src/gromacs/ewald/pme-load-balancing.h

   1 /*
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   4  * Copyright (c) 2012,2013,2014,2015, 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  *
  37  * \brief This file contains function declarations necessary for
  38  * managing automatic load balance of PME calculations (Coulomb and
  39  * LJ).
  40  *
  41  * \author Berk Hess <hess@kth.se>
  42  * \inlibraryapi
  43  * \ingroup module_ewald
  44  */
  45
  46 #ifndef GMX_EWALD_PME_LOAD_BALANCING_H
  47 #define GMX_EWALD_PME_LOAD_BALANCING_H
  48
  49 #include "gromacs/legacyheaders/types/forcerec.h"
  50 #include "gromacs/legacyheaders/types/interaction_const.h"
  51 #include "gromacs/mdtypes/inputrec.h"
  52 #include "gromacs/mdtypes/state.h"
  53 #include "gromacs/timing/wallcycle.h"
  54
  55 struct t_commrec;
  56
  57 /*! \brief Object to manage PME load balancing */
  58 struct pme_load_balancing_t;
  59
  60 /*! \brief Return whether PME load balancing is active */
  61 bool pme_loadbal_is_active(const pme_load_balancing_t *pme_lb);
  62
  63 /*! \brief Initialize the PP-PME load balacing data and infrastructure
  64  *
  65  * Initialize the PP-PME load balacing data and infrastructure.
  66  * The actual load balancing might start right away, later or never.
  67  * Returns in bPrinting whether the load balancing is printing to fp_err.
  68  * The PME grid in pmedata is reused for smaller grids to lower the memory
  69  * usage.
  70  */
  71 void pme_loadbal_init(pme_load_balancing_t     **pme_lb_p,
  72                       struct t_commrec          *cr,
  73                       FILE                      *fp_log,
  74                       const t_inputrec          *ir,
  75                       matrix                     box,
  76                       const interaction_const_t *ic,
  77                       struct gmx_pme_t          *pmedata,
  78                       gmx_bool                   bUseGPU,
  79                       gmx_bool                  *bPrinting);
  80
  81 /*! \brief Process cycles and PME load balance when necessary
  82  *
  83  * Process the cycles measured over the last nstlist steps and then
  84  * either continue balancing or check if we need to trigger balancing.
  85  * Should be called after the ewcSTEP cycle counter has been stopped.
  86  * Returns if the load balancing is printing to fp_err.
  87  */
  88 void pme_loadbal_do(pme_load_balancing_t  *pme_lb,
  89                     struct t_commrec      *cr,
  90                     FILE                  *fp_err,
  91                     FILE                  *fp_log,
  92                     t_inputrec            *ir,
  93                     t_forcerec            *fr,
  94                     t_state               *state,
  95                     gmx_wallcycle_t        wcycle,
  96                     gmx_int64_t            step,
  97                     gmx_int64_t            step_rel,
  98                     gmx_bool              *bPrinting);
  99
 100 /*! \brief Finish the PME load balancing and print the settings when fplog!=NULL */
 101 void pme_loadbal_done(pme_load_balancing_t *pme_lb,
 102                       struct t_commrec     *cr,
 103                       FILE                 *fplog,
 104                       gmx_bool              bNonBondedOnGPU);
 105
 106 #endif