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