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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 setup_dd_grid(FILE *fplog,gmx_domdec_t *dd);
141 void dd_collect_vec(gmx_domdec_t *dd,
142 t_state *state_local,rvec *lv,rvec *v);
145 void dd_collect_state(gmx_domdec_t *dd,
146 t_state *state_local,t_state *state);
148 enum { ddCyclStep, ddCyclPPduringPME, ddCyclF, ddCyclPME, ddCyclNr };
151 void dd_cycles_add(gmx_domdec_t *dd,float cycles,int ddCycl);
152 /* Add the wallcycle count to the DD counter */
154 void dd_force_flop_start(gmx_domdec_t *dd,t_nrnb *nrnb);
155 /* Start the force flop count */
157 void dd_force_flop_stop(gmx_domdec_t *dd,t_nrnb *nrnb);
158 /* Stop the force flop count */
161 float dd_pme_f_ratio(gmx_domdec_t *dd);
162 /* Return the PME/PP force load ratio, or -1 if nothing was measured.
163 * Should only be called on the DD master node.
166 void dd_move_x(gmx_domdec_t *dd,matrix box,rvec x[]);
167 /* Communicate the coordinates to the neighboring cells and do pbc. */
169 void dd_move_f(gmx_domdec_t *dd,rvec f[],rvec *fshift);
170 /* Sum the forces over the neighboring cells.
171 * When fshift!=NULL the shift forces are updated to obtain
172 * the correct virial from the single sum including f.
175 void dd_atom_spread_real(gmx_domdec_t *dd,real v[]);
176 /* Communicate a real for each atom to the neighboring cells. */
178 void dd_atom_sum_real(gmx_domdec_t *dd,real v[]);
179 /* Sum the contributions to a real for each atom over the neighboring cells. */
182 void dd_partition_system(FILE *fplog,
183 gmx_large_int_t step,
185 gmx_bool bMasterState,
187 t_state *state_global,
188 gmx_mtop_t *top_global,
190 t_state *state_local,
193 gmx_localtop_t *top_local,
196 gmx_shellfc_t shellfc,
199 gmx_wallcycle_t wcycle,
201 /* Partition the system over the nodes.
202 * step is only used for printing error messages.
203 * If bMasterState==TRUE then state_global from the master node is used,
204 * else state_local is redistributed between the nodes.
205 * When f!=NULL, *f will be reallocated to the size of state_local.
209 void reset_dd_statistics_counters(gmx_domdec_t *dd);
210 /* Reset all the statistics and counters for total run counting */
212 void print_dd_statistics(t_commrec *cr,t_inputrec *ir,FILE *fplog);
214 /* In domdec_con.c */
216 void dd_move_f_vsites(gmx_domdec_t *dd,rvec *f,rvec *fshift);
218 void dd_clear_f_vsites(gmx_domdec_t *dd,rvec *f);
220 void dd_move_x_constraints(gmx_domdec_t *dd,matrix box,
222 /* Move x0 and also x1 if x1!=NULL */
224 void dd_move_x_vsites(gmx_domdec_t *dd,matrix box,rvec *x);
226 int *dd_constraints_nlocalatoms(gmx_domdec_t *dd);
228 void dd_clear_local_constraint_indices(gmx_domdec_t *dd);
230 void dd_clear_local_vsite_indices(gmx_domdec_t *dd);
232 int dd_make_local_vsites(gmx_domdec_t *dd,int at_start,t_ilist *lil);
234 int dd_make_local_constraints(gmx_domdec_t *dd,int at_start,
235 const gmx_mtop_t *mtop,
237 gmx_constr_t constr,int nrec,
240 void init_domdec_constraints(gmx_domdec_t *dd,
242 gmx_constr_t constr);
244 void init_domdec_vsites(gmx_domdec_t *dd,int n_intercg_vsite);
247 /* In domdec_top.c */
249 void dd_print_missing_interactions(FILE *fplog,t_commrec *cr,
250 int local_count, gmx_mtop_t *top_global, t_state *state_local);
252 void dd_make_reverse_top(FILE *fplog,
253 gmx_domdec_t *dd,gmx_mtop_t *mtop,
254 gmx_vsite_t *vsite,gmx_constr_t constr,
255 t_inputrec *ir,gmx_bool bBCheck);
257 void dd_make_local_cgs(gmx_domdec_t *dd,t_block *lcgs);
259 void dd_make_local_top(FILE *fplog,
260 gmx_domdec_t *dd,gmx_domdec_zones_t *zones,
261 int npbcdim,matrix box,
262 rvec cellsize_min,ivec npulse,
266 gmx_mtop_t *top,gmx_localtop_t *ltop);
268 void dd_sort_local_top(gmx_domdec_t *dd,t_mdatoms *mdatoms,
269 gmx_localtop_t *ltop);
270 /* Sort ltop->ilist when we are doing free energy. */
273 gmx_localtop_t *dd_init_local_top(gmx_mtop_t *top_global);
276 void dd_init_local_state(gmx_domdec_t *dd,
277 t_state *state_global,t_state *local_state);
279 t_blocka *make_charge_group_links(gmx_mtop_t *mtop,gmx_domdec_t *dd,
280 cginfo_mb_t *cginfo_mb);
282 void dd_bonded_cg_distance(FILE *fplog,
283 gmx_domdec_t *dd,gmx_mtop_t *mtop,
284 t_inputrec *ir,rvec *x,matrix box,
286 real *r_2b,real *r_mb);
288 void write_dd_pdb(const char *fn,gmx_large_int_t step,const char *title,
291 int natoms,rvec x[],matrix box);
292 /* Dump a pdb file with the current DD home + communicated atoms.
293 * When natoms=-1, dump all known atoms.
297 /* In domdec_setup.c */
299 real comm_box_frac(ivec dd_nc,real cutoff,gmx_ddbox_t *ddbox);
300 /* Returns the volume fraction of the system that is communicated */
302 real dd_choose_grid(FILE *fplog,
303 t_commrec *cr,gmx_domdec_t *dd,t_inputrec *ir,
304 gmx_mtop_t *mtop,matrix box,gmx_ddbox_t *ddbox,
305 gmx_bool bDynLoadBal,real dlb_scale,
306 real cellsize_limit,real cutoff_dd,
307 gmx_bool bInterCGBondeds,gmx_bool bInterCGMultiBody);
308 /* Determines the optimal DD cell setup dd->nc and possibly npmenodes
310 * On the master node returns the actual cellsize limit used.
314 /* In domdec_box.c */
316 void set_ddbox(gmx_domdec_t *dd,gmx_bool bMasterState,t_commrec *cr_sum,
317 t_inputrec *ir,matrix box,
318 gmx_bool bCalcUnboundedSize,t_block *cgs,rvec *x,
321 void set_ddbox_cr(t_commrec *cr,ivec *dd_nc,
322 t_inputrec *ir,matrix box,t_block *cgs,rvec *x,
329 #endif /* _domdec_h */