gmx::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 (NbnxmKernelType kernelType, int numEnergyGroups, PinningPolicy pinningPolicy)
	Constructor. More...
	nbnxn_atomdata_output_t (nbnxn_atomdata_output_t &&) noexcept
	Move constructor.
	~nbnxn_atomdata_output_t ()
	Destructor. More...

Public Attributes
HostVector< real >	f
	f, size natoms*fstride
HostVector< real >	fshift
	Shift force array, size c_numShiftVectors*DIM.
HostVector< real >	Vvdw
	Temporary Van der Waals group energy storage.
HostVector< real >	Vc
	Temporary Coulomb group energy storage.
std::unique_ptr < EnergyAccumulator< false, true > >	accumulatorSingleEnergies
	Accumulator for energy output with a single energy group.
std::unique_ptr < EnergyAccumulator< true, true > >	accumulatorGroupEnergies
	Accumulator for energy output with multiple energy groups.

Constructor & Destructor Documentation

gmx::nbnxn_atomdata_output_t::nbnxn_atomdata_output_t	(	NbnxmKernelType	kernelType,
		int	numEnergyGroups,
		PinningPolicy	pinningPolicy
	)

Constructor.

Parameters

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

gmx::nbnxn_atomdata_output_t::~nbnxn_atomdata_output_t ( )

default

Initial value:

{ pinningPolicy }),
    fshift({}, { pinningPolicy }),
    Vvdw({}, { pinningPolicy }),
    Vc({}, { pinningPolicy })
{
    fshift.resize(c_numShiftVectors * DIM);
    Vvdw.resize(numEnergyGroups * numEnergyGroups);
    Vc.resize(numEnergyGroups * numEnergyGroups);


    {
        if (numEnergyGroups == 1)
        {
            accumulatorSingleEnergies = std::make_unique<EnergyAccumulator<false, true>>();
        }
        else
        {
            const int c_iClusterSize = sc_iClusterSize(kernelType);
            const int c_jClusterSize = sc_jClusterSize(kernelType);

            accumulatorGroupEnergies = std::make_unique<EnergyAccumulator<true, true>>(
                    numEnergyGroups, c_iClusterSize, c_jClusterSize);
        }
    }
}

nbnxn_atomdata_output_t::nbnxn_atomdata_output_t(nbnxn_atomdata_output_t&&) noexcept = default

Destructor.

---

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

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