#include "gromacs/fft/fft.h"
#include "gromacs/gpu_utils/devicebuffer_datatype.h"
#include "gromacs/gpu_utils/gpu_macros.h"
#include "pme_gpu_types_host.h"
#include "pme_output.h"

Include dependency graph for pme_gpu_internal.h:

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Description

This file contains internal function definitions for performing the PME calculations on GPU. These are not meant to be exposed outside of the PME GPU code. As of now, their bodies are still in the common pme_gpu.cpp files.

Author: Aleksei Iupinov a.yup.nosp@m.inov.nosp@m.@gmai.nosp@m.l.co.nosp@m.m

Classes
class	gmx::ArrayRef< typename >
	STL-like interface to a C array of T (or part of a std container of T). More...

Macros
#define	FEP_STATE_A 0
	Grid index of FEP state A (or unperturbed system)

#define	FEP_STATE_B 1
	Grid index of FEP state B.

Typedefs
typedef struct gmx_parallel_3dfft *	gmx_parallel_3dfft_t

Enumerations
enum	PmeSplineDataType { Values, Derivatives }
	Type of spline data.

enum	GridOrdering { YZX, XYZ, Count }
	PME grid dimension ordering (from major to minor)

Functions
int	pme_gpu_get_atom_data_block_size ()
	Returns the size of the block size requirement. More...

int	pme_gpu_get_atoms_per_warp (const PmeGpu *pmeGpu)
	Return the number of atoms per warp.

void	pme_gpu_synchronize (const PmeGpu *pmeGpu)
	Synchronizes the current computation, waiting for the GPU kernels/transfers to finish. More...

void	pme_gpu_alloc_energy_virial (PmeGpu *pmeGpu)
	Allocates the fixed size energy and virial buffer both on GPU and CPU. More...

void	pme_gpu_free_energy_virial (PmeGpu *pmeGpu)
	Frees the energy and virial memory both on GPU and CPU. More...

void	pme_gpu_clear_energy_virial (const PmeGpu *pmeGpu, bool gpuGraphWithSeparatePmeRank)
	Clears the energy and virial memory on GPU with 0. Should be called at the end of PME computation which returned energy/virial. More...

void	pme_gpu_realloc_and_copy_bspline_values (PmeGpu *pmeGpu, int gridIndex=0)
	Reallocates and copies the pre-computed B-spline values to the GPU. More...

void	pme_gpu_free_bspline_values (PmeGpu *pmeGpu)
	Frees the pre-computed B-spline values on the GPU (and the transfer CPU buffers). More...

void	pme_gpu_realloc_forces (PmeGpu *pmeGpu)
	Reallocates the GPU buffer for the PME forces. More...

void	pme_gpu_free_forces (const PmeGpu *pmeGpu)
	Frees the GPU buffer for the PME forces. More...

void	pme_gpu_copy_input_forces (PmeGpu *pmeGpu)
	Copies the forces from the CPU buffer to the GPU (to reduce them with the PME GPU gathered forces). To be called e.g. after the bonded calculations. More...

void	pme_gpu_copy_output_forces (PmeGpu *pmeGpu)
	Copies the forces from the GPU to the CPU buffer. To be called after the gathering stage. More...

bool	pme_gpu_stream_query (const PmeGpu *pmeGpu)
	Checks whether work in the PME GPU stream has completed. More...

void	pme_gpu_realloc_and_copy_input_coefficients (const PmeGpu pmeGpu, const float h_coefficients, int gridIndex=0)
	Reallocates the buffer on the GPU and copies the charges/coefficients from the CPU buffer. Clears the padded part if needed. More...

void	pme_gpu_free_coefficients (const PmeGpu *pmeGpu)
	Frees the charges/coefficients on the GPU. More...

void	pme_gpu_realloc_spline_data (PmeGpu *pmeGpu)
	Reallocates the buffers on the GPU and the host for the atoms spline data. More...

void	pme_gpu_free_spline_data (PmeGpu *pmeGpu)
	Frees the buffers on the GPU for the atoms spline data. More...

