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Merge pull request #2494 from aprilnovak/delete-tally

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85.02

/src/state_point.cpp

#include "openmc/state_point.h"

#include <algorithm>
#include <cstdint> // for int64_t
#include <string>

#include "xtensor/xbuilder.hpp" // for empty_like
#include "xtensor/xview.hpp"
#include <fmt/core.h>

#include "openmc/bank.h"
#include "openmc/capi.h"
#include "openmc/constants.h"
#include "openmc/eigenvalue.h"
#include "openmc/error.h"
#include "openmc/file_utils.h"
#include "openmc/hdf5_interface.h"
#include "openmc/mesh.h"
#include "openmc/message_passing.h"
#include "openmc/mgxs_interface.h"
#include "openmc/nuclide.h"
#include "openmc/output.h"
#include "openmc/settings.h"
#include "openmc/simulation.h"
#include "openmc/tallies/derivative.h"
#include "openmc/tallies/filter.h"
#include "openmc/tallies/filter_mesh.h"
#include "openmc/tallies/tally.h"
#include "openmc/timer.h"
#include "openmc/vector.h"

namespace openmc {

extern "C" int openmc_statepoint_write(const char* filename, bool* write_source)
{
  simulation::time_statepoint.start();

  // If a nullptr is passed in, we assume that the user
  // wants a default name for this, of the form like output/statepoint.20.h5
  std::string filename_;
  if (filename) {
    filename_ = filename;
  } else {
    // Determine width for zero padding
    int w = std::to_string(settings::n_max_batches).size();

    // Set filename for state point
    filename_ = fmt::format("{0}statepoint.{1:0{2}}.h5", settings::path_output,
      simulation::current_batch, w);
  }

  // If a file name was specified, ensure it has .h5 file extension
  const auto extension = get_file_extension(filename_);
  if (extension == "") {
    filename_.append(".h5");
  } else if (extension != "h5") {
    warning("openmc_statepoint_write was passed a file extension differing "
            "from .h5, but an hdf5 file will be written.");
  }

  // Determine whether or not to write the source bank
  bool write_source_ = write_source ? *write_source : true;

  // Write message
  write_message("Creating state point " + filename_ + "...", 5);

  hid_t file_id;
  if (mpi::master) {
    // Create statepoint file
    file_id = file_open(filename_, 'w');

    // Write file type
    write_attribute(file_id, "filetype", "statepoint");

    // Write revision number for state point file
    write_attribute(file_id, "version", VERSION_STATEPOINT);

    // Write OpenMC version
    write_attribute(file_id, "openmc_version", VERSION);
#ifdef GIT_SHA1
    write_attribute(file_id, "git_sha1", GIT_SHA1);
#endif

    // Write current date and time
    write_attribute(file_id, "date_and_time", time_stamp());

    // Write path to input
    write_attribute(file_id, "path", settings::path_input);

    // Write out random number seed
    write_dataset(file_id, "seed", openmc_get_seed());

    // Write run information
    write_dataset(file_id, "energy_mode",
      settings::run_CE ? "continuous-energy" : "multi-group");
    switch (settings::run_mode) {
    case RunMode::FIXED_SOURCE:
      write_dataset(file_id, "run_mode", "fixed source");
      break;
    case RunMode::EIGENVALUE:
      write_dataset(file_id, "run_mode", "eigenvalue");
      break;
    default:
      break;
    }
    write_attribute(file_id, "photon_transport", settings::photon_transport);
    write_dataset(file_id, "n_particles", settings::n_particles);
    write_dataset(file_id, "n_batches", settings::n_batches);

    // Write out current batch number
    write_dataset(file_id, "current_batch", simulation::current_batch);

    // Indicate whether source bank is stored in statepoint
    write_attribute(file_id, "source_present", write_source_);

    // Write out information for eigenvalue run
    if (settings::run_mode == RunMode::EIGENVALUE)
      write_eigenvalue_hdf5(file_id);

    hid_t tallies_group = create_group(file_id, "tallies");

    // Write meshes
    meshes_to_hdf5(tallies_group);

