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38 #ifndef NBNXN_CUDA_TYPES_H
39 #define NBNXN_CUDA_TYPES_H
41 #include "types/nbnxn_pairlist.h"
42 #include "types/nbnxn_cuda_types_ext.h"
43 #include "../../gmxlib/cuda_tools/cudautils.cuh"
45 /* CUDA versions from 5.0 above support texture objects. */
46 #if CUDA_VERSION >= 5000
47 #define TEXOBJ_SUPPORTED
48 #else /* CUDA_VERSION */
49 /* This typedef allows us to define only one version of struct cu_nbparam */
50 typedef int cudaTextureObject_t;
51 #endif /* CUDA_VERSION */
57 /** Types of electrostatics implementations available in the CUDA non-bonded
58 * force kernels. These represent both the electrostatics types implemented
59 * by the kernels (cut-off, RF, and Ewald - a subset of what's defined in
60 * enums.h) as well as encode implementation details analytical/tabulated
61 * and single or twin cut-off (for Ewald kernels).
62 * Note that the cut-off and RF kernels have only analytical flavor and unlike
63 * in the CPU kernels, the tabulated kernels are ATM Ewald-only.
65 * The order of pointers to different electrostatic kernels defined in
66 * nbnxn_cuda.cu by the nb_default_kfunc_ptr array
67 * should match the order of enumerated types below. */
69 eelCuCUT, eelCuRF, eelCuEWALD_TAB, eelCuEWALD_TAB_TWIN, eelCuEWALD_ANA, eelCuEWALD_ANA_TWIN, eelCuNR
72 /* All structs prefixed with "cu_" hold data used in GPU calculations and
73 * are passed to the kernels, except cu_timers_t. */
74 typedef struct cu_plist cu_plist_t;
75 typedef struct cu_atomdata cu_atomdata_t;
76 typedef struct cu_nbparam cu_nbparam_t;
77 typedef struct cu_timers cu_timers_t;
78 typedef struct nb_staging nb_staging_t;
81 /** Staging area for temporary data. The energies get downloaded here first,
82 * before getting added to the CPU-side aggregate values.
86 float *e_lj; /**< LJ energy */
87 float *e_el; /**< electrostatic energy */
88 float3 *fshift; /**< shift forces */
91 /** Nonbonded atom data -- both inputs and outputs. */
94 int natoms; /**< number of atoms */
95 int natoms_local; /**< number of local atoms */
96 int nalloc; /**< allocation size for the atom data (xq, f) */
98 float4 *xq; /**< atom coordinates + charges, size natoms */
99 float3 *f; /**< force output array, size natoms */
100 /* TODO: try float2 for the energies */
101 float *e_lj, /**< LJ energy output, size 1 */
102 *e_el; /**< Electrostatics energy input, size 1 */
104 float3 *fshift; /**< shift forces */
106 int ntypes; /**< number of atom types */
107 int *atom_types; /**< atom type indices, size natoms */
109 float3 *shift_vec; /**< shifts */
110 bool bShiftVecUploaded; /**< true if the shift vector has been uploaded */
113 /** Parameters required for the CUDA nonbonded calculations. */
116 int eeltype; /**< type of electrostatics */
118 float epsfac; /**< charge multiplication factor */
119 float c_rf; /**< Reaction-field/plain cutoff electrostatics const. */
120 float two_k_rf; /**< Reaction-field electrostatics constant */
121 float ewald_beta; /**< Ewald/PME parameter */
122 float sh_ewald; /**< Ewald/PME correction term */
123 float rvdw_sq; /**< VdW cut-off */
124 float rcoulomb_sq; /**< Coulomb cut-off */
125 float rlist_sq; /**< pair-list cut-off */
126 float sh_invrc6; /**< LJ potential correction term */
128 /* Non-bonded parameters - accessed through texture memory */
129 float *nbfp; /**< nonbonded parameter table with C6/C12 pairs */
130 cudaTextureObject_t nbfp_texobj; /**< texture object bound to nbfp */
132 /* Ewald Coulomb force table data - accessed through texture memory */
133 int coulomb_tab_size; /**< table size (s.t. it fits in texture cache) */
134 float coulomb_tab_scale; /**< table scale/spacing */
135 float *coulomb_tab; /**< pointer to the table in the device memory */
136 cudaTextureObject_t coulomb_tab_texobj; /**< texture object bound to coulomb_tab */
139 /** Pair list data */
142 int na_c; /**< number of atoms per cluster */
144 int nsci; /**< size of sci, # of i clusters in the list */
145 int sci_nalloc; /**< allocation size of sci */
146 nbnxn_sci_t *sci; /**< list of i-cluster ("super-clusters") */
148 int ncj4; /**< total # of 4*j clusters */
149 int cj4_nalloc; /**< allocation size of cj4 */
150 nbnxn_cj4_t *cj4; /**< 4*j cluster list, contains j cluster number
151 and index into the i cluster list */
152 nbnxn_excl_t *excl; /**< atom interaction bits */
153 int nexcl; /**< count for excl */
154 int excl_nalloc; /**< allocation size of excl */
156 bool bDoPrune; /**< true if pair-list pruning needs to be
157 done during the current step */
160 /** CUDA events used for timing GPU kernels and H2D/D2H transfers.
