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36 /*! \libinternal \file
38 * \brief This file contains function declarations necessary for
39 * managing automatic load balance of PME calculations (Coulomb and
42 * \author Berk Hess <hess@kth.se>
44 * \ingroup module_ewald
47 #ifndef GMX_EWALD_PME_LOAD_BALANCING_H
48 #define GMX_EWALD_PME_LOAD_BALANCING_H
50 #include "gromacs/mdtypes/forcerec.h"
51 #include "gromacs/mdtypes/interaction_const.h"
52 #include "gromacs/timing/wallcycle.h"
54 struct nonbonded_verlet_t;
66 /*! \brief Object to manage PME load balancing */
67 struct pme_load_balancing_t;
69 /*! \brief Return whether PME load balancing is active */
70 bool pme_loadbal_is_active(const pme_load_balancing_t* pme_lb);
72 /*! \brief Initialize the PP-PME load balacing data and infrastructure
74 * Initialize the PP-PME load balacing data and infrastructure.
75 * The actual load balancing might start right away, later or never.
76 * The PME grid in pmedata is reused for smaller grids to lower the memory
79 void pme_loadbal_init(pme_load_balancing_t** pme_lb_p,
81 const gmx::MDLogger& mdlog,
84 const interaction_const_t& ic,
85 const nonbonded_verlet_t& nbv,
89 /*! \brief Process cycles and PME load balance when necessary
91 * Process the cycles measured over the last nstlist steps and then
92 * either continue balancing or check if we need to trigger balancing.
93 * Should be called after the ewcSTEP cycle counter has been stopped.
94 * Returns if the load balancing is printing to fp_err.
96 void pme_loadbal_do(pme_load_balancing_t* pme_lb,
100 const gmx::MDLogger& mdlog,
101 const t_inputrec& ir,
104 gmx::ArrayRef<const gmx::RVec> x,
105 gmx_wallcycle_t wcycle,
109 bool useGpuPmePpCommunication);
111 /*! \brief Finish the PME load balancing and print the settings when fplog!=NULL */
112 void pme_loadbal_done(pme_load_balancing_t* pme_lb, FILE* fplog, const gmx::MDLogger& mdlog, gmx_bool bNonBondedOnGPU);