src/gromacs/taskassignment/resourcedivision.h

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
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   4  * Copyright (c) 2015,2016,2017,2018,2019, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
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  35 /*! \libinternal \file
  36  * \brief Declares utility functionality for dividing resources and
  37  * checking for consistency and usefulness.
  38  *
  39  * \author Mark Abraham <mark.j.abraham@gmail.com>
  40  * \ingroup module_taskassignment
  41  * \inlibraryapi
  42  */
  43
  44 #ifndef GMX_TASKASSIGNMENT_RESOURCEDIVISION_H
  45 #define GMX_TASKASSIGNMENT_RESOURCEDIVISION_H
  46
  47 #include <cstdio>
  48
  49 #include <vector>
  50
  51 #include "gromacs/ewald/pme.h"
  52 #include "gromacs/utility/basedefinitions.h"
  53
  54 struct gmx_hw_info_t;
  55 struct gmx_hw_opt_t;
  56 struct gmx_mtop_t;
  57 struct gmx_multisim_t;
  58 struct t_commrec;
  59 struct t_inputrec;
  60
  61 namespace gmx
  62 {
  63 class HardwareTopology;
  64 class MDLogger;
  65 class PhysicalNodeCommunicator;
  66 }
  67
  68 /*! \brief Return the number of threads to use for thread-MPI based on how many
  69  * were requested, which algorithms we're using,
  70  * and how many particles there are.
  71  * At the point we have already called check_and_update_hw_opt.
  72  * Thus all options should be internally consistent and consistent
  73  * with the hardware, except that ntmpi could be larger than number of GPUs.
  74  * If necessary, this function will modify hw_opt->nthreads_omp.
  75  */
  76 int get_nthreads_mpi(const gmx_hw_info_t    *hwinfo,
  77                      gmx_hw_opt_t           *hw_opt,
  78                      const std::vector<int> &gpuIdsToUse,
  79                      bool                    nonbondedOnGpu,
  80                      bool                    pmeOnGpu,
  81                      const t_inputrec       *inputrec,
  82                      const gmx_mtop_t       *mtop,
  83                      const gmx::MDLogger    &mdlog,
  84                      bool                    doMembed);
  85
  86 /*! \brief Check if the number of OpenMP threads is within reasonable range
  87  * considering the hardware used. This is a crude check, but mainly
  88  * intended to catch cases where the user starts 1 MPI rank per hardware
  89  * thread or 1 rank per physical node.
  90  * With a sub-optimal setup a note is printed to fplog and stderr when
  91  * bNtOmpSet==TRUE; with bNtOptOptionSet==FALSE a fatal error is issued.
  92  * This function should be called after thread-MPI and OpenMP are set up.
  93  */
  94 void check_resource_division_efficiency(const gmx_hw_info_t *hwinfo,
  95                                         bool                 willUsePhysicalGpu,
  96                                         gmx_bool             bNtOmpOptionSet,
  97                                         t_commrec           *cr,
  98                                         const gmx::MDLogger &mdlog);
  99
 100 /*! \brief Checks what our hardware options are based on how Gromacs was compiled
 101  *  and user-set options
 102  *
 103  *  \param[in]      mdlog                     Logger
 104  *  \param[in, out] hw_opt                    Hardware-related and threading options
 105  *  \param[in]      isSimulationMasterRank
 106  *  \param[in]      nPmeRanks                 Number of PME ranks
 107  *  \param[in]      inputrec                  The input record, should point to a valid object when \p isSimulationMasterRank = true
 108  *  */
 109 void checkAndUpdateHardwareOptions(const gmx::MDLogger &mdlog,
 110                                    gmx_hw_opt_t        *hw_opt,
 111                                    bool                 isSimulationMasterRank,
 112                                    int                  nPmeRanks,
 113                                    const t_inputrec    *inputrec);
 114
 115 /*! \brief Check, and if necessary update, the number of OpenMP threads requested
 116  *
 117  * Should be called when we know the MPI rank count and PME run mode.
 118  */
 119 void checkAndUpdateRequestedNumOpenmpThreads(gmx_hw_opt_t         *hw_opt,
 120                                              const gmx_hw_info_t  &hwinfo,
 121                                              const t_commrec      *cr,
 122                                              const gmx_multisim_t *ms,
 123                                              int                   numRanksOnThisNode,
 124                                              PmeRunMode            pmeRunMode,
 125                                              const gmx_mtop_t     &mtop,
 126                                              const t_inputrec     &inputrec);
 127
 128 namespace gmx
 129 {
 130
 131 /*! \brief Warns for oversubscribing the hardware threads, when that is the case
 132  */
 133 void checkHardwareOversubscription(int                             numThreadsOnThisRank,
 134                                    int                             rank,
 135                                    const HardwareTopology         &hwTop,
 136                                    const PhysicalNodeCommunicator &comm,
 137                                    const MDLogger                 &mdlog);
 138
 139 }  // namespace gmx
 140
 141 #endif