Gromacs  2024.4
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Macros Groups Pages
List of all members | Public Attributes
PmeGpu Struct Reference

#include <gromacs/ewald/pme_gpu_types_host.h>

+ Collaboration diagram for PmeGpu:

Description

The main PME GPU host structure, included in the PME CPU structure by pointer.

Public Attributes

std::shared_ptr< PmeSharedcommon
 The information copied once per reinit from the CPU structure.
 
const PmeGpuProgramprogramHandle_
 A handle to the program created by buildPmeGpuProgram()
 
std::unique_ptr
< gmx::ClfftInitializer
initializedClfftLibrary_
 Handle that ensures the clFFT library has been initialized once per process.
 
PmeGpuSettings settings
 The settings.
 
PmeGpuStaging staging
 The host-side buffers. The device-side buffers are buried in kernelParams, but that will have to change.
 
int nAtomsAlloc
 Number of local atoms, padded to be divisible by c_pmeAtomDataAlignment. More...
 
std::intmax_t maxGridWidthX
 Kernel scheduling grid width limit in X - derived from deviceinfo compute capability in CUDA. Declared as very large int to make it useful in computations with type promotion, to avoid overflows. OpenCL seems to not have readily available global work size limit, so we just assign a large arbitrary constant to this instead. TODO: this should be in PmeGpuProgram(Impl)
 
int minParticleCountToRecalculateSplines = 23000
 Minimum particle count to prefer recalculating splines. More...
 
std::shared_ptr
< PmeGpuKernelParams
kernelParams
 A single structure encompassing all the PME data used on GPU. Its value is the only argument to all the PME GPU kernels. More...
 
std::shared_ptr< PmeGpuSpecificarchSpecific
 The pointer to GPU-framework specific host-side data, such as CUDA streams and events.
 
std::unique_ptr
< PmeGpuHaloExchange
haloExchange
 The pointer to PME halo-exchange specific host-side data.
 
bool useNvshmem = false
 
std::unique_ptr< PmeNvshmemHost > nvshmemParams
 

Member Data Documentation

std::shared_ptr<PmeGpuKernelParams> PmeGpu::kernelParams

A single structure encompassing all the PME data used on GPU. Its value is the only argument to all the PME GPU kernels.

Todo:
Test whether this should be copied to the constant GPU memory once for each computation (or even less often with no box updates) instead of being an argument.
int PmeGpu::minParticleCountToRecalculateSplines = 23000

Minimum particle count to prefer recalculating splines.

The gather kernel can either recalculate the splines or load those saved during the spline (and spread) kernel. Recalculating is advantageous when there are enough particles. When so doing, it is best to use fewer threads per atom in the spline and spread.

This feature is supported by CUDA and SYCL. Spread pipelining requires spline recalculation.

int PmeGpu::nAtomsAlloc

Number of local atoms, padded to be divisible by c_pmeAtomDataAlignment.

Used only as a basic size for almost all the atom data allocations (spline parameter data is also aligned by PME_SPREADGATHER_PARTICLES_PER_WARP). kernelParams.atoms.nAtoms is the actual atom count to be used for most data copying.

TODO: memory allocation/padding properties should be handled by something like a container


The documentation for this struct was generated from the following file: