; k_k.h_view[i] = k[i];
k_theta0.h_view[i] = theta0[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<LMPHostType>(); k_k.template modify<LMPHostType>();
k_theta0.template modify<LMPHostType>(); k_theta0.template modify<LMPHostType>();
k_repscale.template modify<LMPHostType>();
k_setflag.template modify<LMPHostType>();
} }
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
@ -423,14 +415,10 @@ void AngleSPICAKokkos<DeviceType>::read_restart(FILE *fp)
for (int i = 1; i <= n; i++) { for (int i = 1; i <= n; i++) {
k_k.h_view[i] = k[i]; k_k.h_view[i] = k[i];
k_theta0.h_view[i] = theta0[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<LMPHostType>(); k_k.template modify<LMPHostType>();
k_theta0.template modify<LMPHostType>(); k_theta0.template modify<LMPHostType>();
k_repscale.template modify<LMPHostType>();
k_setflag.template modify<LMPHostType>();
} }
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------

9
src/KOKKOS/angle_spica_kokkos.h
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@ -81,13 +81,10 @@ class AngleSPICAKokkos : public AngleSPICA {
int nlocal,newton_bond; int nlocal,newton_bond;
int eflag,vflag; int eflag,vflag;
typename ArrayTypes<DeviceType>::tdual_ffloat_1d k_k, k_theta0, k_repscale;
typename ArrayTypes<DeviceType>::t_ffloat_1d d_k, d_theta0, d_repscale;
typename ArrayTypes<DeviceType>::tdual_int_1d k_setflag;
typename ArrayTypes<DeviceType>::t_int_1d d_setflag;
typename ArrayTypes<DeviceType>::t_int_1d d_type; typename ArrayTypes<DeviceType>::t_int_1d d_type;
typename ArrayTypes<DeviceType>::tdual_ffloat_1d k_k, k_theta0;
typename ArrayTypes<DeviceType>::t_ffloat_1d d_k, d_theta0;
typename ArrayTypes<DeviceType>::tdual_int_2d k_lj_type; typename ArrayTypes<DeviceType>::tdual_int_2d k_lj_type;
typename ArrayTypes<DeviceType>::t_int_2d d_lj_type; typename ArrayTypes<DeviceType>::t_int_2d d_lj_type;