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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/pairlist.h"
57 #include "gromacs/utility/enumerationhelpers.h"
58 #include "gromacs/utility/fatalerror.h"
59 #include "gromacs/utility/real.h"
61 #include "nbnxm_ocl_consts.h"
63 struct gmx_wallclock_gpu_nbnxn_t;
65 /* kernel does #include "gromacs/math/utilities.h" */
66 /* Move the actual useful stuff here: */
69 #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 Returns the j4 processing concurrency parameter for the vendor \p vendorId
81 * \param deviceVendor Vendor.
83 static inline int getOclPruneKernelJ4Concurrency(DeviceVendor deviceVendor)
87 default: return c_oclPruneKernelJ4ConcurrencyDEFAULT;
91 /*! \brief Electrostatic OpenCL kernel flavors.
93 * Types of electrostatics implementations available in the OpenCL non-bonded
94 * force kernels. These represent both the electrostatics types implemented
95 * by the kernels (cut-off, RF, and Ewald - a subset of what's defined in
96 * enums.h) as well as encode implementation details analytical/tabulated
97 * and single or twin cut-off (for Ewald kernels).
98 * Note that the cut-off and RF kernels have only analytical flavor and unlike
99 * in the CPU kernels, the tabulated kernels are ATM Ewald-only.
101 * The row-order of pointers to different electrostatic kernels defined in
102 * nbnxn_cuda.cu by the nb_*_kfunc_ptr function pointer table
103 * should match the order of enumerated types below.
110 eelOclEWALD_TAB_TWIN,
112 eelOclEWALD_ANA_TWIN,
116 /*! \brief VdW OpenCL kernel flavors.
118 * The enumerates values correspond to the LJ implementations in the OpenCL non-bonded
121 * The column-order of pointers to different electrostatic kernels defined in
122 * nbnxn_cuda.cu by the nb_*_kfunc_ptr function pointer table
123 * should match the order of enumerated types below.
137 /*! \brief Pruning kernel flavors.
139 * The values correspond to the first call of the pruning post-list generation
140 * and the rolling pruning, respectively.
150 * \brief Staging area for temporary data downloaded from the GPU.
152 * The energies/shift forces get downloaded here first, before getting added
153 * to the CPU-side aggregate values.
158 float* e_lj = nullptr;
159 //! electrostatic energy
160 float* e_el = nullptr;
161 //! float3 buffer with shift forces
162 float (*fshift)[3] = nullptr;
166 * \brief Nonbonded atom data - both inputs and outputs.
168 typedef struct cl_atomdata
172 //! number of local atoms
174 //! allocation size for the atom data (xq, f)
177 //! float4 buffer with atom coordinates + charges, size natoms
180 //! float3 buffer with force output array, size natoms
183 //! LJ energy output, size 1
185 //! Electrostatics energy input, size 1
188 //! float3 buffer with shift forces
191 //! number of atom types
193 //! int buffer with atom type indices, size natoms
195 //! float2 buffer with sqrt(c6),sqrt(c12), size natoms
198 //! float3 buffer with shifts values
201 //! true if the shift vector has been uploaded
202 bool bShiftVecUploaded;
206 * \brief Parameters required for the OpenCL nonbonded calculations.
208 typedef struct cl_nbparam
211 //! type of electrostatics, takes values from #eelOcl
213 //! type of VdW impl., takes values from #evdwOcl
216 //! charge multiplication factor
218 //! Reaction-field/plain cutoff electrostatics const.
220 //! Reaction-field electrostatics constant
222 //! Ewald/PME parameter
224 //! Ewald/PME correction term substracted from the direct-space potential
226 //! LJ-Ewald/PME correction term added to the correction potential
228 //! LJ-Ewald/PME coefficient
231 //! Coulomb cut-off squared
234 //! VdW cut-off squared
236 //! VdW switched cut-off
238 //! Full, outer pair-list cut-off squared
240 //! Inner, dynamic pruned pair-list cut-off squared
242 //! True if we use dynamic pair-list pruning
243 bool useDynamicPruning;
245 //! VdW shift dispersion constants
246 shift_consts_t dispersion_shift;
247 //! VdW shift repulsion constants
248 shift_consts_t repulsion_shift;
249 //! VdW switch constants
250 switch_consts_t vdw_switch;
252 /* LJ non-bonded parameters - accessed through texture memory */
253 //! nonbonded parameter table with C6/C12 pairs per atom type-pair, 2*ntype^2 elements
255 //! nonbonded parameter table per atom type, 2*ntype elements
256 cl_mem nbfp_comb_climg2d;
258 /* Ewald Coulomb force table data - accessed through texture memory */
259 //! table scale/spacing
260 float coulomb_tab_scale;
261 //! pointer to the table in the device memory
262 cl_mem coulomb_tab_climg2d;
266 * \brief Data structure shared between the OpenCL device code and OpenCL host code
268 * Must not contain OpenCL objects (buffers)
269 * TODO: review, improve */
270 typedef struct cl_nbparam_params
273 //! type of electrostatics, takes values from #eelCu
275 //! type of VdW impl., takes values from #evdwCu
278 //! charge multiplication factor
280 //! Reaction-field/plain cutoff electrostatics const.
