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Small code cleanup

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This commit is contained in:
Stan Moore
2024-09-23 15:12:30 -06:00
parent 2429c89eae
commit 2e05cfeea9
4 changed files with 24 additions and 20 deletions
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20
src/KOKKOS/pair_pace_extrapolation_kokkos.cpp
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@ -84,7 +84,15 @@ PairPACEExtrapolationKokkos<DeviceType>::~PairPACEExtrapolationKokkos()
memoryKK->destroy_kokkos(k_eatom,eatom);
memoryKK->destroy_kokkos(k_vatom,vatom);
// deallocate views of views in serial to prevent issues in Kokkos tools
deallocate_views_of_views();
}
/* ---------------------------------------------------------------------- */
template<class DeviceType>
void PairPACEExtrapolationKokkos<DeviceType>::deallocate_views_of_views()
{
// deallocate views of views in serial to prevent race conditions
if (k_splines_gk.h_view.data()) {
for (int i = 0; i < nelements; i++) {
@ -244,15 +252,7 @@ void PairPACEExtrapolationKokkos<DeviceType>::copy_splines()
{
auto basis_set = aceimpl->basis_set;
if (k_splines_gk.d_view.data()) {
for (int i = 0; i < nelements; i++) {
for (int j = 0; j < nelements; j++) {
k_splines_gk.h_view(i, j).deallocate();
k_splines_rnl.h_view(i, j).deallocate();
k_splines_hc.h_view(i, j).deallocate();
}
}
}
deallocate_views_of_views();
k_splines_gk = Kokkos::DualView<SplineInterpolatorKokkos**, DeviceType>("pace:splines_gk", nelements, nelements);
k_splines_rnl = Kokkos::DualView<SplineInterpolatorKokkos**, DeviceType>("pace:splines_rnl", nelements, nelements);

2
src/KOKKOS/pair_pace_extrapolation_kokkos.h
View File

@ -296,6 +296,8 @@ class PairPACEExtrapolationKokkos : public PairPACEExtrapolation {
t_ace_3d3 f_ij;
void deallocate_views_of_views();
public:
struct SplineInterpolatorKokkos {
int ntot, nlut, num_of_functions;

20
src/KOKKOS/pair_pace_kokkos.cpp
View File

@ -84,7 +84,15 @@ PairPACEKokkos<DeviceType>::~PairPACEKokkos()
memoryKK->destroy_kokkos(k_eatom,eatom);
memoryKK->destroy_kokkos(k_vatom,vatom);
// deallocate views of views in serial to prevent issues in Kokkos tools
deallocate_views_of_views();
}
/* ---------------------------------------------------------------------- */
template<class DeviceType>
void PairPACEKokkos<DeviceType>::deallocate_views_of_views()
{
// deallocate views of views in serial to prevent race conditions
if (k_splines_gk.h_view.data()) {
for (int i = 0; i < nelements; i++) {
@ -240,15 +248,7 @@ void PairPACEKokkos<DeviceType>::copy_splines()
{
auto basis_set = aceimpl->basis_set;
if (k_splines_gk.d_view.data()) {
for (int i = 0; i < nelements; i++) {
for (int j = 0; j < nelements; j++) {
k_splines_gk.h_view(i, j).deallocate();
k_splines_rnl.h_view(i, j).deallocate();
k_splines_hc.h_view(i, j).deallocate();
}
}
}
deallocate_views_of_views();
k_splines_gk = Kokkos::DualView<SplineInterpolatorKokkos**, DeviceType>("pace:splines_gk", nelements, nelements);
k_splines_rnl = Kokkos::DualView<SplineInterpolatorKokkos**, DeviceType>("pace:splines_rnl", nelements, nelements);

2
src/KOKKOS/pair_pace_kokkos.h
View File

@ -283,6 +283,8 @@ class PairPACEKokkos : public PairPACE {
t_ace_3d3 f_ij;
void deallocate_views_of_views();
public:
struct SplineInterpolatorKokkos {
int ntot, nlut, num_of_functions;