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pme_gpu_internal.h File Reference
#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 (const 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 (const 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 (const 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 (const 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 (const PmeGpu *pmeGpu, GpuEventSynchronizer *xReadyOnDevice, float **h_grids, gmx_parallel_3dfft_t *fftSetup, 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 (const 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, float **h_grids, gmx_parallel_3dfft_t *fftSetup, 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::RVecpme_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 PmeGpuSettingspme_gpu_settings (const PmeGpu *pmeGpu)
 Returns the PME GPU settings. More...
 
const PmeGpuStagingpme_gpu_staging (const 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 (const 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]pmeGpuThe PME GPU structure.
[in]directionTransform direction (real-to-complex or complex-to-real)
[in]gridIndexThe 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]pmeGpuThe 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]pmeGpuThe PME GPU structure.
[in]gpuGraphWithSeparatePmeRankWhether 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]pmeGpuThe 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]pmeGpuThe 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]pmeGpuThe 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]pmeGpuThe PME GPU structure.
[in]h_gridThe host-side grid buffer.
[in]gridIndexThe 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]pmeGpuThe PME GPU structure.
void pme_gpu_copy_output_spread_atom_data ( const PmeGpu pmeGpu)

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

Parameters
[in]pmeGpuThe 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]pmeGpuThe PME GPU structure.
[out]h_gridThe host-side grid buffer.
[in]gridIndexThe 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]pmeGpuThe PME GPU structure.
void pme_gpu_destroy_3dfft ( const PmeGpu pmeGpu)

Destroys the CUDA FFT structures.

Parameters
[in]pmeGpuThe PME GPU structure.
void pme_gpu_free_bspline_values ( const PmeGpu pmeGpu)

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

Parameters
[in]pmeGpuThe PME GPU structure.
void pme_gpu_free_coefficients ( const PmeGpu pmeGpu)

Frees the charges/coefficients on the GPU.

Parameters
[in]pmeGpuThe PME GPU structure.
void pme_gpu_free_energy_virial ( PmeGpu pmeGpu)

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

Parameters
[in]pmeGpuThe PME GPU structure.
void pme_gpu_free_forces ( const PmeGpu pmeGpu)

Frees the GPU buffer for the PME forces.

Parameters
[in]pmeGpuThe PME GPU structure.
void pme_gpu_free_fract_shifts ( const PmeGpu pmeGpu)

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

Parameters
[in]pmeGpuThe PME GPU structure.
void pme_gpu_free_grid_indices ( const PmeGpu pmeGpu)

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

Parameters
[in]pmeGpuThe 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]pmeGpuThe PME GPU structure.
void pme_gpu_free_haloexchange ( const PmeGpu pmeGpu)

Frees device staging buffers used for PME halo exchange.

Parameters
[in]pmeGpuThe PME GPU structure.
void pme_gpu_free_spline_data ( const PmeGpu pmeGpu)

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

Parameters
[in]pmeGpuThe PME GPU structure.
void pme_gpu_gather ( PmeGpu pmeGpu,
float **  h_grids,
gmx_parallel_3dfft_t fftSetup,
float  lambda,
gmx_wallcycle *  wcycle,
bool  computeVirial 
)

A GPU force gathering function.

Parameters
[in]pmeGpuThe PME GPU structure.
[in]h_gridsThe host-side grid buffer (used only in testing mode).
[in]fftSetupHost-side FFT setup structure used in Mixed mode
[in]lambdaThe lambda value to use.
[in]wcycleThe wallclock counter.
[in]computeVirialWhether 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]pmeGpuThe 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]pmeGpuThe 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]pmeGpuThe PME GPU structure.
[out]gridSizePointer to the grid dimensions to fill in.
[out]paddedGridSizePointer 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]pmeThe PME structure.
[in]lambdaThe lambda value to use when calculating the results.
[out]outputPointer to output where energy and virial should be stored.
PmeOutput pme_gpu_getOutput ( const gmx_pme_t &  pme,
bool  computeEnergyAndVirial,
real  lambdaQ 
)

