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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/gputraits.cuh"
54 #include "gromacs/mdtypes/interaction_const.h"
55 #include "gromacs/nbnxm/gpu_types_common.h"
56 #include "gromacs/nbnxm/nbnxm.h"
57 #include "gromacs/nbnxm/pairlist.h"
58 #include "gromacs/timing/gpu_timing.h"
59 #include "gromacs/utility/enumerationhelpers.h"
61 /*! \brief Macro definining default for the prune kernel's j4 processing concurrency.
63 * The GMX_NBNXN_PRUNE_KERNEL_J4_CONCURRENCY macro allows compile-time override.
65 #ifndef GMX_NBNXN_PRUNE_KERNEL_J4_CONCURRENCY
66 # define GMX_NBNXN_PRUNE_KERNEL_J4_CONCURRENCY 4
68 /*! \brief Default for the prune kernel's j4 processing concurrency.
70 * Initialized using the #GMX_NBNXN_PRUNE_KERNEL_J4_CONCURRENCY macro which allows compile-time override.
72 const int c_cudaPruneKernelJ4Concurrency = GMX_NBNXN_PRUNE_KERNEL_J4_CONCURRENCY;
74 /* TODO: consider moving this to kernel_utils */
75 /* Convenience defines */
76 /*! \brief cluster size = number of atoms per cluster. */
77 static constexpr int c_clSize = c_nbnxnGpuClusterSize;
79 /* All structs prefixed with "cu_" hold data used in GPU calculations and
80 * are passed to the kernels, except cu_timers_t. */
82 typedef struct cu_atomdata cu_atomdata_t;
87 * \brief Staging area for temporary data downloaded from the GPU.
89 * The energies/shift forces get downloaded here first, before getting added
90 * to the CPU-side aggregate values.
95 float* e_lj = nullptr;
96 //! electrostatic energy
97 float* e_el = nullptr;
99 float3* fshift = nullptr;
103 * \brief Nonbonded atom data - both inputs and outputs.
109 //! number of local atoms
111 //! allocation size for the atom data (xq, f)
114 //! atom coordinates + charges, size natoms
115 DeviceBuffer<float4> xq;
116 //! force output array, size natoms
117 DeviceBuffer<float3> f;
119 //! LJ energy output, size 1
120 DeviceBuffer<float> e_lj;
121 //! Electrostatics energy input, size 1
122 DeviceBuffer<float> e_el;
125 DeviceBuffer<float3> fshift;
127 //! number of atom types
129 //! atom type indices, size natoms
130 DeviceBuffer<int> atom_types;
131 //! sqrt(c6),sqrt(c12) size natoms
132 DeviceBuffer<float2> lj_comb;
135 DeviceBuffer<float3> shift_vec;
136 //! true if the shift vector has been uploaded
137 bool bShiftVecUploaded;
141 * \brief Typedef of actual timer type.
143 typedef struct Nbnxm::gpu_timers_t cu_timers_t;
145 class GpuEventSynchronizer;
148 * \brief Main data structure for CUDA nonbonded force calculations.
152 /*! \brief GPU device context.
154 * \todo Make it constant reference, once NbnxmGpu is a proper class.
156 const DeviceContext* deviceContext_;
157 /*! \brief true if doing both local/non-local NB work on GPU */
158 bool bUseTwoStreams = false;
159 /*! \brief atom data */
160 cu_atomdata_t* atdat = nullptr;
161 /*! \brief f buf ops cell index mapping */
163 /*! \brief number of indices in cell buffer */
165 /*! \brief number of indices allocated in cell buffer */
167 /*! \brief array of atom indices */
168 int* atomIndices = nullptr;
169 /*! \brief size of atom indices */
170 int atomIndicesSize = 0;
171 /*! \brief size of atom indices allocated in device buffer */
172 int atomIndicesSize_alloc = 0;
173 /*! \brief x buf ops num of atoms */
174 int* cxy_na = nullptr;
175 /*! \brief number of elements in cxy_na */
177 /*! \brief number of elements allocated allocated in device buffer */
178 int ncxy_na_alloc = 0;
179 /*! \brief x buf ops cell index mapping */
180 int* cxy_ind = nullptr;
181 /*! \brief number of elements in cxy_ind */
183 /*! \brief number of elements allocated allocated in device buffer */
184 int ncxy_ind_alloc = 0;
185 /*! \brief parameters required for the non-bonded calc. */
186 NBParamGpu* nbparam = nullptr;
187 /*! \brief pair-list data structures (local and non-local) */
188 gmx::EnumerationArray<Nbnxm::InteractionLocality, Nbnxm::gpu_plist*> plist = { { nullptr } };
189 /*! \brief staging area where fshift/energies get downloaded */
191 /*! \brief local and non-local GPU streams */
192 gmx::EnumerationArray<Nbnxm::InteractionLocality, const DeviceStream*> deviceStreams;
194 /*! \brief Events used for synchronization */
196 /*! \brief Event triggered when the non-local non-bonded
197 * kernel is done (and the local transfer can proceed) */
198 cudaEvent_t nonlocal_done = nullptr;
199 /*! \brief Event triggered when the tasks issued in the local
200 * stream that need to precede the non-local force or buffer
201 * operation calculations are done (e.g. f buffer 0-ing, local
202 * x/q H2D, buffer op initialization in local stream that is
203 * required also by nonlocal stream ) */
204 cudaEvent_t misc_ops_and_local_H2D_done = nullptr;
207 /*! \brief True if there is work for the current domain in the
208 * respective locality.
210 * This includes local/nonlocal GPU work, either bonded or
211 * nonbonded, scheduled to be executed in the current
212 * domain. As long as bonded work is not split up into
213 * local/nonlocal, if there is bonded GPU work, both flags
215 gmx::EnumerationArray<Nbnxm::InteractionLocality, bool> haveWork = { { false } };
217 /*! \brief Pointer to event synchronizer triggered when the local
218 * GPU buffer ops / reduction is complete
220 * \note That the synchronizer is managed outside of this module
221 * in StatePropagatorDataGpu.
223 GpuEventSynchronizer* localFReductionDone = nullptr;
225 /*! \brief Event triggered when non-local coordinate buffer
226 * has been copied from device to host. */
227 GpuEventSynchronizer* xNonLocalCopyD2HDone = nullptr;
229 /* NOTE: With current CUDA versions (<=5.0) timing doesn't work with multiple
230 * concurrent streams, so we won't time if both l/nl work is done on GPUs.
231 * Timer init/uninit is still done even with timing off so only the condition
232 * setting bDoTime needs to be change if this CUDA "feature" gets fixed. */
233 /*! \brief True if event-based timing is enabled. */
234 bool bDoTime = false;
235 /*! \brief CUDA event-based timers. */
236 cu_timers_t* timers = nullptr;
237 /*! \brief Timing data. TODO: deprecate this and query timers for accumulated data instead */
238 gmx_wallclock_gpu_nbnxn_t* timings = nullptr;
241 #endif /* NBNXN_CUDA_TYPES_H */