    // Write information for derivatives
    if (!model::tally_derivs.empty()) {
      hid_t derivs_group = create_group(tallies_group, "derivatives");
      for (const auto& deriv : model::tally_derivs) {
        hid_t deriv_group =
          create_group(derivs_group, "derivative " + std::to_string(deriv.id));
        write_dataset(deriv_group, "material", deriv.diff_material);
        if (deriv.variable == DerivativeVariable::DENSITY) {
          write_dataset(deriv_group, "independent variable", "density");
        } else if (deriv.variable == DerivativeVariable::NUCLIDE_DENSITY) {
          write_dataset(deriv_group, "independent variable", "nuclide_density");
          write_dataset(
            deriv_group, "nuclide", data::nuclides[deriv.diff_nuclide]->name_);
        } else if (deriv.variable == DerivativeVariable::TEMPERATURE) {
          write_dataset(deriv_group, "independent variable", "temperature");
        } else {
          fatal_error("Independent variable for derivative " +
                      std::to_string(deriv.id) +
                      " not defined in state_point.cpp");
        }
        close_group(deriv_group);
      }
      close_group(derivs_group);
    }

    // Write information for filters
    hid_t filters_group = create_group(tallies_group, "filters");
    write_attribute(filters_group, "n_filters", model::tally_filters.size());
    if (!model::tally_filters.empty()) {
      // Write filter IDs
      vector<int32_t> filter_ids;
      filter_ids.reserve(model::tally_filters.size());
      for (const auto& filt : model::tally_filters)
        filter_ids.push_back(filt->id());
      write_attribute(filters_group, "ids", filter_ids);

      // Write info for each filter
      for (const auto& filt : model::tally_filters) {
        hid_t filter_group =
          create_group(filters_group, "filter " + std::to_string(filt->id()));
        filt->to_statepoint(filter_group);
        close_group(filter_group);
      }
    }
    close_group(filters_group);

    // Write information for tallies
    write_attribute(tallies_group, "n_tallies", model::tallies.size());
    if (!model::tallies.empty()) {
      // Write tally IDs
      vector<int32_t> tally_ids;
      tally_ids.reserve(model::tallies.size());
      for (const auto& tally : model::tallies)
        tally_ids.push_back(tally->id_);
      write_attribute(tallies_group, "ids", tally_ids);

      // Write all tally information except results
      for (const auto& tally : model::tallies) {
        hid_t tally_group =
          create_group(tallies_group, "tally " + std::to_string(tally->id_));

        write_dataset(tally_group, "name", tally->name_);

        if (tally->writable_) {
          write_attribute(tally_group, "internal", 0);
        } else {
          write_attribute(tally_group, "internal", 1);
          close_group(tally_group);
          continue;
        }

        if (tally->estimator_ == TallyEstimator::ANALOG) {
          write_dataset(tally_group, "estimator", "analog");
        } else if (tally->estimator_ == TallyEstimator::TRACKLENGTH) {
          write_dataset(tally_group, "estimator", "tracklength");
        } else if (tally->estimator_ == TallyEstimator::COLLISION) {
          write_dataset(tally_group, "estimator", "collision");
        }

        write_dataset(tally_group, "n_realizations", tally->n_realizations_);

        // Write the ID of each filter attached to this tally
        write_dataset(tally_group, "n_filters", tally->filters().size());
        if (!tally->filters().empty()) {
          vector<int32_t> filter_ids;
          filter_ids.reserve(tally->filters().size());
          for (auto i_filt : tally->filters())
            filter_ids.push_back(model::tally_filters[i_filt]->id());
          write_dataset(tally_group, "filters", filter_ids);
        }

        // Write the nuclides this tally scores
        vector<std::string> nuclides;
        for (auto i_nuclide : tally->nuclides_) {
          if (i_nuclide == -1) {
            nuclides.push_back("total");
          } else {
            if (settings::run_CE) {
              nuclides.push_back(data::nuclides[i_nuclide]->name_);
            } else {
              nuclides.push_back(data::mg.nuclides_[i_nuclide].name);
            }
          }
        }
        write_dataset(tally_group, "nuclides", nuclides);

        if (tally->deriv_ != C_NONE)
          write_dataset(
            tally_group, "derivative", model::tally_derivs[tally->deriv_].id);

        // Write the tally score bins
        vector<std::string> scores;
        for (auto sc : tally->scores_)
          scores.push_back(reaction_name(sc));
        write_dataset(tally_group, "n_score_bins", scores.size());
        write_dataset(tally_group, "score_bins", scores);

        close_group(tally_group);
      }
    }

    if (settings::reduce_tallies) {
      // Write global tallies
      write_dataset(file_id, "global_tallies", simulation::global_tallies);

