/*
* This file is part of the GROMACS molecular simulation package.
*
- * Copyright (c) 2016,2017, by the GROMACS development team, led by
+ * Copyright (c) 2016,2017,2018,2019,2020,2021, by the GROMACS development team, led by
* Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
* and including many others, as listed in the AUTHORS file in the
* top-level source directory and at http://www.gromacs.org.
*/
/*! \internal \file
- * \brief This file defines the PME CUDA-specific data structure,
- * various compile-time constants shared among the PME CUDA kernels,
- * and also names some PME CUDA memory management routines.
- * TODO: consider changing defines into variables where possible; have inline getters.
+ * \brief This file defines the PME CUDA-specific kernel parameter data structure.
+ * \todo Rename the file (pme-gpu-types.cuh?), reconsider inheritance approach.
*
* \author Aleksei Iupinov <a.yupinov@gmail.com>
*/
#ifndef GMX_EWALD_PME_CUH
#define GMX_EWALD_PME_CUH
-#include "config.h"
+#include "gromacs/math/vectypes.h" // for DIM
-#include <cassert>
-
-#include <array>
-
-#include "gromacs/gpu_utils/cuda_arch_utils.cuh" // for warp_size
-
-#include "pme-gpu-internal.h" // for the general PME GPU behaviour defines
-#include "pme-timings.cuh"
-
-class GpuParallel3dFft;
-
-/* Some defines for PME behaviour follow */
-
-/*
- Here is a current memory layout for the theta/dtheta B-spline float parameter arrays.
- This is the data in global memory used both by spreading and gathering kernels (with same scheduling).
- This example has PME order 4 and 2 particles per warp/data chunk.
- Each particle has 16 threads assigned to it, each thread works on 4 non-sequential global grid contributions.
-
- ----------------------------------------------------------------------------
- particles 0, 1 | particles 2, 3 | ...
- ----------------------------------------------------------------------------
- order index 0 | index 1 | index 2 | index 3 | order index 0 .....
- ----------------------------------------------------------------------------
- tx0 tx1 ty0 ty1 tz0 tz1 | ..........
- ----------------------------------------------------------------------------
-
- Each data chunk for a single warp is 24 floats. This goes both for theta and dtheta.
- 24 = 2 particles per warp * order 4 * 3 dimensions. 48 floats (1.5 warp size) per warp in total.
- I have also tried intertwining theta and theta in a single array (they are used in pairs in gathering stage anyway)
- and it didn't seem to make a performance difference.
-
- The corresponding defines follow.
- */
-
-/* This is the distance between the neighbour theta elements - would be 2 for the intertwining layout */
-#define PME_SPLINE_THETA_STRIDE 1
-
-/*! \brief
- * The number of GPU threads used for computing spread/gather contributions of a single atom as function of the PME order.
- * The assumption is currently that any thread processes only a single atom's contributions.
- */
-#define PME_SPREADGATHER_THREADS_PER_ATOM (order * order)
-
-/*! \brief
- * The number of atoms processed by a single warp in spread/gather.
- * This macro depends on the templated order parameter (2 atoms per warp for order 4).
- * It is mostly used for spline data layout tweaked for coalesced access.
- */
-#define PME_SPREADGATHER_ATOMS_PER_WARP (warp_size / PME_SPREADGATHER_THREADS_PER_ATOM)
-
-/*! \brief
- * Atom data alignment (in terms of number of atoms).
- * If the GPU atom data buffers are padded (c_usePadding == true),
- * Then the numbers of atoms which would fit in the padded GPU buffers has to be divisible by this.
- * The literal number (16) expresses maximum spread/gather block width in warps.
- * Accordingly, spread and gather block widths in warps should be divisors of this
- * (e.g. in the pme-spread.cu: constexpr int c_spreadMaxThreadsPerBlock = 8 * warp_size;).
- * There are debug asserts for this divisibility.
- */
-#define PME_ATOM_DATA_ALIGNMENT (16 * PME_SPREADGATHER_ATOMS_PER_WARP)
+#include "pme_gpu_constants.h"
+#include "pme_gpu_internal.h" // for GridOrdering
+#include "pme_gpu_types.h"
/*! \brief \internal
- * An inline CUDA function for checking the global atom data indices against the atom data array sizes.
- *
- * \param[in] atomDataIndexGlobal The atom data index.
- * \param[in] nAtomData The atom data array element count.
- * \returns Non-0 if index is within bounds (or PME data padding is enabled), 0 otherwise.
- *
- * This is called from the spline_and_spread and gather PME kernels.
- * The goal is to isolate the global range checks, and allow avoiding them with c_usePadding enabled.
+ * An alias for PME parameters in CUDA.
+ * \todo Remove if we decide to unify CUDA and OpenCL
*/
-int __device__ __forceinline__ pme_gpu_check_atom_data_index(const int atomDataIndex, const int nAtomData)
+struct PmeGpuCudaKernelParams : PmeGpuKernelParamsBase
{
- return c_usePadding ? 1 : (atomDataIndex < nAtomData);
-}
-
-/*! \brief \internal
- * An inline CUDA function for skipping the zero-charge atoms.
- *
- * \returns Non-0 if atom should be processed, 0 otherwise.
- * \param[in] coefficient The atom charge.
- *
- * This is called from the spline_and_spread and gather PME kernels.
- */
-int __device__ __forceinline__ pme_gpu_check_atom_charge(const float coefficient)
-{
- assert(isfinite(coefficient));
- return c_skipNeutralAtoms ? (coefficient != 0.0f) : 1;
-}
-
-/*! \brief \internal
- * The main PME CUDA-specific host data structure, included in the PME GPU structure by the archSpecific pointer.
