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avoid segfaults with Kokkos threads

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This commit is contained in:
Axel Kohlmeyer
2022-05-17 23:41:46 -04:00
parent e94275391c
commit 15a727a7ff
1 changed files with 24 additions and 20 deletions
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44
src/KOKKOS/pair_pace_kokkos.cpp
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@ -84,11 +84,13 @@ PairPACEKokkos<DeviceType>::~PairPACEKokkos()
// deallocate views of views in serial to prevent issues in Kokkos tools
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();
if (k_splines_gk.h_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();
}
}
}
}
@ -100,7 +102,7 @@ void PairPACEKokkos<DeviceType>::grow(int natom, int maxneigh)
{
auto basis_set = aceimpl->basis_set;
if (A.extent(0) < natom) {
if ((int)A.extent(0) < natom) {
memoryKK->realloc_kokkos(A, "pace:A", natom, nelements, nradmax + 1, (lmax + 1) * (lmax + 1));
memoryKK->realloc_kokkos(A_rank1, "pace:A_rank1", natom, nelements, nradbase);
@ -122,7 +124,7 @@ void PairPACEKokkos<DeviceType>::grow(int natom, int maxneigh)
memoryKK->realloc_kokkos(dB_flatten, "pace:dB_flatten", natom, idx_rho_max, basis_set->rankmax);
}
if (ylm.extent(0) < natom || ylm.extent(1) < maxneigh) {
if (((int)ylm.extent(0) < natom) || ((int)ylm.extent(1) < maxneigh)) {
// radial functions
memoryKK->realloc_kokkos(fr, "pace:fr", natom, maxneigh, nradmax, lmax + 1);
@ -179,7 +181,7 @@ void PairPACEKokkos<DeviceType>::copy_pertype()
h_E0vals(n)= basis_set->E0vals(n);
const int ndensity = h_ndensity(n) = basis_set->map_embedding_specifications.at(n).ndensity;
h_ndensity(n) = basis_set->map_embedding_specifications.at(n).ndensity;
string npoti = basis_set->map_embedding_specifications.at(n).npoti;
if (npoti == "FinnisSinclair")
@ -853,7 +855,6 @@ void PairPACEKokkos<DeviceType>::operator() (TagPairPACEComputeAi, const typenam
int ii = team.team_rank() + team.team_size() * (team.league_rank() %
((chunk_size+team.team_size()-1)/team.team_size()));
if (ii >= chunk_size) return;
const int i = d_ilist[ii + chunk_offset];
// Extract the neighbor number
const int jj = team.league_rank() / ((chunk_size+team.team_size()-1)/team.team_size());
@ -887,8 +888,6 @@ template<class DeviceType>
KOKKOS_INLINE_FUNCTION
void PairPACEKokkos<DeviceType>::operator() (TagPairPACEConjugateAi, const int& ii) const
{
const int i = d_ilist[ii + chunk_offset];
//complex conjugate A's (for NEGATIVE (-m) terms)
// for rank > 1
for (int mu_j = 0; mu_j < nelements; mu_j++) {
@ -1082,8 +1081,6 @@ void PairPACEKokkos<DeviceType>::operator() (TagPairPACEComputeDerivative, const
const int itype = type(i);
const double scale = d_scale(itype,itype);
int j = d_nearest(ii,jj);
const int mu_j = d_mu(ii, jj);
double r_hat[3];
r_hat[0] = d_rhats(ii, jj, 0);
@ -1553,8 +1550,9 @@ void PairPACEKokkos<DeviceType>::FS_values_and_derivatives(const int ii, double
template<class DeviceType>
KOKKOS_INLINE_FUNCTION
void PairPACEKokkos<DeviceType>::evaluate_splines(const int ii, const int jj, double r, int nradbase_c, int nradial_c, int mu_i,
int mu_j) const
void PairPACEKokkos<DeviceType>::evaluate_splines(const int ii, const int jj, double r,
int /*nradbase_c*/, int /*nradial_c*/,
int mu_i, int mu_j) const
{
auto &spline_gk = k_splines_gk.template view<DeviceType>()(mu_i, mu_j);
auto &spline_rnl = k_splines_rnl.template view<DeviceType>()(mu_i, mu_j);
@ -1563,8 +1561,8 @@ void PairPACEKokkos<DeviceType>::evaluate_splines(const int ii, const int jj, do
spline_gk.calcSplines(ii, jj, r, gr, dgr);
spline_rnl.calcSplines(ii, jj, r, d_values, d_derivatives);
for (int kk = 0; kk < fr.extent(2); kk++) {
for (int ll = 0; ll < fr.extent(3); ll++) {
for (int kk = 0; kk < (int)fr.extent(2); kk++) {
for (int ll = 0; ll < (int)fr.extent(3); ll++) {
const int flatten = kk*fr.extent(3) + ll;
fr(ii, jj, kk, ll) = d_values(ii, jj, flatten);
dfr(ii, jj, kk, ll) = d_derivatives(ii, jj, flatten);
@ -1704,9 +1702,15 @@ double PairPACEKokkos<DeviceType>::memory_usage()
bytes += memoryKK->memory_usage(cl);
bytes += memoryKK->memory_usage(dl);
for (int i = 0; i < nelements; i++)
for (int j = 0; j < nelements; j++)
bytes += k_splines_gk.h_view(i, j).memory_usage();
if (k_splines_gk.h_view.data()) {
for (int i = 0; i < nelements; i++) {
for (int j = 0; j < nelements; j++) {
bytes += k_splines_gk.h_view(i, j).memory_usage();
bytes += k_splines_rnl.h_view(i, j).memory_usage();
bytes += k_splines_hc.h_view(i, j).memory_usage();
}
}
}
return bytes;
}