src/gromacs/ewald/pme_load_balancing.h

   1 /*
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  36 /*! \libinternal \file
  37  *
  38  * \brief This file contains function declarations necessary for
  39  * managing automatic load balance of PME calculations (Coulomb and
  40  * LJ).
  41  *
  42  * \author Berk Hess <hess@kth.se>
  43  * \inlibraryapi
  44  * \ingroup module_ewald
  45  */
  46
  47 #ifndef GMX_EWALD_PME_LOAD_BALANCING_H
  48 #define GMX_EWALD_PME_LOAD_BALANCING_H
  49
  50 #include "gromacs/math/vectypes.h"
  51 #include "gromacs/timing/wallcycle.h"
  52
  53 struct nonbonded_verlet_t;
  54 struct t_commrec;
  55 struct t_forcerec;
  56 struct t_inputrec;
  57 struct interaction_const_t;
  58 struct gmx_pme_t;
  59 class t_state;
  60
  61 namespace gmx
  62 {
  63 class MDLogger;
  64 template<typename T>
  65 class ArrayRef;
  66 } // namespace gmx
  67
  68 /*! \brief Object to manage PME load balancing */
  69 struct pme_load_balancing_t;
  70
  71 /*! \brief Return whether PME load balancing is active */
  72 bool pme_loadbal_is_active(const pme_load_balancing_t* pme_lb);
  73
  74 /*! \brief Initialize the PP-PME load balacing data and infrastructure
  75  *
  76  * Initialize the PP-PME load balacing data and infrastructure.
  77  * The actual load balancing might start right away, later or never.
  78  * The PME grid in pmedata is reused for smaller grids to lower the memory
  79  * usage.
  80  */
  81 void pme_loadbal_init(pme_load_balancing_t**     pme_lb_p,
  82                       t_commrec*                 cr,
  83                       const gmx::MDLogger&       mdlog,
  84                       const t_inputrec&          ir,
  85                       const matrix               box,
  86                       const interaction_const_t& ic,
  87                       const nonbonded_verlet_t&  nbv,
  88                       gmx_pme_t*                 pmedata,
  89                       gmx_bool                   bUseGPU);
  90
  91 /*! \brief Process cycles and PME load balance when necessary
  92  *
  93  * Process the cycles measured over the last nstlist steps and then
  94  * either continue balancing or check if we need to trigger balancing.
  95  * Should be called after the ewcSTEP cycle counter has been stopped.
  96  * Returns if the load balancing is printing to fp_err.
  97  */
  98 void pme_loadbal_do(pme_load_balancing_t*          pme_lb,
  99                     struct t_commrec*              cr,
 100                     FILE*                          fp_err,
 101                     FILE*                          fp_log,
 102                     const gmx::MDLogger&           mdlog,
 103                     const t_inputrec&              ir,
 104                     t_forcerec*                    fr,
 105                     const matrix                   box,
 106                     gmx::ArrayRef<const gmx::RVec> x,
 107                     gmx_wallcycle_t                wcycle,
 108                     int64_t                        step,
 109                     int64_t                        step_rel,
 110                     gmx_bool*                      bPrinting,
 111                     bool                           useGpuPmePpCommunication);
 112
 113 /*! \brief Finish the PME load balancing and print the settings when fplog!=NULL */
 114 void pme_loadbal_done(pme_load_balancing_t* pme_lb, FILE* fplog, const gmx::MDLogger& mdlog, gmx_bool bNonBondedOnGPU);
 115
 116 #endif