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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"
57 * \brief Manages GPU Halo Exchange object */
62 /*! \brief Creates GPU Halo Exchange object.
64 * Coordinate Halo exchange will be performed in \c
65 * StreamNonLocal, and the \c communicateHaloCoordinates
66 * method must be called before any subsequent operations that
67 * access non-local parts of the coordinate buffer (such as
68 * the non-local non-bonded kernels). It also must be called
69 * after the local coordinates buffer operations (where the
70 * coordinates are copied to the device and hence the \c
71 * coordinatesOnDeviceEvent is recorded). Force Halo exchange
72 * will be performed in \c streamNonLocal (also potentally
73 * with buffer clearing in \c streamLocal)and the \c
74 * communicateHaloForces method must be called after the
75 * non-local buffer operations, after the local force buffer
76 * has been copied to the GPU (if CPU forces are present), and
77 * before the local buffer operations. The force halo exchange
78 * does not yet support virial steps.
80 * \param [inout] dd domdec structure
81 * \param [in] mpi_comm_mysim communicator used for simulation
82 * \param [in] streamLocal local NB CUDA stream.
83 * \param [in] streamNonLocal non-local NB CUDA stream.
84 * \param [in] coordinatesOnDeviceEvent event recorded when coordinates have been copied to device
86 GpuHaloExchange(gmx_domdec_t *dd,
87 MPI_Comm mpi_comm_mysim,
90 void *coordinatesOnDeviceEvent);
95 * Initialization for GPU halo exchange of coordinates buffer
96 * \param [in] d_coordinateBuffer pointer to coordinates buffer in GPU memory
97 * \param [in] d_forcesBuffer pointer to coordinates buffer in GPU memory
99 void reinitHalo(DeviceBuffer<float> d_coordinateBuffer,
100 DeviceBuffer<float> d_forcesBuffer);
103 /*! \brief GPU halo exchange of coordinates buffer.
105 * Must be called after local setCoordinates (which records an
106 * event when the coordinate data has been copied to the
108 * \param [in] box Coordinate box (from which shifts will be constructed)
110 void communicateHaloCoordinates(const matrix box);
112 /*! \brief GPU halo exchange of force buffer.
113 * \param[in] accumulateForces True if forces should accumulate, otherwise they are set
115 void communicateHaloForces(bool accumulateForces);
120 gmx::PrivateImplPointer<Impl> impl_;