gmx::ListedForcesGpu::Impl Class Reference

#include <gromacs/listed_forces/listed_forces_gpu_impl.h>

Description

Implements GPU bondeds.

Public Member Functions
	Impl (const gmx_ffparams_t &ffparams, float electrostaticsScaleFactor, int numEnergyGroupsForListedForces, const DeviceInformation &deviceInfo, const DeviceContext &deviceContext, const DeviceStream &deviceStream, gmx_wallcycle *wcycle)
	Constructor.
	~Impl ()
	Destructor, non-default needed for freeing device-side buffers.
void	updateHaveInteractions (const InteractionDefinitions &idef)
	Update flag that tells whether there are bonded interactions suitable for the GPU. More...
void	updateInteractionListsAndDeviceBuffers (ArrayRef< const int > nbnxnAtomOrder, const InteractionDefinitions &idef, DeviceBuffer< Float4 > d_xqPtr, DeviceBuffer< RVec > d_fPtr, DeviceBuffer< RVec > d_fShiftPtr)
	Update lists of interactions from idef suitable for the GPU, using the data structures prepared for PP work. More...
void	setPbc (PbcType pbcType, const matrix box, bool canMoleculeSpanPbc)
	Update PBC data. More...
template<bool calcVir, bool calcEner>
void	launchKernel ()
	Launches bonded kernel on a GPU.
bool	haveInteractions () const
	Returns whether there are bonded interactions assigned to the GPU.
void	launchEnergyTransfer ()
	Launches the transfer of computed bonded energies.
void	waitAccumulateEnergyTerms (gmx_enerdata_t *enerd)
	Waits on the energy transfer, and accumulates bonded energies to enerd.
void	clearEnergies ()
	Clears the device side energy buffer.

Member Function Documentation

void gmx::ListedForcesGpu::Impl::setPbc	(	PbcType	pbcType,
		const matrix	box,
		bool	canMoleculeSpanPbc
	)

Update PBC data.

Converts PBC data from t_pbc into the PbcAiuc format and stores the latter.

Parameters

[in]	pbcType	The type of the periodic boundary.
[in]	box	The periodic boundary box matrix.
[in]	canMoleculeSpanPbc	Whether one molecule can have atoms in different PBC cells.

void gmx::ListedForcesGpu::Impl::updateHaveInteractions

(

const InteractionDefinitions &

idef

)

Update flag that tells whether there are bonded interactions suitable for the GPU.

Intended to be called early during search steps so domainWork flags can be populated.

void gmx::ListedForcesGpu::Impl::updateInteractionListsAndDeviceBuffers	(	ArrayRef< const int >	nbnxnAtomOrder,
		const InteractionDefinitions &	idef,
		DeviceBuffer< Float4 >	d_xqPtr,
		DeviceBuffer< RVec >	d_fPtr,
		DeviceBuffer< RVec >	d_fShiftPtr
	)

Update lists of interactions from idef suitable for the GPU, using the data structures prepared for PP work.

Intended to be called after each neighbour search stage. Copies the bonded interactions assigned to the GPU to device data structures, and updates device buffers that may have been updated after search.

Divides bonded interactions over threads and GPU. The bonded interactions are assigned by interaction type to GPU threads. The interaction types are assigned in blocks sized as kernelParams_.deviceSubGroupSize. The beginning and end (thread index) of each interaction type are stored in kernelParams_. Pointers to the relevant data structures on the GPU are also stored in kernelParams_.

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

• src/gromacs/listed_forces/listed_forces_gpu_impl.cpp
• src/gromacs/listed_forces/listed_forces_gpu_impl.h
• src/gromacs/listed_forces/listed_forces_gpu_impl_gpu.cpp
• src/gromacs/listed_forces/listed_forces_gpu_internal_sycl.cpp