#include <gromacs/mdlib/update_constrain_gpu_impl.h>

Description

Class with interfaces and data for GPU version of Update-Constraint.

Public Member Functions
	Impl (const t_inputrec &ir, const gmx_mtop_t &mtop, int numTempScaleValues, const DeviceContext &deviceContext, const DeviceStream &deviceStream, gmx_wallcycle *wcycle)
	Create Update-Constrain object. More...

void	integrate (GpuEventSynchronizer *fReadyOnDevice, real dt, bool updateVelocities, bool computeVirial, tensor virial, bool doTemperatureScaling, gmx::ArrayRef< const t_grp_tcstat > tcstat, bool doParrinelloRahman, float dtPressureCouple, const gmx::Matrix3x3 &prVelocityScalingMatrix)
	Integrate. More...

void	scaleCoordinates (const Matrix3x3 &scalingMatrix)
	Scale coordinates on the GPU for the pressure coupling. More...

void	scaleVelocities (const Matrix3x3 &scalingMatrix)
	Scale velocities on the GPU for the pressure coupling. More...

void	set (DeviceBuffer< Float3 > d_x, DeviceBuffer< Float3 > d_v, DeviceBuffer< Float3 > d_f, const InteractionDefinitions &idef, const t_mdatoms &md)
	Set the pointers and update data-structures (e.g. after NB search step). More...

void	setPbc (PbcType pbcType, const matrix box)
	Update PBC data. More...

GpuEventSynchronizer *	xUpdatedOnDeviceEvent ()
	Return the synchronizer associated with the event indicated that the coordinates are ready on the device.

Static Public Member Functions
static bool	isNumCoupledConstraintsSupported (const gmx_mtop_t &mtop)
	Returns whether the maximum number of coupled constraints is supported by the GPU LINCS code. More...

Constructor & Destructor Documentation

gmx::UpdateConstrainGpu::Impl::Impl	(	const t_inputrec &	ir,
		const gmx_mtop_t &	mtop,
		int	numTempScaleValues,
		const DeviceContext &	deviceContext,
		const DeviceStream &	deviceStream,
		gmx_wallcycle *	wcycle
	)

Create Update-Constrain object.

The constructor is given a non-nullptr deviceStream, in which all the update and constrain routines are executed.

Parameters

[in]	ir	Input record data: LINCS takes number of iterations and order of projection from it.
[in]	mtop	Topology of the system: SETTLE gets the masses for O and H atoms and target O-H and H-H distances from this object.
[in]	numTempScaleValues	Number of temperature scaling groups. Set zero for no temperature coupling.
[in]	deviceContext	GPU device context.
[in]	deviceStream	GPU stream to use.
[in]	wcycle	The wallclock counter

Member Function Documentation

void gmx::UpdateConstrainGpu::Impl::integrate	(	GpuEventSynchronizer *	fReadyOnDevice,
		real	dt,
		bool	updateVelocities,
		bool	computeVirial,
		tensor	virial,
		bool	doTemperatureScaling,
		gmx::ArrayRef< const t_grp_tcstat >	tcstat,
		bool	doParrinelloRahman,
		float	dtPressureCouple,
		const gmx::Matrix3x3 &	prVelocityScalingMatrix
	)

Integrate.

Integrates the equation of motion using Leap-Frog algorithm and applies LINCS and SETTLE constraints. If computeVirial is true, constraints virial is written at the provided pointer. doTempCouple should be true if:

The temperature coupling is enabled.
This is the temperature coupling step. Parameters virial/lambdas can be nullptr if computeVirial/doTempCouple are false.

Parameters

[in]	fReadyOnDevice	Event synchronizer indicating that the forces are ready in the device memory.
[in]	dt	Timestep.
[in]	updateVelocities	If the velocities should be constrained.
[in]	computeVirial	If virial should be updated.
[out]	virial	Place to save virial tensor.
[in]	doTemperatureScaling	If velocities should be scaled for temperature coupling.
[in]	tcstat	Temperature coupling data.
[in]	doParrinelloRahman	If current step is a Parrinello-Rahman pressure coupling step.
[in]	dtPressureCouple	Period between pressure coupling steps.
[in]	prVelocityScalingMatrix	Parrinello-Rahman velocity scaling matrix.

static bool gmx::UpdateConstrainGpu::Impl::isNumCoupledConstraintsSupported ( const gmx_mtop_t & mtop )

static

Returns whether the maximum number of coupled constraints is supported by the GPU LINCS code.

Parameters

[in] mtop The molecular topology

void gmx::UpdateConstrainGpu::Impl::scaleCoordinates ( const Matrix3x3 & scalingMatrix )

Scale coordinates on the GPU for the pressure coupling.

After pressure coupling step, the box size may change. Hence, the coordinates should be scaled so that all the particles fit in the new box.

Parameters

[in] scalingMatrix Coordinates scaling matrix.

void gmx::UpdateConstrainGpu::Impl::scaleVelocities ( const Matrix3x3 & scalingMatrix )

Scale velocities on the GPU for the pressure coupling.

After pressure coupling step, the box size may change. In the C-Rescale algorithm, velocities should be scaled.

Parameters

[in] scalingMatrix Velocities scaling matrix.

void gmx::UpdateConstrainGpu::Impl::set	(	DeviceBuffer< Float3 >	d_x,
		DeviceBuffer< Float3 >	d_v,
		DeviceBuffer< Float3 >	d_f,
		const InteractionDefinitions &	idef,
		const t_mdatoms &	md
	)

Set the pointers and update data-structures (e.g. after NB search step).

Parameters

[in,out]	d_x	Device buffer with coordinates.
[in,out]	d_v	Device buffer with velocities.
[in]	d_f	Device buffer with forces.
[in]	idef	System topology
[in]	md	Atoms data.

void gmx::UpdateConstrainGpu::Impl::setPbc	(	PbcType	pbcType,
		const matrix	box
	)

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.

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

src/gromacs/mdlib/update_constrain_gpu_impl.h
src/gromacs/mdlib/update_constrain_gpu_impl.cpp

Description

Public Member Functions

Static Public Member Functions

Constructor & Destructor Documentation

Member Function Documentation