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35 /*! \libinternal \file
37 * \brief This file contains function declarations necessary for
38 * managing automatic load balance of PME calculations (Coulomb and
41 * \author Berk Hess <hess@kth.se>
43 * \ingroup module_ewald
46 #ifndef GMX_EWALD_PME_LOAD_BALANCING_H
47 #define GMX_EWALD_PME_LOAD_BALANCING_H
49 #include "gromacs/mdtypes/forcerec.h"
50 #include "gromacs/mdtypes/interaction_const.h"
51 #include "gromacs/timing/wallcycle.h"
53 struct NbnxnListParameters;
63 /*! \brief Object to manage PME load balancing */
64 struct pme_load_balancing_t;
66 /*! \brief Return whether PME load balancing is active */
67 bool pme_loadbal_is_active(const pme_load_balancing_t *pme_lb);
69 /*! \brief Initialize the PP-PME load balacing data and infrastructure
71 * Initialize the PP-PME load balacing data and infrastructure.
72 * The actual load balancing might start right away, later or never.
73 * Returns in bPrinting whether the load balancing is printing to fp_err.
74 * The PME grid in pmedata is reused for smaller grids to lower the memory
77 void pme_loadbal_init(pme_load_balancing_t **pme_lb_p,
79 const gmx::MDLogger &mdlog,
82 const interaction_const_t *ic,
83 const NbnxnListParameters *listParams,
88 /*! \brief Process cycles and PME load balance when necessary
90 * Process the cycles measured over the last nstlist steps and then
91 * either continue balancing or check if we need to trigger balancing.
92 * Should be called after the ewcSTEP cycle counter has been stopped.
93 * Returns if the load balancing is printing to fp_err.
95 void pme_loadbal_do(pme_load_balancing_t *pme_lb,
99 const gmx::MDLogger &mdlog,
100 const t_inputrec *ir,
103 gmx_wallcycle_t wcycle,
105 gmx_int64_t step_rel,
106 gmx_bool *bPrinting);
108 /*! \brief Finish the PME load balancing and print the settings when fplog!=NULL */
109 void pme_loadbal_done(pme_load_balancing_t *pme_lb,
111 const gmx::MDLogger &mdlog,
112 gmx_bool bNonBondedOnGPU);