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 #include "pme_gpu_3dfft.h"
  64
  65 #ifndef NUMFEPSTATES
  66 //! Number of FEP states.
  67 #    define NUMFEPSTATES 2
  68 #endif
  69
  70 class GpuParallel3dFft;
  71
  72 /*! \internal \brief
  73  * The main PME CUDA/OpenCL-specific host data structure, included in the PME GPU structure by the archSpecific pointer.
  74  */
  75 struct PmeGpuSpecific
  76 {
  77     /*! \brief Constructor
  78      *
  79      * \param[in] deviceContext  GPU device context
  80      * \param[in] pmeStream      GPU pme stream.
  81      */
  82     PmeGpuSpecific(const DeviceContext& deviceContext, const DeviceStream& pmeStream) :
  83         deviceContext_(deviceContext),
  84         pmeStream_(pmeStream)
  85     {
  86     }
  87
  88     /*! \brief
  89      * A handle to the GPU context.
  90      * TODO: this is currently extracted from the implementation of pmeGpu->programHandle_,
  91      * but should be a constructor parameter to PmeGpu, as well as PmeGpuProgram,
  92      * managed by high-level code.
  93      */
  94     const DeviceContext& deviceContext_;
  95
  96     /*! \brief The GPU stream where everything related to the PME happens. */
  97     const DeviceStream& pmeStream_;
  98
  99     /* Synchronization events */
 100     /*! \brief Triggered after the PME Force Calculations have been completed */
 101     GpuEventSynchronizer pmeForcesReady;
 102     /*! \brief Triggered after the grid has been copied to the host (after the spreading stage). */
 103     GpuEventSynchronizer syncSpreadGridD2H;
 104
 105     /* Settings which are set at the start of the run */
 106     /*! \brief A boolean which tells whether the complex and real grids for cu/clFFT are different or same. Currenty true. */
 107     bool performOutOfPlaceFFT = false;
 108     /*! \brief A boolean which tells if the GPU timing events are enabled.
 109      *  False by default, can be enabled by setting the environment variable GMX_ENABLE_GPU_TIMING.
 110      *  Note: will not be reliable when multiple GPU tasks are running concurrently on the same
 111      * device context, as CUDA events on multiple streams are untrustworthy.
 112      */
 113     bool useTiming = false;
 114
 115     //! Vector of FFT setups
 116     std::vector<std::unique_ptr<GpuParallel3dFft>> fftSetup;
 117
 118     //! All the timers one might use
 119     std::array<GpuRegionTimer, gtPME_EVENT_COUNT> timingEvents;
 120
 121     //! Indices of timingEvents actually used
 122     std::set<size_t> activeTimers;
 123
 124     /* GPU arrays element counts (not the arrays sizes in bytes!).
 125      * They might be larger than the actual meaningful data sizes.
 126      * These are paired: the actual element count + the maximum element count that can fit in the current allocated memory.
 127      * These integer pairs are mostly meaningful for the reallocateDeviceBuffer calls.
 128      * As such, if DeviceBuffer is refactored into a class, they can be freely changed, too.
 129      * The only exceptions are realGridSize and complexGridSize which are also used for grid clearing/copying.
 130      * TODO: these should live in a clean buffered container type, and be refactored in the NB/cudautils as well.
 131      */
 132     /*! \brief The kernelParams.atoms.coordinates float element count (actual)*/
 133     int coordinatesSize = 0;
 134     /*! \brief The kernelParams.atoms.coordinates float element count (reserved) */
 135     int coordinatesSizeAlloc = 0;
 136     /*! \brief The kernelParams.atoms.forces float element count (actual) */
 137     int forcesSize = 0;
 138     /*! \brief The kernelParams.atoms.forces float element count (reserved) */
 139     int forcesSizeAlloc = 0;
 140     /*! \brief The kernelParams.atoms.gridlineIndices int element count (actual) */
 141     int gridlineIndicesSize = 0;
 142     /*! \brief The kernelParams.atoms.gridlineIndices int element count (reserved) */
 143     int gridlineIndicesSizeAlloc = 0;
 144     /*! \brief Both the kernelParams.atoms.theta and kernelParams.atoms.dtheta float element count (actual) */
 145     int splineDataSize = 0;
 146     /*! \brief Both the kernelParams.atoms.theta and kernelParams.atoms.dtheta float element count (reserved) */
 147     int splineDataSizeAlloc = 0;
 148     /*! \brief The kernelParams.atoms.coefficients float element count (actual) */
 149     int coefficientsSize[NUMFEPSTATES] = { 0, 0 };
 150     /*! \brief The kernelParams.atoms.coefficients float element count (reserved) */
 151     int coefficientsCapacity[NUMFEPSTATES] = { 0, 0 };
 152     /*! \brief The kernelParams.grid.splineValuesArray float element count (actual) */
 153     int splineValuesSize[NUMFEPSTATES] = { 0, 0 };
 154     /*! \brief The kernelParams.grid.splineValuesArray float element count (reserved) */
 155     int splineValuesCapacity[NUMFEPSTATES] = { 0, 0 };
 156     /*! \brief The kernelParams.grid.realGrid float element count (actual) */
 157     int realGridSize[NUMFEPSTATES] = { 0, 0 };
 158     /*! \brief The kernelParams.grid.realGrid float element count (reserved) */
 159     int realGridCapacity[NUMFEPSTATES] = { 0, 0 };
 160     /*! \brief The kernelParams.grid.fourierGrid float (not float2!) element count (actual) */
 161     int complexGridSize[NUMFEPSTATES] = { 0, 0 };
 162     /*! \brief The kernelParams.grid.fourierGrid float (not float2!) element count (reserved) */
 163     int complexGridCapacity[NUMFEPSTATES] = { 0, 0 };
 164 };
 165
 166 #endif