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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/gputraits_ocl.h"
52 #include "gromacs/gpu_utils/oclutils.h"
53 #include "gromacs/mdtypes/interaction_const.h"
54 #include "gromacs/nbnxm/gpu_types_common.h"
55 #include "gromacs/nbnxm/nbnxm.h"
56 #include "gromacs/nbnxm/nbnxm_gpu.h"
57 #include "gromacs/nbnxm/pairlist.h"
58 #include "gromacs/utility/enumerationhelpers.h"
59 #include "gromacs/utility/fatalerror.h"
60 #include "gromacs/utility/real.h"
62 #include "nbnxm_ocl_consts.h"
64 struct gmx_wallclock_gpu_nbnxn_t;
66 /* kernel does #include "gromacs/math/utilities.h" */
67 /* Move the actual useful stuff here: */
70 #define M_FLOAT_1_SQRTPI 0.564189583547756f
72 /*! \brief Constants for platform-dependent defaults for the prune kernel's j4 processing concurrency.
74 * Initialized using macros that can be overridden at compile-time (using #GMX_NBNXN_PRUNE_KERNEL_J4_CONCURRENCY).
77 const int c_oclPruneKernelJ4ConcurrencyDEFAULT = GMX_NBNXN_PRUNE_KERNEL_J4_CONCURRENCY_DEFAULT;
80 /*! \brief Pruning kernel flavors.
82 * The values correspond to the first call of the pruning post-list generation
83 * and the rolling pruning, respectively.
93 * \brief Staging area for temporary data downloaded from the GPU.
95 * The energies/shift forces get downloaded here first, before getting added
96 * to the CPU-side aggregate values.
101 float* e_lj = nullptr;
102 //! electrostatic energy
103 float* e_el = nullptr;
104 //! float3 buffer with shift forces
105 float (*fshift)[3] = nullptr;
109 * \brief Nonbonded atom data - both inputs and outputs.
111 typedef struct cl_atomdata
115 //! number of local atoms
117 //! allocation size for the atom data (xq, f)
120 //! float4 buffer with atom coordinates + charges, size natoms
121 DeviceBuffer<float> xq;
123 //! float3 buffer with force output array, size natoms
124 DeviceBuffer<float> f;
126 //! LJ energy output, size 1
127 DeviceBuffer<float> e_lj;
128 //! Electrostatics energy input, size 1
129 DeviceBuffer<float> e_el;
131 //! float3 buffer with shift forces
132 DeviceBuffer<float> fshift;
134 //! number of atom types
136 //! int buffer with atom type indices, size natoms
137 DeviceBuffer<int> atom_types;
138 //! float2 buffer with sqrt(c6),sqrt(c12), size natoms
139 DeviceBuffer<float> lj_comb;
141 //! float3 buffer with shifts values
142 DeviceBuffer<float> shift_vec;
144 //! true if the shift vector has been uploaded
145 bool bShiftVecUploaded;
149 * \brief Data structure shared between the OpenCL device code and OpenCL host code
151 * Must not contain OpenCL objects (buffers)
152 * TODO: review, improve */
153 typedef struct cl_nbparam_params
156 //! type of electrostatics, takes values from #eelType
158 //! type of VdW impl., takes values from #evdwType
161 //! charge multiplication factor
163 //! Reaction-field/plain cutoff electrostatics const.
165 //! Reaction-field electrostatics constant
167 //! Ewald/PME parameter
169 //! Ewald/PME correction term substracted from the direct-space potential
171 //! LJ-Ewald/PME correction term added to the correction potential
173 //! LJ-Ewald/PME coefficient
176 //! Coulomb cut-off squared
179 //! VdW cut-off squared
181 //! VdW switched cut-off
183 //! Full, outer pair-list cut-off squared
185 //! Inner, dynamic pruned pair-list cut-off squared
188 //! VdW shift dispersion constants
189 shift_consts_t dispersion_shift;
190 //! VdW shift repulsion constants
191 shift_consts_t repulsion_shift;
192 //! VdW switch constants
193 switch_consts_t vdw_switch;
195 /* Ewald Coulomb force table data - accessed through texture memory */
196 //! table scale/spacing
197 float coulomb_tab_scale;
198 } cl_nbparam_params_t;
202 * \brief Typedef of actual timer type.
