Classes
struct	BatchResult
struct	DeviceInfo
struct	Footprint
struct	Plan

Functions
BatchResult	analyzeResident (const double xyz, const double box, int nAtoms, int nFrames, double rc=5.5, const double *boxLow=nullptr, int nBox=3)
	xyz is frame-major, atom, xyz.
DeviceInfo	probeDevice ()
Footprint	estimateFootprint (int nAtoms, int nFrames, int kMax=16, int maxSixRingsPerAtom=16)
int	maxResidentFrames (const DeviceInfo &dev, int nAtoms, int kMax=16, int maxSixRingsPerAtom=16, double safety=0.80)
Plan	planBatch (int nAtoms, int requestedFrames, int kMax=16, int maxSixRingsPerAtom=16, double safety=0.80)

Function Documentation

◆ analyzeResident()

BatchResult gpu::analyzeResident	(	const double *	xyz,
		const double *	box,
		int	nAtoms,
		int	nFrames,
		double	rc = 5.5,
		const double *	boxLow = nullptr,
		int	nBox = 3 )

xyz is frame-major, atom, xyz.

box is frame-major three lengths when boxLow is null and nBox is 3. When boxLow is set or nBox is at least 6, box is one dump box (3 spans or 6 span+tilt) shared by every frame and the device walk uses lammpsBoxToLinkcell. rc is the cell-list cutoff; 5.5 matches the host k-NN candidate shell.

◆ estimateFootprint()

Footprint gpu::estimateFootprint	(	int	nAtoms,
		int	nFrames,
		int	kMax = 16,
		int	maxSixRingsPerAtom = 16 )

◆ maxResidentFrames()

int gpu::maxResidentFrames	(	const DeviceInfo &	dev,
		int	nAtoms,
		int	kMax = 16,
		int	maxSixRingsPerAtom = 16,
		double	safety = 0.80 )

◆ planBatch()

Plan gpu::planBatch	(	int	nAtoms,
		int	requestedFrames,
		int	kMax = 16,
		int	maxSixRingsPerAtom = 16,
		double	safety = 0.80 )

◆ probeDevice()

DeviceInfo gpu::probeDevice ( )