nbnxn_gpu_data_mgmt.h File Reference

#include "gromacs/gmxlib/gpu_utils/gpu_macros.h"
#include "gromacs/legacyheaders/types/hw_info.h"
#include "gromacs/legacyheaders/types/interaction_const.h"
#include "gromacs/legacyheaders/types/simple.h"
#include "gromacs/mdlib/nbnxn_gpu_types.h"

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Description

Declare interface for GPU data transfer for NBNXN module.

Author

Mark Abraham mark..nosp@m.j.ab.nosp@m.raham.nosp@m.@gma.nosp@m.il.co.nosp@m.m

Functions
void	nbnxn_gpu_init (FILE *fplog, gmx_nbnxn_gpu_t **p_nb, const struct gmx_gpu_info_t *gpu_info, const gmx_gpu_opt_t *gpu_opt, const interaction_const_t *ic, nonbonded_verlet_group_t *nbv_grp, int my_gpu_index, int rank, gmx_bool bLocalAndNonlocal)
	Initializes the data structures related to GPU nonbonded calculations. More...
void	nbnxn_gpu_init_pairlist (gmx_nbnxn_gpu_t *nb, const struct nbnxn_pairlist_t *h_nblist, int iloc)
	Initializes pair-list data for GPU, called at every pair search step. More...
void	nbnxn_gpu_init_atomdata (gmx_nbnxn_gpu_t *nb, const struct nbnxn_atomdata_t *nbat)
	Initializes atom-data on the GPU, called at every pair search step. More...
void	nbnxn_gpu_pme_loadbal_update_param (const struct nonbonded_verlet_t *nbv, const interaction_const_t *ic)
	Re-generate the GPU Ewald force table, resets rlist, and update the electrostatic type switching to twin cut-off (or back) if needed.
void	nbnxn_gpu_upload_shiftvec (gmx_nbnxn_gpu_t *nb, const struct nbnxn_atomdata_t *nbatom)
	Uploads shift vector to the GPU if the box is dynamic (otherwise just returns). More...
void	nbnxn_gpu_clear_outputs (gmx_nbnxn_gpu_t *nb, int flags)
	Clears GPU outputs: nonbonded force, shift force and energy. More...
void	nbnxn_gpu_free (gmx_nbnxn_gpu_t *nb)
	Frees all GPU resources used for the nonbonded calculations. More...
struct gmx_wallclock_gpu_t *	nbnxn_gpu_get_timings (gmx_nbnxn_gpu_t *nb)
	Returns the GPU timings structure or NULL if GPU is not used or timing is off. More...
void	nbnxn_gpu_reset_timings (struct nonbonded_verlet_t *nbv)
	Resets nonbonded GPU timings. More...
int	nbnxn_gpu_min_ci_balanced (gmx_nbnxn_gpu_t *nb)
	Calculates the minimum size of proximity lists to improve SM load balance with GPU non-bonded kernels. More...
gmx_bool	nbnxn_gpu_is_kernel_ewald_analytical (const gmx_nbnxn_gpu_t *nb)
	Returns if analytical Ewald GPU kernels are used. More...

Function Documentation

void nbnxn_gpu_clear_outputs	(	gmx_nbnxn_gpu_t *	nb,
		int	flags
	)

Clears GPU outputs: nonbonded force, shift force and energy.

void nbnxn_gpu_free

(

gmx_nbnxn_gpu_t *

nb

)

Frees all GPU resources used for the nonbonded calculations.

struct gmx_wallclock_gpu_t* nbnxn_gpu_get_timings

(

gmx_nbnxn_gpu_t *

nb

)

Returns the GPU timings structure or NULL if GPU is not used or timing is off.

void nbnxn_gpu_init	(	FILE *	fplog,
		gmx_nbnxn_gpu_t **	p_nb,
		const struct gmx_gpu_info_t *	gpu_info,
		const gmx_gpu_opt_t *	gpu_opt,
		const interaction_const_t *	ic,
		nonbonded_verlet_group_t *	nbv_grp,
		int	my_gpu_index,
		int	rank,
		gmx_bool	bLocalAndNonlocal
	)

Initializes the data structures related to GPU nonbonded calculations.

void nbnxn_gpu_init_atomdata	(	gmx_nbnxn_gpu_t *	nb,
		const struct nbnxn_atomdata_t *	nbat
	)

Initializes atom-data on the GPU, called at every pair search step.

void nbnxn_gpu_init_pairlist	(	gmx_nbnxn_gpu_t *	nb,
		const struct nbnxn_pairlist_t *	h_nblist,
		int	iloc
	)

Initializes pair-list data for GPU, called at every pair search step.

gmx_bool nbnxn_gpu_is_kernel_ewald_analytical

(

const gmx_nbnxn_gpu_t *

nb

)

Returns if analytical Ewald GPU kernels are used.

int nbnxn_gpu_min_ci_balanced

(

gmx_nbnxn_gpu_t *

nb

)

Calculates the minimum size of proximity lists to improve SM load balance with GPU non-bonded kernels.

void nbnxn_gpu_reset_timings

(

nonbonded_verlet_t *

nbv

)

Resets nonbonded GPU timings.

Resets nonbonded GPU timings.

void nbnxn_gpu_upload_shiftvec	(	gmx_nbnxn_gpu_t *	nb,
		const struct nbnxn_atomdata_t *	nbatom
	)

Uploads shift vector to the GPU if the box is dynamic (otherwise just returns).