ATRIP: An MPI-asynchronous implementation of CCSD(T)

• About this document
• Implementation
  • The slice

About this document

Implementation

The algorithm uses two main data types, the Slice and the SliceUnion as a container and resource manager of the Slice.

The slice

#pragma once
struct Slice {

  using F = double;

A slice is the concept of a subset of values of a given tensor. As an example, for the doubles amplitudes \( T^{ab}_{ij} \), one need two kinds of objects:

• the object \( \mathsf{T}(a)^b_{ij} \) which for every \( a \) gets assigned the tensor \( T^{ab}_{ij} \) of size \( N_\mathrm{o}^2 \times N_\mathrm{v} \)
• the object \( \mathsf{T}(a,b)_{ij} \) which for every pair of \( a, b \) corresponds the \( N_\mathrm{o}^2 \)-sized tensor \( T^{ab}_{ij} \).

  // ASSOCIATED TYPES %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

  struct Location { size_t rank; size_t source; };

  enum Type
    { A = 10
    , B
    , C
    // Two-parameter slices
    , AB = 20
    , BC
    , AC
    // for abci and the doubles
    , CB
    , BA
    , CA
    // The non-typed slice
    , Blank = 404
    };

  enum State {
    // Fetch represents the state where a slice is to be fetched
    // and has a valid data pointer that can be written to
    Fetch = 0,
    // Dispatches represents the state that an MPI call has been
    // dispatched in order to get the data, but the data has not been
    // yet unwrapped, the data might be there or we might have to wait.
    Dispatched = 2,
    // Ready means that the data pointer can be read from
    Ready = 1,
    // Self sufficient is a slice when its contents are located
    // in the same rank that it lives, so that it does not have to
    // fetch from no one else.
    SelfSufficient = 911,
    // Recycled means that this slice gets its data pointer from another
    // slice, so it should not be written to
    Recycled = 123,
    // Acceptor means that the Slice can accept a new Slice, it is
    // the counterpart of the Blank type, but for states
    Acceptor = 405
  };

  struct Info {
    // which part of a,b,c the slice holds
    PartialTuple tuple;
    // The type of slice for the user to retrieve the correct one
    Type type;
    // What is the state of the slice
    State state;
    // Where the slice is to be retrieved
    // NOTE: this can actually be computed from tuple
    Location from;
    // If the data are actually to be found in this other slice
    Type recycling;

    Info() : tuple{0,0}
           , type{Blank}
           , state{Acceptor}
           , from{0,0}
           , recycling{Blank}
           {}
  };

  using Ty_x_Tu = std::pair< Type, PartialTuple >;

  // Names of the integrals that are considered in CCSD(T)
  enum Name
    { TA    = 100
    , VIJKA = 101
    , VABCI = 200
    , TABIJ = 201
    , VABIJ = 202
    };

  // DATABASE ==========================================================={{{1
  struct LocalDatabaseElement {
    Slice::Name name;
    Slice::Info info;
  };
  using LocalDatabase = std::vector<LocalDatabaseElement>;
  using Database = LocalDatabase;


    // STATIC METHODS ===========================================================
    //
    // They are useful to organize the structure of slices

    struct mpi {

      static MPI_Datatype vector(size_t n, MPI_Datatype const& DT) {
        MPI_Datatype dt;
        MPI_Type_vector(n, 1, 1, DT, &dt);
        MPI_Type_commit(&dt);
        return dt;
      }

      static MPI_Datatype sliceLocation () {
        constexpr int n = 2;
        // create a sliceLocation to measure in the current architecture
        // the packing of the struct
        Slice::Location measure;
        MPI_Datatype dt;
        const std::vector<int> lengths(n, 1);
        const MPI_Datatype types[n] = {usizeDt(), usizeDt()};

        // measure the displacements in the struct
        size_t j = 0;
        MPI_Aint displacements[n];
        MPI_Get_address(&measure.rank,   &displacements[j++]);
        MPI_Get_address(&measure.source, &displacements[j++]);
        for (size_t i = 1; i < n; i++) displacements[i] -= displacements[0];
        displacements[0] = 0;

        MPI_Type_create_struct(n, lengths.data(), displacements, types, &dt);
        MPI_Type_commit(&dt);
        return dt;
      }

      static MPI_Datatype enumDt() { return MPI_INT; }
      static MPI_Datatype usizeDt() { return MPI_UINT64_T; }

      static MPI_Datatype sliceInfo () {
        constexpr int n = 5;
        MPI_Datatype dt;
        Slice::Info measure;
        const std::vector<int> lengths(n, 1);
        const MPI_Datatype types[n]
          = { vector(2, usizeDt())
            , enumDt()
            , enumDt()
            , sliceLocation()
            , enumDt()
            };

        // create the displacements from the info measurement struct
        size_t j = 0;
        MPI_Aint displacements[n];
        MPI_Get_address(measure.tuple.data(), &displacements[j++]);
        MPI_Get_address(&measure.type,        &displacements[j++]);
        MPI_Get_address(&measure.state,       &displacements[j++]);
        MPI_Get_address(&measure.from,        &displacements[j++]);
        MPI_Get_address(&measure.recycling,   &displacements[j++]);
        for (size_t i = 1; i < n; i++) displacements[i] -= displacements[0];
        displacements[0] = 0;

        MPI_Type_create_struct(n, lengths.data(), displacements, types, &dt);
        MPI_Type_commit(&dt);
        return dt;
      }

      static MPI_Datatype localDatabaseElement () {
        constexpr int n = 2;
        MPI_Datatype dt;
        LocalDatabaseElement measure;
        const std::vector<int> lengths(n, 1);
        const MPI_Datatype types[n]
          = { enumDt()
            , sliceInfo()
            };

        // measure the displacements in the struct
        size_t j = 0;
        MPI_Aint displacements[n];
        MPI_Get_address(&measure.name, &displacements[j++]);
        MPI_Get_address(&measure.info, &displacements[j++]);
        for (size_t i = 1; i < n; i++) displacements[i] -= displacements[0];
        displacements[0] = 0;

        MPI_Type_create_struct(n, lengths.data(), displacements, types, &dt);
        MPI_Type_commit(&dt);
        return dt;
      }

    };

  static
  PartialTuple subtupleBySlice(ABCTuple abc, Type sliceType) {
    switch (sliceType) {
      case AB: return {abc[0], abc[1]};
      case BC: return {abc[1], abc[2]};
      case AC: return {abc[0], abc[2]};
      case CB: return {abc[2], abc[1]};
      case BA: return {abc[1], abc[0]};
      case CA: return {abc[2], abc[0]};
      case  A: return {abc[0], 0};
      case  B: return {abc[1], 0};
      case  C: return {abc[2], 0};
      default: throw "Switch statement not exhaustive!";
    }
  }


    /**
     ,* It is important here to return a reference to a Slice
     ,* not to accidentally copy the associated buffer of the slice.
     ,*/
    static Slice& findOneByType(std::vector<Slice> &slices, Slice::Type type) {
        const auto sliceIt
          = std::find_if(slices.begin(), slices.end(),
                         [&type](Slice const& s) {
                           return type == s.info.type;
                         });
        WITH_CRAZY_DEBUG
        WITH_RANK
          << "\t__ looking for " << type << "\n";
        if (sliceIt == slices.end())
          throw std::domain_error("Slice by type not found!");
        return *sliceIt;
    }

    /*
     ,* Check if an info has
     ,*
     ,*/
    static std::vector<Slice*> hasRecycledReferencingToIt
      ( std::vector<Slice> &slices
      , Info const& info
      ) {
      std::vector<Slice*> result;

      for (auto& s: slices)
        if (  s.info.recycling == info.type
           && s.info.tuple == info.tuple
           && s.info.state == Recycled
           ) result.push_back(&s);

      return result;
    }

    static Slice&
    findRecycledSource (std::vector<Slice> &slices, Slice::Info info) {
      const auto sliceIt
        = std::find_if(slices.begin(), slices.end(),
                       [&info](Slice const& s) {
                         return info.recycling == s.info.type
                             && info.tuple == s.info.tuple
                             && State::Recycled != s.info.state
                             ;
                       });

      WITH_CRAZY_DEBUG
      WITH_RANK << "__slice__:find: recycling source of "
                << pretty_print(info) << "\n";
      if (sliceIt == slices.end())
        throw std::domain_error( "Slice not found: "
                               + pretty_print(info)
                               + " rank: "
                               + pretty_print(cc4s::Cc4s::world->rank)
                               );
      WITH_RANK << "__slice__:find: " << pretty_print(sliceIt->info) << "\n";
      return *sliceIt;
    }

    static Slice& findByTypeAbc
      ( std::vector<Slice> &slices
      , Slice::Type type
      , ABCTuple const& abc
      ) {
        const auto tuple = Slice::subtupleBySlice(abc, type);
        const auto sliceIt
          = std::find_if(slices.begin(), slices.end(),
                         [&type, &tuple](Slice const& s) {
                           return type == s.info.type
                               && tuple == s.info.tuple
                               ;
                         });
        WITH_CRAZY_DEBUG
        WITH_RANK << "__slice__:find:" << type << " and tuple "
                  << pretty_print(tuple)
                  << "\n";
        if (sliceIt == slices.end())
          throw std::domain_error( "Slice not found: "
                                 + pretty_print(tuple)
                                 + ", "
                                 + pretty_print(type)
                                 + " rank: "
                                 + pretty_print(cc4s::Cc4s::world->rank)
                                 );
        return *sliceIt;
    }

