/*! \brief switch for whether coordinates or force halo is being applied */
enum class HaloQuantity
{
- HaloCoordinates, HaloForces
+ HaloCoordinates,
+ HaloForces
};
/*! \internal \brief Class with interfaces and data for GPU Halo Exchange */
class GpuHaloExchange::Impl
{
- public:
- /*! \brief Creates GPU Halo Exchange object.
- *
- * \param [inout] dd domdec structure
- * \param [in] mpi_comm_mysim communicator used for simulation
- * \param [in] localStream local NB CUDA stream
- * \param [in] nonLocalStream non-local NB CUDA stream
- */
- Impl(gmx_domdec_t *dd,
- MPI_Comm mpi_comm_mysim,
- void *localStream,
- void *nonLocalStream);
- ~Impl();
-
- /*! \brief
- * (Re-) Initialization for GPU halo exchange
- * \param [in] d_coordinatesBuffer pointer to coordinates buffer in GPU memory
- * \param [in] d_forcesBuffer pointer to forces buffer in GPU memory
- */
- void reinitHalo(float3 *d_coordinatesBuffer,
- float3 *d_forcesBuffer);
-
-
- /*! \brief
- * GPU halo exchange of coordinates buffer
- * \param [in] box Coordinate box (from which shifts will be constructed)
- * \param [in] coordinatesReadyOnDeviceEvent event recorded when coordinates have been copied to device
- */
- void communicateHaloCoordinates(const matrix box,
- GpuEventSynchronizer *coordinatesReadyOnDeviceEvent);
-
- /*! \brief GPU halo exchange of force buffer
- * \param[in] accumulateForces True if forces should accumulate, otherwise they are set
- */
- void communicateHaloForces(bool accumulateForces);
-
- private:
-
- /*! \brief Data transfer wrapper for GPU halo exchange
- * \param [inout] d_ptr pointer to coordinates or force buffer in GPU memory
- * \param [in] haloQuantity switch on whether X or F halo exchange is being performed
- */
- void communicateHaloData(float3 *d_ptr,
- HaloQuantity haloQuantity);
-
- /*! \brief Data transfer for GPU halo exchange using CUDA memcopies
- * \param [inout] sendPtr address to send data from
- * \param [in] sendSize number of atoms to be sent
- * \param [in] sendRank rank to send data to
- * \param [inout] remotePtr remote address to recv data
- * \param [in] recvRank rank to recv data from
- */
- void communicateHaloDataWithCudaDirect(void *sendPtr,
- int sendSize,
- int sendRank,
- void * remotePtr,
- int recvRank);
-
- //! Domain decomposition object
- gmx_domdec_t *dd_ = nullptr;
- //! map of indices to be sent from this rank
- gmx::HostVector<int> h_indexMap_;
- //! device copy of index map
- int *d_indexMap_ = nullptr;
- //! number of elements in index map array
- int indexMapSize_ = -1;
- //! number of elements allocated in index map array
- int indexMapSizeAlloc_ = -1;
- //! device buffer for sending packed data
- float3 *d_sendBuf_ = nullptr;
- //! number of atoms in sendbuf array
- int sendBufSize_ = -1;
- //! number of atoms allocated in sendbuf array
- int sendBufSizeAlloc_ = -1;
- //! device buffer for receiving packed data
- float3 *d_recvBuf_ = nullptr;
- //! maximum size of packed buffer
- int maxPackedBufferSize_ = 0;
- //! number of atoms in recvbuf array
- int recvBufSize_ = -1;
- //! number of atoms allocated in recvbuf array
- int recvBufSizeAlloc_ = -1;
- //! rank to send data to for X
- int sendRankX_ = 0;
- //! rank to recv data from for X
- int recvRankX_ = 0;
- //! rank to send data to for F
- int sendRankF_ = 0;
- //! rank to recv data from for F
- int recvRankF_ = 0;
- //! send copy size from this rank for X
- int xSendSize_ = 0;
- //! recv copy size to this rank for X
- int xRecvSize_ = 0;
- //! send copy size from this rank for F
- int fSendSize_ = 0;
- //! recv copy size to this rank for F
- int fRecvSize_ = 0;
- //! number of home atoms - offset of local halo region
- int numHomeAtoms_ = 0;
- //! remote GPU coordinates buffer pointer for pushing data
- void *remoteXPtr_ = nullptr;
- //! remote GPU force buffer pointer for pushing data
- void *remoteFPtr_ = nullptr;
- //! Periodic Boundary Conditions for this rank
- bool usePBC_ = false;
- //! force shift buffer on device
- float3 * d_fShift_ = nullptr;
- //! Event triggered when halo transfer has been launched with direct CUD memory copy
- GpuEventSynchronizer *haloDataTransferLaunched_ = nullptr;
- //! MPI communicator used for simulation
- MPI_Comm mpi_comm_mysim_;
- //! CUDA stream for local non-bonded calculations
- cudaStream_t localStream_ = nullptr;
- //! CUDA stream for non-local non-bonded calculations
- cudaStream_t nonLocalStream_ = nullptr;
- //! full coordinates buffer in GPU memory
- float3 *d_x_ = nullptr;
- //! full forces buffer in GPU memory
- float3 *d_f_ = nullptr;
-
+public:
+ /*! \brief Creates GPU Halo Exchange object.