- */
-struct pme_gpu_cuda_t
-{
- /*! \brief The CUDA stream where everything related to the PME happens. */
- cudaStream_t pmeStream;
-
- /* Synchronization events */
- /*! \brief Triggered after the energy/virial have been copied to the host (after the solving stage). */
- cudaEvent_t syncEnerVirD2H;
- /*! \brief Triggered after the output forces have been copied to the host (after the gathering stage). */
- cudaEvent_t syncForcesD2H;
- /*! \brief Triggered after the grid has been copied to the host (after the spreading stage). */
- cudaEvent_t syncSpreadGridD2H;
- /*! \brief Triggered after the atom spline data has been copied to the host (after the spline computation). */
- cudaEvent_t syncSplineAtomDataD2H;
- /*! \brief Triggered after the grid hes been copied to the host (after the solving stage) */
- cudaEvent_t syncSolveGridD2H;
-
- // TODO: consider moving some things below into the non-CUDA struct.
-
- /* Settings which are set at the start of the run */
- /*! \brief A boolean which tells whether the complex and real grids for cuFFT are different or same. Currenty true. */
- bool performOutOfPlaceFFT;
- /*! \brief A boolean which tells if the CUDA timing events are enabled.
- * True by default, disabled by setting the environment variable GMX_DISABLE_CUDA_TIMING.
- * FIXME: this should also be disabled if any other GPU task is running concurrently on the same device,
- * as CUDA events on multiple streams are untrustworthy.
- */
- bool useTiming;
-
- std::vector<std::unique_ptr<GpuParallel3dFft > > fftSetup;
-
- std::array<GpuRegionTimer, gtPME_EVENT_COUNT> timingEvents;
-
- /* GPU arrays element counts (not the arrays sizes in bytes!).
- * They might be larger than the actual meaningful data sizes.
- * These are paired: the actual element count + the maximum element count that can fit in the current allocated memory.
- * These integer pairs are mostly meaningful for the cu_realloc/free_buffered calls.
- * As such, if cu_realloc/free_buffered is refactored, they can be freely changed, too.
- * The only exceptions are realGridSize and complexGridSize which are also used for grid clearing/copying.
- * TODO: these should live in a clean buffered container type, and be refactored in the NB/cudautils as well.
- */
- /*! \brief The kernelParams.atoms.coordinates float element count (actual)*/
- int coordinatesSize;
- /*! \brief The kernelParams.atoms.coordinates float element count (reserved) */
- int coordinatesSizeAlloc;
- /*! \brief The kernelParams.atoms.forces float element count (actual) */
- int forcesSize;
- /*! \brief The kernelParams.atoms.forces float element count (reserved) */
- int forcesSizeAlloc;
- /*! \brief The kernelParams.atoms.gridlineIndices int element count (actual) */
- int gridlineIndicesSize;
- /*! \brief The kernelParams.atoms.gridlineIndices int element count (reserved) */
- int gridlineIndicesSizeAlloc;
- /*! \brief Both the kernelParams.atoms.theta and kernelParams.atoms.dtheta float element count (actual) */
- int splineDataSize;
- /*! \brief Both the kernelParams.atoms.theta and kernelParams.atoms.dtheta float element count (reserved) */
- int splineDataSizeAlloc;
- /*! \brief The kernelParams.atoms.coefficients float element count (actual) */
- int coefficientsSize;
- /*! \brief The kernelParams.atoms.coefficients float element count (reserved) */
- int coefficientsSizeAlloc;
- /*! \brief The kernelParams.grid.splineValuesArray float element count (actual) */
- int splineValuesSize;
- /*! \brief The kernelParams.grid.splineValuesArray float element count (reserved) */
- int splineValuesSizeAlloc;
- /*! \brief The kernelParams.grid.realGrid float element count (actual) */
- int realGridSize;
- /*! \brief The kernelParams.grid.realGrid float element count (reserved) */
- int realGridSizeAlloc;
- /*! \brief The kernelParams.grid.fourierGrid float (not float2!) element count (actual) */
- int complexGridSize;
- /*! \brief The kernelParams.grid.fourierGrid float (not float2!) element count (reserved) */
- int complexGridSizeAlloc;
+ // Place CUDA-specific stuff here
};
-
-/*! \brief \internal
- * A single structure encompassing all the PME data used in CUDA kernels.
- * This inherits from pme_gpu_kernel_params_base_t and adds a couple cudaTextureObject_t handles,
- * which we would like to avoid in plain C++.
- */
-struct pme_gpu_cuda_kernel_params_t : pme_gpu_kernel_params_base_t
-{
- /* These are CUDA texture objects, related to the grid size. */
- /*! \brief CUDA texture object for accessing grid.d_fractShiftsTable */
- cudaTextureObject_t fractShiftsTableTexture;
- /*! \brief CUDA texture object for accessing grid.d_gridlineIndicesTable */
- cudaTextureObject_t gridlineIndicesTableTexture;
-};
-
-/* CUDA texture reference functions which reside in respective kernel files
- * (due to texture references having scope of a translation unit).
- */
-#if !GMX_CUDA_SINGLE_COMPILATION_UNIT
-extern texture<int, 1, cudaReadModeElementType> gridlineIndicesTableTextureRef;
-extern texture<float, 1, cudaReadModeElementType> fractShiftsTableTextureRef;
-#endif
-/*! Returns the reference to the gridlineIndices texture. */
-texture<int, 1, cudaReadModeElementType> &pme_gpu_get_gridline_texref();
-/*! Returns the reference to the fractShifts texture. */
-texture<float, 1, cudaReadModeElementType> &pme_gpu_get_fract_shifts_texref();
-
#endif
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