    static Slice& findByInfo(std::vector<Slice> &slices,
                             Slice::Info const& info) {
        const auto sliceIt
          = std::find_if(slices.begin(), slices.end(),
                         [&info](Slice const& s) {
                           // TODO: maybe implement comparison in Info struct
                           return info.type == s.info.type
                               && info.state == s.info.state
                               && info.tuple == s.info.tuple
                               && info.from.rank == s.info.from.rank
                               && info.from.source == s.info.from.source
                                ;
                         });
        WITH_CRAZY_DEBUG
        WITH_RANK << "__slice__:find:looking for " << pretty_print(info) << "\n";
        if (sliceIt == slices.end())
          throw std::domain_error( "Slice by info not found: "
                                 + pretty_print(info));
        return *sliceIt;
    }

    // SLICE DEFINITION  =================================================={{{1

    // ATTRIBUTES ============================================================
    Info info;
    F  *data;
    MPI_Request request;
    const size_t size;

    void markReady() noexcept {
      info.state = Ready;
      info.recycling = Blank;
    }

    /*
     ,* This means that the data is there
     ,*/
    bool isUnwrapped() const noexcept {
      return info.state == Ready
          || info.state == SelfSufficient
          ;
    }

    bool isUnwrappable() const noexcept {
      return isUnwrapped()
          || info.state == Recycled
          || info.state == Dispatched
          ;
    }

    inline bool isDirectlyFetchable() const noexcept {
      return info.state == Ready || info.state == Dispatched;
    }

    void free() noexcept {
      info.tuple      = {0, 0};
      info.type       = Blank;
      info.state      = Acceptor;
      info.from       = {0, 0};
      info.recycling  = Blank;
      data            = nullptr;
    }

    inline bool isFree() const noexcept {
      return info.tuple       == PartialTuple{0, 0}
          && info.type        == Blank
          && info.state       == Acceptor
          && info.from.rank   == 0
          && info.from.source == 0
          && info.recycling   == Blank
          && data             == nullptr
           ;
    }


    /*
     ,* This function answers the question, which slices can be recycled.
     ,*
     ,* A slice can only be recycled if it is Fetch or Ready and has
     ,* a valid datapointer.
     ,*
     ,* In particular, SelfSufficient are not recyclable, since it is easier
     ,* just to create a SelfSufficient slice than deal with data dependencies.
     ,*
     ,* Furthermore, a recycled slice is not recyclable, if this is the case
     ,* then it is either bad design or a bug.
     ,*/
    inline bool isRecyclable() const noexcept {
      return (  info.state == Dispatched
             || info.state == Ready
             || info.state == Fetch
             )
          && hasValidDataPointer()
          ;
    }

    /*
     ,* This function describes if a slice has a valid data pointer.
     ,*
     ,* This is important to know if the slice has some data to it, also
     ,* some structural checks are done, so that it should not be Acceptor
     ,* or Blank, if this is the case then it is a bug.
     ,*/
    inline bool hasValidDataPointer() const noexcept {
      return data       != nullptr
          && info.state != Acceptor
          && info.type  != Blank
          ;
    }

    void unwrapAndMarkReady() {
      if (info.state == Ready) return;
      if (info.state != Dispatched)
        throw
          std::domain_error("Can't unwrap a non-ready, non-dispatched slice!");
      markReady();
      MPI_Status status;
#ifdef HAVE_OCD
        WITH_RANK << "__slice__:mpi: waiting " << "\n";
#endif
      const int errorCode = MPI_Wait(&request, &status);
      if (errorCode != MPI_SUCCESS)
        throw "MPI ERROR HAPPENED....";

#ifdef HAVE_OCD
      char errorString[MPI_MAX_ERROR_STRING];
      int errorSize;
      MPI_Error_string(errorCode, errorString, &errorSize);

      WITH_RANK << "__slice__:mpi: status "
                << "{ .source="    << status.MPI_SOURCE
                << ", .tag="       << status.MPI_TAG
                << ", .error="     << status.MPI_ERROR
                << ", .errCode="   << errorCode
                << ", .err="       << errorString
                << " }"
                << "\n";
#endif
    }

    Slice(size_t size_)
      : info({})
      , data(nullptr)
      , size(size_)
      {}


  };


std::ostream& operator<<(std::ostream& out, Slice::Location const& v) {
  // TODO: remove me
  out << "{.r(" << v.rank << "), .s(" << v.source << ")};";
  return out;
}

std::ostream& operator<<(std::ostream& out, Slice::Info const& i) {
  out << "«t" << i.type << ", s" << i.state << "»"
      << " ⊙ {" << i.from.rank << ", " << i.from.source << "}"
      << " ∴ {" << i.tuple[0] << ", " << i.tuple[1] << "}"
      << " ♲t" << i.recycling
      ;
  return out;
}