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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/math/vectypes.h"
46 #include "gromacs/utility/basedefinitions.h"
47 #include "gromacs/utility/classhelpers.h"
48 #include "gromacs/utility/gmxmpi.h"
56 * \brief Manages GPU Halo Exchange object */
61 /*! \brief Creates GPU Halo Exchange object.
63 * Halo exchange will be performed in \c streamNonLocal, and
64 * the main communicateHaloCoordinates method must be called
65 * before any subsequent operations that access non-local
66 * parts of the coordinate buffer (such as the non-local
67 * non-bonded kernels). It also must be called after the local
68 * coordinates buffer operations (where the coordinates are
69 * copied to the device and hence the \c
70 * coordinatesOnDeviceEvent is recorded).
72 * \param [inout] dd domdec structure
73 * \param [in] mpi_comm_mysim communicator used for simulation
74 * \param [in] streamNonLocal non-local NB CUDA stream.
75 * \param [in] coordinatesOnDeviceEvent event recorded when coordinates have been copied to device
77 GpuHaloExchange(gmx_domdec_t *dd,
78 MPI_Comm mpi_comm_mysim,
80 void *coordinatesOnDeviceEvent);
85 * Initialization for GPU halo exchange of coordinates buffer
86 * \param [in] d_coordinateBuffer pointer to coordinates buffer in GPU memory
88 void reinitHalo(rvec *d_coordinateBuffer);
91 /*! \brief GPU halo exchange of coordinates buffer.
93 * Must be called after local setCoordinates (which records an
94 * event when the coordinate data has been copied to the
96 * \param [in] box Coordinate box (from which shifts will be constructed)
98 void communicateHaloCoordinates(const matrix box);
102 gmx::PrivateImplPointer<Impl> impl_;