src/gromacs/ewald/pme-gpu-types-host-impl.h

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  35
  36 /*! \internal \file
  37  * \brief Defines the host-side PME GPU data structure, which is dependent on the GPU types.
  38  * It's included by pointer in the general PmeGpu host structure in pme-gpu-types-host.h.
  39  *
  40  * \author Aleksei Iupinov <a.yupinov@gmail.com>
  41  * \ingroup module_ewald
  42  */
  43
  44 #ifndef PMEGPUTYPESHOSTIMPL_H
  45 #define PMEGPUTYPESHOSTIMPL_H
  46
  47 #include "config.h"
  48
  49 #include <array>
  50 #include <set>
  51 #include <vector>
  52
  53 #if GMX_GPU == GMX_GPU_CUDA
  54 #include "gromacs/gpu_utils/gpueventsynchronizer.cuh"
  55 #include "gromacs/gpu_utils/gpuregiontimer.cuh"
  56 #elif GMX_GPU == GMX_GPU_OPENCL
  57 #include "gromacs/gpu_utils/gpueventsynchronizer_ocl.h"
  58 #include "gromacs/gpu_utils/gpuregiontimer_ocl.h"
  59 #endif
  60
  61 #include "gromacs/timing/gpu_timing.h" // for gtPME_EVENT_COUNT
  62
  63 class GpuParallel3dFft;
  64
  65 /*! \internal \brief
  66  * The main PME CUDA/OpenCL-specific host data structure, included in the PME GPU structure by the archSpecific pointer.
  67  */
  68 struct PmeGpuSpecific
  69 {
  70     /*! \brief The GPU stream where everything related to the PME happens. */
  71     CommandStream pmeStream;
  72
  73     /*! \brief
  74      * A handle to the GPU context.
  75      * TODO: this is currently extracted from the implementation of pmeGpu->programHandle_,
  76      * but should be a constructor parameter to PmeGpu, as well as PmeGpuProgram,
  77      * managed by high-level code.
  78      */
  79     Context context;
  80
  81     /* Synchronization events */
  82     /*! \brief Triggered after the grid has been copied to the host (after the spreading stage). */
  83     GpuEventSynchronizer syncSpreadGridD2H;
  84
  85     /* Settings which are set at the start of the run */
  86     /*! \brief A boolean which tells whether the complex and real grids for cu/clFFT are different or same. Currenty true. */
  87     bool performOutOfPlaceFFT;
  88     /*! \brief A boolean which tells if the GPU timing events are enabled.
  89      *  False by default, can be enabled by setting the environment variable GMX_ENABLE_GPU_TIMING.
  90      *  Note: will not be reliable when multiple GPU tasks are running concurrently on the same device context,
  91      * as CUDA events on multiple streams are untrustworthy.
  92      */
  93     bool                                             useTiming;
  94
  95     //! Vector of FFT setups
  96     std::vector<std::unique_ptr<GpuParallel3dFft > > fftSetup;
  97
  98     //! All the timers one might use
  99     std::array<GpuRegionTimer, gtPME_EVENT_COUNT>    timingEvents;
 100
 101     //! Indices of timingEvents actually used
 102     std::set<size_t>                                 activeTimers;
 103
 104     /* GPU arrays element counts (not the arrays sizes in bytes!).
 105      * They might be larger than the actual meaningful data sizes.
 106      * These are paired: the actual element count + the maximum element count that can fit in the current allocated memory.
 107      * These integer pairs are mostly meaningful for the reallocateDeviceBuffer calls.
 108      * As such, if DeviceBuffer is refactored into a class, they can be freely changed, too.
 109      * The only exceptions are realGridSize and complexGridSize which are also used for grid clearing/copying.
 110      * TODO: these should live in a clean buffered container type, and be refactored in the NB/cudautils as well.
 111      */
 112     /*! \brief The kernelParams.atoms.coordinates float element count (actual)*/
 113     int coordinatesSize;
 114     /*! \brief The kernelParams.atoms.coordinates float element count (reserved) */
 115     int coordinatesSizeAlloc;
 116     /*! \brief The kernelParams.atoms.forces float element count (actual) */
 117     int forcesSize;
 118     /*! \brief The kernelParams.atoms.forces float element count (reserved) */
 119     int forcesSizeAlloc;
 120     /*! \brief The kernelParams.atoms.gridlineIndices int element count (actual) */
 121     int gridlineIndicesSize;
 122     /*! \brief The kernelParams.atoms.gridlineIndices int element count (reserved) */
 123     int gridlineIndicesSizeAlloc;
 124     /*! \brief Both the kernelParams.atoms.theta and kernelParams.atoms.dtheta float element count (actual) */
 125     int splineDataSize;
 126     /*! \brief Both the kernelParams.atoms.theta and kernelParams.atoms.dtheta float element count (reserved) */
 127     int splineDataSizeAlloc;
 128     /*! \brief The kernelParams.atoms.coefficients float element count (actual) */
 129     int coefficientsSize;
 130     /*! \brief The kernelParams.atoms.coefficients float element count (reserved) */
 131     int coefficientsSizeAlloc;
 132     /*! \brief The kernelParams.grid.splineValuesArray float element count (actual) */
 133     int splineValuesSize;
 134     /*! \brief The kernelParams.grid.splineValuesArray float element count (reserved) */
 135     int splineValuesSizeAlloc;
 136     /*! \brief The kernelParams.grid.realGrid float element count (actual) */
 137     int realGridSize;
 138     /*! \brief The kernelParams.grid.realGrid float element count (reserved) */
 139     int realGridSizeAlloc;
 140     /*! \brief The kernelParams.grid.fourierGrid float (not float2!) element count (actual) */
 141     int complexGridSize;
 142     /*! \brief The kernelParams.grid.fourierGrid float (not float2!) element count (reserved) */
 143     int complexGridSizeAlloc;
 144 };
 145
 146 #endif