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40 #include "visibility.h"
42 #include "types/commrec.h"
50 int ddglatnr(gmx_domdec_t *dd, int i);
51 /* Returns the global topology atom number belonging to local atom index i.
52 * This function is intended for writing ascii output
53 * and returns atom numbers starting at 1.
54 * When dd=NULL returns i+1.
57 t_block *dd_charge_groups_global(gmx_domdec_t *dd);
58 /* Return a block struct for the charge groups of the whole system */
60 gmx_bool dd_filled_nsgrid_home(gmx_domdec_t *dd);
61 /* Is the ns grid already filled with the home particles? */
63 void dd_store_state(gmx_domdec_t *dd, t_state *state);
64 /* Store the global cg indices of the home cgs in state,
65 * so it can be reset, even after a new DD partitioning.
68 gmx_domdec_zones_t *domdec_zones(gmx_domdec_t *dd);
70 void dd_get_ns_ranges(gmx_domdec_t *dd, int icg,
71 int *jcg0, int *jcg1, ivec shift0, ivec shift1);
73 int dd_natoms_vsite(gmx_domdec_t *dd);
75 void dd_get_constraint_range(gmx_domdec_t *dd,
76 int *at_start, int *at_end);
78 real dd_cutoff_mbody(gmx_domdec_t *dd);
80 real dd_cutoff_twobody(gmx_domdec_t *dd);
82 gmx_bool gmx_pmeonlynode(t_commrec *cr, int nodeid);
83 /* Return if nodeid in cr->mpi_comm_mysim is a PME-only node */
85 void get_pme_ddnodes(t_commrec *cr, int pmenodeid,
86 int *nmy_ddnodes, int **my_ddnodes, int *node_peer);
87 /* Returns the set of DD nodes that communicate with pme node cr->nodeid */
89 int dd_pme_maxshift_x(gmx_domdec_t *dd);
90 /* Returns the maximum shift for coordinate communication in PME, dim x */
92 int dd_pme_maxshift_y(gmx_domdec_t *dd);
93 /* Returns the maximum shift for coordinate communication in PME, dim y */
96 void make_dd_communicators(FILE *fplog, t_commrec *cr, int dd_node_order);
100 init_domain_decomposition(FILE *fplog,
104 real comm_distance_min, real rconstr,
105 const char *dlb_opt, real dlb_scale,
106 const char *sizex, const char *sizey, const char *sizez,
107 gmx_mtop_t *mtop, t_inputrec *ir,
110 int *npme_x, int *npme_y);
113 void dd_init_bondeds(FILE *fplog,
114 gmx_domdec_t *dd, gmx_mtop_t *mtop,
115 gmx_vsite_t *vsite, gmx_constr_t constr,
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 */
123 void set_dd_parameters(FILE *fplog, gmx_domdec_t *dd, real dlb_scale,
124 t_inputrec *ir, t_forcerec *fr,
126 /* Set DD grid dimensions and limits,
127 * should be called after calling dd_init_bondeds.
131 gmx_bool change_dd_cutoff(t_commrec *cr, t_state *state, t_inputrec *ir,
133 /* Change the DD non-bonded communication cut-off.
134 * This could fail when trying to increase the cut-off,
135 * then FALSE will be returned and the cut-off is not modified.
139 void change_dd_dlb_cutoff_limit(t_commrec *cr);
140 /* Domain boundary changes due to the DD dynamic load balancing can limit
141 * the cut-off distance that can be set in change_dd_cutoff. This function
142 * limits the DLB such that using the currently set cut-off should still be
143 * possible after subsequently setting a shorter cut-off with change_dd_cutoff.
147 void setup_dd_grid(FILE *fplog, gmx_domdec_t *dd);
149 void dd_collect_vec(gmx_domdec_t *dd,
150 t_state *state_local, rvec *lv, rvec *v);
153 void dd_collect_state(gmx_domdec_t *dd,
154 t_state *state_local, t_state *state);
157 ddCyclStep, ddCyclPPduringPME, ddCyclF, ddCyclPME, ddCyclNr
161 void dd_cycles_add(gmx_domdec_t *dd, float cycles, int ddCycl);
162 /* Add the wallcycle count to the DD counter */
164 void dd_force_flop_start(gmx_domdec_t *dd, t_nrnb *nrnb);
165 /* Start the force flop count */
167 void dd_force_flop_stop(gmx_domdec_t *dd, t_nrnb *nrnb);
168 /* Stop the force flop count */
171 float dd_pme_f_ratio(gmx_domdec_t *dd);
172 /* Return the PME/PP force load ratio, or -1 if nothing was measured.
173 * Should only be called on the DD master node.
