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 <vector>
  42
  43 #include "gromacs/utility/basedefinitions.h"
  44
  45 struct gmx_hw_info_t;
  46 struct gmx_hw_opt_t;
  47 struct gmx_mtop_t;
  48 struct t_commrec;
  49 struct t_inputrec;
  50
  51 namespace gmx
  52 {
  53 class MDLogger;
  54 }
  55
  56 /* Return the number of threads to use for thread-MPI based on how many
  57  * were requested, which algorithms we're using,
  58  * and how many particles there are.
  59  * At the point we have already called check_and_update_hw_opt.
  60  * Thus all options should be internally consistent and consistent
  61  * with the hardware, except that ntmpi could be larger than #GPU.
  62  * If necessary, this function will modify hw_opt->nthreads_omp.
  63  */
  64 int get_nthreads_mpi(const gmx_hw_info_t    *hwinfo,
  65                      gmx_hw_opt_t           *hw_opt,
  66                      const t_inputrec       *inputrec,
  67                      const gmx_mtop_t       *mtop,
  68                      const gmx::MDLogger    &mdlog,
  69                      bool                    doMembed);
  70
  71 /* Check if the number of OpenMP threads is within reasonable range
  72  * considering the hardware used. This is a crude check, but mainly
  73  * intended to catch cases where the user starts 1 MPI rank per hardware
  74  * thread or 1 rank per physical node.
  75  * With a sub-optimal setup a note is printed to fplog and stderr when
  76  * bNtOmpSet==TRUE; with bNtOptOptionSet==FALSE a fatal error is issued.
  77  * This function should be called after thread-MPI and OpenMP are set up.
  78  */
  79 void check_resource_division_efficiency(const gmx_hw_info_t *hwinfo,
  80                                         int                  numTotalThreads,
  81                                         bool                 willUsePhysicalGpu,
  82                                         gmx_bool             bNtOmpOptionSet,
  83                                         t_commrec           *cr,
  84                                         const gmx::MDLogger &mdlog);
  85
  86 /* Checks we can do when we don't (yet) know the cut-off scheme */
  87 void check_and_update_hw_opt_1(gmx_hw_opt_t    *hw_opt,
  88                                const t_commrec *cr,
  89                                int              nPmeRanks);
  90
  91 /* Checks we can do when we know the cut-off scheme */
  92 void check_and_update_hw_opt_2(gmx_hw_opt_t *hw_opt,
  93                                int           cutoff_scheme);
  94
  95 /* Checks we can do when we know the thread-MPI rank count */
  96 void check_and_update_hw_opt_3(gmx_hw_opt_t *hw_opt);
  97
  98 #endif /* GMX_RESOURCE_DIVISION_H */