#include "gmxpre.h"
#include "pme-gpu-internal.h"
#include "config.h"
#include <list>
#include <string>
#include "gromacs/ewald/ewald-utils.h"
#include "gromacs/gpu_utils/gpu_utils.h"
#include "gromacs/math/invertmatrix.h"
#include "gromacs/math/units.h"
#include "gromacs/mdtypes/commrec.h"
#include "gromacs/utility/exceptions.h"
#include "gromacs/utility/gmxassert.h"
#include "gromacs/utility/logger.h"
#include "gromacs/utility/stringutil.h"
#include "pme-grid.h"
#include "pme-internal.h"

Include dependency graph for pme-gpu-internal.cpp:

Description

This file contains internal function implementations for performing the PME calculations on GPU.

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

Functions
static PmeGpuKernelParamsBase *	pme_gpu_get_kernel_params_base_ptr (const PmeGpu *pmeGpu)
	Wrapper for getting a pointer to the plain C++ part of the GPU kernel parameters structure. More...

gmx::ArrayRef< gmx::RVec >	pme_gpu_get_forces (PmeGpu *pmeGpu)
	Returns the GPU gathering staging forces buffer. More...

void	pme_gpu_get_energy_virial (const PmeGpu pmeGpu, real energy, matrix virial)
	Returns the output virial and energy of the PME solving. 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_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...

static void	pme_gpu_reinit_grids (PmeGpu *pmeGpu)
	(Re-)initializes all the PME GPU data related to the grid size and cut-off. More...

static void	pme_gpu_copy_common_data_from (const gmx_pme_t *pme)
	Copies everything useful from the PME CPU to the PME GPU structure. The goal is to minimize interaction with the PME CPU structure in the GPU code. More...

static bool	pme_gpu_check_restrictions (const gmx_pme_t pme, std::string error)
	Finds out if PME with given inputs is possible to run on GPU. More...

static void	pme_gpu_init (gmx_pme_t pme, gmx_device_info_t gpuInfo)
	Initializes the PME GPU data at the beginning of the run. More...

void	pme_gpu_transform_spline_atom_data (const PmeGpu pmeGpu, const pme_atomcomm_t atc, PmeSplineDataType type, int dimIndex, PmeLayoutTransform transform)
	Rearranges the atom spline data between the GPU and host layouts. Only used for test purposes so far, likely to be horribly slow. 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, gmx_device_info_t gpuInfo)
	(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, const int nAtoms, const real charges)
	Reallocates the local atoms data (charges, coordinates, etc.). Copies the charges to the GPU. More...

Function Documentation

static bool pme_gpu_check_restrictions	(	const gmx_pme_t *	pme,
		std::string *	error
	)

static

Finds out if PME with given inputs is possible to run on GPU.

Parameters

[in]	pme	The PME structure.
[out]	error	The error message if the input is not supported on GPU.

Returns: True if this PME input is possible to run on GPU, false otherwise.

static void pme_gpu_copy_common_data_from ( const gmx_pme_t * pme )

static

Copies everything useful from the PME CPU to the PME GPU structure. The goal is to minimize interaction with the PME CPU structure in the GPU code.

Parameters

[in] pme The PME structure.

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_get_energy_virial	(	const PmeGpu *	pmeGpu,
		real *	energy,
		matrix	virial
	)

Returns the output virial and energy of the PME solving.

Parameters

[in]	pmeGpu	The PME GPU structure.
[out]	energy	The output energy.
[out]	virial	The output virial matrix.

gmx::ArrayRef<gmx::RVec> pme_gpu_get_forces ( PmeGpu * pmeGpu )

Returns the GPU gathering staging forces buffer.

Parameters

[in] pmeGpu The PME GPU structure.

Returns: The input/output forces.

static PmeGpuKernelParamsBase* pme_gpu_get_kernel_params_base_ptr ( const PmeGpu * pmeGpu )

static

Wrapper for getting a pointer to the plain C++ part of the GPU kernel parameters structure.

Parameters

[in] pmeGpu The PME GPU structure.

Returns: The pointer to the kernel parameters.

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.

static void pme_gpu_init	(	gmx_pme_t *	pme,
		gmx_device_info_t *	gpuInfo
	)

static

Initializes the PME GPU data at the beginning of the run.

Parameters

[in,out]	pme	The PME structure.
[in,out]	gpuInfo	The GPU information structure.

void pme_gpu_reinit	(	gmx_pme_t *	pme,
		gmx_device_info_t *	gpuInfo
	)

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

Parameters

[in,out]	pme	The PME structure.
[in,out]	gpuInfo	The GPU information structure.

Exceptions

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

void pme_gpu_reinit_atoms	(	PmeGpu *	pmeGpu,
		const int	nAtoms,
		const real *	charges
	)

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]	charges	The pointer to the host-side array of particle charges.

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.

Parameters

[in] pmeGpu The PME GPU structure.

static void pme_gpu_reinit_grids ( PmeGpu * pmeGpu )

static

(Re-)initializes all the PME GPU data related to the grid size and cut-off.

Parameters

[in] pmeGpu The PME GPU structure.

void pme_gpu_transform_spline_atom_data	(	const PmeGpu *	pmeGpu,
		const pme_atomcomm_t *	atc,
		PmeSplineDataType	type,
		int	dimIndex,
		PmeLayoutTransform	transform
	)

Rearranges the atom spline data between the GPU and host layouts. Only used for test purposes so far, likely to be horribly slow.

Parameters

[in]	pmeGpu	The PME GPU structure.
[out]	atc	The PME CPU atom data structure (with a single-threaded layout).
[in]	type	The spline data type (values or derivatives).
[in]	dimIndex	Dimension index.
[in]	transform	Layout transform type

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.

Description

Functions

Function Documentation