src/gromacs/mdlib/broadcaststructs.cpp

   1 /*
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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,
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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
  46 template<typename AllocatorType>
  47 static void bcastPaddedRVecVector(MPI_Comm                                     communicator,
  48                                   gmx::PaddedVector<gmx::RVec, AllocatorType>* v,
  49                                   int                                          numAtoms)
  50 {
  51     v->resizeWithPadding(numAtoms);
  52     nblock_bc(communicator, makeArrayRef(*v));
  53 }
  54
  55 void broadcastStateWithoutDynamics(MPI_Comm communicator,
  56                                    bool     useDomainDecomposition,
  57                                    bool     isParallelRun,
  58                                    t_state* state)
  59 {
  60     GMX_RELEASE_ASSERT(!useDomainDecomposition,
  61                        "broadcastStateWithoutDynamics should only be used for special cases "
  62                        "without domain decomposition");
  63
  64     if (!isParallelRun)
  65     {
  66         return;
  67     }
  68
  69     /* Broadcasts the state sizes and flags from the master to all ranks
  70      * in cr->mpi_comm_mygroup.
  71      */
  72     block_bc(communicator, state->natoms);
  73     block_bc(communicator, state->flags);
  74
  75     for (int i = 0; i < estNR; i++)
  76     {
  77         if (state->flags & (1 << i))
  78         {
  79             switch (i)
  80             {
  81                 case estLAMBDA:
  82                     nblock_bc(communicator,
  83                               static_cast<int>(FreeEnergyPerturbationCouplingType::Count),
  84                               state->lambda.data());
  85                     break;
  86                 case estFEPSTATE: block_bc(communicator, state->fep_state); break;
  87                 case estBOX: block_bc(communicator, state->box); break;
  88                 case estX: bcastPaddedRVecVector(communicator, &state->x, state->natoms); break;
  89                 default:
  90                     GMX_RELEASE_ASSERT(false,
  91                                        "The state has a dynamic entry, while no dynamic entries "
  92                                        "should be present");
  93                     break;
  94             }
  95         }
  96     }
  97 }
  98
  99 static void bc_tpxheader(MPI_Comm communicator, TpxFileHeader* tpx)
 100 {
 101     block_bc(communicator, tpx->bIr);
 102     block_bc(communicator, tpx->bBox);
 103     block_bc(communicator, tpx->bTop);
 104     block_bc(communicator, tpx->bX);
 105     block_bc(communicator, tpx->bV);
 106     block_bc(communicator, tpx->bF);
 107     block_bc(communicator, tpx->natoms);
 108     block_bc(communicator, tpx->ngtc);
 109     block_bc(communicator, tpx->lambda);
 110     block_bc(communicator, tpx->fep_state);
 111     block_bc(communicator, tpx->sizeOfTprBody);
 112     block_bc(communicator, tpx->fileVersion);
 113     block_bc(communicator, tpx->fileGeneration);
 114     block_bc(communicator, tpx->isDouble);
 115 }
 116
 117 static void bc_tprCharBuffer(MPI_Comm communicator, bool isMasterRank, std::vector<char>* charBuffer)
 118 {
 119     int elements = charBuffer->size();
 120     block_bc(communicator, elements);
 121
 122     nblock_abc(isMasterRank, communicator, elements, charBuffer);
 123 }
 124
 125 void init_parallel(MPI_Comm                    communicator,
 126                    bool                        isMasterRank,
 127                    t_inputrec*                 inputrec,
 128                    gmx_mtop_t*                 mtop,
 129                    PartialDeserializedTprFile* partialDeserializedTpr)
 130 {
 131     bc_tpxheader(communicator, &partialDeserializedTpr->header);
 132     bc_tprCharBuffer(communicator, isMasterRank, &partialDeserializedTpr->body);
 133     if (!isMasterRank)
 134     {
 135         completeTprDeserialization(partialDeserializedTpr, inputrec, mtop);
 136     }
 137 }