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35 /*! \libinternal \file
36 * \brief Declaration of GPU halo exchange.
38 * \author Alan Gray <alang@nvidia.com>
40 * \ingroup module_domdec
42 #ifndef GMX_DOMDEC_GPUHALOEXCHANGE_H
43 #define GMX_DOMDEC_GPUHALOEXCHANGE_H
47 #include "gromacs/gpu_utils/devicebuffer_datatype.h"
48 #include "gromacs/math/vectypes.h"
49 #include "gromacs/utility/basedefinitions.h"
50 #include "gromacs/utility/gmxmpi.h"
56 class GpuEventSynchronizer;
62 * \brief Manages GPU Halo Exchange object */
67 /*! \brief Creates GPU Halo Exchange object.
69 * Coordinate Halo exchange will be performed in \c
70 * StreamNonLocal, and the \c communicateHaloCoordinates
71 * method must be called before any subsequent operations that
72 * access non-local parts of the coordinate buffer (such as
73 * the non-local non-bonded kernels). It also must be called
74 * after the local coordinates buffer operations (where the
75 * coordinates are copied to the device and hence the \c
76 * coordinatesReadyOnDeviceEvent is recorded). Force Halo exchange
77 * will be performed in \c streamNonLocal (also potentally
78 * with buffer clearing in \c streamLocal)and the \c
79 * communicateHaloForces method must be called after the
80 * non-local buffer operations, after the local force buffer
81 * has been copied to the GPU (if CPU forces are present), and
82 * before the local buffer operations. The force halo exchange
83 * does not yet support virial steps.
85 * \param [inout] dd domdec structure
86 * \param [in] dimIndex the dimension index for this instance
87 * \param [in] mpi_comm_mysim communicator used for simulation
88 * \param [in] deviceContext GPU device context
89 * \param [in] streamLocal local NB CUDA stream.
90 * \param [in] streamNonLocal non-local NB CUDA stream.
91 * \param [in] pulse the communication pulse for this instance
92 * \param [in] wcycle The wallclock counter
94 GpuHaloExchange(gmx_domdec_t* dd,
96 MPI_Comm mpi_comm_mysim,
97 const DeviceContext& deviceContext,
98 const DeviceStream& streamLocal,
99 const DeviceStream& streamNonLocal,
101 gmx_wallcycle* wcycle);
103 GpuHaloExchange(GpuHaloExchange&& source) noexcept;
104 GpuHaloExchange& operator=(GpuHaloExchange&& source) noexcept;
108 * Initialization for GPU halo exchange of coordinates buffer
109 * \param [in] d_coordinateBuffer pointer to coordinates buffer in GPU memory
110 * \param [in] d_forcesBuffer pointer to coordinates buffer in GPU memory
112 void reinitHalo(DeviceBuffer<RVec> d_coordinateBuffer, DeviceBuffer<RVec> d_forcesBuffer);
115 /*! \brief GPU halo exchange of coordinates buffer.
117 * Must be called after local setCoordinates (which records an
118 * event when the coordinate data has been copied to the
120 * \param [in] box Coordinate box (from which shifts will be constructed)
121 * \param [in] coordinatesReadyOnDeviceEvent event recorded when coordinates have been copied to device
123 void communicateHaloCoordinates(const matrix box, GpuEventSynchronizer* coordinatesReadyOnDeviceEvent);
125 /*! \brief GPU halo exchange of force buffer.
126 * \param[in] accumulateForces True if forces should accumulate, otherwise they are set
128 void communicateHaloForces(bool accumulateForces);
130 /*! \brief Get the event synchronizer for the forces ready on device.
131 * \returns The event to synchronize the stream that consumes forces on device.
133 GpuEventSynchronizer* getForcesReadyOnDeviceEvent();
137 std::unique_ptr<Impl> impl_;