void	pme_gpu_realloc_grid_indices (PmeGpu *pmeGpu)
	Reallocates the buffers on the GPU and the host for the particle gridline indices. More...

void	pme_gpu_free_grid_indices (PmeGpu *pmeGpu)
	Frees the buffer on the GPU for the particle gridline indices. More...

void	pme_gpu_realloc_grids (PmeGpu *pmeGpu)
	Reallocates the real space grid and the complex reciprocal grid (if needed) on the GPU. More...

void	pme_gpu_free_grids (const PmeGpu *pmeGpu)
	Frees the real space grid and the complex reciprocal grid (if needed) on the GPU. More...

void	pme_gpu_reinit_haloexchange (PmeGpu *pmeGpu)
	Reinitialize PME halo exchange parameters and staging device buffers for MPI communication. More...

void	pme_gpu_free_haloexchange (const PmeGpu *pmeGpu)
	Frees device staging buffers used for PME halo exchange. More...

void	pme_gpu_clear_grids (const PmeGpu *pmeGpu)
	Clears the real space grid on the GPU. Should be called at the end of each computation. More...

void	pme_gpu_realloc_and_copy_fract_shifts (PmeGpu *pmeGpu)
	Reallocates and copies the pre-computed fractional coordinates' shifts to the GPU. More...

void	pme_gpu_free_fract_shifts (const PmeGpu *pmeGpu)
	Frees the pre-computed fractional coordinates' shifts on the GPU. More...

void	pme_gpu_copy_input_gather_grid (const PmeGpu pmeGpu, const float h_grid, int gridIndex=0)
	Copies the input real-space grid from the host to the GPU. More...

void	pme_gpu_copy_output_spread_grid (const PmeGpu pmeGpu, float h_grid, int gridIndex=0)
	Copies the output real-space grid from the GPU to the host. More...

void	pme_gpu_copy_output_spread_atom_data (PmeGpu *pmeGpu)
	Copies the spread output spline data and gridline indices from the GPU to the host. More...

void	pme_gpu_copy_input_gather_atom_data (const PmeGpu *pmeGpu)
	Copies the gather input spline data and gridline indices from the host to the GPU. More...

void	pme_gpu_sync_spread_grid (const PmeGpu *pmeGpu)
	Waits for the grid copying to the host-side buffer after spreading to finish. More...

void	pme_gpu_reinit_3dfft (const PmeGpu *pmeGpu)
	Initializes the CUDA FFT structures. More...

void	pme_gpu_destroy_3dfft (const PmeGpu *pmeGpu)
	Destroys the CUDA FFT structures. More...

void	pme_gpu_spread (PmeGpu pmeGpu, GpuEventSynchronizer xReadyOnDevice, gmx::ArrayRef< PmeAndFftGrids > h_grids, bool computeSplines, bool spreadCharges, real lambda, bool useGpuDirectComm, gmx::PmeCoordinateReceiverGpu pmeCoordinateReceiverGpu, bool useMdGpuGraph, gmx_wallcycle wcycle)
	A GPU spline computation and charge spreading function. More...

void	pme_gpu_3dfft (const PmeGpu *pmeGpu, enum gmx_fft_direction direction, int gridIndex=0)
	3D FFT R2C/C2R routine. More...

void	pme_gpu_solve (PmeGpu pmeGpu, int gridIndex, t_complex h_grid, GridOrdering gridOrdering, bool computeEnergyAndVirial)
	A GPU Fourier space solving function. More...

void	pme_gpu_gather (PmeGpu pmeGpu, gmx::ArrayRef< PmeAndFftGrids > h_grids, float lambda, gmx_wallcycle wcycle, bool computeVirial)
	A GPU force gathering function. More...

void	pme_gpu_set_kernelparam_coordinates (const PmeGpu *pmeGpu, DeviceBuffer< gmx::RVec > d_x)
	Sets the device pointer to coordinate data. More...

