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40 * Data types used internally in the nbnxn_cuda module.
42 * \author Szilárd Páll <pall.szilard@gmail.com>
43 * \ingroup module_nbnxm
46 #ifndef NBNXM_CUDA_TYPES_H
47 #define NBNXM_CUDA_TYPES_H
49 #include "gromacs/gpu_utils/cuda_arch_utils.cuh"
50 #include "gromacs/gpu_utils/cudautils.cuh"
51 #include "gromacs/gpu_utils/devicebuffer.h"
52 #include "gromacs/gpu_utils/devicebuffer_datatype.h"
53 #include "gromacs/gpu_utils/gpueventsynchronizer.cuh"
54 #include "gromacs/gpu_utils/gputraits.cuh"
55 #include "gromacs/mdtypes/interaction_const.h"
56 #include "gromacs/nbnxm/gpu_types_common.h"
57 #include "gromacs/nbnxm/nbnxm.h"
58 #include "gromacs/nbnxm/pairlist.h"
59 #include "gromacs/timing/gpu_timing.h"
60 #include "gromacs/utility/enumerationhelpers.h"
62 /* TODO: consider moving this to kernel_utils */
63 /* Convenience defines */
64 /*! \brief cluster size = number of atoms per cluster. */
65 static constexpr int c_clSize = c_nbnxnGpuClusterSize;
67 /* All structs prefixed with "cu_" hold data used in GPU calculations and
68 * are passed to the kernels, except cu_timers_t. */
70 typedef struct cu_atomdata cu_atomdata_t;
75 * \brief Staging area for temporary data downloaded from the GPU.
77 * The energies/shift forces get downloaded here first, before getting added
78 * to the CPU-side aggregate values.
83 float* e_lj = nullptr;
84 //! electrostatic energy
85 float* e_el = nullptr;
87 float3* fshift = nullptr;
91 * \brief Nonbonded atom data - both inputs and outputs.
97 //! number of local atoms
99 //! allocation size for the atom data (xq, f)
102 //! atom coordinates + charges, size natoms
103 DeviceBuffer<float4> xq;
104 //! force output array, size natoms
105 DeviceBuffer<float3> f;
107 //! LJ energy output, size 1
108 DeviceBuffer<float> e_lj;
109 //! Electrostatics energy input, size 1
110 DeviceBuffer<float> e_el;
113 DeviceBuffer<float3> fshift;
115 //! number of atom types
117 //! atom type indices, size natoms
118 DeviceBuffer<int> atom_types;
119 //! sqrt(c6),sqrt(c12) size natoms
120 DeviceBuffer<float2> lj_comb;
123 DeviceBuffer<float3> shift_vec;
124 //! true if the shift vector has been uploaded
125 bool bShiftVecUploaded;
129 * \brief Typedef of actual timer type.
131 typedef struct Nbnxm::gpu_timers_t cu_timers_t;
134 * \brief Main data structure for CUDA nonbonded force calculations.
138 /*! \brief GPU device context.
140 * \todo Make it constant reference, once NbnxmGpu is a proper class.
142 const DeviceContext* deviceContext_;
143 /*! \brief true if doing both local/non-local NB work on GPU */
144 bool bUseTwoStreams = false;
145 //! true indicates that the nonlocal_done event was marked
146 bool bNonLocalStreamDoneMarked = false;
148 /*! \brief atom data */
149 cu_atomdata_t* atdat = nullptr;
150 /*! \brief array of atom indices */
151 int* atomIndices = nullptr;
152 /*! \brief size of atom indices */
153 int atomIndicesSize = 0;
154 /*! \brief size of atom indices allocated in device buffer */
155 int atomIndicesSize_alloc = 0;
156 /*! \brief x buf ops num of atoms */
157 int* cxy_na = nullptr;
158 /*! \brief number of elements in cxy_na */
160 /*! \brief number of elements allocated allocated in device buffer */
161 int ncxy_na_alloc = 0;
162 /*! \brief x buf ops cell index mapping */
163 int* cxy_ind = nullptr;
164 /*! \brief number of elements in cxy_ind */
166 /*! \brief number of elements allocated allocated in device buffer */
167 int ncxy_ind_alloc = 0;
168 /*! \brief parameters required for the non-bonded calc. */
169 NBParamGpu* nbparam = nullptr;
170 /*! \brief pair-list data structures (local and non-local) */
171 gmx::EnumerationArray<Nbnxm::InteractionLocality, Nbnxm::gpu_plist*> plist = { { nullptr } };
172 /*! \brief staging area where fshift/energies get downloaded */
174 /*! \brief local and non-local GPU streams */
175 gmx::EnumerationArray<Nbnxm::InteractionLocality, const DeviceStream*> deviceStreams;
177 /*! \brief Event triggered when the non-local non-bonded
178 * kernel is done (and the local transfer can proceed) */
179 GpuEventSynchronizer nonlocal_done;
180 /*! \brief Event triggered when the tasks issued in the local
181 * stream that need to precede the non-local force or buffer
182 * operation calculations are done (e.g. f buffer 0-ing, local
183 * x/q H2D, buffer op initialization in local stream that is
184 * required also by nonlocal stream ) */
185 GpuEventSynchronizer misc_ops_and_local_H2D_done;
187 /*! \brief True if there is work for the current domain in the
188 * respective locality.
190 * This includes local/nonlocal GPU work, either bonded or
191 * nonbonded, scheduled to be executed in the current
192 * domain. As long as bonded work is not split up into
193 * local/nonlocal, if there is bonded GPU work, both flags
195 gmx::EnumerationArray<Nbnxm::InteractionLocality, bool> haveWork = { { false } };
197 /* NOTE: With current CUDA versions (<=5.0) timing doesn't work with multiple
198 * concurrent streams, so we won't time if both l/nl work is done on GPUs.
199 * Timer init/uninit is still done even with timing off so only the condition
200 * setting bDoTime needs to be change if this CUDA "feature" gets fixed. */
201 /*! \brief True if event-based timing is enabled. */
202 bool bDoTime = false;
203 /*! \brief CUDA event-based timers. */
204 cu_timers_t* timers = nullptr;
205 /*! \brief Timing data. TODO: deprecate this and query timers for accumulated data instead */
206 gmx_wallclock_gpu_nbnxn_t* timings = nullptr;
209 #endif /* NBNXN_CUDA_TYPES_H */