+ *
+ * \param [inout] dd domdec structure
+ * \param [in] mpi_comm_mysim communicator used for simulation
+ * \param [in] localStream local NB CUDA stream
+ * \param [in] nonLocalStream non-local NB CUDA stream
+ */
+ Impl(gmx_domdec_t* dd, MPI_Comm mpi_comm_mysim, void* localStream, void* nonLocalStream);
+ ~Impl();
+
+ /*! \brief
+ * (Re-) Initialization for GPU halo exchange
+ * \param [in] d_coordinatesBuffer pointer to coordinates buffer in GPU memory
+ * \param [in] d_forcesBuffer pointer to forces buffer in GPU memory
+ */
+ void reinitHalo(float3* d_coordinatesBuffer, float3* d_forcesBuffer);
+
+
+ /*! \brief
+ * GPU halo exchange of coordinates buffer
+ * \param [in] box Coordinate box (from which shifts will be constructed)
+ * \param [in] coordinatesReadyOnDeviceEvent event recorded when coordinates have been copied to device
+ */
+ void communicateHaloCoordinates(const matrix box, GpuEventSynchronizer* coordinatesReadyOnDeviceEvent);
+
+ /*! \brief GPU halo exchange of force buffer
+ * \param[in] accumulateForces True if forces should accumulate, otherwise they are set
+ */
+ void communicateHaloForces(bool accumulateForces);
+
+private:
+ /*! \brief Data transfer wrapper for GPU halo exchange
+ * \param [inout] d_ptr pointer to coordinates or force buffer in GPU memory
+ * \param [in] haloQuantity switch on whether X or F halo exchange is being performed
+ */
+ void communicateHaloData(float3* d_ptr, HaloQuantity haloQuantity);
+
+ /*! \brief Data transfer for GPU halo exchange using CUDA memcopies
+ * \param [inout] sendPtr address to send data from
+ * \param [in] sendSize number of atoms to be sent
+ * \param [in] sendRank rank to send data to
+ * \param [inout] remotePtr remote address to recv data
+ * \param [in] recvRank rank to recv data from
+ */
+ void communicateHaloDataWithCudaDirect(void* sendPtr, int sendSize, int sendRank, void* remotePtr, int recvRank);
+
+ //! Domain decomposition object
+ gmx_domdec_t* dd_ = nullptr;
+ //! map of indices to be sent from this rank
+ gmx::HostVector<int> h_indexMap_;
+ //! device copy of index map
+ int* d_indexMap_ = nullptr;
+ //! number of elements in index map array
+ int indexMapSize_ = -1;
+ //! number of elements allocated in index map array
+ int indexMapSizeAlloc_ = -1;
+ //! device buffer for sending packed data
+ float3* d_sendBuf_ = nullptr;
+ //! number of atoms in sendbuf array
+ int sendBufSize_ = -1;
+ //! number of atoms allocated in sendbuf array
+ int sendBufSizeAlloc_ = -1;
+ //! device buffer for receiving packed data
+ float3* d_recvBuf_ = nullptr;
+ //! maximum size of packed buffer
+ int maxPackedBufferSize_ = 0;
+ //! number of atoms in recvbuf array
+ int recvBufSize_ = -1;
+ //! number of atoms allocated in recvbuf array
+ int recvBufSizeAlloc_ = -1;
+ //! rank to send data to for X
+ int sendRankX_ = 0;
+ //! rank to recv data from for X
+ int recvRankX_ = 0;
+ //! rank to send data to for F
+ int sendRankF_ = 0;
+ //! rank to recv data from for F
+ int recvRankF_ = 0;
+ //! send copy size from this rank for X
+ int xSendSize_ = 0;
+ //! recv copy size to this rank for X
+ int xRecvSize_ = 0;
+ //! send copy size from this rank for F
+ int fSendSize_ = 0;
+ //! recv copy size to this rank for F
+ int fRecvSize_ = 0;
+ //! number of home atoms - offset of local halo region
+ int numHomeAtoms_ = 0;
+ //! remote GPU coordinates buffer pointer for pushing data
+ void* remoteXPtr_ = nullptr;
+ //! remote GPU force buffer pointer for pushing data
+ void* remoteFPtr_ = nullptr;
+ //! Periodic Boundary Conditions for this rank
+ bool usePBC_ = false;
+ //! force shift buffer on device
+ float3* d_fShift_ = nullptr;
+ //! Event triggered when halo transfer has been launched with direct CUD memory copy
+ GpuEventSynchronizer* haloDataTransferLaunched_ = nullptr;
+ //! MPI communicator used for simulation
+ MPI_Comm mpi_comm_mysim_;
+ //! CUDA stream for local non-bonded calculations
+ cudaStream_t localStream_ = nullptr;
+ //! CUDA stream for non-local non-bonded calculations
+ cudaStream_t nonLocalStream_ = nullptr;
+ //! full coordinates buffer in GPU memory
+ float3* d_x_ = nullptr;
+ //! full forces buffer in GPU memory
+ float3* d_f_ = nullptr;
};
} // namespace gmx
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff