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fixes

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This commit is contained in:
alphataubio
2024-07-07 02:59:43 -04:00
parent c3f76dcc81
commit 62ac8d0ab3
3 changed files with 34 additions and 14 deletions
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2
examples/PACKAGES/cgspica/sds-monolayer/in.sds-regular
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@ -5,7 +5,7 @@ dimension 3
atom_style full atom_style full
processors * * 1 processors * * 1
pair_style lj/spica/coul/long 15.0 pair_style lj/spica/coul/long 15.0
bond_style harmonic bond_style harmonic
angle_style spica angle_style spica
special_bonds lj/coul 0.0 0.0 1.0 special_bonds lj/coul 0.0 0.0 1.0

37
src/KOKKOS/angle_spica_kokkos.cpp
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@ -87,14 +87,27 @@ void AngleSPICAKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
d_vatom = k_vatom.template view<DeviceType>(); d_vatom = k_vatom.template view<DeviceType>();
} }
atomKK->sync(execution_space,datamask_read);
k_k.template sync<DeviceType>(); k_k.template sync<DeviceType>();
k_theta0.template sync<DeviceType>(); k_theta0.template sync<DeviceType>();
k_repscale.template sync<DeviceType>();
k_lj_type.template sync<DeviceType>();
k_lj1.template sync<DeviceType>();
k_lj2.template sync<DeviceType>();
k_lj3.template sync<DeviceType>();
k_lj4.template sync<DeviceType>();
k_rminsq.template sync<DeviceType>();
k_emin.template sync<DeviceType>();
if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
else atomKK->modified(execution_space,F_MASK);
x = atomKK->k_x.template view<DeviceType>(); x = atomKK->k_x.template view<DeviceType>();
f = atomKK->k_f.template view<DeviceType>(); f = atomKK->k_f.template view<DeviceType>();
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;
atomKK->k_type.template sync<DeviceType>();
d_type = atomKK->k_type.template 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;
@ -312,9 +325,13 @@ void AngleSPICAKokkos<DeviceType>::allocate()
int nangletypes = atom->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 = atom->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);
@ -332,7 +349,6 @@ void AngleSPICAKokkos<DeviceType>::allocate()
d_lj4 = k_lj4.template view<DeviceType>(); d_lj4 = k_lj4.template view<DeviceType>();
d_rminsq = k_rminsq.template view<DeviceType>(); d_rminsq = k_rminsq.template view<DeviceType>();
d_emin = k_emin.template view<DeviceType>(); d_emin = k_emin.template view<DeviceType>();
} }
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
@ -373,14 +389,6 @@ void AngleSPICAKokkos<DeviceType>::init_style()
k_lj4.template modify<LMPHostType>(); k_lj4.template modify<LMPHostType>();
k_rminsq.template modify<LMPHostType>(); k_rminsq.template modify<LMPHostType>();
k_emin.template modify<LMPHostType>(); k_emin.template modify<LMPHostType>();
k_lj_type.template sync<DeviceType>();
k_lj1.template sync<DeviceType>();
k_lj2.template sync<DeviceType>();
k_lj3.template sync<DeviceType>();
k_lj4.template sync<DeviceType>();
k_rminsq.template sync<DeviceType>();
k_emin.template sync<DeviceType>();
} }
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
@ -396,10 +404,17 @@ 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>();
Kokkos::printf("*** AngleSPICAKokkos<DeviceType>::coeff\n");
} }
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
@ -415,10 +430,14 @@ 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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@ -81,10 +81,11 @@ class AngleSPICAKokkos : public AngleSPICA {
int nlocal,newton_bond; int nlocal,newton_bond;
int eflag,vflag; int eflag,vflag;
typename ArrayTypes<DeviceType>::t_int_1d d_type; typename ArrayTypes<DeviceType>::tdual_int_1d k_setflag;
typename ArrayTypes<DeviceType>::t_int_1d d_setflag, 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_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_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;