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39 #include "gromacs/legacyheaders/typedefs.h"
40 #include "gromacs/legacyheaders/vsite.h"
41 #include "gromacs/legacyheaders/genborn.h"
43 #include "../timing/wallcycle.h"
49 int ddglatnr(gmx_domdec_t *dd, int i);
50 /* Returns the global topology atom number belonging to local atom index i.
51 * This function is intended for writing ascii output
52 * and returns atom numbers starting at 1.
53 * When dd=NULL returns i+1.
56 t_block *dd_charge_groups_global(gmx_domdec_t *dd);
57 /* Return a block struct for the charge groups of the whole system */
59 gmx_bool dd_filled_nsgrid_home(gmx_domdec_t *dd);
60 /* Is the ns grid already filled with the home particles? */
62 void dd_store_state(gmx_domdec_t *dd, t_state *state);
63 /* Store the global cg indices of the home cgs in state,
64 * so it can be reset, even after a new DD partitioning.
67 gmx_domdec_zones_t *domdec_zones(gmx_domdec_t *dd);
69 void dd_get_ns_ranges(gmx_domdec_t *dd, int icg,
70 int *jcg0, int *jcg1, ivec shift0, ivec shift1);
72 int dd_natoms_vsite(gmx_domdec_t *dd);
74 void dd_get_constraint_range(gmx_domdec_t *dd,
75 int *at_start, int *at_end);
77 real dd_cutoff_mbody(gmx_domdec_t *dd);
79 real dd_cutoff_twobody(gmx_domdec_t *dd);
81 void get_pme_nnodes(const gmx_domdec_t *dd,
82 int *npmenodes_x, int *npmenodes_y);
83 /* Get the number of PME nodes along x and y, can be called with dd=NULL */
85 gmx_bool gmx_pmeonlynode(t_commrec *cr, int nodeid);
86 /* Return if nodeid in cr->mpi_comm_mysim is a PME-only node */
88 void get_pme_ddnodes(t_commrec *cr, int pmenodeid,
89 int *nmy_ddnodes, int **my_ddnodes, int *node_peer);
90 /* Returns the set of DD nodes that communicate with pme node cr->nodeid */
92 int dd_pme_maxshift_x(gmx_domdec_t *dd);
93 /* Returns the maximum shift for coordinate communication in PME, dim x */
95 int dd_pme_maxshift_y(gmx_domdec_t *dd);
96 /* Returns the maximum shift for coordinate communication in PME, dim y */
98 void make_dd_communicators(FILE *fplog, t_commrec *cr, int dd_node_order);
101 init_domain_decomposition(FILE *fplog,
105 real comm_distance_min, real rconstr,
106 const char *dlb_opt, real dlb_scale,
107 const char *sizex, const char *sizey, const char *sizez,
108 gmx_mtop_t *mtop, t_inputrec *ir,
111 int *npme_x, int *npme_y);
113 void dd_init_bondeds(FILE *fplog,
114 gmx_domdec_t *dd, gmx_mtop_t *mtop,
116 t_inputrec *ir, gmx_bool bBCheck, cginfo_mb_t *cginfo_mb);
117 /* Initialize data structures for bonded interactions */
119 gmx_bool dd_bonded_molpbc(gmx_domdec_t *dd, int ePBC);
120 /* Returns if we need to do pbc for calculating bonded interactions */
122 void set_dd_parameters(FILE *fplog, gmx_domdec_t *dd, real dlb_scale,
125 /* Set DD grid dimensions and limits,
126 * should be called after calling dd_init_bondeds.
129 gmx_bool change_dd_cutoff(t_commrec *cr, t_state *state, t_inputrec *ir,
131 /* Change the DD non-bonded communication cut-off.
132 * This could fail when trying to increase the cut-off,
133 * then FALSE will be returned and the cut-off is not modified.
136 void change_dd_dlb_cutoff_limit(t_commrec *cr);
137 /* Domain boundary changes due to the DD dynamic load balancing can limit
138 * the cut-off distance that can be set in change_dd_cutoff. This function
139 * limits the DLB such that using the currently set cut-off should still be
140 * possible after subsequently setting a shorter cut-off with change_dd_cutoff.
143 void dd_setup_dlb_resource_sharing(t_commrec *cr,
144 const gmx_hw_info_t *hwinfo,
145 const gmx_hw_opt_t *hw_opt);
146 /* When domains (PP MPI ranks) share a GPU, the individual GPU wait times
147 * are meaningless, as it depends on the order in which tasks on the same
148 * GPU finish. Therefore there wait times need to be averaged over the ranks
149 * sharing the same GPU. This function sets up the communication for that.
152 void setup_dd_grid(FILE *fplog, gmx_domdec_t *dd);
154 void dd_collect_vec(gmx_domdec_t *dd,
155 t_state *state_local, rvec *lv, rvec *v);
157 void dd_collect_state(gmx_domdec_t *dd,
158 t_state *state_local, t_state *state);
161 ddCyclStep, ddCyclPPduringPME, ddCyclF, ddCyclWaitGPU, ddCyclPME, ddCyclNr
164 void dd_cycles_add(gmx_domdec_t *dd, float cycles, int ddCycl);
165 /* Add the wallcycle count to the DD counter */
167 void dd_force_flop_start(gmx_domdec_t *dd, t_nrnb *nrnb);
168 /* Start the force flop count */
170 void dd_force_flop_stop(gmx_domdec_t *dd, t_nrnb *nrnb);
171 /* Stop the force flop count */
173 float dd_pme_f_ratio(gmx_domdec_t *dd);
174 /* Return the PME/PP force load ratio, or -1 if nothing was measured.
175 * Should only be called on the DD master node.