DeviceBuffer< gmx::RVec >	pme_gpu_get_kernelparam_forces (const PmeGpu *pmeGpu)
	Return pointer to device copy of force data. More...

void	pme_gpu_set_kernelparam_useNvshmem (const PmeGpu *pmeGpu, bool useNvshmem)

GpuEventSynchronizer *	pme_gpu_get_forces_ready_synchronizer (const PmeGpu *pmeGpu)
	Return pointer to the sync object triggered after the PME force calculation completion. More...

const PmeGpuSettings &	pme_gpu_settings (const PmeGpu *pmeGpu)
	Returns the PME GPU settings. More...

PmeGpuStaging &	pme_gpu_staging (PmeGpu *pmeGpu)
	Returns the PME GPU staging object. More...

void	pme_gpu_set_testing (PmeGpu *pmeGpu, bool testing)
	Sets whether the PME module is running in testing mode. More...

void	pme_gpu_getEnergyAndVirial (const gmx_pme_t &pme, float lambda, PmeOutput *output)
	Returns the energy and virial GPU outputs, useful for testing. More...

PmeOutput	pme_gpu_getOutput (gmx_pme_t *pme, bool computeEnergyAndVirial, real lambdaQ)
	Returns the GPU outputs (forces, energy and virial) More...

void	pme_gpu_update_input_box (PmeGpu *pmeGpu, const matrix box)
	Updates the unit cell parameters. Does not check if update is necessary - that is done in pme_gpu_prepare_computation(). More...

void	pme_gpu_get_real_grid_sizes (const PmeGpu pmeGpu, gmx::IVec gridSize, gmx::IVec *paddedGridSize)
	Get the normal/padded grid dimensions of the real-space PME grid on GPU. Only used in tests. More...

void	pme_gpu_reinit (gmx_pme_t pme, const DeviceContext deviceContext, const DeviceStream deviceStream, const PmeGpuProgram pmeGpuProgram, bool useMdGpuGraph)
	(Re-)initializes the PME GPU data at the beginning of the run or on DLB. More...

void	pme_gpu_destroy (PmeGpu *pmeGpu)
	Destroys the PME GPU data at the end of the run. More...

void	pme_gpu_reinit_atoms (PmeGpu pmeGpu, int nAtoms, const real chargesA, const real *chargesB=nullptr)
	Reallocates the local atoms data (charges, coordinates, etc.). Copies the charges to the GPU. More...

void	pme_gpu_reinit_computation (const PmeGpu *pmeGpu)
	The PME GPU reinitialization function that is called both at the end of any PME computation and on any load balancing. More...

PmeOutput	pme_gpu_wait_finish_task (gmx_pme_t pme, bool computeEnergyAndVirial, real lambdaQ, gmx_wallcycle wcycle)
	Blocks until PME GPU tasks are completed, and gets the output forces and virial/energy (if they were to be computed). More...

Function Documentation

void pme_gpu_3dfft	(	const PmeGpu *	pmeGpu,
		enum gmx_fft_direction	direction,
		int	gridIndex = `0`
	)

3D FFT R2C/C2R routine.

Parameters

[in]	pmeGpu	The PME GPU structure.
[in]	direction	Transform direction (real-to-complex or complex-to-real)
[in]	gridIndex	The index of the grid to use. 0 is Coulomb in the normal state or FEP state A and 1 is Coulomb in FEP state B.

void pme_gpu_alloc_energy_virial ( PmeGpu * pmeGpu )

Allocates the fixed size energy and virial buffer both on GPU and CPU.

Parameters

[in,out] pmeGpu The PME GPU structure.

void pme_gpu_clear_energy_virial	(	const PmeGpu *	pmeGpu,
		bool	gpuGraphWithSeparatePmeRank
	)

Clears the energy and virial memory on GPU with 0. Should be called at the end of PME computation which returned energy/virial.

Parameters

[in]	pmeGpu	The PME GPU structure.
[in]	gpuGraphWithSeparatePmeRank	Whether MD GPU Graph with separate PME rank is in use.

void pme_gpu_clear_grids ( const PmeGpu * pmeGpu )

Clears the real space grid on the GPU. Should be called at the end of each computation.

Parameters

[in] pmeGpu The PME GPU structure.

void pme_gpu_copy_input_forces ( PmeGpu * pmeGpu )

Copies the forces from the CPU buffer to the GPU (to reduce them with the PME GPU gathered forces). To be called e.g. after the bonded calculations.

Parameters

[in] pmeGpu The PME GPU structure.

void pme_gpu_copy_input_gather_atom_data ( const PmeGpu * pmeGpu )

Copies the gather input spline data and gridline indices from the host to the GPU.

Parameters

[in] pmeGpu The PME GPU structure.

void pme_gpu_copy_input_gather_grid	(	const PmeGpu *	pmeGpu,
		const float *	h_grid,
		int	gridIndex = `0`
	)

Copies the input real-space grid from the host to the GPU.

Parameters

[in]	pmeGpu	The PME GPU structure.
[in]	h_grid	The host-side grid buffer.
[in]	gridIndex	The index of the grid to use. 0 is Coulomb in the normal state or FEP state A and 1 is Coulomb in FEP state B.

void pme_gpu_copy_output_forces ( PmeGpu * pmeGpu )

Copies the forces from the GPU to the CPU buffer. To be called after the gathering stage.

Parameters

[in] pmeGpu The PME GPU structure.

void pme_gpu_copy_output_spread_atom_data ( PmeGpu * pmeGpu )

Copies the spread output spline data and gridline indices from the GPU to the host.

Parameters

[in] pmeGpu The PME GPU structure.

void pme_gpu_copy_output_spread_grid	(	const PmeGpu *	pmeGpu,
		float *	h_grid,
		int	gridIndex = `0`
	)

Copies the output real-space grid from the GPU to the host.

Parameters

[in]	pmeGpu	The PME GPU structure.
[out]	h_grid	The host-side grid buffer.
[in]	gridIndex	The index of the grid to use. 0 is Coulomb in the normal state or FEP state A and 1 is Coulomb in FEP state B.

void pme_gpu_destroy ( PmeGpu * pmeGpu )

Destroys the PME GPU data at the end of the run.

Parameters

[in] pmeGpu The PME GPU structure.

void pme_gpu_destroy_3dfft ( const PmeGpu * pmeGpu )

Destroys the CUDA FFT structures.

Parameters

[in] pmeGpu The PME GPU structure.

void pme_gpu_free_bspline_values ( PmeGpu * pmeGpu )

Frees the pre-computed B-spline values on the GPU (and the transfer CPU buffers).

Parameters

[in] pmeGpu The PME GPU structure.

void pme_gpu_free_coefficients ( const PmeGpu * pmeGpu )

Frees the charges/coefficients on the GPU.

Parameters

[in] pmeGpu The PME GPU structure.

void pme_gpu_free_energy_virial ( PmeGpu * pmeGpu )

Frees the energy and virial memory both on GPU and CPU.

Parameters

[in] pmeGpu The PME GPU structure.

void pme_gpu_free_forces ( const PmeGpu * pmeGpu )

Frees the GPU buffer for the PME forces.

Parameters

[in] pmeGpu The PME GPU structure.

void pme_gpu_free_fract_shifts ( const PmeGpu * pmeGpu )

Frees the pre-computed fractional coordinates' shifts on the GPU.

Parameters

[in] pmeGpu The PME GPU structure.

void pme_gpu_free_grid_indices ( PmeGpu * pmeGpu )

Frees the buffer on the GPU for the particle gridline indices.

Parameters

[in] pmeGpu The PME GPU structure.

void pme_gpu_free_grids ( const PmeGpu * pmeGpu )

Frees the real space grid and the complex reciprocal grid (if needed) on the GPU.

Parameters

[in] pmeGpu The PME GPU structure.

void pme_gpu_free_haloexchange ( const PmeGpu * pmeGpu )

Frees device staging buffers used for PME halo exchange.

Parameters

[in] pmeGpu The PME GPU structure.

void pme_gpu_free_spline_data ( PmeGpu * pmeGpu )

Frees the buffers on the GPU for the atoms spline data.

Parameters

[in] pmeGpu The PME GPU structure.

void pme_gpu_gather	(	PmeGpu *	pmeGpu,
		gmx::ArrayRef< PmeAndFftGrids >	h_grids,
		float	lambda,
		gmx_wallcycle *	wcycle,
		bool	computeVirial
	)

A GPU force gathering function.

Parameters

[in]	pmeGpu	The PME GPU structure.
[in]	h_grids	The host-side grid buffers and FFT setup (used only in testing mode).
[in]	lambda	The lambda value to use.
[in]	wcycle	The wallclock counter.
[in]	computeVirial	Whether this is a virial step.

int pme_gpu_get_atom_data_block_size ( )

Returns the size of the block size requirement.

The GPU version of PME requires that the coordinates array have a size divisible by the returned number.

Returns: Number of atoms in a single GPU atom data chunk, which determines a minimum divisor of the size of the memory allocated.

GpuEventSynchronizer* pme_gpu_get_forces_ready_synchronizer ( const PmeGpu * pmeGpu )

Return pointer to the sync object triggered after the PME force calculation completion.

Parameters

[in] pmeGpu The PME GPU structure.

Returns: Pointer to sync object

DeviceBuffer<gmx::RVec> pme_gpu_get_kernelparam_forces ( const PmeGpu * pmeGpu )

Return pointer to device copy of force data.

Parameters

[in] pmeGpu The PME GPU structure.

Returns: Pointer to force data

void pme_gpu_get_real_grid_sizes	(	const PmeGpu *	pmeGpu,
		gmx::IVec *	gridSize,
		gmx::IVec *	paddedGridSize
	)

Get the normal/padded grid dimensions of the real-space PME grid on GPU. Only used in tests.

Parameters

[in]	pmeGpu	The PME GPU structure.
[out]	gridSize	Pointer to the grid dimensions to fill in.
[out]	paddedGridSize	Pointer to the padded grid dimensions to fill in.

void pme_gpu_getEnergyAndVirial	(	const gmx_pme_t &	pme,
		float	lambda,
		PmeOutput *	output
	)

Returns the energy and virial GPU outputs, useful for testing.

It is the caller's responsibility to be aware of whether the GPU handled the solve stage.

Parameters

[in]	pme	The PME structure.
[in]	lambda	The lambda value to use when calculating the results.
[out]	output	Pointer to output where energy and virial should be stored.

PmeOutput pme_gpu_getOutput	(	gmx_pme_t *	pme,
		bool	computeEnergyAndVirial,
		real	lambdaQ
	)

Returns the GPU outputs (forces, energy and virial)

Parameters

[in]	pme	The PME structure.
[in]	computeEnergyAndVirial	Whether the energy and virial are being computed
[in]	lambdaQ	The Coulomb lambda to use when finalizing the output.

Returns: The output object.

void pme_gpu_realloc_and_copy_bspline_values	(	PmeGpu *	pmeGpu,
		int	gridIndex = `0`
	)

Reallocates and copies the pre-computed B-spline values to the GPU.

Parameters

[in,out]	pmeGpu	The PME GPU structure.
[in]	gridIndex	The index of the grid to use. 0 is Coulomb in the normal state or FEP state A and 1 is Coulomb in FEP state B.

void pme_gpu_realloc_and_copy_fract_shifts ( PmeGpu * pmeGpu )

Reallocates and copies the pre-computed fractional coordinates' shifts to the GPU.

Parameters

[in] pmeGpu The PME GPU structure.

void pme_gpu_realloc_and_copy_input_coefficients	(	const PmeGpu *	pmeGpu,
		const float *	h_coefficients,
		int	gridIndex = `0`
	)

Reallocates the buffer on the GPU and copies the charges/coefficients from the CPU buffer. Clears the padded part if needed.

Parameters

[in]	pmeGpu	The PME GPU structure.
[in]	h_coefficients	The input atom charges/coefficients.
[in]	gridIndex	The index of the grid to use. 0 is Coulomb in the normal state or FEP state A and 1 is Coulomb in FEP state B.

