src/programs/mdrun/resource-division.h

   1 /*
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  35
  36 #ifndef GMX_RESOURCE_DIVISION_H
  37 #define GMX_RESOURCE_DIVISION_H
  38
  39 #include <cstdio>
  40
  41 #include "gromacs/utility/basedefinitions.h"
  42
  43 struct gmx_hw_info_t;
  44 struct gmx_hw_opt_t;
  45 struct gmx_mtop_t;
  46 struct t_commrec;
  47 struct t_inputrec;
  48
  49 /* Return the number of threads to use for thread-MPI based on how many
  50  * were requested, which algorithms we're using,
  51  * and how many particles there are.
  52  * At the point we have already called check_and_update_hw_opt.
  53  * Thus all options should be internally consistent and consistent
  54  * with the hardware, except that ntmpi could be larger than #GPU.
  55  * If necessary, this function will modify hw_opt->nthreads_omp.
  56  */
  57 int get_nthreads_mpi(const gmx_hw_info_t *hwinfo,
  58                      gmx_hw_opt_t        *hw_opt,
  59                      const t_inputrec    *inputrec,
  60                      const gmx_mtop_t    *mtop,
  61                      const t_commrec     *cr,
  62                      FILE                *fplog,
  63                      gmx_bool             bUseGpu);
  64
  65 /* Check if the number of OpenMP threads is within reasonable range
  66  * considering the hardware used. This is a crude check, but mainly
  67  * intended to catch cases where the user starts 1 MPI rank per hardware
  68  * thread or 1 rank per physical node.
  69  * With a sub-optimal setup a note is printed to fplog and stderr when
  70  * bNtOmpSet==TRUE; with bNtOptOptionSet==FALSE a fatal error is issued.
  71  * This function should be called after thread-MPI and OpenMP are set up.
  72  */
  73 void check_resource_division_efficiency(const gmx_hw_info_t *hwinfo,
  74                                         const gmx_hw_opt_t  *hw_opt,
  75                                         gmx_bool             bNtOmpOptionSet,
  76                                         struct t_commrec    *cr,
  77                                         FILE                *fplog);
  78
  79 /* Checks we can do when we don't (yet) know the cut-off scheme */
  80 void check_and_update_hw_opt_1(gmx_hw_opt_t    *hw_opt,
  81                                const t_commrec *cr);
  82
  83 /* Checks we can do when we know the cut-off scheme */
  84 void check_and_update_hw_opt_2(gmx_hw_opt_t *hw_opt,
  85                                int           cutoff_scheme);
  86
  87 /* Checks we can do when we know the thread-MPI rank count */
  88 void check_and_update_hw_opt_3(gmx_hw_opt_t *hw_opt);
  89
  90 #endif /* GMX_RESOURCE_DIVISION_H */