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37 * \brief Declares CUDA implementation class for PME-PP communications
39 * \author Alan Gray <alang@nvidia.com>
41 * \ingroup module_ewald
43 #ifndef GMX_PME_PP_COMM_GPU_IMPL_H
44 #define GMX_PME_PP_COMM_GPU_IMPL_H
46 #include "gromacs/ewald/pme_pp_comm_gpu.h"
47 #include "gromacs/gpu_utils/gpueventsynchronizer.cuh"
48 #include "gromacs/math/vectypes.h"
49 #include "gromacs/utility/gmxmpi.h"
54 /*! \internal \brief Class with interfaces and data for CUDA version of PME-PP Communication */
55 class PmePpCommGpu::Impl
59 /*! \brief Creates PME-PP GPU communication object.
61 * \param[in] comm Communicator used for simulation
62 * \param[in] pmeRank Rank of PME task
63 * \param[in] deviceContext GPU context.
64 * \param[in] deviceStream GPU stream.
66 Impl(MPI_Comm comm, int pmeRank, const DeviceContext& deviceContext, const DeviceStream& deviceStream);
69 /*! \brief Perform steps required when buffer size changes
70 * \param[in] size Number of elements in buffer
72 void reinit(int size);
74 /*! \brief Pull force buffer directly from GPU memory on PME
75 * rank to either GPU or CPU memory on PP task using CUDA
78 * recvPtr should be in GPU or CPU memory if recvPmeForceToGpu
79 * is true or false, respectively. If receiving to GPU, this
80 * method should be called before the local GPU buffer
81 * operations. If receiving to CPU it should be called
82 * before forces are reduced with the other force
83 * contributions on the CPU. It will automatically wait for
84 * remote PME force data to be ready.
86 * \param[out] recvPtr CPU buffer to receive PME force data
87 * \param[in] recvSize Number of elements to receive
88 * \param[in] receivePmeForceToGpu Whether receive is to GPU, otherwise CPU
90 void receiveForceFromPmeCudaDirect(void* recvPtr, int recvSize, bool receivePmeForceToGpu);
93 /*! \brief Push coordinates buffer directly to GPU memory on PME
94 * task, from either GPU or CPU memory on PP task using CUDA
95 * Memory copy. sendPtr should be in GPU or CPU memory if
96 * sendPmeCoordinatesFromGpu is true or false respectively. If
97 * sending from GPU, this method should be called after the
98 * local GPU coordinate buffer operations. The remote PME task will
99 * automatically wait for data to be copied before commencing PME force calculations.
100 * \param[in] sendPtr Buffer with coordinate data
101 * \param[in] sendSize Number of elements to send
102 * \param[in] sendPmeCoordinatesFromGpu Whether send is from GPU, otherwise CPU
103 * \param[in] coordinatesReadyOnDeviceEvent Event recorded when coordinates are available on device
105 void sendCoordinatesToPmeCudaDirect(void* sendPtr,
107 bool sendPmeCoordinatesFromGpu,
108 GpuEventSynchronizer* coordinatesReadyOnDeviceEvent);
111 * Return pointer to buffer used for staging PME force on GPU
113 void* getGpuForceStagingPtr();
116 * Return pointer to event recorded when forces are ready
118 GpuEventSynchronizer* getForcesReadySynchronizer();
121 //! GPU context handle (not used in CUDA)
122 const DeviceContext& deviceContext_;
123 //! Handle for CUDA stream used for the communication operations in this class
124 const DeviceStream& pmePpCommStream_;
125 //! Remote location of PME coordinate data buffer
126 void* remotePmeXBuffer_ = nullptr;
127 //! Remote location of PME force data buffer
128 void* remotePmeFBuffer_ = nullptr;
129 //! communicator for simulation
133 //! Buffer for staging PME force on GPU
134 rvec* d_pmeForces_ = nullptr;
135 //! number of atoms in PME force staging array
136 int d_pmeForcesSize_ = -1;
137 //! number of atoms allocated in recvbuf array
138 int d_pmeForcesSizeAlloc_ = -1;
139 //! Event recorded when PME forces are ready on PME task
140 GpuEventSynchronizer forcesReadySynchronizer_;
141 //! Event recorded when coordinates have been transferred to PME task
142 GpuEventSynchronizer pmeCoordinatesSynchronizer_;