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36 #ifndef _pme_loadbal_h
37 #define _pme_loadbal_h
43 #include "gromacs/legacyheaders/types/commrec_fwd.h"
44 #include "gromacs/legacyheaders/types/forcerec.h"
45 #include "gromacs/legacyheaders/types/inputrec.h"
46 #include "gromacs/legacyheaders/types/interaction_const.h"
47 #include "gromacs/legacyheaders/types/state.h"
49 typedef struct pme_load_balancing *pme_load_balancing_t;
51 /* Initialze the PP-PME load balacing data and infrastructure */
52 void pme_loadbal_init(pme_load_balancing_t *pme_lb_p,
53 const t_inputrec *ir, matrix box,
54 const interaction_const_t *ic,
57 /* Try to adjust the PME grid and Coulomb cut-off.
58 * The adjustment is done to generate a different non-bonded PP and PME load.
59 * With separate PME nodes (PP and PME on different processes) or with
60 * a GPU (PP on GPU, PME on CPU), PP and PME run on different resources
61 * and changing the load will affect the load balance and performance.
62 * The total time for a set of integration steps is monitored and a range
63 * of grid/cut-off setups is scanned. After calling pme_load_balance many
64 * times and acquiring enough statistics, the best performing setup is chosen.
65 * Here we try to take into account fluctuations and changes due to external
66 * factors as well as DD load balancing.
67 * Returns TRUE the load balancing continues, FALSE is the balancing is done.
69 gmx_bool pme_load_balance(pme_load_balancing_t pme_lb,
76 interaction_const_t *ic,
77 struct nonbonded_verlet_t *nbv,
81 /* Restart the PME load balancing discarding all timings gathered up till now */
82 void restart_pme_loadbal(pme_load_balancing_t pme_lb, int n);
84 /* Finish the PME load balancing and print the settings when fplog!=NULL */
85 void pme_loadbal_done(pme_load_balancing_t pme_lb,
86 t_commrec *cr, FILE *fplog,
87 gmx_bool bNonBondedOnGPU);
93 #endif /* _pme_loadbal_h */