Does not need to be done for every PME computation, only whenever the local charges change. (So, in the beginning of the run, or on DD step).

void pme_gpu_realloc_forces ( PmeGpu * pmeGpu )

Reallocates the GPU buffer for the PME forces.

Parameters

[in] pmeGpu The PME GPU structure.

void pme_gpu_realloc_grid_indices ( PmeGpu * pmeGpu )

Reallocates the buffers on the GPU and the host for the particle gridline indices.

Parameters

[in,out] pmeGpu The PME GPU structure.

void pme_gpu_realloc_grids ( PmeGpu * pmeGpu )

Reallocates the real space grid and the complex reciprocal grid (if needed) on the GPU.

Parameters

[in] pmeGpu The PME GPU structure.

void pme_gpu_realloc_spline_data ( PmeGpu * pmeGpu )

Reallocates the buffers on the GPU and the host for the atoms spline data.

Parameters

[in,out] pmeGpu The PME GPU structure.

void pme_gpu_reinit	(	gmx_pme_t *	pme,
		const DeviceContext *	deviceContext,
		const DeviceStream *	deviceStream,
		const PmeGpuProgram *	pmeGpuProgram,
		bool	useMdGpuGraph
	)

(Re-)initializes the PME GPU data at the beginning of the run or on DLB.

Parameters

[in,out]	pme	The PME structure.
[in]	deviceContext	The GPU context.
[in]	deviceStream	The GPU stream.
[in,out]	pmeGpuProgram	The handle to the program/kernel data created outside (e.g. in unit tests/runner)
[in]	useMdGpuGraph	Whether MD GPU Graph is in use

Exceptions

gmx::NotImplementedError if this generally valid PME structure is not valid for GPU runs.

void pme_gpu_reinit_3dfft ( const PmeGpu * pmeGpu )

Initializes the CUDA FFT structures.

Parameters

[in] pmeGpu The PME GPU structure.

void pme_gpu_reinit_atoms	(	PmeGpu *	pmeGpu,
		int	nAtoms,
		const real *	chargesA,
		const real *	chargesB = `nullptr`
	)

Reallocates the local atoms data (charges, coordinates, etc.). Copies the charges to the GPU.

Parameters

[in]	pmeGpu	The PME GPU structure.
[in]	nAtoms	The number of particles.
[in]	chargesA	The pointer to the host-side array of particle charges in the unperturbed state or FEP state A.
[in]	chargesB	The pointer to the host-side array of particle charges in FEP state B.

This is a function that should only be called in the beginning of the run and on domain decomposition. Should be called before the pme_gpu_set_io_ranges.

void pme_gpu_reinit_computation ( const PmeGpu * pmeGpu )

The PME GPU reinitialization function that is called both at the end of any PME computation and on any load balancing.

This clears the device-side working buffers in preparation for new computation.

Parameters

[in] pmeGpu The PME GPU structure.

void pme_gpu_reinit_haloexchange ( PmeGpu * pmeGpu )

Reinitialize PME halo exchange parameters and staging device buffers for MPI communication.

Parameters

[in] pmeGpu The PME GPU structure.

void pme_gpu_set_kernelparam_coordinates	(	const PmeGpu *	pmeGpu,
		DeviceBuffer< gmx::RVec >	d_x
	)

Sets the device pointer to coordinate data.

Parameters

[in]	pmeGpu	The PME GPU structure.
[in]	d_x	Pointer to coordinate data

void pme_gpu_set_testing	(	PmeGpu *	pmeGpu,
		bool	testing
	)

inline

Sets whether the PME module is running in testing mode.

Parameters

[in]	pmeGpu	The PME GPU structure.
[in]	testing	Whether testing mode is on.

const PmeGpuSettings& pme_gpu_settings ( const PmeGpu * pmeGpu )

inline

Returns the PME GPU settings.

Parameters

[in] pmeGpu The PME GPU structure.

