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36 * \brief Implements common internal types for different NBNXN GPU implementations
38 * \author Szilárd Páll <pall.szilard@gmail.com>
39 * \ingroup module_nbnxm
42 #ifndef GMX_MDLIB_NBNXN_GPU_COMMON_TYPES_H
43 #define GMX_MDLIB_NBNXN_GPU_COMMON_TYPES_H
47 #include "gromacs/mdtypes/locality.h"
48 #include "gromacs/utility/enumerationhelpers.h"
52 #if GMX_GPU == GMX_GPU_OPENCL
53 #include "gromacs/gpu_utils/gpuregiontimer_ocl.h"
56 #if GMX_GPU == GMX_GPU_CUDA
57 #include "gromacs/gpu_utils/gpuregiontimer.cuh"
63 using gmx::AtomLocality;
64 using gmx::InteractionLocality;
67 * \brief GPU region timers used for timing GPU kernels and H2D/D2H transfers.
69 * The two-sized arrays hold the local and non-local values and should always
70 * be indexed with eintLocal/eintNonlocal.
75 * \brief Timers for local or non-local coordinate/force transfers
79 GpuRegionTimer nb_h2d; /**< timer for x/q H2D transfers (l/nl, every step) */
80 GpuRegionTimer nb_d2h; /**< timer for f D2H transfer (l/nl, every step) */
84 * \brief Timers for local or non-local interaction related operations
88 GpuRegionTimer pl_h2d; /**< timer for pair-list H2D transfers (l/nl, every PS step) */
89 bool didPairlistH2D = false; /**< true when a pair-list transfer has been done at this step */
90 GpuRegionTimer nb_k; /**< timer for non-bonded kernels (l/nl, every step) */
91 GpuRegionTimer prune_k; /**< timer for the 1st pass list pruning kernel (l/nl, every PS step) */
92 bool didPrune = false; /**< true when we timed pruning and the timings need to be accounted for */
93 GpuRegionTimer rollingPrune_k; /**< timer for rolling pruning kernels (l/nl, frequency depends on chunk size) */
94 bool didRollingPrune = false; /**< true when we timed rolling pruning (at the previous step) and the timings need to be accounted for */
97 //! timer for atom data transfer (every PS step)
99 //! timers for coordinate/force transfers (every step)
100 gmx::EnumerationArray<AtomLocality, XFTransfers> xf;
101 //! timers for interaction related transfers
102 gmx::EnumerationArray<InteractionLocality, Nbnxm::gpu_timers_t::Interaction> interaction;
107 int na_c; /**< number of atoms per cluster */
109 int nsci; /**< size of sci, # of i clusters in the list */
110 int sci_nalloc; /**< allocation size of sci */
111 DeviceBuffer<nbnxn_sci_t> sci; /**< list of i-cluster ("super-clusters") */
113 int ncj4; /**< total # of 4*j clusters */
114 int cj4_nalloc; /**< allocation size of cj4 */
115 DeviceBuffer<nbnxn_cj4_t> cj4; /**< 4*j cluster list, contains j cluster number
116 and index into the i cluster list */
117 int nimask; /**< # of 4*j clusters * # of warps */
118 int imask_nalloc; /**< allocation size of imask */
119 DeviceBuffer<unsigned int> imask; /**< imask for 2 warps for each 4*j cluster group */
120 DeviceBuffer<nbnxn_excl_t> excl; /**< atom interaction bits */
121 int nexcl; /**< count for excl */
122 int excl_nalloc; /**< allocation size of excl */
124 /* parameter+variables for normal and rolling pruning */
125 bool haveFreshList; /**< true after search, indictes that initial pruning with outer prunning is needed */
126 int rollingPruningNumParts; /**< the number of parts/steps over which one cyle of roling pruning takes places */
127 int rollingPruningPart; /**< the next part to which the roling pruning needs to be applied */