gpu_data_mgmt.h File Reference

#include <memory>
#include "gromacs/gpu_utils/gpu_macros.h"
#include "gromacs/mdtypes/locality.h"
#include "nbnxm.h"

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Description

Declare interface for GPU data transfer for NBNXN module.

Author

Szilard Pall pall..nosp@m.szil.nosp@m.ard@g.nosp@m.mail.nosp@m..com

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

Functions
NbnxmGpu *	gmx::gpu_init (const DeviceStreamManager gmx_unused &deviceStreamManager, const interaction_const_t gmx_unused *ic, const PairlistParams gmx_unused &listParams, const nbnxn_atomdata_t gmx_unused *nbat, bool gmx_unused bLocalAndNonlocal)
	Initializes the data structures related to GPU nonbonded calculations. More...
void	gmx::gpu_init_pairlist (NbnxmGpu gmx_unused *nb, const struct NbnxnPairlistGpu gmx_unused *h_nblist, InteractionLocality gmx_unused iloc)
	Initializes pair-list data for GPU, called at every pair search step. More...
void	gmx::gpu_init_atomdata (NbnxmGpu gmx_unused *nb, const nbnxn_atomdata_t gmx_unused *nbat)
	Initializes atom-data on the GPU, called at every pair search step. More...
void	gmx::gpu_pme_loadbal_update_param (struct nonbonded_verlet_t gmx_unused *nbv, const interaction_const_t gmx_unused &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	gmx::gpu_upload_shiftvec (NbnxmGpu gmx_unused *nb, const nbnxn_atomdata_t gmx_unused *nbatom)
	Uploads shift vector to the GPU if the box is dynamic (otherwise just returns). More...
void	gmx::gpu_clear_outputs (NbnxmGpu gmx_unused *nb, bool gmx_unused computeVirial)
	Clears GPU outputs: nonbonded force, shift force and energy. More...
void	gmx::gpu_free (NbnxmGpu gmx_unused *nb)
	Frees all GPU resources used for the nonbonded calculations. More...
struct gmx_wallclock_gpu_nbnxn_t *	gmx::gpu_get_timings (NbnxmGpu gmx_unused *nb)
	Returns the GPU timings structure or NULL if GPU is not used or timing is off. More...
void	gmx::gpu_reset_timings (struct nonbonded_verlet_t gmx_unused *nbv)
	Resets nonbonded GPU timings. More...
int	gmx::gpu_min_ci_balanced (NbnxmGpu gmx_unused *nb)
	Calculates the minimum size of proximity lists to improve SM load balance with GPU non-bonded kernels. More...
bool	gmx::gpu_is_kernel_ewald_analytical (const NbnxmGpu gmx_unused *nb)
	Returns if analytical Ewald GPU kernels are used. More...
NBAtomDataGpu *	gmx::gpuGetNBAtomData (NbnxmGpu gmx_unused *nb)
	Returns an opaque pointer to the GPU NBNXM atom data.
DeviceBuffer< RVec >	gmx::gpu_get_f (NbnxmGpu gmx_unused *nb)
	Returns forces device buffer.
size_t	gmx::getExclusiveScanWorkingArraySize (GpuPairlist *plist, const DeviceStream &deviceStream)
	Calculates working memory required for exclusive sum, used in neighbour list sorting on GPU. More...
void	gmx::performExclusiveScan (size_t temporaryBufferSize, char *temporaryBuffer, GpuPairlist *plist, const DeviceStream &deviceStream)
	Perform exclusive scan to obtain input for sci sorting.