/*
* This file is part of the GROMACS molecular simulation package.
*
- * Copyright (c) 2016,2017,2018, 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 <cassert>
+#include "gromacs/math/vectypes.h" // for DIM
-#include "pme-gpu-constants.h"
-#include "pme-gpu-internal.h"
-#include "pme-gpu-types.h"
-#include "pme-gpu-types-host.h"
-#include "pme-gpu-types-host-impl.h"
-
-/*! \internal \brief
- * Gets a base of the unique index to an element in a spline parameter buffer (theta/dtheta),
- * which is laid out for GPU spread/gather kernels. The base only corresponds to the atom index within the execution block.
- * Feed the result into getSplineParamIndex() to get a full index.
- * TODO: it's likely that both parameters can be just replaced with a single atom index, as they are derived from it.
- * Do that, verifying that the generated code is not bloated, and/or revise the spline indexing scheme.
- * Removing warp dependency would also be nice (and would probably coincide with removing PME_SPREADGATHER_ATOMS_PER_WARP).
- *
- * \tparam order PME order
- * \param[in] warpIndex Warp index wrt the block.
- * \param[in] atomWarpIndex Atom index wrt the warp (from 0 to PME_SPREADGATHER_ATOMS_PER_WARP - 1).
- *
- * \returns Index into theta or dtheta array using GPU layout.
- */
-template <int order>
-int __host__ __device__ __forceinline__ getSplineParamIndexBase(int warpIndex, int atomWarpIndex)
-{
- assert((atomWarpIndex >= 0) && (atomWarpIndex < PME_SPREADGATHER_ATOMS_PER_WARP));
- const int dimIndex = 0;
- const int splineIndex = 0;
- // The zeroes are here to preserve the full index formula for reference
- return (((splineIndex + order * warpIndex) * DIM + dimIndex) * PME_SPREADGATHER_ATOMS_PER_WARP + atomWarpIndex);
-}
-
-/*! \internal \brief
- * Gets a unique index to an element in a spline parameter buffer (theta/dtheta),
- * which is laid out for GPU spread/gather kernels. The index is wrt to the execution block,
- * in range(0, atomsPerBlock * order * DIM).
- * This function consumes result of getSplineParamIndexBase() and adjusts it for \p dimIndex and \p splineIndex.
- *
- * \tparam order PME order
- * \param[in] paramIndexBase Must be result of getSplineParamIndexBase().
- * \param[in] dimIndex Dimension index (from 0 to 2)
- * \param[in] splineIndex Spline contribution index (from 0 to \p order - 1)
- *
- * \returns Index into theta or dtheta array using GPU layout.
- */
-template <int order>
-int __host__ __device__ __forceinline__ getSplineParamIndex(int paramIndexBase, int dimIndex, int splineIndex)
-{
- assert((dimIndex >= XX) && (dimIndex < DIM));
- assert((splineIndex >= 0) && (splineIndex < order));
- return (paramIndexBase + (splineIndex * DIM + dimIndex) * PME_SPREADGATHER_ATOMS_PER_WARP);
-}
-
-/*! \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.
- */
-int __device__ __forceinline__ pme_gpu_check_atom_data_index(const int atomDataIndex, const int nAtomData)
-{
- 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
- * Given possibly large \p blockCount, returns a compact 1D or 2D grid for kernel scheduling,
- * to minimize number of unused blocks.
- */
-template <typename PmeGpu>
-dim3 __host__ inline pmeGpuCreateGrid(const PmeGpu *pmeGpu, int blockCount)
-{
- // How many maximum widths in X do we need (hopefully just one)
- const int minRowCount = (blockCount + pmeGpu->maxGridWidthX - 1) / pmeGpu->maxGridWidthX;
- // Trying to make things even
- const int colCount = (blockCount + minRowCount - 1) / minRowCount;
- GMX_ASSERT((colCount * minRowCount - blockCount) >= 0, "pmeGpuCreateGrid: totally wrong");
- GMX_ASSERT((colCount * minRowCount - blockCount) < minRowCount, "pmeGpuCreateGrid: excessive blocks");
- return dim3(colCount, minRowCount);
-}
+#include "pme_gpu_constants.h"
+#include "pme_gpu_internal.h" // for GridOrdering
+#include "pme_gpu_types.h"
/*! \brief \internal
- * A single structure encompassing all the PME data used in CUDA kernels.
- * This inherits from PmeGpuKernelParamsBase and adds a couple cudaTextureObject_t handles,
- * which we would like to avoid in plain C++.
+ * An alias for PME parameters in CUDA.
+ * \todo Remove if we decide to unify CUDA and OpenCL
*/
struct PmeGpuCudaKernelParams : PmeGpuKernelParamsBase
{
- /* 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;
+ // Place CUDA-specific stuff here
};
#endif
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