nbnxm_gpu.h File Reference

#include "gromacs/gpu_utils/gpu_macros.h"
#include "gromacs/math/vectypes.h"
#include "gromacs/mdtypes/locality.h"
#include "gromacs/nbnxm/atomdata.h"
#include "gromacs/utility/basedefinitions.h"
#include "gromacs/utility/real.h"
#include "nbnxm.h"

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Description

Declare interface for GPU execution 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
static bool	Nbnxm::useLjCombRule (const enum VdwType vdwType)
	Returns true if LJ combination rules are used in the non-bonded kernels. More...
void	Nbnxm::gpu_copy_xq_to_gpu (NbnxmGpu gmx_unused *nb, const struct nbnxn_atomdata_t gmx_unused *nbdata, gmx::AtomLocality gmx_unused aloc)
	Launch asynchronously the xq buffer host to device copy. More...
void	Nbnxm::gpu_launch_kernel (NbnxmGpu gmx_unused *nb, const gmx::StepWorkload gmx_unused &stepWork, gmx::InteractionLocality gmx_unused iloc)
	Launch asynchronously the nonbonded force calculations. More...
void	Nbnxm::gpu_launch_kernel_pruneonly (NbnxmGpu gmx_unused *nb, gmx::InteractionLocality gmx_unused iloc, int gmx_unused numParts)
	Launch asynchronously the nonbonded prune-only kernel. More...
void	Nbnxm::gpu_launch_cpyback (NbnxmGpu gmx_unused *nb, nbnxn_atomdata_t gmx_unused *nbatom, const gmx::StepWorkload gmx_unused &stepWork, gmx::AtomLocality gmx_unused aloc)
	Launch asynchronously the download of short-range forces from the GPU (and energies/shift forces if required).
bool	Nbnxm::gpu_try_finish_task (NbnxmGpu gmx_unused *nb, const gmx::StepWorkload gmx_unused &stepWork, gmx::AtomLocality gmx_unused aloc, real gmx_unused *e_lj, real gmx_unused *e_el, gmx::ArrayRef< gmx::RVec > gmx_unused shiftForces, GpuTaskCompletion gmx_unused completionKind)
	Attempts to complete nonbonded GPU task. More...
float	Nbnxm::gpu_wait_finish_task (NbnxmGpu gmx_unused *nb, const gmx::StepWorkload gmx_unused &stepWork, gmx::AtomLocality gmx_unused aloc, real gmx_unused *e_lj, real gmx_unused *e_el, gmx::ArrayRef< gmx::RVec > gmx_unused shiftForces, gmx_wallcycle gmx_unused *wcycle)
	Completes the nonbonded GPU task blocking until GPU tasks and data transfers to finish. More...
void	Nbnxm::nbnxn_gpu_init_x_to_nbat_x (const Nbnxm::GridSet gmx_unused &gridSet, NbnxmGpu gmx_unused *gpu_nbv)
	Initialization for X buffer operations on GPU. Called on the NS step and performs (re-)allocations and memory copies. !
void	Nbnxm::nbnxn_gpu_x_to_nbat_x (const Nbnxm::Grid gmx_unused &grid, NbnxmGpu gmx_unused *gpu_nbv, DeviceBuffer< gmx::RVec > gmx_unused d_x, GpuEventSynchronizer gmx_unused *xReadyOnDevice, gmx::AtomLocality gmx_unused locality, int gmx_unused gridId, int gmx_unused numColumnsMax, bool gmx_unused mustInsertNonLocalDependency)
	X buffer operations on GPU: performs conversion from rvec to nb format. More...
void	Nbnxm::nbnxnInsertNonlocalGpuDependency (NbnxmGpu gmx_unused *nb, gmx::InteractionLocality gmx_unused interactionLocality)
	Sync the nonlocal stream with dependent tasks in the local queue. More...
void	Nbnxm::setupGpuShortRangeWork (NbnxmGpu gmx_unused *nb, const gmx::ListedForcesGpu gmx_unused *listedForcesGpu, gmx::InteractionLocality gmx_unused iLocality)
	Set up internal flags that indicate what type of short-range work there is. More...
bool	Nbnxm::haveGpuShortRangeWork (const NbnxmGpu gmx_unused *nb, gmx::InteractionLocality gmx_unused interactionLocality)
	Returns true if there is GPU short-range work for the given interaction locality. More...