gmx::SettleGpu Class Reference

#include <gromacs/mdlib/settle_gpu.h>

Description

Class with interfaces and data for GPU version of SETTLE.

Public Member Functions
	SettleGpu (const gmx_mtop_t &mtop, const DeviceContext &deviceContext, const DeviceStream &deviceStream)
	Create SETTLE object. More...
void	apply (const DeviceBuffer< Float3 > &d_x, DeviceBuffer< Float3 > d_xp, bool updateVelocities, DeviceBuffer< Float3 > d_v, real invdt, bool computeVirial, tensor virialScaled, const PbcAiuc &pbcAiuc)
	Apply SETTLE. More...
void	set (const InteractionDefinitions &idef)
	Update data-structures (e.g. after NB search step). More...

Constructor & Destructor Documentation

gmx::SettleGpu::SettleGpu	(	const gmx_mtop_t &	mtop,
		const DeviceContext &	deviceContext,
		const DeviceStream &	deviceStream
	)

Create SETTLE object.

Extracts masses for oxygen and hydrogen as well as the O-H and H-H target distances from the topology data (mtop), check their values for consistency and calls the following constructor.

Parameters

[in]	mtop	Topology of the system to gen the masses for O and H atoms and target O-H and H-H distances. These values are also checked for consistency.
[in]	deviceContext	Device context (dummy in CUDA).
[in]	deviceStream	Device stream to use.

Member Function Documentation

void gmx::SettleGpu::apply	(	const DeviceBuffer< Float3 > &	d_x,
		DeviceBuffer< Float3 >	d_xp,
		bool	updateVelocities,
		DeviceBuffer< Float3 >	d_v,
		real	invdt,
		bool	computeVirial,
		tensor	virialScaled,
		const PbcAiuc &	pbcAiuc
	)

Apply SETTLE.

Applies SETTLE to coordinates and velocities, stored on GPU. Data at pointers d_xp and d_v change in the GPU memory. The results are not automatically copied back to the CPU memory. Method uses this class data structures which should be updated when needed using update method.

Parameters

[in]	d_x	Coordinates before timestep (in GPU memory)
[in,out]	d_xp	Coordinates after timestep (in GPU memory). The resulting constrained coordinates will be saved here.
[in]	updateVelocities	If the velocities should be updated.
[in,out]	d_v	Velocities to update (in GPU memory, can be nullptr if not updated)
[in]	invdt	Reciprocal timestep (to scale Lagrange multipliers when velocities are updated)
[in]	computeVirial	If virial should be updated.
[in,out]	virialScaled	Scaled virial tensor to be updated.
[in]	pbcAiuc	PBC data.

void gmx::SettleGpu::set

(

const InteractionDefinitions &

idef

)

Update data-structures (e.g. after NB search step).

Updates the constraints data and copies it to the GPU. Should be called if the particles were sorted, redistributed between domains, etc. Does not recycle the data preparation routines from the CPU version. All three atoms from single water molecule should be handled by the same GPU.

SETTLEs atom ID's is taken from idef.il[F_SETTLE].iatoms.

Parameters

[in]

idef

System topology

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

• src/gromacs/mdlib/settle_gpu.h
• src/gromacs/mdlib/settle_gpu.cpp