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36 #ifndef _nbnxn_internal_h
37 #define _nbnxn_internal_h
41 #include "gmx_cyclecounter.h"
44 /* The include below sets the SIMD instruction type (precision+width)
45 * for all nbnxn SIMD search and non-bonded kernel code.
47 #ifdef GMX_NBNXN_HALF_WIDTH_SIMD
48 #define GMX_USE_HALF_WIDTH_SIMD_HERE
50 #include "gmx_simd_macros.h"
59 /* Use 4-way SIMD for, always, single precision bounding box calculations */
60 #define NBNXN_SEARCH_BB_SSE
65 /* Memory alignment in bytes as required by SIMD aligned loads/stores */
66 #define NBNXN_MEM_ALIGN (GMX_SIMD_WIDTH_HERE*sizeof(real))
68 /* No alignment required, but set it so we can call the same routines */
69 #define NBNXN_MEM_ALIGN 32
73 /* Pair search box lower and upper corner in x,y,z.
74 * Store this in 4 iso 3 reals, which is useful with SSE.
75 * To avoid complicating the code we also use 4 without SSE.
78 /* Pair search box lower and upper bound in z only. */
80 /* Pair search box lower and upper corner x,y,z indices, entry 3 is unused */
85 /* Bounding box for a nbnxn atom cluster */
87 float lower[NNBSBB_C];
88 float upper[NNBSBB_C];
92 /* A pair-search grid struct for one domain decomposition zone */
94 rvec c0; /* The lower corner of the (local) grid */
95 rvec c1; /* The upper corner of the (local) grid */
96 real atom_density; /* The atom number density for the local grid */
98 gmx_bool bSimple; /* Is this grid simple or super/sub */
99 int na_c; /* Number of atoms per cluster */
100 int na_cj; /* Number of atoms for list j-clusters */
101 int na_sc; /* Number of atoms per super-cluster */
102 int na_c_2log; /* 2log of na_c */
104 int ncx; /* Number of (super-)cells along x */
105 int ncy; /* Number of (super-)cells along y */
106 int nc; /* Total number of (super-)cells */
108 real sx; /* x-size of a (super-)cell */
109 real sy; /* y-size of a (super-)cell */
110 real inv_sx; /* 1/sx */
111 real inv_sy; /* 1/sy */
113 int cell0; /* Index in nbs->cell corresponding to cell 0 */
115 int *cxy_na; /* The number of atoms for each column in x,y */
116 int *cxy_ind; /* Grid (super)cell index, offset from cell0 */
117 int cxy_nalloc; /* Allocation size for cxy_na and cxy_ind */
119 int *nsubc; /* The number of sub cells for each super cell */
120 float *bbcz; /* Bounding boxes in z for the super cells */
121 nbnxn_bb_t *bb; /* 3D bounding boxes for the sub cells */
122 nbnxn_bb_t *bbj; /* 3D j-b.boxes for SSE-double or AVX-single */
123 float *pbb; /* 3D b. boxes in xxxx format per super cell */
124 int *flags; /* Flag for the super cells */
125 int nc_nalloc; /* Allocation size for the pointers above */
127 float *bbcz_simple; /* bbcz for simple grid converted from super */
128 nbnxn_bb_t *bb_simple; /* bb for simple grid converted from super */
129 int *flags_simple; /* flags for simple grid converted from super */
130 int nc_nalloc_simple; /* Allocation size for the pointers above */
132 int nsubc_tot; /* Total number of subcell, used for printing */
135 #ifdef GMX_NBNXN_SIMD
137 typedef struct nbnxn_x_ci_simd_4xn {
138 /* The i-cluster coordinates for simple search */
139 gmx_mm_pr ix_SSE0, iy_SSE0, iz_SSE0;
140 gmx_mm_pr ix_SSE1, iy_SSE1, iz_SSE1;
141 gmx_mm_pr ix_SSE2, iy_SSE2, iz_SSE2;
142 gmx_mm_pr ix_SSE3, iy_SSE3, iz_SSE3;
143 } nbnxn_x_ci_simd_4xn_t;
145 typedef struct nbnxn_x_ci_simd_2xnn {
146 /* The i-cluster coordinates for simple search */
147 gmx_mm_pr ix_SSE0, iy_SSE0, iz_SSE0;
148 gmx_mm_pr ix_SSE2, iy_SSE2, iz_SSE2;
149 } nbnxn_x_ci_simd_2xnn_t;
153 /* Working data for the actual i-supercell during pair search */
154 typedef struct nbnxn_list_work {
155 gmx_cache_protect_t cp0; /* Protect cache between threads */
157 nbnxn_bb_t *bb_ci; /* The bounding boxes, pbc shifted, for each cluster */
158 float *pbb_ci; /* As bb_ci, but in xxxx packed format */
159 real *x_ci; /* The coordinates, pbc shifted, for each atom */
160 #ifdef GMX_NBNXN_SIMD
161 nbnxn_x_ci_simd_4xn_t *x_ci_simd_4xn;
162 nbnxn_x_ci_simd_2xnn_t *x_ci_simd_2xnn;
164 int cj_ind; /* The current cj_ind index for the current list */
165 int cj4_init; /* The first unitialized cj4 block */
167 float *d2; /* Bounding box distance work array */
169 nbnxn_cj_t *cj; /* The j-cell list */
170 int cj_nalloc; /* Allocation size of cj */
172 int ncj_noq; /* Nr. of cluster pairs without Coul for flop count */
173 int ncj_hlj; /* Nr. of cluster pairs with 1/2 LJ for flop count */
175 int *sort; /* Sort index */
176 int sort_nalloc; /* Allocation size of sort */
178 nbnxn_sci_t *sci_sort; /* Second sci array, for sorting */
179 int sci_sort_nalloc; /* Allocation size of sci_sort */
181 gmx_cache_protect_t cp1; /* Protect cache between threads */
184 /* Function type for setting the i-atom coordinate working data */
186 gmx_icell_set_x_t (int ci,
187 real shx, real shy, real shz,
189 int stride, const real *x,
190 nbnxn_list_work_t *work);
192 static gmx_icell_set_x_t icell_set_x_simple;
193 #ifdef GMX_NBNXN_SIMD
194 static gmx_icell_set_x_t icell_set_x_simple_simd_4xn;
195 static gmx_icell_set_x_t icell_set_x_simple_simd_2xnn;
197 static gmx_icell_set_x_t icell_set_x_supersub;
198 #ifdef NBNXN_SEARCH_SSE
199 static gmx_icell_set_x_t icell_set_x_supersub_sse8;
202 /* Local cycle count struct for profiling */
209 /* Local cycle count enum for profiling */
211 enbsCCgrid, enbsCCsearch, enbsCCcombine, enbsCCreducef, enbsCCnr
214 /* Thread-local work struct, contains part of nbnxn_grid_t */
216 gmx_cache_protect_t cp0;
222 int sort_work_nalloc;
224 nbnxn_buffer_flags_t buffer_flags; /* Flags for force buffer access */
226 int ndistc; /* Number of distance checks for flop counting */
228 nbnxn_cycle_t cc[enbsCCnr];
230 gmx_cache_protect_t cp1;
231 } nbnxn_search_work_t;
233 /* Main pair-search struct, contains the grid(s), not the pair-list(s) */
234 typedef struct nbnxn_search {
235 int ePBC; /* PBC type enum */
236 matrix box; /* The periodic unit-cell */
238 gmx_bool DomDec; /* Are we doing domain decomposition? */
239 ivec dd_dim; /* Are we doing DD in x,y,z? */
240 gmx_domdec_zones_t *zones; /* The domain decomposition zones */
242 int ngrid; /* The number of grids, equal to #DD-zones */
243 nbnxn_grid_t *grid; /* Array of grids, size ngrid */
244 int *cell; /* Actual allocated cell array for all grids */
245 int cell_nalloc; /* Allocation size of cell */
246 int *a; /* Atom index for grid, the inverse of cell */
247 int a_nalloc; /* Allocation size of a */
249 int natoms_local; /* The local atoms run from 0 to natoms_local */
250 int natoms_nonlocal; /* The non-local atoms run from natoms_local
251 * to natoms_nonlocal */
253 gmx_bool print_cycles;
255 nbnxn_cycle_t cc[enbsCCnr];
257 gmx_icell_set_x_t *icell_set_x; /* Function for setting i-coords */
259 int nthread_max; /* Maximum number of threads for pair-search */
260 nbnxn_search_work_t *work; /* Work array, size nthread_max */
264 static void nbs_cycle_start(nbnxn_cycle_t *cc)
266 cc->start = gmx_cycles_read();
269 static void nbs_cycle_stop(nbnxn_cycle_t *cc)
271 cc->c += gmx_cycles_read() - cc->start;