      // Write tallies
      if (model::active_tallies.size() > 0) {
        // Indicate that tallies are on
        write_attribute(file_id, "tallies_present", 1);

        // Write all tally results
        for (const auto& tally : model::tallies) {
          if (!tally->writable_)
            continue;
          // Write sum and sum_sq for each bin
          std::string name = "tally " + std::to_string(tally->id_);
          hid_t tally_group = open_group(tallies_group, name.c_str());
          auto& results = tally->results_;
          write_tally_results(tally_group, results.shape()[0],
            results.shape()[1], results.data());
          close_group(tally_group);
        }
      } else {
        // Indicate tallies are off
        write_attribute(file_id, "tallies_present", 0);
      }
    }

    close_group(tallies_group);
  }

  // Check for the no-tally-reduction method
  if (!settings::reduce_tallies) {
    // If using the no-tally-reduction method, we need to collect tally
    // results before writing them to the state point file.
    write_tally_results_nr(file_id);

  } else if (mpi::master) {
    // Write number of global realizations
    write_dataset(file_id, "n_realizations", simulation::n_realizations);
  }

  if (mpi::master) {
    // Write out the runtime metrics.
    using namespace simulation;
    hid_t runtime_group = create_group(file_id, "runtime");
    write_dataset(
      runtime_group, "total initialization", time_initialize.elapsed());
    write_dataset(
      runtime_group, "reading cross sections", time_read_xs.elapsed());
    write_dataset(runtime_group, "simulation",
      time_inactive.elapsed() + time_active.elapsed());
    write_dataset(runtime_group, "transport", time_transport.elapsed());
    if (settings::run_mode == RunMode::EIGENVALUE) {
      write_dataset(runtime_group, "inactive batches", time_inactive.elapsed());
    }
    write_dataset(runtime_group, "active batches", time_active.elapsed());
    if (settings::run_mode == RunMode::EIGENVALUE) {
      write_dataset(
        runtime_group, "synchronizing fission bank", time_bank.elapsed());
      write_dataset(
        runtime_group, "sampling source sites", time_bank_sample.elapsed());
      write_dataset(
        runtime_group, "SEND-RECV source sites", time_bank_sendrecv.elapsed());
    }
    write_dataset(
      runtime_group, "accumulating tallies", time_tallies.elapsed());
    write_dataset(runtime_group, "total", time_total.elapsed());
    write_dataset(
      runtime_group, "writing statepoints", time_statepoint.elapsed());
    close_group(runtime_group);

    file_close(file_id);
  }

#ifdef PHDF5
  bool parallel = true;
#else
  bool parallel = false;
#endif

  // Write the source bank if desired
  if (write_source_) {
    if (mpi::master || parallel)
      file_id = file_open(filename_, 'a', true);
    write_source_bank(file_id, simulation::source_bank, simulation::work_index);
    if (mpi::master || parallel)
      file_close(file_id);
  }

#if defined(LIBMESH) || defined(DAGMC)
  // write unstructured mesh tally files
  write_unstructured_mesh_results();
#endif

  simulation::time_statepoint.stop();

  return 0;
}

void restart_set_keff()
{
  if (simulation::restart_batch > settings::n_inactive) {
    for (int i = settings::n_inactive; i < simulation::restart_batch; ++i) {
      simulation::k_sum[0] += simulation::k_generation[i];
      simulation::k_sum[1] += std::pow(simulation::k_generation[i], 2);
    }
    int n = settings::gen_per_batch * simulation::n_realizations;
    simulation::keff = simulation::k_sum[0] / n;
  } else {
    simulation::keff = simulation::k_generation.back();
  }
}

void load_state_point()
{
  // Write message
  write_message("Loading state point " + settings::path_statepoint + "...", 5);

  // Open file for reading
  hid_t file_id = file_open(settings::path_statepoint.c_str(), 'r', true);

  // Read filetype
  std::string word;
  read_attribute(file_id, "filetype", word);
  if (word != "statepoint") {
    fatal_error("OpenMC tried to restart from a non-statepoint file.");
  }

  // Read revision number for state point file and make sure it matches with
  // current version
  array<int, 2> array;
  read_attribute(file_id, "version", array);
  if (array != VERSION_STATEPOINT) {
    fatal_error(
      "State point version does not match current version in OpenMC.");
  }

