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38 * Data types used internally in the nbnxn_ocl module.
40 * \author Anca Hamuraru <anca@streamcomputing.eu>
41 * \author Szilárd Páll <pszilard@kth.se>
42 * \ingroup module_mdlib
45 #ifndef NBNXN_OPENCL_TYPES_H
46 #define NBNXN_OPENCL_TYPES_H
48 #include "gromacs/gpu_utils/gmxopencl.h"
49 #include "gromacs/gpu_utils/oclutils.h"
50 #include "gromacs/mdlib/nbnxn_gpu_types_common.h"
51 #include "gromacs/mdlib/nbnxn_pairlist.h"
52 #include "gromacs/mdtypes/interaction_const.h"
53 #include "gromacs/utility/real.h"
55 /* kernel does #include "gromacs/math/utilities.h" */
56 /* Move the actual useful stuff here: */
59 #define M_FLOAT_1_SQRTPI 0.564189583547756f
61 /*! \brief Macros defining platform-dependent defaults for the prune kernel's j4 processing concurrency.
63 * The GMX_NBNXN_PRUNE_KERNEL_J4_CONCURRENCY macro allows compile-time override.
66 #ifndef GMX_NBNXN_PRUNE_KERNEL_J4_CONCURRENCY
67 #define GMX_NBNXN_PRUNE_KERNEL_J4_CONCURRENCY_AMD 4
68 #define GMX_NBNXN_PRUNE_KERNEL_J4_CONCURRENCY_NVIDIA 4
69 #define GMX_NBNXN_PRUNE_KERNEL_J4_CONCURRENCY_DEFAULT 4
71 #define GMX_NBNXN_PRUNE_KERNEL_J4_CONCURRENCY_AMD GMX_NBNXN_PRUNE_KERNEL_J4_CONCURRENCY
72 #define GMX_NBNXN_PRUNE_KERNEL_J4_CONCURRENCY_NVIDIA GMX_NBNXN_PRUNE_KERNEL_J4_CONCURRENCY
73 #define GMX_NBNXN_PRUNE_KERNEL_J4_CONCURRENCY_DEFAULT GMX_NBNXN_PRUNE_KERNEL_J4_CONCURRENCY
76 /*! \brief Constants for platform-dependent defaults for the prune kernel's j4 processing concurrency.
78 * Initialized using macros that can be overridden at compile-time (using #GMX_NBNXN_PRUNE_KERNEL_J4_CONCURRENCY).
81 const int c_oclPruneKernelJ4ConcurrencyAMD = GMX_NBNXN_PRUNE_KERNEL_J4_CONCURRENCY_AMD;
82 const int c_oclPruneKernelJ4ConcurrencyNVIDIA = GMX_NBNXN_PRUNE_KERNEL_J4_CONCURRENCY_NVIDIA;
83 const int c_oclPruneKernelJ4ConcurrencyDefault = GMX_NBNXN_PRUNE_KERNEL_J4_CONCURRENCY_DEFAULT;
86 /*! \brief Returns the j4 processing concurrency parameter for the vendor \p vendorId
87 * \param vendorId takes values from #ocl_vendor_id_t.
89 static inline int getOclPruneKernelJ4Concurrency(int vendorId)
91 assert(vendorId < OCL_VENDOR_UNKNOWN);
94 case OCL_VENDOR_AMD: return c_oclPruneKernelJ4ConcurrencyAMD; break;
95 case OCL_VENDOR_NVIDIA: return c_oclPruneKernelJ4ConcurrencyNVIDIA; break;
96 default: return c_oclPruneKernelJ4ConcurrencyDefault; break;
105 /*! \brief Electrostatic OpenCL kernel flavors.
107 * Types of electrostatics implementations available in the OpenCL non-bonded
108 * force kernels. These represent both the electrostatics types implemented
109 * by the kernels (cut-off, RF, and Ewald - a subset of what's defined in
110 * enums.h) as well as encode implementation details analytical/tabulated
111 * and single or twin cut-off (for Ewald kernels).
112 * Note that the cut-off and RF kernels have only analytical flavor and unlike
113 * in the CPU kernels, the tabulated kernels are ATM Ewald-only.
115 * The row-order of pointers to different electrostatic kernels defined in
116 * nbnxn_cuda.cu by the nb_*_kfunc_ptr function pointer table
117 * should match the order of enumerated types below.
120 eelOclCUT, eelOclRF, eelOclEWALD_TAB, eelOclEWALD_TAB_TWIN, eelOclEWALD_ANA, eelOclEWALD_ANA_TWIN, eelOclNR
123 /*! \brief VdW OpenCL kernel flavors.
125 * The enumerates values correspond to the LJ implementations in the OpenCL non-bonded
128 * The column-order of pointers to different electrostatic kernels defined in
129 * nbnxn_cuda.cu by the nb_*_kfunc_ptr function pointer table
130 * should match the order of enumerated types below.
