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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/legacyheaders/types/commrec_fwd.h"
50 #include "gromacs/legacyheaders/types/forcerec.h"
51 #include "gromacs/legacyheaders/types/inputrec.h"
52 #include "gromacs/legacyheaders/types/interaction_const.h"
53 #include "gromacs/legacyheaders/types/state.h"
54 #include "gromacs/timing/wallcycle.h"
56 /*! \brief Object to manage PME load balancing */
57 struct pme_load_balancing_t;
59 /*! \brief Initialize the PP-PME load balacing data and infrastructure
61 * Initialize the PP-PME load balacing data and infrastructure.
62 * The actual load balancing might start right away, later or never.
63 * Returns in bPrinting whether the load balancing is printing to fp_err.
64 * The PME grid in pmedata is reused for smaller grids to lower the memory
67 void pme_loadbal_init(pme_load_balancing_t **pme_lb_p,
70 const interaction_const_t *ic,
71 struct gmx_pme_t *pmedata,
73 gmx_bool bSepPMERanks,
76 /*! \brief Process cycles and PME load balance when necessary
78 * Process the cycles measured over the last nstlist steps and then
79 * either continue balancing or check if we need to trigger balancing.
80 * Should be called after the ewcSTEP cycle counter has been stopped.
81 * Returns if the load balancing is printing to fp_err.
83 void pme_loadbal_do(pme_load_balancing_t *pme_lb,
90 gmx_wallcycle_t wcycle,
95 /*! \brief Restart the PME load balancing discarding all timings gathered up till now */
96 void restart_pme_loadbal(pme_load_balancing_t *pme_lb, int n);
98 /*! \brief Finish the PME load balancing and print the settings when fplog!=NULL */
99 void pme_loadbal_done(pme_load_balancing_t *pme_lb,
100 t_commrec *cr, FILE *fplog,
101 gmx_bool bNonBondedOnGPU);