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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"
46 /* CUDA versions from 5.0 above support texture objects. */
47 #if CUDA_VERSION >= 5000
48 #define TEXOBJ_SUPPORTED
49 #else /* CUDA_VERSION */
50 /* This typedef allows us to define only one version of struct cu_nbparam */
51 typedef int cudaTextureObject_t;
52 #endif /* CUDA_VERSION */
58 /*! Types of electrostatics implementations available in the CUDA non-bonded
59 * force kernels. These represent both the electrostatics types implemented
60 * by the kernels (cut-off, RF, and Ewald - a subset of what's defined in
61 * enums.h) as well as encode implementation details analytical/tabulated
62 * and single or twin cut-off (for Ewald kernels).
63 * Note that the cut-off and RF kernels have only analytical flavor and unlike
64 * in the CPU kernels, the tabulated kernels are ATM Ewald-only.
66 * The order of pointers to different electrostatic kernels defined in
67 * nbnxn_cuda.cu by the nb_default_kfunc_ptr and nb_legacy_kfunc_ptr arrays
68 * should match the order of enumerated types below. */
70 eelCuCUT, eelCuRF, eelCuEWALD_TAB, eelCuEWALD_TAB_TWIN, eelCuEWALD_ANA, eelCuEWALD_ANA_TWIN, eelCuNR
73 /*! Kernel flavors with different set of optimizations: default for CUDA <=v4.1
74 * compilers and legacy for earlier, 3.2 and 4.0 CUDA compilers. */
76 eNbnxnCuKDefault, eNbnxnCuKLegacy, eNbnxnCuKNR
79 #define NBNXN_KVER_OLD(k) (k == eNbnxnCuKOld)
80 #define NBNXN_KVER_LEGACY(k) (k == eNbnxnCuKLegacy)
81 #define NBNXN_KVER_DEFAULT(k) (k == eNbnxnCuKDefault)
83 /*! Non-bonded kernel versions. */
85 /* All structs prefixed with "cu_" hold data used in GPU calculations and
86 * are passed to the kernels, except cu_timers_t. */
87 typedef struct cu_plist cu_plist_t;
88 typedef struct cu_atomdata cu_atomdata_t;
89 typedef struct cu_nbparam cu_nbparam_t;
90 typedef struct cu_timers cu_timers_t;
91 typedef struct nb_staging nb_staging_t;
94 /*! Staging area for temporary data. The energies get downloaded here first,
95 * before getting added to the CPU-side aggregate values.
99 float *e_lj; /* LJ energy */
100 float *e_el; /* electrostatic energy */
101 float3 *fshift; /* shift forces */
104 /*! Nonbonded atom data -- both inputs and outputs. */
107 int natoms; /* number of atoms */
108 int natoms_local; /* number of local atoms */
109 int nalloc; /* allocation size for the atom data (xq, f) */
111 float4 *xq; /* atom coordinates + charges, size natoms */
112 float3 *f; /* force output array, size natoms */
113 /* TODO: try float2 for the energies */
114 float *e_lj, /* LJ energy output, size 1 */
115 *e_el; /* Electrostatics energy input, size 1 */
117 float3 *fshift; /* shift forces */
119 int ntypes; /* number of atom types */
120 int *atom_types; /* atom type indices, size natoms */
122 float3 *shift_vec; /* shifts */
123 bool bShiftVecUploaded; /* true if the shift vector has been uploaded */
126 /*! Parameters required for the CUDA nonbonded calculations. */
129 int eeltype; /* type of electrostatics */
131 float epsfac; /* charge multiplication factor */
132 float c_rf, two_k_rf; /* Reaction-Field constants */
133 float ewald_beta; /* Ewald/PME parameter */
134 float sh_ewald; /* Ewald/PME correction term */
135 float rvdw_sq; /* VdW cut-off */
136 float rcoulomb_sq; /* Coulomb cut-off */
137 float rlist_sq; /* pair-list cut-off */
138 float sh_invrc6; /* LJ potential correction term */
140 /* Non-bonded parameters - accessed through texture memory */
141 float *nbfp; /* nonbonded parameter table with C6/C12 pairs */
142 cudaTextureObject_t nbfp_texobj; /* texture object bound to nbfp */
144 /* Ewald Coulomb force table data - accessed through texture memory */
145 int coulomb_tab_size;
146 float coulomb_tab_scale;
148 cudaTextureObject_t coulomb_tab_texobj; /* texture object bound to coulomb_tab */
151 /*! Pair list data */
154 int na_c; /* number of atoms per cluster */
156 int nsci; /* size of sci, # of i clusters in the list */
157 int sci_nalloc; /* allocation size of sci */
158 nbnxn_sci_t *sci; /* list of i-cluster ("super-clusters") */
160 int ncj4; /* total # of 4*j clusters */
161 int cj4_nalloc; /* allocation size of cj4 */
162 nbnxn_cj4_t *cj4; /* 4*j cluster list, contains j cluster number
163 and index into the i cluster list */
164 nbnxn_excl_t *excl; /* atom interaction bits */
165 int nexcl; /* count for excl */
166 int excl_nalloc; /* allocation size of excl */
168 bool bDoPrune; /* true if pair-list pruning needs to be
169 done during the current step */
172 /* CUDA events used for timing GPU kernels and H2D/D2H transfers.
173 * The two-sized arrays hold the local and non-local values and should always
174 * be indexed with eintLocal/eintNonlocal.
178 cudaEvent_t start_atdat, stop_atdat; /* atom data transfer (every PS step) */
179 cudaEvent_t start_nb_h2d[2], stop_nb_h2d[2]; /* x/q H2D transfer (every step) */
180 cudaEvent_t start_nb_d2h[2], stop_nb_d2h[2]; /* f D2H transfer (every step) */
181 cudaEvent_t start_pl_h2d[2], stop_pl_h2d[2]; /* pair-list H2D transfer (every PS step) */
182 cudaEvent_t start_nb_k[2], stop_nb_k[2]; /* non-bonded kernels (every step) */
185 /* Main data structure for CUDA nonbonded force calculations. */
188 cuda_dev_info_t *dev_info; /* CUDA device information */
189 int kernel_ver; /* The version of the kernel to be executed on the
190 device in use, possible values: eNbnxnCuK* */
191 bool bUseTwoStreams; /* true if doing both local/non-local NB work on GPU */
192 bool bUseStreamSync; /* true if the standard cudaStreamSynchronize is used
193 and not memory polling-based waiting */
194 cu_atomdata_t *atdat; /* atom data */
195 cu_nbparam_t *nbparam; /* parameters required for the non-bonded calc. */
196 cu_plist_t *plist[2]; /* pair-list data structures (local and non-local) */
197 nb_staging_t nbst; /* staging area where fshift/energies get downloaded */
199 cudaStream_t stream[2]; /* local and non-local GPU streams */
201 /* events used for synchronization */
202 cudaEvent_t nonlocal_done, misc_ops_done;
204 /* NOTE: With current CUDA versions (<=5.0) timing doesn't work with multiple
205 * concurrent streams, so we won't time if both l/nl work is done on GPUs.
206 * Timer init/uninit is still done even with timing off so only the condition
207 * setting bDoTime needs to be change if this CUDA "feature" gets fixed. */
208 bool bDoTime; /* True if event-based timing is enabled. */
209 cu_timers_t *timers; /* CUDA event-based timers. */
210 wallclock_gpu_t *timings; /* Timing data. */
217 #endif /* NBNXN_CUDA_TYPES_H */