pme-load-balancing.h File Reference

#include "gromacs/mdtypes/forcerec.h"
#include "gromacs/mdtypes/interaction_const.h"
#include "gromacs/mdtypes/state.h"
#include "gromacs/timing/wallcycle.h"

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Description

This file contains function declarations necessary for managing automatic load balance of PME calculations (Coulomb and LJ).

Author

Berk Hess hess@.nosp@m.kth..nosp@m.se

Functions
bool	pme_loadbal_is_active (const pme_load_balancing_t *pme_lb)
	Return whether PME load balancing is active.
void	pme_loadbal_init (pme_load_balancing_t **pme_lb_p, struct t_commrec *cr, FILE *fp_log, const t_inputrec *ir, matrix box, const interaction_const_t *ic, struct gmx_pme_t *pmedata, gmx_bool bUseGPU, gmx_bool *bPrinting)
	Initialize the PP-PME load balacing data and infrastructure. More...
void	pme_loadbal_do (pme_load_balancing_t *pme_lb, struct t_commrec *cr, FILE *fp_err, FILE *fp_log, const t_inputrec *ir, t_forcerec *fr, t_state *state, gmx_wallcycle_t wcycle, gmx_int64_t step, gmx_int64_t step_rel, gmx_bool *bPrinting)
	Process cycles and PME load balance when necessary. More...
void	pme_loadbal_done (pme_load_balancing_t *pme_lb, struct t_commrec *cr, FILE *fplog, gmx_bool bNonBondedOnGPU)
	Finish the PME load balancing and print the settings when fplog!=NULL.

Function Documentation

void pme_loadbal_do	(	pme_load_balancing_t *	pme_lb,
		struct t_commrec *	cr,
		FILE *	fp_err,
		FILE *	fp_log,
		const t_inputrec *	ir,
		t_forcerec *	fr,
		t_state *	state,
		gmx_wallcycle_t	wcycle,
		gmx_int64_t	step,
		gmx_int64_t	step_rel,
		gmx_bool *	bPrinting
	)

Process cycles and PME load balance when necessary.

Process the cycles measured over the last nstlist steps and then either continue balancing or check if we need to trigger balancing. Should be called after the ewcSTEP cycle counter has been stopped. Returns if the load balancing is printing to fp_err.

void pme_loadbal_init	(	pme_load_balancing_t **	pme_lb_p,
		struct t_commrec *	cr,
		FILE *	fp_log,
		const t_inputrec *	ir,
		matrix	box,
		const interaction_const_t *	ic,
		struct gmx_pme_t *	pmedata,
		gmx_bool	bUseGPU,
		gmx_bool *	bPrinting
	)

Initialize the PP-PME load balacing data and infrastructure.

Initialize the PP-PME load balacing data and infrastructure. The actual load balancing might start right away, later or never. Returns in bPrinting whether the load balancing is printing to fp_err. The PME grid in pmedata is reused for smaller grids to lower the memory usage.