133 evdwOclCUT, evdwOclCUTCOMBGEOM, evdwOclCUTCOMBLB, evdwOclFSWITCH, evdwOclPSWITCH, evdwOclEWALDGEOM, evdwOclEWALDLB, evdwOclNR
136 /*! \brief Pruning kernel flavors.
138 * The values correspond to the first call of the pruning post-list generation
139 * and the rolling pruning, respectively.
142 epruneFirst, epruneRolling, ePruneNR
146 * \brief Staging area for temporary data downloaded from the GPU.
148 * The energies/shift forces get downloaded here first, before getting added
149 * to the CPU-side aggregate values.
151 typedef struct cl_nb_staging
153 float *e_lj; /**< LJ energy */
154 float *e_el; /**< electrostatic energy */
155 float (*fshift)[3]; /**< float3 buffer with shift forces */
159 * \brief Nonbonded atom data - both inputs and outputs.
161 typedef struct cl_atomdata
163 int natoms; /**< number of atoms */
164 int natoms_local; /**< number of local atoms */
165 int nalloc; /**< allocation size for the atom data (xq, f) */
167 cl_mem xq; /**< float4 buffer with atom coordinates + charges, size natoms */
169 cl_mem f; /**< float3 buffer with force output array, size natoms */
170 size_t f_elem_size; /**< Size in bytes for one element of f buffer */
172 cl_mem e_lj; /**< LJ energy output, size 1 */
173 cl_mem e_el; /**< Electrostatics energy input, size 1 */
175 cl_mem fshift; /**< float3 buffer with shift forces */
176 size_t fshift_elem_size; /**< Size in bytes for one element of fshift buffer */
178 int ntypes; /**< number of atom types */
179 cl_mem atom_types; /**< int buffer with atom type indices, size natoms */
180 cl_mem lj_comb; /**< float2 buffer with sqrt(c6),sqrt(c12), size natoms */
182 cl_mem shift_vec; /**< float3 buffer with shifts values */
183 size_t shift_vec_elem_size; /**< Size in bytes for one element of shift_vec buffer */
185 cl_bool bShiftVecUploaded; /**< true if the shift vector has been uploaded */
189 * \brief Parameters required for the OpenCL nonbonded calculations.
191 typedef struct cl_nbparam
194 int eeltype; /**< type of electrostatics, takes values from #eelOcl */
195 int vdwtype; /**< type of VdW impl., takes values from #evdwOcl */
197 float epsfac; /**< charge multiplication factor */
198 float c_rf; /**< Reaction-field/plain cutoff electrostatics const. */
199 float two_k_rf; /**< Reaction-field electrostatics constant */
200 float ewald_beta; /**< Ewald/PME parameter */
201 float sh_ewald; /**< Ewald/PME correction term substracted from the direct-space potential */
202 float sh_lj_ewald; /**< LJ-Ewald/PME correction term added to the correction potential */
203 float ewaldcoeff_lj; /**< LJ-Ewald/PME coefficient */
205 float rcoulomb_sq; /**< Coulomb cut-off squared */
207 float rvdw_sq; /**< VdW cut-off squared */
208 float rvdw_switch; /**< VdW switched cut-off */
209 float rlistOuter_sq; /**< Full, outer pair-list cut-off squared */
210 float rlistInner_sq; /**< Inner, dynamic pruned pair-list cut-off squared */
211 bool useDynamicPruning; /**< True if we use dynamic pair-list pruning */
213 shift_consts_t dispersion_shift; /**< VdW shift dispersion constants */
214 shift_consts_t repulsion_shift; /**< VdW shift repulsion constants */
215 switch_consts_t vdw_switch; /**< VdW switch constants */
217 /* LJ non-bonded parameters - accessed through texture memory */
218 cl_mem nbfp_climg2d; /**< nonbonded parameter table with C6/C12 pairs per atom type-pair, 2*ntype^2 elements */
219 cl_mem nbfp_comb_climg2d; /**< nonbonded parameter table per atom type, 2*ntype elements */
221 /* Ewald Coulomb force table data - accessed through texture memory */
222 float coulomb_tab_scale; /**< table scale/spacing */
223 cl_mem coulomb_tab_climg2d; /**< pointer to the table in the device memory */
227 * \brief Data structure shared between the OpenCL device code and OpenCL host code
229 * Must not contain OpenCL objects (buffers)
230 * TODO: review, improve */
231 typedef struct cl_nbparam_params
234 int eeltype; /**< type of electrostatics, takes values from #eelCu */
235 int vdwtype; /**< type of VdW impl., takes values from #evdwCu */
237 float epsfac; /**< charge multiplication factor */
238 float c_rf; /**< Reaction-field/plain cutoff electrostatics const. */
239 float two_k_rf; /**< Reaction-field electrostatics constant */
240 float ewald_beta; /**< Ewald/PME parameter */
241 float sh_ewald; /**< Ewald/PME correction term substracted from the direct-space potential */
242 float sh_lj_ewald; /**< LJ-Ewald/PME correction term added to the correction potential */
243 float ewaldcoeff_lj; /**< LJ-Ewald/PME coefficient */
245 float rcoulomb_sq; /**< Coulomb cut-off squared */
247 float rvdw_sq; /**< VdW cut-off squared */
248 float rvdw_switch; /**< VdW switched cut-off */
249 float rlistOuter_sq; /**< Full, outer pair-list cut-off squared */
250 float rlistInner_sq; /**< Inner, dynamic pruned pair-list cut-off squared */
252 shift_consts_t dispersion_shift; /**< VdW shift dispersion constants */
253 shift_consts_t repulsion_shift; /**< VdW shift repulsion constants */
254 switch_consts_t vdw_switch; /**< VdW switch constants */
256 /* Ewald Coulomb force table data - accessed through texture memory */
257 float coulomb_tab_scale; /**< table scale/spacing */
258 } cl_nbparam_params_t;
262 * \brief Pair list data.
