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, 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 t_commrec;
  58 struct t_inputrec;
  59
  60 namespace gmx
  61 {
  62 class MDLogger;
  63 }
  64
  65 /*! \brief Return the number of threads to use for thread-MPI based on how many
  66  * were requested, which algorithms we're using,
  67  * and how many particles there are.
  68  * At the point we have already called check_and_update_hw_opt.
  69  * Thus all options should be internally consistent and consistent
  70  * with the hardware, except that ntmpi could be larger than number of GPUs.
  71  * If necessary, this function will modify hw_opt->nthreads_omp.
  72  */
  73 int get_nthreads_mpi(const gmx_hw_info_t    *hwinfo,
  74                      gmx_hw_opt_t           *hw_opt,
  75                      const std::vector<int> &gpuIdsToUse,
  76                      bool                    nonbondedOnGpu,
  77                      bool                    pmeOnGpu,
  78                      const t_inputrec       *inputrec,
  79                      const gmx_mtop_t       *mtop,
  80                      const gmx::MDLogger    &mdlog,
  81                      bool                    doMembed);
  82
  83 /*! \brief Check if the number of OpenMP threads is within reasonable range
  84  * considering the hardware used. This is a crude check, but mainly
  85  * intended to catch cases where the user starts 1 MPI rank per hardware
  86  * thread or 1 rank per physical node.
  87  * With a sub-optimal setup a note is printed to fplog and stderr when
  88  * bNtOmpSet==TRUE; with bNtOptOptionSet==FALSE a fatal error is issued.
  89  * This function should be called after thread-MPI and OpenMP are set up.
  90  */
  91 void check_resource_division_efficiency(const gmx_hw_info_t *hwinfo,
  92                                         int                  numTotalThreads,
  93                                         bool                 willUsePhysicalGpu,
  94                                         gmx_bool             bNtOmpOptionSet,
  95                                         t_commrec           *cr,
  96                                         const gmx::MDLogger &mdlog);
  97
  98 /*! \brief Checks we can do when we don't (yet) know the cut-off scheme */
  99 void check_and_update_hw_opt_1(gmx_hw_opt_t    *hw_opt,
 100                                const t_commrec *cr,
 101                                int              nPmeRanks);
 102
 103 /*! \brief Checks we can do when we know the cut-off scheme */
 104 void check_and_update_hw_opt_2(gmx_hw_opt_t *hw_opt,
 105                                int           cutoff_scheme);
 106
 107 /*! \brief Check, and if necessary update, the number of OpenMP threads requested
 108  *
 109  * Should be called when we know the MPI rank count and PME run mode.
 110  */
 111 void checkAndUpdateRequestedNumOpenmpThreads(gmx_hw_opt_t        *hw_opt,
 112                                              const gmx_hw_info_t &hwinfo,
 113                                              const t_commrec     *cr,
 114                                              PmeRunMode           pmeRunMode,
 115                                              const gmx_mtop_t    &mtop);
 116
 117 #endif