src/programs/mdrun/resource-division.h

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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 namespace gmx
  50 {
  51 class MDLogger;
  52 }
  53
  54 /* Return the number of threads to use for thread-MPI based on how many
  55  * were requested, which algorithms we're using,
  56  * and how many particles there are.
  57  * At the point we have already called check_and_update_hw_opt.
  58  * Thus all options should be internally consistent and consistent
  59  * with the hardware, except that ntmpi could be larger than #GPU.
  60  * If necessary, this function will modify hw_opt->nthreads_omp.
  61  */
  62 int get_nthreads_mpi(const gmx_hw_info_t *hwinfo,
  63                      gmx_hw_opt_t        *hw_opt,
  64                      const t_inputrec    *inputrec,
  65                      const gmx_mtop_t    *mtop,
  66                      const gmx::MDLogger &mdlog,
  67                      gmx_bool             bUseGpu,
  68                      bool                 doMembed);
  69
  70 /* Check if the number of OpenMP threads is within reasonable range
  71  * considering the hardware used. This is a crude check, but mainly
  72  * intended to catch cases where the user starts 1 MPI rank per hardware
  73  * thread or 1 rank per physical node.
  74  * With a sub-optimal setup a note is printed to fplog and stderr when
  75  * bNtOmpSet==TRUE; with bNtOptOptionSet==FALSE a fatal error is issued.
  76  * This function should be called after thread-MPI and OpenMP are set up.
  77  */
  78 void check_resource_division_efficiency(const gmx_hw_info_t *hwinfo,
  79                                         const gmx_hw_opt_t  *hw_opt,
  80                                         gmx_bool             bNtOmpOptionSet,
  81                                         t_commrec           *cr,
  82                                         const gmx::MDLogger &mdlog);
  83
  84 /* Checks we can do when we don't (yet) know the cut-off scheme */
  85 void check_and_update_hw_opt_1(gmx_hw_opt_t    *hw_opt,
  86                                const t_commrec *cr,
  87                                int              nPmeRanks);
  88
  89 /* Checks we can do when we know the cut-off scheme */
  90 void check_and_update_hw_opt_2(gmx_hw_opt_t *hw_opt,
  91                                int           cutoff_scheme);
  92
  93 /* Checks we can do when we know the thread-MPI rank count */
  94 void check_and_update_hw_opt_3(gmx_hw_opt_t *hw_opt);
  95
  96 #endif /* GMX_RESOURCE_DIVISION_H */