Returns the GPU outputs (forces, energy and virial)

Parameters
[in]pmeThe PME structure.
[in]computeEnergyAndVirialWhether the energy and virial are being computed
[in]lambdaQThe 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]pmeGpuThe PME GPU structure.
[in]gridIndexThe 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]pmeGpuThe 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]pmeGpuThe PME GPU structure.
[in]h_coefficientsThe input atom charges/coefficients.
[in]gridIndexThe 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]pmeGpuThe 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]pmeGpuThe 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]pmeGpuThe 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]pmeGpuThe 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]pmeThe PME structure.
[in]deviceContextThe GPU context.
[in]deviceStreamThe GPU stream.
[in,out]pmeGpuProgramThe handle to the program/kernel data created outside (e.g. in unit tests/runner)
[in]useMdGpuGraphWhether MD GPU Graph is in use
Exceptions
gmx::NotImplementedErrorif 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]pmeGpuThe 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]pmeGpuThe PME GPU structure.
[in]nAtomsThe number of particles.
[in]chargesAThe pointer to the host-side array of particle charges in the unperturbed state or FEP state A.
[in]chargesBThe 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]pmeGpuThe PME GPU structure.
void pme_gpu_reinit_haloexchange ( PmeGpu pmeGpu)

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

Parameters
[in]pmeGpuThe 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]pmeGpuThe PME GPU structure.
[in]d_xPointer 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]pmeGpuThe PME GPU structure.
[in]testingWhether testing mode is on.
const PmeGpuSettings& pme_gpu_settings ( const PmeGpu pmeGpu)
inline

Returns the PME GPU settings.

Parameters
[in]pmeGpuThe PME GPU structure.
Returns
The settings for PME on GPU
void pme_gpu_solve ( const PmeGpu pmeGpu,
int  gridIndex,
t_complex *  h_grid,
GridOrdering  gridOrdering,
bool  computeEnergyAndVirial 
)

A GPU Fourier space solving function.

Parameters
[in]pmeGpuThe PME GPU structure.
[in]gridIndexThe 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_gridThe host-side input and output Fourier grid buffer (used only with testing or host-side FFT)
[in]gridOrderingSpecifies the dimenion ordering of the complex grid. TODO: store this information?
[in]computeEnergyAndVirialTells if the energy and virial computation should be performed.
void pme_gpu_spread ( const PmeGpu pmeGpu,
GpuEventSynchronizer *  xReadyOnDevice,
float **  h_grids,
gmx_parallel_3dfft_t fftSetup,
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]pmeGpuThe PME GPU structure.
[in]xReadyOnDeviceEvent 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_gridsThe host-side grid buffers (used only if the result of the spread is expected on the host, e.g. testing or host-side FFT)
[in]fftSetupHost-side FFT setup structure used in Mixed mode
[in]computeSplinesShould the computation of spline parameters and gridline indices be performed.
[in]spreadChargesShould the charges/coefficients be spread on the grid.
[in]lambdaThe lambda value of the current system state.
[in]useGpuDirectCommWhether direct GPU PME-PP communication is active
[in]pmeCoordinateReceiverGpuCoordinate receiver object, which must be valid when direct GPU PME-PP communication is active
[in]useMdGpuGraphWhether MD GPU Graph is in use.
[in]wcycleThe wallclock counter.
const PmeGpuStaging& pme_gpu_staging ( const PmeGpu pmeGpu)
inline

Returns the PME GPU staging object.

Parameters
[in]pmeGpuThe 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]pmeGpuThe 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]pmeGpuThe PME GPU structure.
void pme_gpu_synchronize ( const PmeGpu pmeGpu)

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

Parameters
[in]pmeGpuThe 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]pmeGpuThe PME GPU structure.
[in]boxThe 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]pmeThe PME data structure.
[in]computeEnergyAndVirialTells if the energy and virial computation should be performed.
[in]lambdaQThe Coulomb lambda to use when calculating the results.
[out]wcycleThe wallclock counter.
Returns
The output forces, energy and virial