PLMD::metatomic::vesin::cuda Namespace Reference

Classes
struct	CellListBuffers
	Buffers for cell list-based neighbor search. More...
struct	CudaNeighborListExtras

Functions
void	free_neighbors (VesinNeighborList &neighbors)
	Frees GPU memory associated with a VesinNeighborList.
CudaNeighborListExtras *	get_cuda_extras (VesinNeighborList *neighbors)
	Get the CudaNeighborListExtras stored inside VesinNeighborList's opaque pointer.
void	neighbors (const double(*points)[3], size_t n_points, const double box[3][3], const bool periodic[3], VesinOptions options, VesinNeighborList &neighbors)
	Computes the neighbor list on the GPU.

Function Documentation

free_neighbors()

void PLMD::metatomic::vesin::cuda::free_neighbors

(

VesinNeighborList &

neighbors

)

Frees GPU memory associated with a VesinNeighborList.

This function should be called to release all CUDA-allocated memory tied to the given neighbor list. It does not delete the structure itself, only the device-side memory buffers.

Parameters

neighbors

Reference to the VesinNeighborList to clean up.

get_cuda_extras()

CudaNeighborListExtras * PLMD::metatomic::vesin::cuda::get_cuda_extras

(

VesinNeighborList *

neighbors

)

Get the CudaNeighborListExtras stored inside VesinNeighborList's opaque pointer.

neighbors()

void PLMD::metatomic::vesin::cuda::neighbors	(	const double(*)	points[3],
		size_t	n_points,
		const double	box[3][3],
		const bool	periodic[3],
		VesinOptions	options,
		VesinNeighborList &	neighbors )

Computes the neighbor list on the GPU.

This function only works under Minimum Image Convention for now.

This function generates a neighbor list for a set of points within a periodic simulation box using GPU acceleration. The output is stored in a VesinNeighborList structure, which must be initialized for GPU usage.

Parameters

points	Pointer to an array of 3D points (shape: [n_points][3]).
n_points	Number of points (atoms, particles, etc.).
box	3×3 matrix defining the bounding box of the system.
periodic	Array of three booleans indicating periodicity in each dimension.
options	Struct holding parameters such as cutoff, symmetry, etc.
neighbors	Output neighbor list (device memory will be allocated as needed).