Description

GPU pair list structure.

Public Attributes
int	na_c
	number of atoms per cluster

int	nsci
	size of sci, # of i clusters in the list

int	sci_nalloc
	allocation size of sci

DeviceBuffer< nbnxn_sci_t >	sci
	list of i-cluster ("super-clusters")

gpuPlistSorting	sorting
	sorted pair list and data used for sorting

int	ncjPacked
	total # of packed j clusters

int	cjPacked_nalloc
	allocation size of cjPacked

DeviceBuffer< nbnxn_cj_packed_t >	cjPacked
	Packed j cluster list, contains j cluster number and index into the i cluster list.

int	nimask
	of packed j clusters * # of warps

int	imask_nalloc
	allocation size of imask

DeviceBuffer< unsigned int >	imask
	imask for 2 warps for each 4*j cluster group

DeviceBuffer< nbnxn_excl_t >	excl
	atom interaction bits

int	nexcl
	count for excl

int	excl_nalloc
	allocation size of excl

bool	haveFreshList
	true after search, indicates that initial pruning with outer pruning is needed

int	rollingPruningNumParts
	the number of parts/steps over which one cycle of rolling pruning takes places

int	rollingPruningPart
	the next part to which the rolling pruning needs to be applied

DeviceBuffer< int >	d_rollingPruningPart
	device memory buffer (1 value per thread block) for next part to which the rolling pruning needs to be applied

int	d_rollingPruningPart_size = -1
	size of rolling pruning part buffer on device

int	d_rollingPruningPart_size_alloc = -1
	allocated size of rolling pruning part buffer on device

The documentation for this struct was generated from the following file:

Public Attributes