  // Read and overwrite random number seed
  int64_t seed;
  read_dataset(file_id, "seed", seed);
  openmc_set_seed(seed);

  // It is not impossible for a state point to be generated from a CE run but
  // to be loaded in to an MG run (or vice versa), check to prevent that.
  read_dataset(file_id, "energy_mode", word);
  if (word == "multi-group" && settings::run_CE) {
    fatal_error("State point file is from multigroup run but current run is "
                "continous energy.");
  } else if (word == "continuous-energy" && !settings::run_CE) {
    fatal_error("State point file is from continuous-energy run but current "
                "run is multigroup!");
  }

  // Read and overwrite run information except number of batches
  read_dataset(file_id, "run_mode", word);
  if (word == "fixed source") {
    settings::run_mode = RunMode::FIXED_SOURCE;
  } else if (word == "eigenvalue") {
    settings::run_mode = RunMode::EIGENVALUE;
  }
  read_attribute(file_id, "photon_transport", settings::photon_transport);
  read_dataset(file_id, "n_particles", settings::n_particles);
  int temp;
  read_dataset(file_id, "n_batches", temp);

  // Take maximum of statepoint n_batches and input n_batches
  settings::n_batches = std::max(settings::n_batches, temp);

  // Read batch number to restart at
  read_dataset(file_id, "current_batch", simulation::restart_batch);

  if (simulation::restart_batch >= settings::n_max_batches) {
    fatal_error(fmt::format(
      "The number of batches specified for simulation ({}) is smaller"
      " than the number of batches in the restart statepoint file ({})",
      settings::n_max_batches, simulation::restart_batch));
  }

  // Logical flag for source present in statepoint file
  bool source_present;
  read_attribute(file_id, "source_present", source_present);

  // Read information specific to eigenvalue run
  if (settings::run_mode == RunMode::EIGENVALUE) {
    read_dataset(file_id, "n_inactive", temp);
    read_eigenvalue_hdf5(file_id);

    // Take maximum of statepoint n_inactive and input n_inactive
    settings::n_inactive = std::max(settings::n_inactive, temp);

    // Check to make sure source bank is present
    if (settings::path_sourcepoint == settings::path_statepoint &&
        !source_present) {
      fatal_error("Source bank must be contained in statepoint restart file");
    }
  }

  // Read number of realizations for global tallies
  read_dataset(file_id, "n_realizations", simulation::n_realizations);

  // Set k_sum, keff, and current_batch based on whether restart file is part
  // of active cycle or inactive cycle
  if (settings::run_mode == RunMode::EIGENVALUE) {
    restart_set_keff();
  }

  // Set current batch number
  simulation::current_batch = simulation::restart_batch;

  // Read tallies to master. If we are using Parallel HDF5, all processes
  // need to be included in the HDF5 calls.
#ifdef PHDF5
  if (true) {
#else
  if (mpi::master) {
#endif
    // Read global tally data
    read_dataset_lowlevel(file_id, "global_tallies", H5T_NATIVE_DOUBLE, H5S_ALL,
      false, simulation::global_tallies.data());

    // Check if tally results are present
    bool present;
    read_attribute(file_id, "tallies_present", present);

    // Read in sum and sum squared
    if (present) {
      hid_t tallies_group = open_group(file_id, "tallies");

      for (auto& tally : model::tallies) {
        // Read sum, sum_sq, and N for each bin
        std::string name = "tally " + std::to_string(tally->id_);
        hid_t tally_group = open_group(tallies_group, name.c_str());

        int internal = 0;
        if (attribute_exists(tally_group, "internal")) {
          read_attribute(tally_group, "internal", internal);
        }
        if (internal) {
          tally->writable_ = false;
        } else {

          auto& results = tally->results_;
          read_tally_results(tally_group, results.shape()[0],
            results.shape()[1], results.data());
          read_dataset(tally_group, "n_realizations", tally->n_realizations_);
          close_group(tally_group);
        }
      }

      close_group(tallies_group);
    }
  }

  // Read source if in eigenvalue mode
  if (settings::run_mode == RunMode::EIGENVALUE) {

    // Check if source was written out separately
    if (!source_present) {

      // Close statepoint file
      file_close(file_id);