204 typedef struct Nbnxm::gpu_timers_t cl_timers_t;
207 * \brief Main data structure for OpenCL nonbonded force calculations.
211 /* \brief OpenCL device context
213 * \todo Make it constant reference, once NbnxmGpu is a proper class.
215 const DeviceContext* deviceContext_;
216 //! OpenCL runtime data (context, kernels)
217 struct gmx_device_runtime_data_t* dev_rundata = nullptr;
219 /**< Pointers to non-bonded kernel functions
220 * organized similar with nb_kfunc_xxx arrays in nbnxn_ocl.cpp */
222 cl_kernel kernel_noener_noprune_ptr[eelTypeNR][evdwTypeNR] = { { nullptr } };
223 cl_kernel kernel_ener_noprune_ptr[eelTypeNR][evdwTypeNR] = { { nullptr } };
224 cl_kernel kernel_noener_prune_ptr[eelTypeNR][evdwTypeNR] = { { nullptr } };
225 cl_kernel kernel_ener_prune_ptr[eelTypeNR][evdwTypeNR] = { { nullptr } };
227 //! prune kernels, ePruneKind defined the kernel kinds
228 cl_kernel kernel_pruneonly[ePruneNR] = { nullptr };
230 //! true if prefetching fg i-atom LJ parameters should be used in the kernels
231 bool bPrefetchLjParam = false;
233 /**< auxiliary kernels implementing memset-like functions */
235 cl_kernel kernel_memset_f = nullptr;
236 cl_kernel kernel_memset_f2 = nullptr;
237 cl_kernel kernel_memset_f3 = nullptr;
238 cl_kernel kernel_zero_e_fshift = nullptr;
241 //! true if doing both local/non-local NB work on GPU
242 bool bUseTwoStreams = false;
243 //! true indicates that the nonlocal_done event was enqueued
244 bool bNonLocalStreamActive = false;
247 cl_atomdata_t* atdat = nullptr;
248 //! parameters required for the non-bonded calc.
249 NBParamGpu* nbparam = nullptr;
250 //! pair-list data structures (local and non-local)
251 gmx::EnumerationArray<Nbnxm::InteractionLocality, Nbnxm::gpu_plist*> plist = { nullptr };
252 //! staging area where fshift/energies get downloaded
255 //! local and non-local GPU queues
256 gmx::EnumerationArray<Nbnxm::InteractionLocality, const DeviceStream*> deviceStreams;
258 /*! \brief Events used for synchronization */
260 /*! \brief Event triggered when the non-local non-bonded
261 * kernel is done (and the local transfer can proceed) */
262 cl_event nonlocal_done = nullptr;
263 /*! \brief Event triggered when the tasks issued in the local
264 * stream that need to precede the non-local force or buffer
265 * operation calculations are done (e.g. f buffer 0-ing, local
266 * x/q H2D, buffer op initialization in local stream that is
267 * required also by nonlocal stream ) */
268 cl_event misc_ops_and_local_H2D_done = nullptr;
271 //! True if there has been local/nonlocal GPU work, either bonded or nonbonded, scheduled
272 // to be executed in the current domain. As long as bonded work is not split up into
273 // local/nonlocal, if there is bonded GPU work, both flags will be true.
274 gmx::EnumerationArray<Nbnxm::InteractionLocality, bool> haveWork;
277 //! True if event-based timing is enabled.
278 bool bDoTime = false;
279 //! OpenCL event-based timers.
280 cl_timers_t* timers = nullptr;
281 //! Timing data. TODO: deprecate this and query timers for accumulated data instead
282 gmx_wallclock_gpu_nbnxn_t* timings = nullptr;
285 #endif /* NBNXN_OPENCL_TYPES_H */