src/gromacs/mdlib/broadcaststructs.cpp

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   7  * Copyright (c) 2018,2019,2020,2021, by the GROMACS development team, led by
   8  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   9  * and including many others, as listed in the AUTHORS file in the
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  38 /* This file is completely threadsafe - keep it that way! */
  39 #include "gmxpre.h"
  40
  41 #include "broadcaststructs.h"
  42
  43 #include "gromacs/fileio/tpxio.h"
  44 #include "gromacs/mdtypes/state.h"
  45 #include "gromacs/utility/enumerationhelpers.h"
  46
  47 template<typename AllocatorType>
  48 static void bcastPaddedRVecVector(MPI_Comm                                     communicator,
  49                                   gmx::PaddedVector<gmx::RVec, AllocatorType>* v,
  50                                   int                                          numAtoms)
  51 {
  52     v->resizeWithPadding(numAtoms);
  53     nblock_bc(communicator, makeArrayRef(*v));
  54 }
  55
  56 void broadcastStateWithoutDynamics(MPI_Comm communicator,
  57                                    bool     useDomainDecomposition,
  58                                    bool     isParallelRun,
  59                                    t_state* state)
  60 {
  61     GMX_RELEASE_ASSERT(!useDomainDecomposition,
  62                        "broadcastStateWithoutDynamics should only be used for special cases "
  63                        "without domain decomposition");
  64
  65     if (!isParallelRun)
  66     {
  67         return;
  68     }
  69
  70     /* Broadcasts the state sizes and flags from the master to all ranks
  71      * in cr->mpi_comm_mygroup.
  72      */
  73     block_bc(communicator, state->natoms);
  74     block_bc(communicator, state->flags);
  75
  76     for (auto i : gmx::EnumerationArray<StateEntry, bool>::keys())
  77     {
  78         if (state->flags & enumValueToBitMask(i))
  79         {
  80             switch (i)
  81             {
  82                 case StateEntry::Lambda:
  83                     nblock_bc(communicator,
  84                               static_cast<int>(FreeEnergyPerturbationCouplingType::Count),
  85                               state->lambda.data());
  86                     break;
  87                 case StateEntry::FepState: block_bc(communicator, state->fep_state); break;
  88                 case StateEntry::Box: block_bc(communicator, state->box); break;
  89                 case StateEntry::X:
  90                     bcastPaddedRVecVector(communicator, &state->x, state->natoms);
  91                     break;
  92                 default:
  93                     GMX_RELEASE_ASSERT(false,
  94                                        "The state has a dynamic entry, while no dynamic entries "
  95                                        "should be present");
  96                     break;
  97             }
  98         }
  99     }
 100 }
 101
 102 static void bc_tpxheader(MPI_Comm communicator, TpxFileHeader* tpx)
 103 {
 104     block_bc(communicator, tpx->bIr);
 105     block_bc(communicator, tpx->bBox);
 106     block_bc(communicator, tpx->bTop);
 107     block_bc(communicator, tpx->bX);
 108     block_bc(communicator, tpx->bV);
 109     block_bc(communicator, tpx->bF);
 110     block_bc(communicator, tpx->natoms);
 111     block_bc(communicator, tpx->ngtc);
 112     block_bc(communicator, tpx->lambda);
 113     block_bc(communicator, tpx->fep_state);
 114     block_bc(communicator, tpx->sizeOfTprBody);
 115     block_bc(communicator, tpx->fileVersion);
 116     block_bc(communicator, tpx->fileGeneration);
 117     block_bc(communicator, tpx->isDouble);
 118 }
 119
 120 static void bc_tprCharBuffer(MPI_Comm communicator, bool isMasterRank, std::vector<char>* charBuffer)
 121 {
 122     int elements = charBuffer->size();
 123     block_bc(communicator, elements);
 124
 125     nblock_abc(isMasterRank, communicator, elements, charBuffer);
 126 }
 127
 128 void init_parallel(MPI_Comm                    communicator,
 129                    bool                        isMasterRank,
 130                    t_inputrec*                 inputrec,
 131                    gmx_mtop_t*                 mtop,
 132                    PartialDeserializedTprFile* partialDeserializedTpr)
 133 {
 134     bc_tpxheader(communicator, &partialDeserializedTpr->header);
 135     bc_tprCharBuffer(communicator, isMasterRank, &partialDeserializedTpr->body);
 136     if (!isMasterRank)
 137     {
 138         completeTprDeserialization(partialDeserializedTpr, inputrec, mtop);
 139     }
 140 }