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39 #ifndef NBNXN_CUDA_TYPES_H
40 #define NBNXN_CUDA_TYPES_H
42 #include "types/nbnxn_pairlist.h"
43 #include "types/nbnxn_cuda_types_ext.h"
44 #include "../../gmxlib/cuda_tools/cudautils.cuh"
50 /*! Types of electrostatics available in the CUDA nonbonded force kernels. */
52 eelCuEWALD, eelCuEWALD_TWIN, eelCuRF, eelCuCUT, eelCuNR
56 eNbnxnCuKDefault, eNbnxnCuKLegacy, eNbnxnCuKOld, eNbnxnCuKNR
59 #define NBNXN_KVER_OLD(k) (k == eNbnxnCuKOld)
60 #define NBNXN_KVER_LEGACY(k) (k == eNbnxnCuKLegacy)
61 #define NBNXN_KVER_DEFAULT(k) (k == eNbnxnCuKDefault)
63 /*! Non-bonded kernel versions. */
65 /* All structs prefixed with "cu_" hold data used in GPU calculations and
66 * are passed to the kernels, except cu_timers_t. */
67 typedef struct cu_plist cu_plist_t;
68 typedef struct cu_atomdata cu_atomdata_t;
69 typedef struct cu_nbparam cu_nbparam_t;
70 typedef struct cu_timers cu_timers_t;
71 typedef struct nb_staging nb_staging_t;
74 /*! Staging area for temporary data. The energies get downloaded here first,
75 * before getting added to the CPU-side aggregate values.
79 float *e_lj; /* LJ energy */
80 float *e_el; /* electrostatic energy */
81 float3 *fshift; /* shift forces */
84 /*! Nonbonded atom data -- both inputs and outputs. */
87 int natoms; /* number of atoms */
88 int natoms_local; /* number of local atoms */
89 int nalloc; /* allocation size for the atom data (xq, f) */
91 float4 *xq; /* atom coordinates + charges, size natoms */
92 float3 *f; /* force output array, size natoms */
93 /* TODO: try float2 for the energies */
94 float *e_lj, /* LJ energy output, size 1 */
95 *e_el; /* Electrostatics energy input, size 1 */
97 float3 *fshift; /* shift forces */
99 int ntypes; /* number of atom types */
100 int *atom_types; /* atom type indices, size natoms */
102 float3 *shift_vec; /* shifts */
103 bool bShiftVecUploaded; /* true if the shift vector has been uploaded */
106 /*! Parameters required for the CUDA nonbonded calculations. */
109 int eeltype; /* type of electrostatics */
111 float epsfac; /* charge multiplication factor */
112 float c_rf, two_k_rf; /* Reaction-Field constants */
113 float ewald_beta; /* Ewald/PME parameter */
114 float sh_ewald; /* Ewald/PME correction term */
115 float rvdw_sq; /* VdW cut-off */
116 float rcoulomb_sq; /* Coulomb cut-off */
117 float rlist_sq; /* pair-list cut-off */
118 float sh_invrc6; /* LJ potential correction term */
120 float *nbfp; /* nonbonded parameter table with C6/C12 pairs */
122 /* Ewald Coulomb force table */
123 int coulomb_tab_size;
124 float coulomb_tab_scale;
128 /*! Pair list data */
131 int na_c; /* number of atoms per cluster */
133 int nsci; /* size of sci, # of i clusters in the list */
134 int sci_nalloc; /* allocation size of sci */
135 nbnxn_sci_t *sci; /* list of i-cluster ("super-clusters") */
137 int ncj4; /* total # of 4*j clusters */
138 int cj4_nalloc; /* allocation size of cj4 */
139 nbnxn_cj4_t *cj4; /* 4*j cluster list, contains j cluster number
140 and index into the i cluster list */
141 nbnxn_excl_t *excl; /* atom interaction bits */
142 int nexcl; /* count for excl */
143 int excl_nalloc; /* allocation size of excl */
145 bool bDoPrune; /* true if pair-list pruning needs to be
146 done during the current step */
149 /* CUDA events used for timing GPU kernels and H2D/D2H transfers.
150 * The two-sized arrays hold the local and non-local values and should always
151 * be indexed with eintLocal/eintNonlocal.
155 cudaEvent_t start_atdat, stop_atdat; /* atom data transfer (every PS step) */
156 cudaEvent_t start_nb_h2d[2], stop_nb_h2d[2]; /* x/q H2D transfer (every step) */
157 cudaEvent_t start_nb_d2h[2], stop_nb_d2h[2]; /* f D2H transfer (every step) */
158 cudaEvent_t start_pl_h2d[2], stop_pl_h2d[2]; /* pair-list H2D transfer (every PS step) */
159 cudaEvent_t start_nb_k[2], stop_nb_k[2]; /* non-bonded kernels (every step) */
162 /* Main data structure for CUDA nonbonded force calculations. */
165 cuda_dev_info_t *dev_info; /* CUDA device information */
166 int kernel_ver; /* The version of the kernel to be executed on the
167 device in use, possible values: eNbnxnCuK* */
168 bool bUseTwoStreams; /* true if doing both local/non-local NB work on GPU */
169 bool bUseStreamSync; /* true if the standard cudaStreamSynchronize is used
170 and not memory polling-based waiting */
171 cu_atomdata_t *atdat; /* atom data */
172 cu_nbparam_t *nbparam; /* parameters required for the non-bonded calc. */
173 cu_plist_t *plist[2]; /* pair-list data structures (local and non-local) */
174 nb_staging_t nbst; /* staging area where fshift/energies get downloaded */
176 cudaStream_t stream[2]; /* local and non-local GPU streams */
178 /* events used for synchronization */
179 cudaEvent_t nonlocal_done, misc_ops_done;
181 /* NOTE: With current CUDA versions (<=5.0) timing doesn't work with multiple
182 * concurrent streams, so we won't time if both l/nl work is done on GPUs.
183 * Timer init/uninit is still done even with timing off so only the condition
184 * setting bDoTime needs to be change if this CUDA "feature" gets fixed. */
185 bool bDoTime; /* True if event-based timing is enabled. */
186 cu_timers_t *timers; /* CUDA event-based timers. */
187 wallclock_gpu_t *timings; /* Timing data. */
194 #endif /* NBNXN_CUDA_TYPES_H */