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fixes

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This commit is contained in:
alphataubio
2024-06-04 20:45:47 -04:00
parent 657befa959
commit 6bbd3be1a9
1 changed files with 13 additions and 13 deletions
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26
src/KOKKOS/angle_spica_kokkos.cpp
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@ -36,7 +36,7 @@ static constexpr double SMALL = 0.001;
/* ---------------------------------------------------------------------- */
template<class DeviceType>
AngleSPICAKokkos<DeviceType>::AngleSPICAKokkos(LAMMPS *lmp) : AngleHarmonic(lmp)
AngleSPICAKokkos<DeviceType>::AngleSPICAKokkos(LAMMPS *lmp) : AngleSPICA(lmp)
{
atomKK = (AtomKokkos *) atom;
neighborKK = (NeighborKokkos *) neighbor;
@ -103,15 +103,15 @@ void AngleSPICAKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
if (evflag) {
if (newton_bond) {
Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagAngleHarmonicCompute<1,1> >(0,nanglelist),*this,ev);
Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagAngleSPICACompute<1,1> >(0,nanglelist),*this,ev);
} else {
Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagAngleHarmonicCompute<0,1> >(0,nanglelist),*this,ev);
Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagAngleSPICACompute<0,1> >(0,nanglelist),*this,ev);
}
} else {
if (newton_bond) {
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagAngleHarmonicCompute<1,0> >(0,nanglelist),*this);
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagAngleSPICACompute<1,0> >(0,nanglelist),*this);
} else {
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagAngleHarmonicCompute<0,0> >(0,nanglelist),*this);
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagAngleSPICACompute<0,0> >(0,nanglelist),*this);
}
}
@ -141,7 +141,7 @@ void AngleSPICAKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
template<class DeviceType>
template<int NEWTON_BOND, int EVFLAG>
KOKKOS_INLINE_FUNCTION
void AngleSPICAKokkos<DeviceType>::operator()(TagAngleHarmonicCompute<NEWTON_BOND,EVFLAG>, const int &n, EV_FLOAT& ev) const {
void AngleSPICAKokkos<DeviceType>::operator()(TagAngleSPICACompute<NEWTON_BOND,EVFLAG>, const int &n, EV_FLOAT& ev) const {
// The f array is atomic
Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,Kokkos::MemoryTraits<Kokkos::Atomic|Kokkos::Unmanaged> > a_f = f;
@ -294,9 +294,9 @@ void AngleSPICAKokkos<DeviceType>::operator()(TagAngleHarmonicCompute<NEWTON_BON
template<class DeviceType>
template<int NEWTON_BOND, int EVFLAG>
KOKKOS_INLINE_FUNCTION
void AngleSPICAKokkos<DeviceType>::operator()(TagAngleHarmonicCompute<NEWTON_BOND,EVFLAG>, const int &n) const {
void AngleSPICAKokkos<DeviceType>::operator()(TagAngleSPICACompute<NEWTON_BOND,EVFLAG>, const int &n) const {
EV_FLOAT ev;
this->template operator()<NEWTON_BOND,EVFLAG>(TagAngleHarmonicCompute<NEWTON_BOND,EVFLAG>(), n, ev);
this->template operator()<NEWTON_BOND,EVFLAG>(TagAngleSPICACompute<NEWTON_BOND,EVFLAG>(), n, ev);
}
/* ---------------------------------------------------------------------- */
@ -304,11 +304,11 @@ void AngleSPICAKokkos<DeviceType>::operator()(TagAngleHarmonicCompute<NEWTON_BON
template<class DeviceType>
void AngleSPICAKokkos<DeviceType>::allocate()
{
AngleHarmonic::allocate();
AngleSPICA::allocate();
int n = atom->nangletypes;
k_k = typename ArrayTypes<DeviceType>::tdual_ffloat_1d("AngleHarmonic::k",n+1);
k_theta0 = typename ArrayTypes<DeviceType>::tdual_ffloat_1d("AngleHarmonic::theta0",n+1);
k_k = typename ArrayTypes<DeviceType>::tdual_ffloat_1d("AngleSPICA::k",n+1);
k_theta0 = typename ArrayTypes<DeviceType>::tdual_ffloat_1d("AngleSPICA::theta0",n+1);
d_k = k_k.template view<DeviceType>();
d_theta0 = k_theta0.template view<DeviceType>();
@ -321,7 +321,7 @@ void AngleSPICAKokkos<DeviceType>::allocate()
template<class DeviceType>
void AngleSPICAKokkos<DeviceType>::coeff(int narg, char **arg)
{
AngleHarmonic::coeff(narg, arg);
AngleSPICA::coeff(narg, arg);
int n = atom->nangletypes;
for (int i = 1; i <= n; i++) {
@ -340,7 +340,7 @@ void AngleSPICAKokkos<DeviceType>::coeff(int narg, char **arg)
template<class DeviceType>
void AngleSPICAKokkos<DeviceType>::read_restart(FILE *fp)
{
AngleHarmonic::read_restart(fp);
AngleSPICA::read_restart(fp);
int n = atom->nangletypes;
for (int i = 1; i <= n; i++) {