264 typedef struct cl_plist
266 int na_c; /**< number of atoms per cluster */
268 int nsci; /**< size of sci, # of i clusters in the list */
269 int sci_nalloc; /**< allocation size of sci */
270 cl_mem sci; /**< list of i-cluster ("super-clusters").
271 It contains elements of type nbnxn_sci_t */
273 int ncj4; /**< total # of 4*j clusters */
274 int cj4_nalloc; /**< allocation size of cj4 */
275 cl_mem cj4; /**< 4*j cluster list, contains j cluster number and
276 index into the i cluster list.
277 It contains elements of type nbnxn_cj4_t */
278 int nimask; /**< # of 4*j clusters * # of warps */
279 int imask_nalloc; /**< allocation size of imask */
280 cl_mem imask; /**< imask for 2 warps for each 4*j cluster group */
281 cl_mem excl; /**< atom interaction bits
282 It contains elements of type nbnxn_excl_t */
283 int nexcl; /**< count for excl */
284 int excl_nalloc; /**< allocation size of excl */
286 /* parameter+variables for normal and rolling pruning */
287 bool haveFreshList; /**< true after search, indictes that initial pruning with outer prunning is needed */
288 int rollingPruningNumParts; /**< the number of parts/steps over which one cyle of roling pruning takes places */
289 int rollingPruningPart; /**< the next part to which the roling pruning needs to be applied */
294 * \brief Typedef of actual timer type.
296 typedef struct nbnxn_gpu_timers_t cl_timers_t;
299 * \brief Main data structure for OpenCL nonbonded force calculations.
301 struct gmx_nbnxn_ocl_t
303 const gmx_device_info_t *dev_info; /**< OpenCL device information */
304 struct gmx_device_runtime_data_t *dev_rundata; /**< OpenCL runtime data (context, kernels) */
306 /**< Pointers to non-bonded kernel functions
307 * organized similar with nb_kfunc_xxx arrays in nbnxn_ocl.cpp */
309 cl_kernel kernel_noener_noprune_ptr[eelOclNR][evdwOclNR];
310 cl_kernel kernel_ener_noprune_ptr[eelOclNR][evdwOclNR];
311 cl_kernel kernel_noener_prune_ptr[eelOclNR][evdwOclNR];
312 cl_kernel kernel_ener_prune_ptr[eelOclNR][evdwOclNR];
314 cl_kernel kernel_pruneonly[ePruneNR]; /**< prune kernels, ePruneKind defined the kernel kinds */
316 bool bPrefetchLjParam; /**< true if prefetching fg i-atom LJ parameters should be used in the kernels */
318 /**< auxiliary kernels implementing memset-like functions */
320 cl_kernel kernel_memset_f;
321 cl_kernel kernel_memset_f2;
322 cl_kernel kernel_memset_f3;
323 cl_kernel kernel_zero_e_fshift;
326 cl_bool bUseTwoStreams; /**< true if doing both local/non-local NB work on GPU */
327 cl_bool bNonLocalStreamActive; /**< true indicates that the nonlocal_done event was enqueued */
329 cl_atomdata_t *atdat; /**< atom data */
330 cl_nbparam_t *nbparam; /**< parameters required for the non-bonded calc. */
331 cl_plist_t *plist[2]; /**< pair-list data structures (local and non-local) */
332 cl_nb_staging_t nbst; /**< staging area where fshift/energies get downloaded */
334 cl_mem debug_buffer; /**< debug buffer */
336 cl_command_queue stream[2]; /**< local and non-local GPU queues */
338 /** events used for synchronization */
339 cl_event nonlocal_done; /**< event triggered when the non-local non-bonded kernel
340 is done (and the local transfer can proceed) */
341 cl_event misc_ops_and_local_H2D_done; /**< event triggered when the tasks issued in
342 the local stream that need to precede the
343 non-local force calculations are done
344 (e.g. f buffer 0-ing, local x/q H2D) */
346 cl_bool bDoTime; /**< True if event-based timing is enabled. */
347 cl_timers_t *timers; /**< OpenCL event-based timers. */
348 struct gmx_wallclock_gpu_nbnxn_t *timings; /**< Timing data. TODO: deprecate this and query timers for accumulated data instead */
355 #endif /* NBNXN_OPENCL_TYPES_H */