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35 /*! \libinternal \file
37 * \brief Declares the multi-simulation support routines.
39 * \author Mark Abraham <mark.j.abraham@gmail.com>
41 * \ingroup module_mdrunutility
43 #ifndef GMX_MDRUNUTILITY_MULTISIM_H
44 #define GMX_MDRUNUTILITY_MULTISIM_H
49 #include "gromacs/utility/arrayref.h"
50 #include "gromacs/utility/gmxmpi.h"
51 #include "gromacs/utility/mpiinplacebuffers.h"
54 * \brief Coordinate multi-simulation resources for mdrun
56 * \todo Change this to class
60 //! Default constructor
62 /*! \brief Constructor useful for mdrun simulations
64 * Splits the communicator into multidirs.size() separate
65 * simulations, if >1, and creates a communication structure
66 * between the master these simulations.
68 * Valid to call regardless of build configuration, but \c
69 * multidirs must be empty unless a real MPI build is used. */
70 gmx_multisim_t(MPI_Comm comm, gmx::ArrayRef<const std::string> multidirs);
74 //! The number of simulations in the set of multi-simulations
76 //! The index of the simulation that owns this object within the set
78 //! The MPI Group between master ranks of simulations, valid only on master ranks.
79 MPI_Group mpi_group_masters = MPI_GROUP_NULL;
80 //! The MPI communicator between master ranks of simulations, valid only on master ranks.
81 MPI_Comm mpi_comm_masters = MPI_COMM_NULL;
82 //! Communication buffers needed if MPI_IN_PLACE isn't supported
83 mpi_in_place_buf_t* mpb = nullptr;
86 //! Calculate the sum over the simulations of an array of ints
87 void gmx_sumi_sim(int nr, int r[], const gmx_multisim_t* ms);
89 //! Calculate the sum over the simulations of an array of large ints
90 void gmx_sumli_sim(int nr, int64_t r[], const gmx_multisim_t* ms);
92 //! Calculate the sum over the simulations of an array of floats
93 void gmx_sumf_sim(int nr, float r[], const gmx_multisim_t* ms);
95 //! Calculate the sum over the simulations of an array of doubles
96 void gmx_sumd_sim(int nr, double r[], const gmx_multisim_t* ms);
98 /*! \brief Return a vector containing the gathered values of \c
99 * localValue found on the master rank of each simulation. */
100 std::vector<int> gatherIntFromMultiSimulation(const gmx_multisim_t* ms, int localValue);
102 /*! \brief Check if val is the same on all simulations for a mdrun
105 * The string name is used to print to the log file and in a fatal error
106 * if the val's don't match. If bQuiet is true and the check passes,
107 * no output is written. */
108 void check_multi_int(FILE* log, const gmx_multisim_t* ms, int val, const char* name, gmx_bool bQuiet);
109 /*! \copydoc check_multi_int() */
110 void check_multi_int64(FILE* log, const gmx_multisim_t* ms, int64_t val, const char* name, gmx_bool bQuiet);
113 //! Convenience define for sum of reals
114 # define gmx_sum_sim gmx_sumd_sim
116 //! Convenience define for sum of reals
117 # define gmx_sum_sim gmx_sumf_sim
120 //! Are we doing multiple independent simulations?
121 static bool inline isMultiSim(const gmx_multisim_t* ms)
123 return ms != nullptr;
126 /*! \brief Return whether this rank is the master rank of a
127 * simulation, using \c ms (if it is valid) and otherwise \c
129 bool findIsSimulationMasterRank(const gmx_multisim_t* ms, MPI_Comm communicator);
131 //! Are we the master simulation of a possible multi-simulation?
132 bool isMasterSim(const gmx_multisim_t* ms);
134 /*! \brief Are we the master rank (of the master simulation, for a multi-sim).
136 * This rank prints the remaining run time etc. */
137 bool isMasterSimMasterRank(const gmx_multisim_t* ms, bool isMaster);
139 //! Make a barrier across all multi-simulation master ranks
140 void multiSimBarrier(const gmx_multisim_t* ms);