#include <gromacs/nbnxm/atomdata.h>

Description

Struct that holds force and energy output buffers.

Public Member Functions
	nbnxn_atomdata_output_t (Nbnxm::KernelType kernelType, int numEnergyGroups, int simdEnergyBufferStride, gmx::PinningPolicy pinningPolicy)
	Constructor. More...

Public Attributes
gmx::HostVector< real >	f
	f, size natoms*fstride

gmx::HostVector< real >	fshift
	Shift force array, size c_numShiftVectors*DIM.

gmx::HostVector< real >	Vvdw
	Temporary Van der Waals group energy storage.

gmx::HostVector< real >	Vc
	Temporary Coulomb group energy storage.

AlignedVector< real >	VSvdw
	Temporary SIMD Van der Waals group energy storage.

AlignedVector< real >	VSc
	Temporary SIMD Coulomb group energy storage.

Constructor & Destructor Documentation

nbnxn_atomdata_output_t::nbnxn_atomdata_output_t	(	Nbnxm::KernelType	kernelType,
		int	numEnergyGroups,
		int	simdEnergyBufferStride,
		gmx::PinningPolicy	pinningPolicy
	)

Constructor.

Parameters

[in]	kernelType	Type of non-bonded kernel
[in]	numEnergyGroups	The number of energy groups
[in]	simdEnergyBufferStride	Stride for entries in the energy buffers for SIMD kernels
[in]	pinningPolicy	Sets the pinning policy for all buffers used on the GPU

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