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39 * Data types used internally in the nbnxm_ocl module.
41 * \author Anca Hamuraru <anca@streamcomputing.eu>
42 * \author Szilárd Páll <pszilard@kth.se>
43 * \ingroup module_nbnxm
46 #ifndef GMX_NBNXM_NBNXM_OPENCL_TYPES_H
47 #define GMX_NBNXM_NBNXM_OPENCL_TYPES_H
49 #include "gromacs/gpu_utils/devicebuffer.h"
50 #include "gromacs/gpu_utils/gmxopencl.h"
51 #include "gromacs/gpu_utils/gpueventsynchronizer_ocl.h"
52 #include "gromacs/gpu_utils/gputraits_ocl.h"
53 #include "gromacs/gpu_utils/oclutils.h"
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/nbnxm_gpu.h"
58 #include "gromacs/nbnxm/pairlist.h"
59 #include "gromacs/utility/enumerationhelpers.h"
60 #include "gromacs/utility/fatalerror.h"
61 #include "gromacs/utility/real.h"
63 struct gmx_wallclock_gpu_nbnxn_t;
65 /*! \brief Pruning kernel flavors.
67 * The values correspond to the first call of the pruning post-list generation
68 * and the rolling pruning, respectively.
78 * \brief Staging area for temporary data downloaded from the GPU.
80 * The energies/shift forces get downloaded here first, before getting added
81 * to the CPU-side aggregate values.
86 float* e_lj = nullptr;
87 //! electrostatic energy
88 float* e_el = nullptr;
89 //! float3 buffer with shift forces
90 Float3* fshift = nullptr;
94 * \brief Nonbonded atom data - both inputs and outputs.
96 typedef struct cl_atomdata
100 //! number of local atoms
102 //! allocation size for the atom data (xq, f)
105 //! float4 buffer with atom coordinates + charges, size natoms
106 DeviceBuffer<Float4> xq;
108 //! float3 buffer with force output array, size natoms
109 DeviceBuffer<Float3> f;
111 //! LJ energy output, size 1
112 DeviceBuffer<float> e_lj;
113 //! Electrostatics energy input, size 1
114 DeviceBuffer<float> e_el;
116 //! float3 buffer with shift forces
117 DeviceBuffer<Float3> fshift;
119 //! number of atom types
121 //! int buffer with atom type indices, size natoms
122 DeviceBuffer<int> atom_types;
123 //! float2 buffer with sqrt(c6),sqrt(c12), size natoms
124 DeviceBuffer<Float2> lj_comb;
126 //! float3 buffer with shifts values
127 DeviceBuffer<Float3> shift_vec;
129 //! true if the shift vector has been uploaded
130 bool bShiftVecUploaded;
134 * \brief Data structure shared between the OpenCL device code and OpenCL host code
136 * Must not contain OpenCL objects (buffers)
137 * TODO: review, improve */
138 typedef struct cl_nbparam_params
141 //! type of electrostatics
142 enum Nbnxm::ElecType elecType;
143 //! type of VdW impl.
144 enum Nbnxm::VdwType vdwType;
146 //! charge multiplication factor
148 //! Reaction-field/plain cutoff electrostatics const.
150 //! Reaction-field electrostatics constant
152 //! Ewald/PME parameter
154 //! Ewald/PME correction term subtracted from the direct-space potential
156 //! LJ-Ewald/PME correction term added to the correction potential
158 //! LJ-Ewald/PME coefficient
161 //! Coulomb cut-off squared
164 //! VdW cut-off squared
166 //! VdW switched cut-off
168 //! Full, outer pair-list cut-off squared
170 //! Inner, dynamic pruned pair-list cut-off squared
173 //! VdW shift dispersion constants
174 shift_consts_t dispersion_shift;
175 //! VdW shift repulsion constants
176 shift_consts_t repulsion_shift;
177 //! VdW switch constants
178 switch_consts_t vdw_switch;
180 /* Ewald Coulomb force table data - accessed through texture memory */
181 //! table scale/spacing
182 float coulomb_tab_scale;
183 } cl_nbparam_params_t;
187 * \brief Typedef of actual timer type.
