gmx::GpuPairlist Class Reference

#include <gromacs/nbnxm/gpu_types_common.h>

Collaboration diagram for gmx::GpuPairlist:

Description

GPU pair list structure.

Public Member Functions
	GpuPairlist (const GpuPairlist &)=delete
	Do not allow copy construct.
	GpuPairlist (GpuPairlist &&)=delete
	Do not allow move construct until device buffers have ownership semantics.
GpuPairlist &	operator= (const GpuPairlist &)=delete
	Do not allow copy assign.
GpuPairlist &	operator= (GpuPairlist &&)=delete
	Do not allow move assign until device buffers have ownership semantics.

Public Attributes
int	numAtomsPerCluster = -1
	number of atoms per cluster
int	numSci = -1
	size of sci, # of i clusters in the list
int	sciAllocationSize = -1
	allocation size of sci
DeviceBuffer< nbnxn_sci_t >	sci = nullptr
	list of i-cluster ("super-clusters")
GpuPairlistSorting	sorting
	sorted pair list and data used for sorting
int	numPackedJClusters = -1
	total # of packed j clusters
int	packedJClustersAllocationSize = -1
	allocation size of cjPacked
DeviceBuffer< nbnxn_cj_packed_t >	cjPacked = nullptr
	Packed j cluster list, contains j cluster number and index into the i cluster list.
int	numIMask = -1
	of packed j clusters * # of warps
int	iMaskAllocationSize = -1
	allocation size of imask
DeviceBuffer< unsigned int >	imask = nullptr
	imask for 2 warps for each 4*j cluster group
DeviceBuffer< nbnxn_excl_t >	excl = nullptr
	atom interaction bits
int	numExcl = 1
	count for excl
int	exclAllocationSize = -1
	allocation size of excl
bool	haveFreshList = false
	true after search, indicates that initial pruning with outer pruning is needed
int	rollingPruningNumParts = 0
	the number of parts/steps over which one cycle of rolling pruning takes places
int	rollingPruningPart = 0
	the next part to which the rolling pruning needs to be applied
DeviceBuffer< int >	d_rollingPruningPart = nullptr
	device memory buffer (1 value per thread block) for next part to which the rolling pruning needs to be applied
int	d_rollingPruningPartSize = -1
	size of rolling pruning part buffer on device
int	d_rollingPruningPartAllocationSize = -1
	allocated size of rolling pruning part buffer on device

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The documentation for this class was generated from the following files:

• src/gromacs/nbnxm/gpu_types_common.h
• src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp