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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
48 #include "gromacs/utility/enumerationhelpers.h"
55 # include "gromacs/gpu_utils/gpueventsynchronizer.cuh"
56 # include "gromacs/gpu_utils/gpuregiontimer.cuh"
58 # include "gromacs/gpu_utils/gpueventsynchronizer_ocl.h"
59 # include "gromacs/gpu_utils/gpuregiontimer_ocl.h"
61 # include "gromacs/gpu_utils/gpueventsynchronizer_sycl.h"
62 # include "gromacs/gpu_utils/gpuregiontimer_sycl.h"
65 #include "gromacs/fft/gpu_3dfft.h"
66 #include "gromacs/timing/gpu_timing.h" // for gtPME_EVENT_COUNT
69 //! Number of FEP states.
70 # define NUMFEPSTATES 2
79 * The main PME CUDA/OpenCL-specific host data structure, included in the PME GPU structure by the archSpecific pointer.
83 /*! \brief Constructor
85 * \param[in] deviceContext GPU device context
86 * \param[in] pmeStream GPU pme stream.
88 PmeGpuSpecific(const DeviceContext& deviceContext, const DeviceStream& pmeStream) :
89 deviceContext_(deviceContext), pmeStream_(pmeStream)
94 * A handle to the GPU context.
95 * TODO: this is currently extracted from the implementation of pmeGpu->programHandle_,
96 * but should be a constructor parameter to PmeGpu, as well as PmeGpuProgram,
97 * managed by high-level code.
99 const DeviceContext& deviceContext_;
101 /*! \brief The GPU stream where everything related to the PME happens. */
102 const DeviceStream& pmeStream_;
104 /* Synchronization events */
105 /*! \brief Triggered after the PME Force Calculations have been completed */
106 GpuEventSynchronizer pmeForcesReady;
107 /*! \brief Triggered after the grid has been copied to the host (after the spreading stage). */
108 GpuEventSynchronizer syncSpreadGridD2H;
110 /* Settings which are set at the start of the run */
111 /*! \brief A boolean which tells whether the complex and real grids for cu/clFFT are different or same. Currenty true. */
112 bool performOutOfPlaceFFT = false;
113 /*! \brief A boolean which tells if the GPU timing events are enabled.
114 * False by default, can be enabled by setting the environment variable GMX_ENABLE_GPU_TIMING.
115 * Note: will not be reliable when multiple GPU tasks are running concurrently on the same
116 * device context, as CUDA events on multiple streams are untrustworthy.
118 bool useTiming = false;
120 //! Vector of FFT setups
121 std::vector<std::unique_ptr<gmx::Gpu3dFft>> fftSetup;
123 //! All the timers one might use
124 gmx::EnumerationArray<PmeStage, GpuRegionTimer> timingEvents;
126 //! Indices of timingEvents actually used
127 std::set<PmeStage> activeTimers;
129 /* GPU arrays element counts (not the arrays sizes in bytes!).
130 * They might be larger than the actual meaningful data sizes.
131 * These are paired: the actual element count + the maximum element count that can fit in the current allocated memory.
132 * These integer pairs are mostly meaningful for the reallocateDeviceBuffer calls.
133 * As such, if DeviceBuffer is refactored into a class, they can be freely changed, too.
134 * The only exceptions are realGridSize and complexGridSize which are also used for grid clearing/copying.
135 * TODO: these should live in a clean buffered container type, and be refactored in the NB/cudautils as well.
137 /*! \brief The kernelParams.atoms.coordinates float element count (actual)*/
138 int coordinatesSize = 0;
139 /*! \brief The kernelParams.atoms.coordinates float element count (reserved) */
140 int coordinatesSizeAlloc = 0;
141 /*! \brief The kernelParams.atoms.forces float element count (actual) */
143 /*! \brief The kernelParams.atoms.forces float element count (reserved) */
144 int forcesSizeAlloc = 0;
145 /*! \brief The kernelParams.atoms.gridlineIndices int element count (actual) */
146 int gridlineIndicesSize = 0;
147 /*! \brief The kernelParams.atoms.gridlineIndices int element count (reserved) */
148 int gridlineIndicesSizeAlloc = 0;
149 /*! \brief Both the kernelParams.atoms.theta and kernelParams.atoms.dtheta float element count (actual) */
150 int splineDataSize = 0;
151 /*! \brief Both the kernelParams.atoms.theta and kernelParams.atoms.dtheta float element count (reserved) */
152 int splineDataSizeAlloc = 0;
153 /*! \brief The kernelParams.atoms.coefficients float element count (actual) */
154 int coefficientsSize[NUMFEPSTATES] = { 0, 0 };
155 /*! \brief The kernelParams.atoms.coefficients float element count (reserved) */
156 int coefficientsCapacity[NUMFEPSTATES] = { 0, 0 };
157 /*! \brief The kernelParams.grid.splineValuesArray float element count (actual) */
158 int splineValuesSize[NUMFEPSTATES] = { 0, 0 };
159 /*! \brief The kernelParams.grid.splineValuesArray float element count (reserved) */
160 int splineValuesCapacity[NUMFEPSTATES] = { 0, 0 };
161 /*! \brief The kernelParams.grid.realGrid float element count (actual) */
162 int realGridSize[NUMFEPSTATES] = { 0, 0 };
163 /*! \brief The kernelParams.grid.realGrid float element count (reserved) */
164 int realGridCapacity[NUMFEPSTATES] = { 0, 0 };
165 /*! \brief The kernelParams.grid.fourierGrid float (not float2!) element count (actual) */
166 int complexGridSize[NUMFEPSTATES] = { 0, 0 };
167 /*! \brief The kernelParams.grid.fourierGrid float (not float2!) element count (reserved) */
168 int complexGridCapacity[NUMFEPSTATES] = { 0, 0 };