      // Write message
      write_message(
        "Loading source file " + settings::path_sourcepoint + "...", 5);

      // Open source file
      file_id = file_open(settings::path_sourcepoint.c_str(), 'r', true);
    }

    // Read source
    read_source_bank(file_id, simulation::source_bank, true);
  }

  // Close file
  file_close(file_id);
}

hid_t h5banktype()
{
  // Create compound type for position
  hid_t postype = H5Tcreate(H5T_COMPOUND, sizeof(struct Position));
  H5Tinsert(postype, "x", HOFFSET(Position, x), H5T_NATIVE_DOUBLE);
  H5Tinsert(postype, "y", HOFFSET(Position, y), H5T_NATIVE_DOUBLE);
  H5Tinsert(postype, "z", HOFFSET(Position, z), H5T_NATIVE_DOUBLE);

  // Create bank datatype
  //
  // If you make changes to the compound datatype here, make sure you update:
  // - openmc/source.py
  // - openmc/statepoint.py
  // - docs/source/io_formats/statepoint.rst
  // - docs/source/io_formats/source.rst
  hid_t banktype = H5Tcreate(H5T_COMPOUND, sizeof(struct SourceSite));
  H5Tinsert(banktype, "r", HOFFSET(SourceSite, r), postype);
  H5Tinsert(banktype, "u", HOFFSET(SourceSite, u), postype);
  H5Tinsert(banktype, "E", HOFFSET(SourceSite, E), H5T_NATIVE_DOUBLE);
  H5Tinsert(banktype, "time", HOFFSET(SourceSite, time), H5T_NATIVE_DOUBLE);
  H5Tinsert(banktype, "wgt", HOFFSET(SourceSite, wgt), H5T_NATIVE_DOUBLE);
  H5Tinsert(banktype, "delayed_group", HOFFSET(SourceSite, delayed_group),
    H5T_NATIVE_INT);
  H5Tinsert(banktype, "surf_id", HOFFSET(SourceSite, surf_id), H5T_NATIVE_INT);
  H5Tinsert(
    banktype, "particle", HOFFSET(SourceSite, particle), H5T_NATIVE_INT);

  H5Tclose(postype);
  return banktype;
}

void write_source_point(const char* filename, gsl::span<SourceSite> source_bank,
  const vector<int64_t>& bank_index)
{
  // When using parallel HDF5, the file is written to collectively by all
  // processes. With MPI-only, the file is opened and written by the master
  // (note that the call to write_source_bank is by all processes since slave
  // processes need to send source bank data to the master.
#ifdef PHDF5
  bool parallel = true;
#else
  bool parallel = false;
#endif

  if (!filename)
    fatal_error("write_source_point filename needs a nonempty name.");

  std::string filename_(filename);
  const auto extension = get_file_extension(filename_);
  if (extension == "") {
    filename_.append(".h5");
  } else if (extension != "h5") {
    warning("write_source_point was passed a file extension differing "
            "from .h5, but an hdf5 file will be written.");
  }

  hid_t file_id;
  if (mpi::master || parallel) {
    file_id = file_open(filename_.c_str(), 'w', true);
    write_attribute(file_id, "filetype", "source");
  }

  // Get pointer to source bank and write to file
  write_source_bank(file_id, source_bank, bank_index);

  if (mpi::master || parallel)
    file_close(file_id);
}

void write_source_bank(hid_t group_id, gsl::span<SourceSite> source_bank,
  const vector<int64_t>& bank_index)
{
  hid_t banktype = h5banktype();

  // Set total and individual process dataspace sizes for source bank
  int64_t dims_size = bank_index.back();
  int64_t count_size = bank_index[mpi::rank + 1] - bank_index[mpi::rank];

#ifdef PHDF5
  // Set size of total dataspace for all procs and rank
  hsize_t dims[] {static_cast<hsize_t>(dims_size)};
  hid_t dspace = H5Screate_simple(1, dims, nullptr);
  hid_t dset = H5Dcreate(group_id, "source_bank", banktype, dspace, H5P_DEFAULT,
    H5P_DEFAULT, H5P_DEFAULT);

  // Create another data space but for each proc individually
  hsize_t count[] {static_cast<hsize_t>(count_size)};
  hid_t memspace = H5Screate_simple(1, count, nullptr);

