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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
45 #include "gromacs/gpu_utils/devicebuffer_datatype.h"
46 #include "gromacs/math/vectypes.h"
47 #include "gromacs/utility/basedefinitions.h"
48 #include "gromacs/utility/classhelpers.h"
49 #include "gromacs/utility/gmxmpi.h"
55 class GpuEventSynchronizer;
61 * \brief Manages GPU Halo Exchange object */
66 /*! \brief Creates GPU Halo Exchange object.
68 * Coordinate Halo exchange will be performed in \c
69 * StreamNonLocal, and the \c communicateHaloCoordinates
70 * method must be called before any subsequent operations that
71 * access non-local parts of the coordinate buffer (such as
72 * the non-local non-bonded kernels). It also must be called
73 * after the local coordinates buffer operations (where the
74 * coordinates are copied to the device and hence the \c
75 * coordinatesReadyOnDeviceEvent is recorded). Force Halo exchange
76 * will be performed in \c streamNonLocal (also potentally
77 * with buffer clearing in \c streamLocal)and the \c
78 * communicateHaloForces method must be called after the
79 * non-local buffer operations, after the local force buffer
80 * has been copied to the GPU (if CPU forces are present), and
81 * before the local buffer operations. The force halo exchange
82 * does not yet support virial steps.
84 * \param [inout] dd domdec structure
85 * \param [in] dimIndex the dimension index for this instance
86 * \param [in] mpi_comm_mysim communicator used for simulation
87 * \param [in] deviceContext GPU device context
88 * \param [in] streamLocal local NB CUDA stream.
89 * \param [in] streamNonLocal non-local NB CUDA stream.
90 * \param [in] pulse the communication pulse for this instance
91 * \param [in] wcycle The wallclock counter
93 GpuHaloExchange(gmx_domdec_t* dd,
95 MPI_Comm mpi_comm_mysim,
96 const DeviceContext& deviceContext,
97 const DeviceStream& streamLocal,
98 const DeviceStream& streamNonLocal,
100 gmx_wallcycle* wcycle);
102 GpuHaloExchange(GpuHaloExchange&& source) noexcept;
103 GpuHaloExchange& operator=(GpuHaloExchange&& source) noexcept;
107 * Initialization for GPU halo exchange of coordinates buffer
108 * \param [in] d_coordinateBuffer pointer to coordinates buffer in GPU memory
109 * \param [in] d_forcesBuffer pointer to coordinates buffer in GPU memory
111 void reinitHalo(DeviceBuffer<RVec> d_coordinateBuffer, DeviceBuffer<RVec> d_forcesBuffer);
114 /*! \brief GPU halo exchange of coordinates buffer.
116 * Must be called after local setCoordinates (which records an
117 * event when the coordinate data has been copied to the
119 * \param [in] box Coordinate box (from which shifts will be constructed)
120 * \param [in] coordinatesReadyOnDeviceEvent event recorded when coordinates have been copied to device
122 void communicateHaloCoordinates(const matrix box, GpuEventSynchronizer* coordinatesReadyOnDeviceEvent);
124 /*! \brief GPU halo exchange of force buffer.
125 * \param[in] accumulateForces True if forces should accumulate, otherwise they are set
127 void communicateHaloForces(bool accumulateForces);
129 /*! \brief Get the event synchronizer for the forces ready on device.
130 * \returns The event to synchronize the stream that consumes forces on device.
132 GpuEventSynchronizer* getForcesReadyOnDeviceEvent();
136 gmx::PrivateImplPointer<Impl> impl_;