src/gromacs/mdlib/broadcaststructs.h

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  35
  36 /*! \libinternal \file
  37  *
  38  * \brief Convenience wrappers for broadcasting structs.
  39  *
  40  * \author Mark Abraham <mark.j.abraham@gmail.com>
  41  *
  42  * \inlibraryapi
  43  * \ingroup module_mdlib
  44  */
  45 #ifndef GMX_MDLIB_BROADCASTSTRUCTS_H
  46 #define GMX_MDLIB_BROADCASTSTRUCTS_H
  47
  48 #include <vector>
  49
  50 #include "gromacs/gmxlib/network.h"
  51 #include "gromacs/mdtypes/commrec.h"
  52 #include "gromacs/utility/smalloc.h"
  53
  54 struct gmx_mtop_t;
  55 struct t_inputrec;
  56 struct PartialDeserializedTprFile;
  57 class t_state;
  58
  59 namespace gmx
  60 {
  61 template<typename>
  62 class ArrayRef;
  63 }
  64
  65 //! Convenience wrapper for gmx_bcast to communicator of a single value.
  66 template<typename T>
  67 void block_bc(MPI_Comm communicator, T& data)
  68 {
  69     gmx_bcast(sizeof(T), static_cast<void*>(&data), communicator);
  70 }
  71 //! Convenience wrapper for gmx_bcast to communicator of a C-style array.
  72 template<typename T>
  73 void nblock_bc(MPI_Comm communicator, int numElements, T* data)
  74 {
  75     gmx_bcast(numElements * sizeof(T), static_cast<void*>(data), communicator);
  76 }
  77 //! Convenience wrapper for gmx_bcast to communicator of an ArrayRef<T>
  78 template<typename T>
  79 void nblock_bc(MPI_Comm communicator, gmx::ArrayRef<T> data)
  80 {
  81     gmx_bcast(data.size() * sizeof(T), static_cast<void*>(data.data()), communicator);
  82 }
  83 //! Convenience wrapper for allocation with snew of vectors that need allocation on non-master ranks.
  84 template<typename T>
  85 void snew_bc(bool isMasterRank, T*& data, int numElements)
  86 {
  87     if (!isMasterRank)
  88     {
  89         snew(data, numElements);
  90     }
  91 }
  92 //! Convenience wrapper for gmx_bcast of a C-style array which needs allocation on non-master ranks.
  93 template<typename T>
  94 void nblock_abc(bool isMasterRank, MPI_Comm communicator, int numElements, T** v)
  95 {
  96     snew_bc(isMasterRank, v, numElements);
  97     nblock_bc(communicator, numElements, *v);
  98 }
  99 //! Convenience wrapper for gmx_bcast of a std::vector which needs resizing on non-master ranks.
 100 template<typename T>
 101 void nblock_abc(bool isMasterRank, MPI_Comm communicator, int numElements, std::vector<T>* v)
 102 {
 103     if (!isMasterRank)
 104     {
 105         v->resize(numElements);
 106     }
 107     gmx_bcast(numElements * sizeof(T), v->data(), communicator);
 108 }
 109
 110 //! \brief Broadcasts the, non-dynamic, state from the master to all ranks in cr->mpi_comm_mygroup
 111 //
 112 // This is intended to be used with MPI parallelization without
 113 // domain decompostion (currently with NM and TPI).
 114 void broadcastStateWithoutDynamics(MPI_Comm communicator,
 115                                    bool     useDomainDecomposition,
 116                                    bool     isParallelRun,
 117                                    t_state* state);
 118
 119 //! \brief Broadcast inputrec and mtop and allocate node-specific settings
 120 void init_parallel(MPI_Comm                    communicator,
 121                    bool                        isMasterRank,
 122                    t_inputrec*                 inputrec,
 123                    gmx_mtop_t*                 mtop,
 124                    PartialDeserializedTprFile* partialDeserializedTpr);
 125
 126 #endif