  // Select hyperslab for this dataspace
  hsize_t start[] {static_cast<hsize_t>(bank_index[mpi::rank])};
  H5Sselect_hyperslab(dspace, H5S_SELECT_SET, start, nullptr, count, nullptr);

  // Set up the property list for parallel writing
  hid_t plist = H5Pcreate(H5P_DATASET_XFER);
  H5Pset_dxpl_mpio(plist, H5FD_MPIO_COLLECTIVE);

  // Write data to file in parallel
  H5Dwrite(dset, banktype, memspace, dspace, plist, source_bank.data());

  // Free resources
  H5Sclose(dspace);
  H5Sclose(memspace);
  H5Dclose(dset);
  H5Pclose(plist);

#else

  if (mpi::master) {
    // Create dataset big enough to hold all source sites
    hsize_t dims[] {static_cast<hsize_t>(dims_size)};
    hid_t dspace = H5Screate_simple(1, dims, nullptr);
    hid_t dset = H5Dcreate(group_id, "source_bank", banktype, dspace,
      H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT);

    // Save source bank sites since the array is overwritten below
#ifdef OPENMC_MPI
    vector<SourceSite> temp_source {source_bank.begin(), source_bank.end()};
#endif

    for (int i = 0; i < mpi::n_procs; ++i) {
      // Create memory space
      hsize_t count[] {static_cast<hsize_t>(bank_index[i + 1] - bank_index[i])};
      hid_t memspace = H5Screate_simple(1, count, nullptr);

#ifdef OPENMC_MPI
      // Receive source sites from other processes
      if (i > 0)
        MPI_Recv(source_bank.data(), count[0], mpi::source_site, i, i,
          mpi::intracomm, MPI_STATUS_IGNORE);
#endif

      // Select hyperslab for this dataspace
      dspace = H5Dget_space(dset);
      hsize_t start[] {static_cast<hsize_t>(bank_index[i])};
      H5Sselect_hyperslab(
        dspace, H5S_SELECT_SET, start, nullptr, count, nullptr);

      // Write data to hyperslab
      H5Dwrite(
        dset, banktype, memspace, dspace, H5P_DEFAULT, source_bank.data());

      H5Sclose(memspace);
      H5Sclose(dspace);
    }

    // Close all ids
    H5Dclose(dset);

#ifdef OPENMC_MPI
    // Restore state of source bank
    std::copy(temp_source.begin(), temp_source.end(), source_bank.begin());
#endif
  } else {
#ifdef OPENMC_MPI
    MPI_Send(source_bank.data(), count_size, mpi::source_site, 0, mpi::rank,
      mpi::intracomm);
#endif
  }
#endif

  H5Tclose(banktype);
}

// Determine member names of a compound HDF5 datatype
std::string dtype_member_names(hid_t dtype_id)
{
  int nmembers = H5Tget_nmembers(dtype_id);
  std::string names;
  for (int i = 0; i < nmembers; i++) {
    char* name = H5Tget_member_name(dtype_id, i);
    names = names.append(name);
    H5free_memory(name);
    if (i < nmembers - 1)
      names += ", ";
  }
  return names;
}

void read_source_bank(
  hid_t group_id, vector<SourceSite>& sites, bool distribute)
{
  hid_t banktype = h5banktype();

  // Open the dataset
  hid_t dset = H5Dopen(group_id, "source_bank", H5P_DEFAULT);

  // Make sure number of members matches
  hid_t dtype = H5Dget_type(dset);
  auto file_member_names = dtype_member_names(dtype);
  auto bank_member_names = dtype_member_names(banktype);
  if (file_member_names != bank_member_names) {
    fatal_error(fmt::format(
      "Source site attributes in file do not match what is "
      "expected for this version of OpenMC. File attributes = ({}). Expected "
      "attributes = ({})",
      file_member_names, bank_member_names));
  }

  hid_t dspace = H5Dget_space(dset);
  hsize_t n_sites;
  H5Sget_simple_extent_dims(dspace, &n_sites, nullptr);

  // Make sure vector is big enough in case where we're reading entire source on
  // each process
  if (!distribute)
    sites.resize(n_sites);

  hid_t memspace;
  if (distribute) {
    if (simulation::work_index[mpi::n_procs] > n_sites) {
      fatal_error("Number of source sites in source file is less "
                  "than number of source particles per generation.");
    }