189 typedef struct Nbnxm::gpu_timers_t cl_timers_t;
192 * \brief Main data structure for OpenCL nonbonded force calculations.
196 /* \brief OpenCL device context
198 * \todo Make it constant reference, once NbnxmGpu is a proper class.
200 const DeviceContext* deviceContext_;
201 //! OpenCL runtime data (context, kernels)
202 struct gmx_device_runtime_data_t* dev_rundata = nullptr;
204 /**< Pointers to non-bonded kernel functions
205 * organized similar with nb_kfunc_xxx arrays in nbnxn_ocl.cpp */
207 cl_kernel kernel_noener_noprune_ptr[Nbnxm::c_numElecTypes][Nbnxm::c_numVdwTypes] = { { nullptr } };
208 cl_kernel kernel_ener_noprune_ptr[Nbnxm::c_numElecTypes][Nbnxm::c_numVdwTypes] = { { nullptr } };
209 cl_kernel kernel_noener_prune_ptr[Nbnxm::c_numElecTypes][Nbnxm::c_numVdwTypes] = { { nullptr } };
210 cl_kernel kernel_ener_prune_ptr[Nbnxm::c_numElecTypes][Nbnxm::c_numVdwTypes] = { { nullptr } };
212 //! prune kernels, ePruneKind defined the kernel kinds
213 cl_kernel kernel_pruneonly[ePruneNR] = { nullptr };
215 //! true if prefetching fg i-atom LJ parameters should be used in the kernels
216 bool bPrefetchLjParam = false;
218 /**< auxiliary kernels implementing memset-like functions */
220 cl_kernel kernel_memset_f = nullptr;
221 cl_kernel kernel_memset_f2 = nullptr;
222 cl_kernel kernel_memset_f3 = nullptr;
223 cl_kernel kernel_zero_e_fshift = nullptr;
226 //! true if doing both local/non-local NB work on GPU
227 bool bUseTwoStreams = false;
228 //! true indicates that the nonlocal_done event was marked
229 bool bNonLocalStreamDoneMarked = false;
232 cl_atomdata_t* atdat = nullptr;
233 //! parameters required for the non-bonded calc.
234 NBParamGpu* nbparam = nullptr;
235 //! pair-list data structures (local and non-local)
236 gmx::EnumerationArray<Nbnxm::InteractionLocality, Nbnxm::gpu_plist*> plist = { nullptr };
237 //! staging area where fshift/energies get downloaded
240 //! local and non-local GPU queues
241 gmx::EnumerationArray<Nbnxm::InteractionLocality, const DeviceStream*> deviceStreams;
243 /*! \brief Events used for synchronization */
245 /*! \brief Event triggered when the non-local non-bonded
246 * kernel is done (and the local transfer can proceed) */
247 GpuEventSynchronizer nonlocal_done;
248 /*! \brief Event triggered when the tasks issued in the local
249 * stream that need to precede the non-local force or buffer
250 * operation calculations are done (e.g. f buffer 0-ing, local
251 * x/q H2D, buffer op initialization in local stream that is
252 * required also by nonlocal stream ) */
253 GpuEventSynchronizer misc_ops_and_local_H2D_done;
256 //! True if there has been local/nonlocal GPU work, either bonded or nonbonded, scheduled
257 // to be executed in the current domain. As long as bonded work is not split up into
258 // local/nonlocal, if there is bonded GPU work, both flags will be true.
259 gmx::EnumerationArray<Nbnxm::InteractionLocality, bool> haveWork;
262 //! True if event-based timing is enabled.
263 bool bDoTime = false;
264 //! OpenCL event-based timers.
265 cl_timers_t* timers = nullptr;
266 //! Timing data. TODO: deprecate this and query timers for accumulated data instead
267 gmx_wallclock_gpu_nbnxn_t* timings = nullptr;
270 #endif /* NBNXN_OPENCL_TYPES_H */