*
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2012, The GROMACS development team.
- * Copyright (c) 2013-2019, by the GROMACS development team, led by
+ * Copyright (c) 2013-2019,2020, by the GROMACS development team, led by
* Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
* and including many others, as listed in the AUTHORS file in the
* top-level source directory and at http://www.gromacs.org.
class GpuEventSynchronizer;
-/** \internal
+/*! \internal
* \brief Main data structure for CUDA nonbonded force calculations.
*/
-struct gmx_nbnxn_cuda_t
+struct gmx_nbnxm_gpu_t
{
- //! CUDA device information
+ /*! \brief CUDA device information */
const gmx_device_info_t* dev_info;
- //! true if doing both local/non-local NB work on GPU
+ /*! \brief true if doing both local/non-local NB work on GPU */
bool bUseTwoStreams;
- //! atom data
+ /*! \brief atom data */
cu_atomdata_t* atdat;
- //! f buf ops cell index mapping
+ /*! \brief f buf ops cell index mapping */
int* cell;
- //! number of indices in cell buffer
+ /*! \brief number of indices in cell buffer */
int ncell;
- //! number of indices allocated in cell buffer
+ /*! \brief number of indices allocated in cell buffer */
int ncell_alloc;
- //! array of atom indices
+ /*! \brief array of atom indices */
int* atomIndices;
- //! size of atom indices
+ /*! \brief size of atom indices */
int atomIndicesSize;
- //! size of atom indices allocated in device buffer
+ /*! \brief size of atom indices allocated in device buffer */
int atomIndicesSize_alloc;
- //! x buf ops num of atoms
+ /*! \brief x buf ops num of atoms */
int* cxy_na;
- //! number of elements in cxy_na
+ /*! \brief number of elements in cxy_na */
int ncxy_na;
- //! number of elements allocated allocated in device buffer
+ /*! \brief number of elements allocated allocated in device buffer */
int ncxy_na_alloc;
- //! x buf ops cell index mapping
+ /*! \brief x buf ops cell index mapping */
int* cxy_ind;
- //! number of elements in cxy_ind
+ /*! \brief number of elements in cxy_ind */
int ncxy_ind;
- //! number of elements allocated allocated in device buffer
+ /*! \brief number of elements allocated allocated in device buffer */
int ncxy_ind_alloc;
- //! parameters required for the non-bonded calc.
+ /*! \brief parameters required for the non-bonded calc. */
cu_nbparam_t* nbparam;
- //! pair-list data structures (local and non-local)
+ /*! \brief pair-list data structures (local and non-local) */
gmx::EnumerationArray<Nbnxm::InteractionLocality, cu_plist_t*> plist;
- //! staging area where fshift/energies get downloaded
+ /*! \brief staging area where fshift/energies get downloaded */
nb_staging_t nbst;
- //! local and non-local GPU streams
+ /*! \brief local and non-local GPU streams */
gmx::EnumerationArray<Nbnxm::InteractionLocality, cudaStream_t> stream;
- /** events used for synchronization */
- cudaEvent_t nonlocal_done; /**< event triggered when the non-local non-bonded kernel
- is done (and the local transfer can proceed) */
- cudaEvent_t misc_ops_and_local_H2D_done; /**< event triggered when the tasks issued in
- the local stream that need to precede the
- non-local force or buffer operation calculations are
- done (e.g. f buffer 0-ing, local x/q H2D, buffer op
- initialization in local stream that is required also
- by nonlocal stream ) */
-
- //! True if there has been local/nonlocal GPU work, either bonded or nonbonded, scheduled
- // to be executed in the current domain. As long as bonded work is not split up into
- // local/nonlocal, if there is bonded GPU work, both flags will be true.
+ /*! \brief Events used for synchronization */
+ /*! \{ */
+ /*! \brief Event triggered when the non-local non-bonded
+ * kernel is done (and the local transfer can proceed) */
+ cudaEvent_t nonlocal_done;
+ /*! \brief Event triggered when the tasks issued in the local
+ * stream that need to precede the non-local force or buffer
+ * operation calculations are done (e.g. f buffer 0-ing, local
+ * x/q H2D, buffer op initialization in local stream that is
+ * required also by nonlocal stream ) */
+ cudaEvent_t misc_ops_and_local_H2D_done;
+ /*! \} */
+
+ /*! \brief True if there is work for the current domain in the
+ * respective locality.
+ *
+ * This includes local/nonlocal GPU work, either bonded or
+ * nonbonded, scheduled to be executed in the current
+ * domain. As long as bonded work is not split up into
+ * local/nonlocal, if there is bonded GPU work, both flags
+ * will be true. */
gmx::EnumerationArray<Nbnxm::InteractionLocality, bool> haveWork;
- /*! \brief Pointer to event synchronizer triggered when the local GPU buffer ops / reduction is complete
+ /*! \brief Pointer to event synchronizer triggered when the local
+ * GPU buffer ops / reduction is complete
*
- * \note That the synchronizer is managed outside of this module in StatePropagatorDataGpu.
+ * \note That the synchronizer is managed outside of this module
+ * in StatePropagatorDataGpu.
*/
GpuEventSynchronizer* localFReductionDone;
- GpuEventSynchronizer* xNonLocalCopyD2HDone; /**< event triggered when
- non-local coordinate buffer has been
- copied from device to host*/
+ /*! \brief Event triggered when non-local coordinate buffer
+ * has been copied from device to host. */
+ GpuEventSynchronizer* xNonLocalCopyD2HDone;
/* NOTE: With current CUDA versions (<=5.0) timing doesn't work with multiple
* concurrent streams, so we won't time if both l/nl work is done on GPUs.
* Timer init/uninit is still done even with timing off so only the condition
* setting bDoTime needs to be change if this CUDA "feature" gets fixed. */
- //! True if event-based timing is enabled.
+ /*! \brief True if event-based timing is enabled. */
bool bDoTime;
- //! CUDA event-based timers.
+ /*! \brief CUDA event-based timers. */
cu_timers_t* timers;
- //! Timing data. TODO: deprecate this and query timers for accumulated data instead
+ /*! \brief Timing data. TODO: deprecate this and query timers for accumulated data instead */
gmx_wallclock_gpu_nbnxn_t* timings;
};
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