    // Create another data space but for each proc individually
    hsize_t n_sites_local = simulation::work_per_rank;
    memspace = H5Screate_simple(1, &n_sites_local, nullptr);

    // Select hyperslab for each process
    hsize_t offset = simulation::work_index[mpi::rank];
    H5Sselect_hyperslab(
      dspace, H5S_SELECT_SET, &offset, nullptr, &n_sites_local, nullptr);
  } else {
    memspace = H5S_ALL;
  }

#ifdef PHDF5
  // Read data in parallel
  hid_t plist = H5Pcreate(H5P_DATASET_XFER);
  H5Pset_dxpl_mpio(plist, H5FD_MPIO_COLLECTIVE);
  H5Dread(dset, banktype, memspace, dspace, plist, sites.data());
  H5Pclose(plist);
#else
  H5Dread(dset, banktype, memspace, dspace, H5P_DEFAULT, sites.data());
#endif

  // Close all ids
  H5Sclose(dspace);
  if (distribute)
    H5Sclose(memspace);
  H5Dclose(dset);
  H5Tclose(banktype);
}

void write_unstructured_mesh_results()
{

  for (auto& tally : model::tallies) {

    vector<std::string> tally_scores;
    for (auto filter_idx : tally->filters()) {
      auto& filter = model::tally_filters[filter_idx];
      if (filter->type() != FilterType::MESH)
        continue;

      // check if the filter uses an unstructured mesh
      auto mesh_filter = dynamic_cast<MeshFilter*>(filter.get());
      auto mesh_idx = mesh_filter->mesh();
      auto umesh =
        dynamic_cast<UnstructuredMesh*>(model::meshes[mesh_idx].get());

      if (!umesh)
        continue;

      if (!umesh->output_)
        continue;

      if (umesh->library() == "moab") {
        if (mpi::master)
          warning(fmt::format(
            "Output for a MOAB mesh (mesh {}) was "
            "requested but will not be written. Please use the Python "
            "API to generated the desired VTK tetrahedral mesh.",
            umesh->id_));
        continue;
      }

      // if this tally has more than one filter, print
      // warning and skip writing the mesh
      if (tally->filters().size() > 1) {
        warning(fmt::format("Skipping unstructured mesh writing for tally "
                            "{}. More than one filter is present on the tally.",
          tally->id_));
        break;
      }

      int n_realizations = tally->n_realizations_;

      for (int score_idx = 0; score_idx < tally->scores_.size(); score_idx++) {
        for (int nuc_idx = 0; nuc_idx < tally->nuclides_.size(); nuc_idx++) {
          // combine the score and nuclide into a name for the value
          auto score_str = fmt::format("{}_{}", tally->score_name(score_idx),
            tally->nuclide_name(nuc_idx));
          // add this score to the mesh
          // (this is in a separate loop because all variables need to be added
          //  to libMesh's equation system before any are initialized, which
          //  happens in set_score_data)
          umesh->add_score(score_str);
        }
      }

      for (int score_idx = 0; score_idx < tally->scores_.size(); score_idx++) {
        for (int nuc_idx = 0; nuc_idx < tally->nuclides_.size(); nuc_idx++) {
          // combine the score and nuclide into a name for the value
          auto score_str = fmt::format("{}_{}", tally->score_name(score_idx),
            tally->nuclide_name(nuc_idx));

          // index for this nuclide and score
          int nuc_score_idx = score_idx + nuc_idx * tally->scores_.size();

          // construct result vectors
          vector<double> mean_vec(umesh->n_bins()),
            std_dev_vec(umesh->n_bins());
          for (int j = 0; j < tally->results_.shape()[0]; j++) {
            // get the volume for this bin
            double volume = umesh->volume(j);
            // compute the mean
            double mean = tally->results_(j, nuc_score_idx, TallyResult::SUM) /
                          n_realizations;
            mean_vec.at(j) = mean / volume;

            // compute the standard deviation
            double sum_sq =
              tally->results_(j, nuc_score_idx, TallyResult::SUM_SQ);
            double std_dev {0.0};
            if (n_realizations > 1) {
              std_dev = sum_sq / n_realizations - mean * mean;
              std_dev = std::sqrt(std_dev / (n_realizations - 1));
            }
            std_dev_vec[j] = std_dev / volume;
          }
#ifdef OPENMC_MPI
          MPI_Bcast(
            mean_vec.data(), mean_vec.size(), MPI_DOUBLE, 0, mpi::intracomm);
          MPI_Bcast(std_dev_vec.data(), std_dev_vec.size(), MPI_DOUBLE, 0,
            mpi::intracomm);
#endif
          // set the data for this score
          umesh->set_score_data(score_str, mean_vec, std_dev_vec);
        }
      }

      // Generate a file name based on the tally id
      // and the current batch number
      size_t batch_width {std::to_string(settings::n_max_batches).size()};
      std::string filename = fmt::format("tally_{0}.{1:0{2}}", tally->id_,
        simulation::current_batch, batch_width);

      // Write the unstructured mesh and data to file
      umesh->write(filename);

      // remove score data added for this mesh write
      umesh->remove_scores();
    }
  }
}

void write_tally_results_nr(hid_t file_id)
{
  // ==========================================================================
  // COLLECT AND WRITE GLOBAL TALLIES

  hid_t tallies_group;
  if (mpi::master) {
    // Write number of realizations
    write_dataset(file_id, "n_realizations", simulation::n_realizations);

    tallies_group = open_group(file_id, "tallies");
  }

  // Get global tallies
  auto& gt = simulation::global_tallies;

#ifdef OPENMC_MPI
  // Reduce global tallies
  xt::xtensor<double, 2> gt_reduced = xt::empty_like(gt);
  MPI_Reduce(gt.data(), gt_reduced.data(), gt.size(), MPI_DOUBLE, MPI_SUM, 0,
    mpi::intracomm);

  // Transfer values to value on master
  if (mpi::master) {
    if (simulation::current_batch == settings::n_max_batches ||
        simulation::satisfy_triggers) {
      std::copy(gt_reduced.begin(), gt_reduced.end(), gt.begin());
    }
  }
#endif

  // Write out global tallies sum and sum_sq
  if (mpi::master) {
    write_dataset(file_id, "global_tallies", gt);
  }

  for (const auto& t : model::tallies) {
    // Skip any tallies that are not active
    if (!t->active_)
      continue;
    if (!t->writable_)
      continue;

    if (mpi::master && !attribute_exists(file_id, "tallies_present")) {
      write_attribute(file_id, "tallies_present", 1);
    }

    // Get view of accumulated tally values
    auto values_view = xt::view(t->results_, xt::all(), xt::all(),
      xt::range(static_cast<int>(TallyResult::SUM),
        static_cast<int>(TallyResult::SUM_SQ) + 1));

    // Make copy of tally values in contiguous array
    xt::xtensor<double, 3> values = values_view;

    if (mpi::master) {
      // Open group for tally
      std::string groupname {"tally " + std::to_string(t->id_)};
      hid_t tally_group = open_group(tallies_group, groupname.c_str());

      // The MPI_IN_PLACE specifier allows the master to copy values into
      // a receive buffer without having a temporary variable
#ifdef OPENMC_MPI
      MPI_Reduce(MPI_IN_PLACE, values.data(), values.size(), MPI_DOUBLE,
        MPI_SUM, 0, mpi::intracomm);
#endif

      // At the end of the simulation, store the results back in the
      // regular TallyResults array
      if (simulation::current_batch == settings::n_max_batches ||
          simulation::satisfy_triggers) {
        values_view = values;
      }

      // Put in temporary tally result
      xt::xtensor<double, 3> results_copy = xt::zeros_like(t->results_);
      auto copy_view = xt::view(results_copy, xt::all(), xt::all(),
        xt::range(static_cast<int>(TallyResult::SUM),
          static_cast<int>(TallyResult::SUM_SQ) + 1));
      copy_view = values;

      // Write reduced tally results to file
      auto shape = results_copy.shape();
      write_tally_results(tally_group, shape[0], shape[1], results_copy.data());

      close_group(tally_group);
    } else {
      // Receive buffer not significant at other processors
#ifdef OPENMC_MPI
      MPI_Reduce(values.data(), nullptr, values.size(), MPI_DOUBLE, MPI_SUM, 0,
        mpi::intracomm);
#endif
    }
  }

  if (mpi::master) {
    if (!object_exists(file_id, "tallies_present")) {
      // Indicate that tallies are off
      write_dataset(file_id, "tallies_present", 0);
    }

    close_group(tallies_group);
  }
}

} // namespace openmc

openmc-dev / openmc / 4812163747

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