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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/gputraits.cuh"
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/timing/gpu_timing.h"
58 #include "gromacs/utility/enumerationhelpers.h"
60 /*! \brief Macro definining default for the prune kernel's j4 processing concurrency.
62 * The GMX_NBNXN_PRUNE_KERNEL_J4_CONCURRENCY macro allows compile-time override.
64 #ifndef GMX_NBNXN_PRUNE_KERNEL_J4_CONCURRENCY
65 #define GMX_NBNXN_PRUNE_KERNEL_J4_CONCURRENCY 4
67 /*! \brief Default for the prune kernel's j4 processing concurrency.
69 * Initialized using the #GMX_NBNXN_PRUNE_KERNEL_J4_CONCURRENCY macro which allows compile-time override.
71 const int c_cudaPruneKernelJ4Concurrency = GMX_NBNXN_PRUNE_KERNEL_J4_CONCURRENCY;
73 /* TODO: consider moving this to kernel_utils */
74 /* Convenience defines */
75 /*! \brief number of clusters per supercluster. */
76 static const int c_numClPerSupercl = c_nbnxnGpuNumClusterPerSupercluster;
77 /*! \brief cluster size = number of atoms per cluster. */
78 static const int c_clSize = c_nbnxnGpuClusterSize;
80 /*! \brief Electrostatic CUDA kernel flavors.
82 * Types of electrostatics implementations available in the CUDA non-bonded
83 * force kernels. These represent both the electrostatics types implemented
84 * by the kernels (cut-off, RF, and Ewald - a subset of what's defined in
85 * enums.h) as well as encode implementation details analytical/tabulated
86 * and single or twin cut-off (for Ewald kernels).
87 * Note that the cut-off and RF kernels have only analytical flavor and unlike
88 * in the CPU kernels, the tabulated kernels are ATM Ewald-only.
90 * The row-order of pointers to different electrostatic kernels defined in
91 * nbnxn_cuda.cu by the nb_*_kfunc_ptr function pointer table
92 * should match the order of enumerated types below.
95 eelCuCUT, eelCuRF, eelCuEWALD_TAB, eelCuEWALD_TAB_TWIN, eelCuEWALD_ANA, eelCuEWALD_ANA_TWIN, eelCuNR
98 /*! \brief VdW CUDA kernel flavors.
100 * The enumerates values correspond to the LJ implementations in the CUDA non-bonded
103 * The column-order of pointers to different electrostatic kernels defined in
104 * nbnxn_cuda.cu by the nb_*_kfunc_ptr function pointer table
105 * should match the order of enumerated types below.
108 evdwCuCUT, evdwCuCUTCOMBGEOM, evdwCuCUTCOMBLB, evdwCuFSWITCH, evdwCuPSWITCH, evdwCuEWALDGEOM, evdwCuEWALDLB, evdwCuNR
111 /* All structs prefixed with "cu_" hold data used in GPU calculations and
112 * are passed to the kernels, except cu_timers_t. */
114 typedef struct cu_atomdata cu_atomdata_t;
115 typedef struct cu_nbparam cu_nbparam_t;
116 typedef struct nb_staging nb_staging_t;
121 * \brief Staging area for temporary data downloaded from the GPU.
123 * The energies/shift forces get downloaded here first, before getting added
124 * to the CPU-side aggregate values.
128 float *e_lj; /**< LJ energy */
129 float *e_el; /**< electrostatic energy */
130 float3 *fshift; /**< shift forces */
134 * \brief Nonbonded atom data - both inputs and outputs.
138 int natoms; /**< number of atoms */
139 int natoms_local; /**< number of local atoms */
140 int nalloc; /**< allocation size for the atom data (xq, f) */
142 float4 *xq; /**< atom coordinates + charges, size natoms */
143 float3 *f; /**< force output array, size natoms */
145 float *e_lj; /**< LJ energy output, size 1 */
146 float *e_el; /**< Electrostatics energy input, size 1 */
148 float3 *fshift; /**< shift forces */
150 int ntypes; /**< number of atom types */
151 int *atom_types; /**< atom type indices, size natoms */
152 float2 *lj_comb; /**< sqrt(c6),sqrt(c12) size natoms */
154 float3 *shift_vec; /**< shifts */
155 bool bShiftVecUploaded; /**< true if the shift vector has been uploaded */
159 * \brief Parameters required for the CUDA nonbonded calculations.