161 * The two-sized arrays hold the local and non-local values and should always
162 * be indexed with eintLocal/eintNonlocal.
166 cudaEvent_t start_atdat; /**< start event for atom data transfer (every PS step) */
167 cudaEvent_t stop_atdat; /**< stop event for atom data transfer (every PS step) */
168 cudaEvent_t start_nb_h2d[2]; /**< start events for x/q H2D transfers (l/nl, every step) */
169 cudaEvent_t stop_nb_h2d[2]; /**< stop events for x/q H2D transfers (l/nl, every step) */
170 cudaEvent_t start_nb_d2h[2]; /**< start events for f D2H transfer (l/nl, every step) */
171 cudaEvent_t stop_nb_d2h[2]; /**< stop events for f D2H transfer (l/nl, every step) */
172 cudaEvent_t start_pl_h2d[2]; /**< start events for pair-list H2D transfers (l/nl, every PS step) */
173 cudaEvent_t stop_pl_h2d[2]; /**< start events for pair-list H2D transfers (l/nl, every PS step) */
174 cudaEvent_t start_nb_k[2]; /**< start event for non-bonded kernels (l/nl, every step) */
175 cudaEvent_t stop_nb_k[2]; /**< stop event non-bonded kernels (l/nl, every step) */
178 /** Main data structure for CUDA nonbonded force calculations. */
181 cuda_dev_info_t *dev_info; /**< CUDA device information */
182 bool bUseTwoStreams; /**< true if doing both local/non-local NB work on GPU */
183 bool bUseStreamSync; /**< true if the standard cudaStreamSynchronize is used
184 and not memory polling-based waiting */
185 cu_atomdata_t *atdat; /**< atom data */
186 cu_nbparam_t *nbparam; /**< parameters required for the non-bonded calc. */
187 cu_plist_t *plist[2]; /**< pair-list data structures (local and non-local) */
188 nb_staging_t nbst; /**< staging area where fshift/energies get downloaded */
190 cudaStream_t stream[2]; /**< local and non-local GPU streams */
192 /** events used for synchronization */
193 cudaEvent_t nonlocal_done; /**< event triggered when the non-local non-bonded kernel
194 is done (and the local transfer can proceed) */
195 cudaEvent_t misc_ops_done; /**< event triggered when the operations that precede the
196 main force calculations are done (e.g. buffer 0-ing) */
198 /* NOTE: With current CUDA versions (<=5.0) timing doesn't work with multiple
199 * concurrent streams, so we won't time if both l/nl work is done on GPUs.
200 * Timer init/uninit is still done even with timing off so only the condition
201 * setting bDoTime needs to be change if this CUDA "feature" gets fixed. */
202 bool bDoTime; /**< True if event-based timing is enabled. */
203 cu_timers_t *timers; /**< CUDA event-based timers. */
204 wallclock_gpu_t *timings; /**< Timing data. */
211 #endif /* NBNXN_CUDA_TYPES_H */