gmx::EnergyAccumulator< true, true > Class Template Reference

#include <gromacs/nbnxm/simd_energy_accumulator.h>

Description

template<>
class gmx::EnergyAccumulator< true, true >

Specialized energy accumulator class for energy accumulation with energy groups.

Sums energies into a temporary buffer with bins for each combination of an i-atom energy group with a pair of energy groups for two j-atoms. Reduction of this list of bins into the final energy group pair matrix is done outside the non-bonded kernel.

Public Member Functions
	EnergyAccumulator (int numEnergyGroups, int iClusterSize, int jClusterSize)
	Constructor. More...
void	clearEnergiesAndSetEnergyGroupsForJClusters (const EnergyGroupsPerCluster &energyGroupsPerCluster)
	Clears all energy buffers and sets the energy group indices for the j-clusters.
template<int iClusterSize>
void	initICluster (const int iCluster)
	Sets (internal) parameters for the atom in i-cluster iCluster.
void	addCoulombEnergy (const int iAtomInCluster, const real energy)
	Adds a single Coulomb energy contribution for atom with index in cluster: iAtomInCluster.
void	addVdwEnergy (const int iAtomInCluster, const real energy)
	Adds a single VdW energy contribution for atom with index in cluster: iAtomInCluster.
void	reduceIEnergies (const bool gmx_unused calculateCoulomb)
	Nothing do to here, reduction happens after the kernel call.
void	getEnergies (ArrayRef< real > coulombEnergies, ArrayRef< real > vdwEnergies) const
	Reduce the group-pair energy buffers produced by a SIMD kernels and return the results in the output buffers. More...

Constructor & Destructor Documentation

gmx::EnergyAccumulator< true, true >::EnergyAccumulator	(	int	numEnergyGroups,
		int	iClusterSize,
		int	jClusterSize
	)

Constructor.

Parameters

numEnergyGroups	The number of energy groups
iClusterSize	The i-cluster size
jClusterSize	The j-cluster size

Member Function Documentation

template<int jClusterSize>

void gmx::EnergyAccumulator< true, true >::getEnergies	(	ArrayRef< real >	coulombEnergies,
		ArrayRef< real >	vdwEnergies
	)		const

Reduce the group-pair energy buffers produced by a SIMD kernels and return the results in the output buffers.

The SIMD kernels produce a large number of energy buffer in SIMD registers to avoid scattered reads and writes.

Parameters

coulombEnergies	Buffer of Coulomb energies to accumulate to
vdwEnergies	Buffer of VdW energies to accumulate to

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

• src/gromacs/nbnxm/simd_energy_accumulator.h
• src/gromacs/nbnxm/simd_energy_accumulator.cpp