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nbnxn_atomdata_output_t Struct Reference

#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< realf
 f, size natoms*fstride
 
gmx::HostVector< realfshift
 Shift force array, size SHIFTS*DIM.
 
gmx::HostVector< realVvdw
 Temporary Van der Waals group energy storage.
 
gmx::HostVector< realVc
 Temporary Coulomb group energy storage.
 
AlignedVector< realVSvdw
 Temporary SIMD Van der Waals group energy storage.
 
AlignedVector< realVSc
 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]kernelTypeType of non-bonded kernel
[in]numEnergyGroupsThe number of energy groups
[in]simdEnergyBufferStrideStride for entries in the energy buffers for SIMD kernels
[in]pinningPolicySets the pinning policy for all buffers used on the GPU

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