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Parallelize neighbor list construction with OpenMP #7390

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Parallelize neighbor list construction with OpenMP #7390

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21 changes: 16 additions & 5 deletions source/source_cell/module_neighlist/bin_manager.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -118,13 +118,19 @@ void BinManager::build_atom_neighbors(
{
assert(atoms.size() == neighbor_list.numneigh.size());

double sradius2 = sradius * sradius;
const double sradius2 = sradius * sradius;
const int natoms = static_cast<int>(atoms.size());

neighbor_list.reset();

for (int i = 0; i < atoms.size(); i++)
std::vector<std::vector<int>> neighbor_ids(natoms);

#ifdef _OPENMP
#pragma omp parallel for schedule(dynamic, 16)
#endif
for (int i = 0; i < natoms; i++)
{
std::vector<int> neigh_tmp;
std::vector<int>& neigh_tmp = neighbor_ids[i];

int ix = std::min(
std::max(int((atoms[i].position_x - x_min) / bin_sizex), 0),
Expand Down Expand Up @@ -174,7 +180,12 @@ void BinManager::build_atom_neighbors(
}
}
}
int n = neigh_tmp.size();
}

for (int i = 0; i < natoms; i++)
{
const std::vector<int>& neigh_tmp = neighbor_ids[i];
int n = static_cast<int>(neigh_tmp.size());

//std::cout<<n<<std::endl;

Expand All @@ -199,4 +210,4 @@ void BinManager::clear()
}

bins.clear();
}
}
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