Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

[fix] Allocate wave-function from memory pool #784

Merged
merged 1 commit into from
Nov 24, 2022
Merged

[fix] Allocate wave-function from memory pool #784

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
1 commit
Select commit
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
6 changes: 3 additions & 3 deletions src/SDDK/wave_functions.hpp
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -397,8 +397,8 @@ class Wave_functions_base
num_sc_ = num_spins(2);
}
for (int is = 0; is < num_sc_.get(); is++) {
data_[is] = sddk::mdarray<std::complex<T>, 2>(num_pw_ + num_mt_, num_wf_.get(), default_mem__,
"Wave_functions_base::data_");
data_[is] = sddk::mdarray<std::complex<T>, 2>(num_pw_ + num_mt_, num_wf_.get(),
sddk::get_memory_pool(default_mem__), "Wave_functions_base::data_");
}
}

Expand Down Expand Up @@ -493,7 +493,7 @@ class Wave_functions_base
allocate(sddk::memory_t mem__)
{
for (int s = 0; s < num_sc_.get(); s++) {
data_[s].allocate(get_memory_pool(mem__));
data_[s].allocate(sddk::get_memory_pool(mem__));
}
}

Expand Down
2 changes: 2 additions & 0 deletions src/band/davidson.hpp
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -138,6 +138,7 @@ davidson(Hamiltonian_k<T>& Hk__, wf::num_bands num_bands__, wf::num_mag_dims num
{
PROFILE("sirius::davidson");

PROFILE_START("sirius::davidson|init");
auto& ctx = Hk__.H0().ctx();
ctx.print_memory_usage(__FILE__, __LINE__);

Expand Down Expand Up @@ -317,6 +318,7 @@ davidson(Hamiltonian_k<T>& Hk__, wf::num_bands num_bands__, wf::num_mag_dims num
<< " non-collinear : " << nc_mag << std::endl
<< " number of extra phi : " << num_extra_phi << std::endl;
}
PROFILE_STOP("sirius::davidson|init");

PROFILE_START("sirius::davidson|iter");
for (int ispin_step = 0; ispin_step < num_spinors; ispin_step++) {
Expand Down
21 changes: 10 additions & 11 deletions src/context/simulation_context.cpp
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -593,9 +593,9 @@ Simulation_context::initialize()

/* setup BLACS grid */
if (std_solver.is_parallel()) {
blacs_grid_ = std::unique_ptr<sddk::BLACS_grid>(new sddk::BLACS_grid(comm_band(), npr, npc));
blacs_grid_ = std::make_unique<sddk::BLACS_grid>(comm_band(), npr, npc);
} else {
blacs_grid_ = std::unique_ptr<sddk::BLACS_grid>(new sddk::BLACS_grid(sddk::Communicator::self(), 1, 1));
blacs_grid_ = std::make_unique<sddk::BLACS_grid>(sddk::Communicator::self(), 1, 1);
}

/* setup the cyclic block size */
Expand Down Expand Up @@ -1002,13 +1002,13 @@ Simulation_context::update()
auto spl_z = split_fft_z(fft_coarse_grid_[2], comm_fft_coarse());

/* create spfft buffer for coarse transform */
spfft_grid_coarse_ = std::unique_ptr<spfft::Grid>(new spfft::Grid(
fft_coarse_grid_[0], fft_coarse_grid_[1], fft_coarse_grid_[2], gvec_coarse_fft_->zcol_count_fft(),
spl_z.local_size(), spfft_pu, -1, comm_fft_coarse().mpi_comm(), SPFFT_EXCH_DEFAULT));
spfft_grid_coarse_ = std::make_unique<spfft::Grid>(fft_coarse_grid_[0], fft_coarse_grid_[1],
fft_coarse_grid_[2], gvec_coarse_fft_->zcol_count_fft(),
spl_z.local_size(), spfft_pu, -1, comm_fft_coarse().mpi_comm(), SPFFT_EXCH_DEFAULT);
#ifdef USE_FP32
spfft_grid_coarse_float_ = std::unique_ptr<spfft::GridFloat>(new spfft::GridFloat(
fft_coarse_grid_[0], fft_coarse_grid_[1], fft_coarse_grid_[2], gvec_coarse_fft_->zcol_count_fft(),
spl_z.local_size(), spfft_pu, -1, comm_fft_coarse().mpi_comm(), SPFFT_EXCH_DEFAULT));
spfft_grid_coarse_float_ = std::make_unique<spfft::GridFloat>(fft_coarse_grid_[0], fft_coarse_grid_[1],
fft_coarse_grid_[2], gvec_coarse_fft_->zcol_count_fft(), spl_z.local_size(), spfft_pu, -1,
comm_fft_coarse().mpi_comm(), SPFFT_EXCH_DEFAULT);
#endif
/* create spfft transformations */
const auto fft_type_coarse = gvec_coarse().reduced() ? SPFFT_TRANS_R2C : SPFFT_TRANS_C2C;
Expand Down Expand Up @@ -1289,8 +1289,7 @@ Simulation_context::update()
}
for (int iat = 0; iat < unit_cell().num_atom_types(); iat++) {
if (unit_cell().atom_type(iat).augment() && unit_cell().atom_type(iat).num_atoms() > 0) {
augmentation_op_[iat] = std::unique_ptr<Augmentation_operator>(
new Augmentation_operator(unit_cell().atom_type(iat), gvec()));
augmentation_op_[iat] = std::make_unique<Augmentation_operator>(unit_cell().atom_type(iat), gvec());
augmentation_op_[iat]->generate_pw_coeffs(aug_ri(), gvec_tp_, *mp, mpd);
} else {
augmentation_op_[iat] = nullptr;
Expand Down Expand Up @@ -1589,7 +1588,7 @@ Simulation_context::init_comm()
/* here we know the number of ranks for band parallelization */

/* if we have multiple ranks per node and band parallelization, switch to parallel FFT for coarse mesh */
if (sddk::num_ranks_per_node() > 1 && comm_band().size() > 1) {
if ((npr == npb) || (sddk::num_ranks_per_node() > acc::num_devices() && comm_band().size() > 1)) {
cfg().control().fft_mode("parallel");
}

Expand Down