164 int eeltype; /**< type of electrostatics, takes values from #eelCu */
165 int vdwtype; /**< type of VdW impl., takes values from #evdwCu */
167 float epsfac; /**< charge multiplication factor */
168 float c_rf; /**< Reaction-field/plain cutoff electrostatics const. */
169 float two_k_rf; /**< Reaction-field electrostatics constant */
170 float ewald_beta; /**< Ewald/PME parameter */
171 float sh_ewald; /**< Ewald/PME correction term substracted from the direct-space potential */
172 float sh_lj_ewald; /**< LJ-Ewald/PME correction term added to the correction potential */
173 float ewaldcoeff_lj; /**< LJ-Ewald/PME coefficient */
175 float rcoulomb_sq; /**< Coulomb cut-off squared */
177 float rvdw_sq; /**< VdW cut-off squared */
178 float rvdw_switch; /**< VdW switched cut-off */
179 float rlistOuter_sq; /**< Full, outer pair-list cut-off squared */
180 float rlistInner_sq; /**< Inner, dynamic pruned pair-list cut-off squared */
181 bool useDynamicPruning; /**< True if we use dynamic pair-list pruning */
183 shift_consts_t dispersion_shift; /**< VdW shift dispersion constants */
184 shift_consts_t repulsion_shift; /**< VdW shift repulsion constants */
185 switch_consts_t vdw_switch; /**< VdW switch constants */
187 /* LJ non-bonded parameters - accessed through texture memory */
188 float *nbfp; /**< nonbonded parameter table with C6/C12 pairs per atom type-pair, 2*ntype^2 elements */
189 cudaTextureObject_t nbfp_texobj; /**< texture object bound to nbfp */
190 float *nbfp_comb; /**< nonbonded parameter table per atom type, 2*ntype elements */
191 cudaTextureObject_t nbfp_comb_texobj; /**< texture object bound to nbfp_texobj */
193 /* Ewald Coulomb force table data - accessed through texture memory */
194 float coulomb_tab_scale; /**< table scale/spacing */
195 float *coulomb_tab; /**< pointer to the table in the device memory */
196 cudaTextureObject_t coulomb_tab_texobj; /**< texture object bound to coulomb_tab */
200 * \brief Pair list data.
202 using cu_plist_t = Nbnxm::gpu_plist;
205 * \brief Typedef of actual timer type.
207 typedef struct Nbnxm::gpu_timers_t cu_timers_t;
210 * \brief Main data structure for CUDA nonbonded force calculations.
212 struct gmx_nbnxn_cuda_t
214 //! CUDA device information
215 const gmx_device_info_t *dev_info;
216 //! true if doing both local/non-local NB work on GPU
219 cu_atomdata_t *atdat;
220 //! coordinates in rvec format
224 //! number of atoms allocated in device buffer
226 //! force in rvec format
228 //! number of atoms in force buffer
230 //! number of atoms allocated in force buffer
232 //! f buf ops cell index mapping
234 //! number of indices in cell buffer
236 //! number of indices allocated in cell buffer
238 //! array of atom indices
240 //! size of atom indices
242 //! size of atom indices allocated in device buffer
243 int atomIndicesSize_alloc;
244 //! x buf ops num of atoms
246 //! number of elements in cxy_na
248 //! number of elements allocated allocated in device buffer
250 //! x buf ops cell index mapping
252 //! number of elements in cxy_ind
254 //! number of elements allocated allocated in device buffer
256 //! parameters required for the non-bonded calc.
257 cu_nbparam_t *nbparam;
258 //! pair-list data structures (local and non-local)
259 gmx::EnumerationArray<Nbnxm::InteractionLocality, cu_plist_t *> plist;
260 //! staging area where fshift/energies get downloaded
262 //! local and non-local GPU streams
263 gmx::EnumerationArray<Nbnxm::InteractionLocality, cudaStream_t> stream;
265 /** events used for synchronization */
266 cudaEvent_t nonlocal_done; /**< event triggered when the non-local non-bonded kernel
267 is done (and the local transfer can proceed) */
268 cudaEvent_t misc_ops_and_local_H2D_done; /**< event triggered when the tasks issued in
269 the local stream that need to precede the
270 non-local force or buffer operation calculations are done
271 (e.g. f buffer 0-ing, local x/q H2D, buffer op
272 initialization in local stream that is required also
273 by nonlocal stream ) */
275 //! True if there has been local/nonlocal GPU work, either bonded or nonbonded, scheduled
276 // to be executed in the current domain. As long as bonded work is not split up into
277 // local/nonlocal, if there is bonded GPU work, both flags will be true.
278 gmx::EnumerationArray<Nbnxm::InteractionLocality, bool> haveWork;
281 /* NOTE: With current CUDA versions (<=5.0) timing doesn't work with multiple
282 * concurrent streams, so we won't time if both l/nl work is done on GPUs.
283 * Timer init/uninit is still done even with timing off so only the condition
284 * setting bDoTime needs to be change if this CUDA "feature" gets fixed. */
285 //! True if event-based timing is enabled.
287 //! CUDA event-based timers.
289 //! Timing data. TODO: deprecate this and query timers for accumulated data instead
290 gmx_wallclock_gpu_nbnxn_t *timings;
293 #endif /* NBNXN_CUDA_TYPES_H */