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36 #ifndef _nbnxn_internal_h
37 #define _nbnxn_internal_h
41 #include "gmx_cyclecounter.h"
49 #define NBNXN_SEARCH_SSE
53 /* A pair-search grid struct for one domain decomposition zone */
55 rvec c0; /* The lower corner of the (local) grid */
56 rvec c1; /* The upper corner of the (local) grid */
57 real atom_density; /* The atom number density for the local grid */
59 gmx_bool bSimple; /* Is this grid simple or super/sub */
60 int na_c; /* Number of atoms per cluster */
61 int na_cj; /* Number of atoms for list j-clusters */
62 int na_sc; /* Number of atoms per super-cluster */
63 int na_c_2log; /* 2log of na_c */
65 int ncx; /* Number of (super-)cells along x */
66 int ncy; /* Number of (super-)cells along y */
67 int nc; /* Total number of (super-)cells */
69 real sx; /* x-size of a (super-)cell */
70 real sy; /* y-size of a (super-)cell */
71 real inv_sx; /* 1/sx */
72 real inv_sy; /* 1/sy */
74 int cell0; /* Index in nbs->cell corresponding to cell 0 */
76 int *cxy_na; /* The number of atoms for each column in x,y */
77 int *cxy_ind; /* Grid (super)cell index, offset from cell0 */
78 int cxy_nalloc; /* Allocation size for cxy_na and cxy_ind */
80 int *nsubc; /* The number of sub cells for each super cell */
81 float *bbcz; /* Bounding boxes in z for the super cells */
82 float *bb; /* 3D bounding boxes for the sub cells */
83 float *bbj; /* 3D j-b.boxes for SSE-double or AVX-single */
84 int *flags; /* Flag for the super cells */
85 int nc_nalloc; /* Allocation size for the pointers above */
87 float *bbcz_simple; /* bbcz for simple grid converted from super */
88 float *bb_simple; /* bb for simple grid converted from super */
89 int *flags_simple; /* flags for simple grid converted from super */
90 int nc_nalloc_simple; /* Allocation size for the pointers above */
92 int nsubc_tot; /* Total number of subcell, used for printing */
96 #if GMX_NBNXN_SIMD_BITWIDTH == 128
97 #define GMX_MM128_HERE
99 #if GMX_NBNXN_SIMD_BITWIDTH == 256
100 #define GMX_MM256_HERE
102 #error "unsupported GMX_NBNXN_SIMD_BITWIDTH"
105 #include "gmx_simd_macros.h"
107 typedef struct nbnxn_x_ci_simd_4xn {
108 /* The i-cluster coordinates for simple search */
109 gmx_mm_pr ix_SSE0,iy_SSE0,iz_SSE0;
110 gmx_mm_pr ix_SSE1,iy_SSE1,iz_SSE1;
111 gmx_mm_pr ix_SSE2,iy_SSE2,iz_SSE2;
112 gmx_mm_pr ix_SSE3,iy_SSE3,iz_SSE3;
113 } nbnxn_x_ci_simd_4xn_t;
115 typedef struct nbnxn_x_ci_simd_2xnn {
116 /* The i-cluster coordinates for simple search */
117 gmx_mm_pr ix_SSE0,iy_SSE0,iz_SSE0;
118 gmx_mm_pr ix_SSE2,iy_SSE2,iz_SSE2;
119 } nbnxn_x_ci_simd_2xnn_t;
123 /* Working data for the actual i-supercell during pair search */
124 typedef struct nbnxn_list_work {
125 gmx_cache_protect_t cp0; /* Protect cache between threads */
127 float *bb_ci; /* The bounding boxes, pbc shifted, for each cluster */
128 real *x_ci; /* The coordinates, pbc shifted, for each atom */
129 #ifdef GMX_NBNXN_SIMD
130 nbnxn_x_ci_simd_4xn_t *x_ci_simd_4xn;
131 nbnxn_x_ci_simd_2xnn_t *x_ci_simd_2xnn;
133 int cj_ind; /* The current cj_ind index for the current list */
134 int cj4_init; /* The first unitialized cj4 block */
136 float *d2; /* Bounding box distance work array */
138 nbnxn_cj_t *cj; /* The j-cell list */
139 int cj_nalloc; /* Allocation size of cj */
141 int ncj_noq; /* Nr. of cluster pairs without Coul for flop count */
142 int ncj_hlj; /* Nr. of cluster pairs with 1/2 LJ for flop count */
144 gmx_cache_protect_t cp1; /* Protect cache between threads */
147 /* Function type for setting the i-atom coordinate working data */
149 gmx_icell_set_x_t(int ci,
150 real shx,real shy,real shz,
152 int stride,const real *x,
153 nbnxn_list_work_t *work);
155 static gmx_icell_set_x_t icell_set_x_simple;
156 #ifdef GMX_NBNXN_SIMD
157 static gmx_icell_set_x_t icell_set_x_simple_simd_4xn;
158 static gmx_icell_set_x_t icell_set_x_simple_simd_2xnn;
160 static gmx_icell_set_x_t icell_set_x_supersub;
161 #ifdef NBNXN_SEARCH_SSE
162 static gmx_icell_set_x_t icell_set_x_supersub_sse8;
165 #undef GMX_MM128_HERE
166 #undef GMX_MM256_HERE
168 /* Local cycle count struct for profiling */
175 /* Local cycle count enum for profiling */
176 enum { enbsCCgrid, enbsCCsearch, enbsCCcombine, enbsCCreducef, enbsCCnr };
178 /* Thread-local work struct, contains part of nbnxn_grid_t */
180 gmx_cache_protect_t cp0;
186 int sort_work_nalloc;
188 nbnxn_buffer_flags_t buffer_flags; /* Flags for force buffer access */
190 int ndistc; /* Number of distance checks for flop counting */
192 nbnxn_cycle_t cc[enbsCCnr];
194 gmx_cache_protect_t cp1;
195 } nbnxn_search_work_t;
197 /* Main pair-search struct, contains the grid(s), not the pair-list(s) */
198 typedef struct nbnxn_search {
199 int ePBC; /* PBC type enum */
200 matrix box; /* The periodic unit-cell */
202 gmx_bool DomDec; /* Are we doing domain decomposition? */
203 ivec dd_dim; /* Are we doing DD in x,y,z? */
204 gmx_domdec_zones_t *zones; /* The domain decomposition zones */
206 int ngrid; /* The number of grids, equal to #DD-zones */
207 nbnxn_grid_t *grid; /* Array of grids, size ngrid */
208 int *cell; /* Actual allocated cell array for all grids */
209 int cell_nalloc; /* Allocation size of cell */
210 int *a; /* Atom index for grid, the inverse of cell */
211 int a_nalloc; /* Allocation size of a */
213 int natoms_local; /* The local atoms run from 0 to natoms_local */
214 int natoms_nonlocal; /* The non-local atoms run from natoms_local
215 * to natoms_nonlocal */
217 gmx_bool print_cycles;
219 nbnxn_cycle_t cc[enbsCCnr];
221 gmx_icell_set_x_t *icell_set_x; /* Function for setting i-coords */
223 int nthread_max; /* Maximum number of threads for pair-search */
224 nbnxn_search_work_t *work; /* Work array, size nthread_max */
228 static void nbs_cycle_start(nbnxn_cycle_t *cc)
230 cc->start = gmx_cycles_read();
233 static void nbs_cycle_stop(nbnxn_cycle_t *cc)
235 cc->c += gmx_cycles_read() - cc->start;