176 void dd_move_x(gmx_domdec_t *dd, matrix box, rvec x[]);
177 /* Communicate the coordinates to the neighboring cells and do pbc. */
179 void dd_move_f(gmx_domdec_t *dd, rvec f[], rvec *fshift);
180 /* Sum the forces over the neighboring cells.
181 * When fshift!=NULL the shift forces are updated to obtain
182 * the correct virial from the single sum including f.
185 void dd_atom_spread_real(gmx_domdec_t *dd, real v[]);
186 /* Communicate a real for each atom to the neighboring cells. */
188 void dd_atom_sum_real(gmx_domdec_t *dd, real v[]);
189 /* Sum the contributions to a real for each atom over the neighboring cells. */
192 void dd_partition_system(FILE *fplog,
193 gmx_large_int_t step,
195 gmx_bool bMasterState,
197 t_state *state_global,
198 gmx_mtop_t *top_global,
200 t_state *state_local,
203 gmx_localtop_t *top_local,
206 gmx_shellfc_t shellfc,
209 gmx_wallcycle_t wcycle,
211 /* Partition the system over the nodes.
212 * step is only used for printing error messages.
213 * If bMasterState==TRUE then state_global from the master node is used,
214 * else state_local is redistributed between the nodes.
215 * 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,
232 /* Move x0 and also x1 if x1!=NULL */
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,
252 gmx_constr_t constr);
254 void init_domdec_vsites(gmx_domdec_t *dd, int n_intercg_vsite);
257 /* In domdec_top.c */
259 void dd_print_missing_interactions(FILE *fplog, t_commrec *cr,
260 int local_count, gmx_mtop_t *top_global, t_state *state_local);
262 void dd_make_reverse_top(FILE *fplog,
263 gmx_domdec_t *dd, gmx_mtop_t *mtop,
264 gmx_vsite_t *vsite, gmx_constr_t constr,
265 t_inputrec *ir, gmx_bool bBCheck);
267 void dd_make_local_cgs(gmx_domdec_t *dd, t_block *lcgs);
269 void dd_make_local_top(FILE *fplog,
270 gmx_domdec_t *dd, gmx_domdec_zones_t *zones,
271 int npbcdim, matrix box,
272 rvec cellsize_min, ivec npulse,
276 gmx_mtop_t *top, gmx_localtop_t *ltop);
278 void dd_sort_local_top(gmx_domdec_t *dd, t_mdatoms *mdatoms,
279 gmx_localtop_t *ltop);
280 /* Sort ltop->ilist when we are doing free energy. */
283 gmx_localtop_t *dd_init_local_top(gmx_mtop_t *top_global);
286 void dd_init_local_state(gmx_domdec_t *dd,
287 t_state *state_global, t_state *local_state);
289 t_blocka *make_charge_group_links(gmx_mtop_t *mtop, gmx_domdec_t *dd,
290 cginfo_mb_t *cginfo_mb);
292 void dd_bonded_cg_distance(FILE *fplog,
293 gmx_domdec_t *dd, gmx_mtop_t *mtop,
294 t_inputrec *ir, rvec *x, matrix box,
296 real *r_2b, real *r_mb);
298 void write_dd_pdb(const char *fn, gmx_large_int_t step, const char *title,
301 int natoms, rvec x[], matrix box);
302 /* Dump a pdb file with the current DD home + communicated atoms.
303 * When natoms=-1, dump all known atoms.
307 /* In domdec_setup.c */
309 real comm_box_frac(ivec dd_nc, real cutoff, gmx_ddbox_t *ddbox);
310 /* Returns the volume fraction of the system that is communicated */
312 real dd_choose_grid(FILE *fplog,
313 t_commrec *cr, gmx_domdec_t *dd, t_inputrec *ir,
314 gmx_mtop_t *mtop, matrix box, gmx_ddbox_t *ddbox,
315 gmx_bool bDynLoadBal, real dlb_scale,
316 real cellsize_limit, real cutoff_dd,
317 gmx_bool bInterCGBondeds, gmx_bool bInterCGMultiBody);
318 /* Determines the optimal DD cell setup dd->nc and possibly npmenodes
320 * On the master node returns the actual cellsize limit used.
324 /* In domdec_box.c */
326 void set_ddbox(gmx_domdec_t *dd, gmx_bool bMasterState, t_commrec *cr_sum,
327 t_inputrec *ir, matrix box,
328 gmx_bool bCalcUnboundedSize, t_block *cgs, rvec *x,
331 void set_ddbox_cr(t_commrec *cr, ivec *dd_nc,
332 t_inputrec *ir, matrix box, t_block *cgs, rvec *x,
339 #endif /* _domdec_h */