nonbonded_verlet_t Struct Reference

#include <gromacs/mdlib/nb_verlet.h>

Collaboration diagram for nonbonded_verlet_t:

Description

Top-level non-bonded data structure for the Verlet-type cut-off scheme.

Public Attributes
std::unique_ptr < NbnxnListParameters >	listParams
	Parameters for the search and list pruning setup.
nbnxn_search_t	nbs
	n vs n atom pair searching data
int	ngrp
	number of interaction groups
nonbonded_verlet_group_t	grp [2]
	local and non-local interaction group
nbnxn_atomdata_t *	nbat
	atom data
gmx_bool	bUseGPU
	TRUE when non-bonded interactions are computed on a physical GPU.
EmulateGpuNonbonded	emulateGpu
	true when non-bonded interactions are computed on the CPU using GPU-style pair lists
gmx_nbnxn_gpu_t *	gpu_nbv
	pointer to GPU nb verlet data
int	min_ci_balanced
	pair list balancing parameter used for the 8x8x8 GPU kernels

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

• src/gromacs/mdlib/nb_verlet.h