178 void dd_move_x(gmx_domdec_t *dd, matrix box, rvec x[]);
179 /* Communicate the coordinates to the neighboring cells and do pbc. */
181 void dd_move_f(gmx_domdec_t *dd, rvec f[], rvec *fshift);
182 /* Sum the forces over the neighboring cells.
183 * When fshift!=NULL the shift forces are updated to obtain
184 * the correct virial from the single sum including f.
187 void dd_atom_spread_real(gmx_domdec_t *dd, real v[]);
188 /* Communicate a real for each atom to the neighboring cells. */
190 void dd_atom_sum_real(gmx_domdec_t *dd, real v[]);
191 /* Sum the contributions to a real for each atom over the neighboring cells. */
193 void dd_partition_system(FILE *fplog,
196 gmx_bool bMasterState,
198 t_state *state_global,
199 gmx_mtop_t *top_global,
201 t_state *state_local,
204 gmx_localtop_t *top_local,
207 gmx_shellfc_t shellfc,
210 gmx_wallcycle_t wcycle,
212 /* Partition the system over the nodes.
213 * step is only used for printing error messages.
214 * If bMasterState==TRUE then state_global from the master node is used,
215 * else state_local is redistributed between the nodes.
216 * When f!=NULL, *f will be reallocated to the size of state_local.
219 void reset_dd_statistics_counters(gmx_domdec_t *dd);
220 /* Reset all the statistics and counters for total run counting */
222 void print_dd_statistics(t_commrec *cr, t_inputrec *ir, FILE *fplog);
224 /* In domdec_con.c */
226 void dd_move_f_vsites(gmx_domdec_t *dd, rvec *f, rvec *fshift);
228 void dd_clear_f_vsites(gmx_domdec_t *dd, rvec *f);
230 void dd_move_x_constraints(gmx_domdec_t *dd, matrix box,
231 rvec *x0, rvec *x1, gmx_bool bX1IsCoord);
232 /* Move x0 and also x1 if x1!=NULL. bX1IsCoord tells if to do PBC on x1 */
234 void dd_move_x_vsites(gmx_domdec_t *dd, matrix box, rvec *x);
236 int *dd_constraints_nlocalatoms(gmx_domdec_t *dd);
238 void dd_clear_local_constraint_indices(gmx_domdec_t *dd);
240 void dd_clear_local_vsite_indices(gmx_domdec_t *dd);
242 int dd_make_local_vsites(gmx_domdec_t *dd, int at_start, t_ilist *lil);
244 int dd_make_local_constraints(gmx_domdec_t *dd, int at_start,
245 const gmx_mtop_t *mtop,
247 gmx_constr_t constr, int nrec,
250 void init_domdec_constraints(gmx_domdec_t *dd,
253 void init_domdec_vsites(gmx_domdec_t *dd, int n_intercg_vsite);
256 /* In domdec_top.c */
258 void dd_print_missing_interactions(FILE *fplog, t_commrec *cr,
259 int local_count, gmx_mtop_t *top_global, t_state *state_local);
261 void dd_make_reverse_top(FILE *fplog,
262 gmx_domdec_t *dd, gmx_mtop_t *mtop,
264 t_inputrec *ir, gmx_bool bBCheck);
266 void dd_make_local_cgs(gmx_domdec_t *dd, t_block *lcgs);
268 void dd_make_local_top(gmx_domdec_t *dd, gmx_domdec_zones_t *zones,
269 int npbcdim, matrix box,
270 rvec cellsize_min, ivec npulse,
274 gmx_mtop_t *top, gmx_localtop_t *ltop);
276 void dd_sort_local_top(gmx_domdec_t *dd, t_mdatoms *mdatoms,
277 gmx_localtop_t *ltop);
278 /* Sort ltop->ilist when we are doing free energy. */
280 gmx_localtop_t *dd_init_local_top(gmx_mtop_t *top_global);
282 void dd_init_local_state(gmx_domdec_t *dd,
283 t_state *state_global, t_state *local_state);
285 t_blocka *make_charge_group_links(gmx_mtop_t *mtop, gmx_domdec_t *dd,
286 cginfo_mb_t *cginfo_mb);
288 void dd_bonded_cg_distance(FILE *fplog, gmx_mtop_t *mtop,
289 t_inputrec *ir, rvec *x, matrix box,
291 real *r_2b, real *r_mb);
293 void write_dd_pdb(const char *fn, gmx_int64_t step, const char *title,
296 int natoms, rvec x[], matrix box);
297 /* Dump a pdb file with the current DD home + communicated atoms.
298 * When natoms=-1, dump all known atoms.
302 /* In domdec_setup.c */
304 real comm_box_frac(ivec dd_nc, real cutoff, gmx_ddbox_t *ddbox);
305 /* Returns the volume fraction of the system that is communicated */
307 real dd_choose_grid(FILE *fplog,
308 t_commrec *cr, gmx_domdec_t *dd, t_inputrec *ir,
309 gmx_mtop_t *mtop, matrix box, gmx_ddbox_t *ddbox,
310 gmx_bool bDynLoadBal, real dlb_scale,
311 real cellsize_limit, real cutoff_dd,
312 gmx_bool bInterCGBondeds);
313 /* Determines the optimal DD cell setup dd->nc and possibly npmenodes
315 * On the master node returns the actual cellsize limit used.
319 /* In domdec_box.c */
321 void set_ddbox(gmx_domdec_t *dd, gmx_bool bMasterState, t_commrec *cr_sum,
322 t_inputrec *ir, matrix box,
323 gmx_bool bCalcUnboundedSize, t_block *cgs, rvec *x,
326 void set_ddbox_cr(t_commrec *cr, ivec *dd_nc,
327 t_inputrec *ir, matrix box, t_block *cgs, rvec *x,
334 #endif /* _domdec_h */