Returns: The settings for PME on GPU

void pme_gpu_solve	(	PmeGpu *	pmeGpu,
		int	gridIndex,
		t_complex *	h_grid,
		GridOrdering	gridOrdering,
		bool	computeEnergyAndVirial
	)

A GPU Fourier space solving function.

Parameters

[in]	pmeGpu	The PME GPU structure.
[in]	gridIndex	The index of the grid to use. 0 is Coulomb in the normal state or FEP state A and 1 is Coulomb in FEP state B.
[in,out]	h_grid	The host-side input and output Fourier grid buffer (used only with testing or host-side FFT)
[in]	gridOrdering	Specifies the dimenion ordering of the complex grid. TODO: store this information?
[in]	computeEnergyAndVirial	Tells if the energy and virial computation should be performed.

void pme_gpu_spread	(	PmeGpu *	pmeGpu,
		GpuEventSynchronizer *	xReadyOnDevice,
		gmx::ArrayRef< PmeAndFftGrids >	h_grids,
		bool	computeSplines,
		bool	spreadCharges,
		real	lambda,
		bool	useGpuDirectComm,
		gmx::PmeCoordinateReceiverGpu *	pmeCoordinateReceiverGpu,
		bool	useMdGpuGraph,
		gmx_wallcycle *	wcycle
	)

A GPU spline computation and charge spreading function.

Parameters

[in]	pmeGpu	The PME GPU structure.
[in]	xReadyOnDevice	Event synchronizer indicating that the coordinates are ready in the device memory; can be nullptr when invoked on a separate PME rank or from PME tests.
[out]	h_grids	The host-side grid buffers and FFT setup (used only if the result of the spread is expected on the host, e.g. testing or host-side FFT)
[in]	computeSplines	Should the computation of spline parameters and gridline indices be performed.
[in]	spreadCharges	Should the charges/coefficients be spread on the grid.
[in]	lambda	The lambda value of the current system state.
[in]	useGpuDirectComm	Whether direct GPU PME-PP communication is active
[in]	pmeCoordinateReceiverGpu	Coordinate receiver object, which must be valid when direct GPU PME-PP communication is active
[in]	useMdGpuGraph	Whether MD GPU Graph is in use.
[in]	wcycle	The wallclock counter.

PmeGpuStaging& pme_gpu_staging ( PmeGpu * pmeGpu )

inline

Returns the PME GPU staging object.

Parameters

[in] pmeGpu The PME GPU structure.

Returns: The staging object for PME on GPU

bool pme_gpu_stream_query ( const PmeGpu * pmeGpu )

Checks whether work in the PME GPU stream has completed.

Parameters

[in] pmeGpu The PME GPU structure.

Returns: True if work in the PME stream has completed.

void pme_gpu_sync_spread_grid ( const PmeGpu * pmeGpu )

Waits for the grid copying to the host-side buffer after spreading to finish.

Parameters

[in] pmeGpu The PME GPU structure.

void pme_gpu_synchronize ( const PmeGpu * pmeGpu )

Synchronizes the current computation, waiting for the GPU kernels/transfers to finish.

Parameters

[in] pmeGpu The PME GPU structure.

void pme_gpu_update_input_box	(	PmeGpu *	pmeGpu,
		const matrix	box
	)

Updates the unit cell parameters. Does not check if update is necessary - that is done in pme_gpu_prepare_computation().

Parameters

[in]	pmeGpu	The PME GPU structure.
[in]	box	The unit cell box.

PmeOutput pme_gpu_wait_finish_task	(	gmx_pme_t *	pme,
		bool	computeEnergyAndVirial,
		real	lambdaQ,
		gmx_wallcycle *	wcycle
	)

Blocks until PME GPU tasks are completed, and gets the output forces and virial/energy (if they were to be computed).

Parameters

[in]	pme	The PME data structure.
[in]	computeEnergyAndVirial	Tells if the energy and virial computation should be performed.
[in]	lambdaQ	The Coulomb lambda to use when calculating the results.
[out]	wcycle	The wallclock counter.

Returns: The output forces, energy and virial

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