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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 //! timer for x/q H2D transfers (l/nl, every step)
80 GpuRegionTimer nb_h2d;
81 //! timer for f D2H transfer (l/nl, every step)
82 GpuRegionTimer nb_d2h;
86 * \brief Timers for local or non-local interaction related operations
90 //! timer for pair-list H2D transfers (l/nl, every PS step)
91 GpuRegionTimer pl_h2d;
92 //! true when a pair-list transfer has been done at this step
93 bool didPairlistH2D = false;
94 //! timer for non-bonded kernels (l/nl, every step)
96 //! timer for the 1st pass list pruning kernel (l/nl, every PS step)
97 GpuRegionTimer prune_k;
98 //! true when we timed pruning and the timings need to be accounted for
99 bool didPrune = false;
100 //! timer for rolling pruning kernels (l/nl, frequency depends on chunk size)
101 GpuRegionTimer rollingPrune_k;
102 //! true when we timed rolling pruning (at the previous step) and the timings need to be accounted for
103 bool didRollingPrune = false;
106 //! timer for atom data transfer (every PS step)
107 GpuRegionTimer atdat;
108 //! timers for coordinate/force transfers (every step)
109 gmx::EnumerationArray<AtomLocality, XFTransfers> xf;
110 //! timers for interaction related transfers
111 gmx::EnumerationArray<InteractionLocality, Nbnxm::gpu_timers_t::Interaction> interaction;
115 * \brief GPU pair list structure */
118 //! number of atoms per cluster
121 //! size of sci, # of i clusters in the list
123 //! allocation size of sci
125 //! list of i-cluster ("super-clusters")
126 DeviceBuffer<nbnxn_sci_t> sci;
128 //! total # of 4*j clusters
130 //! allocation size of cj4
132 //! 4*j cluster list, contains j cluster number and index into the i cluster list
133 DeviceBuffer<nbnxn_cj4_t> cj4;
134 //! # of 4*j clusters * # of warps
136 //! allocation size of imask
138 //! imask for 2 warps for each 4*j cluster group
139 DeviceBuffer<unsigned int> imask;
140 //! atom interaction bits
141 DeviceBuffer<nbnxn_excl_t> excl;
144 //! allocation size of excl
147 /* parameter+variables for normal and rolling pruning */
148 //! true after search, indictes that initial pruning with outer prunning is needed
150 //! the number of parts/steps over which one cyle of roling pruning takes places
151 int rollingPruningNumParts;
152 //! the next part to which the roling pruning needs to be applied
153 int rollingPruningPart;