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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
76 * Memory copy or CUDA-aware MPI.
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 receiveForceFromPme(float3* 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 or CUDA-aware MPI. If sending from GPU, this method should
96 * be called after the local GPU coordinate buffer operations.
97 * The remote PME task will automatically wait for data to be copied
98 * before commencing PME force calculations.
99 * \param[in] sendPtr Buffer with coordinate data
100 * \param[in] sendSize Number of elements to send
101 * \param[in] coordinatesReadyOnDeviceEvent Event recorded when coordinates are available on device
103 void sendCoordinatesToPme(float3* sendPtr, int sendSize, GpuEventSynchronizer* coordinatesReadyOnDeviceEvent);
106 * Return pointer to buffer used for staging PME force on GPU
108 DeviceBuffer<Float3> getGpuForceStagingPtr();
111 * Return pointer to event recorded when forces are ready
113 GpuEventSynchronizer* getForcesReadySynchronizer();
116 /*! \brief Pull force buffer directly from GPU memory on PME
117 * rank to either GPU or CPU memory on PP task using CUDA
118 * Memory copy. This method is used with Thread-MPI.
119 * \param[out] recvPtr CPU buffer to receive PME force data
120 * \param[in] recvSize Number of elements to receive
121 * \param[in] receivePmeForceToGpu Whether receive is to GPU, otherwise CPU
123 void receiveForceFromPmeCudaDirect(float3* recvPtr, int recvSize, bool receivePmeForceToGpu);
125 /*! \brief Pull force buffer directly from GPU memory on PME
126 * rank to either GPU or CPU memory on PP task using CUDA-aware
127 * MPI. This method is used with process-MPI.
128 * \param[out] recvPtr CPU buffer to receive PME force data
129 * \param[in] recvSize Number of elements to receive
131 void receiveForceFromPmeCudaMpi(float3* recvPtr, int recvSize);
133 /*! \brief Push coordinates buffer directly to GPU memory on PME
134 * task, from either GPU or CPU memory on PP task using CUDA Memory copy.
135 * This method is used with Thread-MPI.
136 * \param[in] sendPtr Buffer with coordinate data
137 * \param[in] sendSize Number of elements to send
138 * \param[in] coordinatesReadyOnDeviceEvent Event recorded when coordinates are available on device
140 void sendCoordinatesToPmeCudaDirect(float3* sendPtr,
142 GpuEventSynchronizer* coordinatesReadyOnDeviceEvent);
144 /*! \brief Push coordinates buffer directly to GPU memory on PME
145 * task, from either GPU or CPU memory on PP task using CUDA-aware MPI.
146 * This method is used with process-MPI.
147 * \param[in] sendPtr Buffer with coordinate data
148 * \param[in] sendSize Number of elements to send
149 * \param[in] coordinatesReadyOnDeviceEvent Event recorded when coordinates are available on device
151 void sendCoordinatesToPmeCudaMpi(float3* sendPtr,
153 GpuEventSynchronizer* coordinatesReadyOnDeviceEvent);
156 //! GPU context handle (not used in CUDA)
157 const DeviceContext& deviceContext_;
158 //! Handle for CUDA stream used for the communication operations in this class
159 const DeviceStream& pmePpCommStream_;
160 //! Remote location of PME coordinate data buffer
161 float3* remotePmeXBuffer_ = nullptr;
162 //! Remote location of PME force data buffer
163 float3* remotePmeFBuffer_ = nullptr;
164 //! communicator for simulation
168 //! Buffer for staging PME force on GPU
169 DeviceBuffer<gmx::RVec> d_pmeForces_;
170 //! number of atoms in PME force staging array
171 int d_pmeForcesSize_ = -1;
172 //! number of atoms allocated in recvbuf array
173 int d_pmeForcesSizeAlloc_ = -1;
174 //! Event recorded when PME forces are ready on PME task
175 GpuEventSynchronizer forcesReadySynchronizer_;
176 //! Event recorded when coordinates have been transferred to PME task
177 GpuEventSynchronizer pmeCoordinatesSynchronizer_;