282 //! Reaction-field electrostatics constant
284 //! Ewald/PME parameter
286 //! Ewald/PME correction term substracted from the direct-space potential
288 //! LJ-Ewald/PME correction term added to the correction potential
290 //! LJ-Ewald/PME coefficient
293 //! Coulomb cut-off squared
296 //! VdW cut-off squared
298 //! VdW switched cut-off
300 //! Full, outer pair-list cut-off squared
302 //! Inner, dynamic pruned pair-list cut-off squared
305 //! VdW shift dispersion constants
306 shift_consts_t dispersion_shift;
307 //! VdW shift repulsion constants
308 shift_consts_t repulsion_shift;
309 //! VdW switch constants
310 switch_consts_t vdw_switch;
312 /* Ewald Coulomb force table data - accessed through texture memory */
313 //! table scale/spacing
314 float coulomb_tab_scale;
315 } cl_nbparam_params_t;
319 * \brief Pair list data.
321 using cl_plist_t = Nbnxm::gpu_plist;
324 * \brief Typedef of actual timer type.
326 typedef struct Nbnxm::gpu_timers_t cl_timers_t;
329 * \brief Main data structure for OpenCL nonbonded force calculations.
333 //! OpenCL device information
334 const DeviceInformation* deviceInfo = nullptr;
335 //! OpenCL runtime data (context, kernels)
336 struct gmx_device_runtime_data_t* dev_rundata = nullptr;
338 /**< Pointers to non-bonded kernel functions
339 * organized similar with nb_kfunc_xxx arrays in nbnxn_ocl.cpp */
341 cl_kernel kernel_noener_noprune_ptr[eelOclNR][evdwOclNR] = { { nullptr } };
342 cl_kernel kernel_ener_noprune_ptr[eelOclNR][evdwOclNR] = { { nullptr } };
343 cl_kernel kernel_noener_prune_ptr[eelOclNR][evdwOclNR] = { { nullptr } };
344 cl_kernel kernel_ener_prune_ptr[eelOclNR][evdwOclNR] = { { nullptr } };
346 //! prune kernels, ePruneKind defined the kernel kinds
347 cl_kernel kernel_pruneonly[ePruneNR] = { nullptr };
349 //! true if prefetching fg i-atom LJ parameters should be used in the kernels
350 bool bPrefetchLjParam = false;
352 /**< auxiliary kernels implementing memset-like functions */
354 cl_kernel kernel_memset_f = nullptr;
355 cl_kernel kernel_memset_f2 = nullptr;
356 cl_kernel kernel_memset_f3 = nullptr;
357 cl_kernel kernel_zero_e_fshift = nullptr;
360 //! true if doing both local/non-local NB work on GPU
361 bool bUseTwoStreams = false;
362 //! true indicates that the nonlocal_done event was enqueued
363 bool bNonLocalStreamActive = false;
366 cl_atomdata_t* atdat = nullptr;
367 //! parameters required for the non-bonded calc.
368 cl_nbparam_t* nbparam = nullptr;
369 //! pair-list data structures (local and non-local)
370 gmx::EnumerationArray<Nbnxm::InteractionLocality, cl_plist_t*> plist = { nullptr };
371 //! staging area where fshift/energies get downloaded
374 //! local and non-local GPU queues
375 gmx::EnumerationArray<Nbnxm::InteractionLocality, cl_command_queue> stream;
377 /*! \brief Events used for synchronization */
379 /*! \brief Event triggered when the non-local non-bonded
380 * kernel is done (and the local transfer can proceed) */
381 cl_event nonlocal_done = nullptr;
382 /*! \brief Event triggered when the tasks issued in the local
383 * stream that need to precede the non-local force or buffer
384 * operation calculations are done (e.g. f buffer 0-ing, local
385 * x/q H2D, buffer op initialization in local stream that is
386 * required also by nonlocal stream ) */
387 cl_event misc_ops_and_local_H2D_done = nullptr;
390 //! True if there has been local/nonlocal GPU work, either bonded or nonbonded, scheduled
391 // to be executed in the current domain. As long as bonded work is not split up into
392 // local/nonlocal, if there is bonded GPU work, both flags will be true.
393 gmx::EnumerationArray<Nbnxm::InteractionLocality, bool> haveWork;
396 //! True if event-based timing is enabled.
397 bool bDoTime = false;
398 //! OpenCL event-based timers.
399 cl_timers_t* timers = nullptr;
400 //! Timing data. TODO: deprecate this and query timers for accumulated data instead
401 gmx_wallclock_gpu_nbnxn_t* timings = nullptr;
404 #endif /* NBNXN_OPENCL_TYPES_H */