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35 /*! \defgroup module_domdec Spatial domain decomposition (for parallelization over MPI)
36 * \ingroup group_mdrun
38 * \brief Manages the decomposition of the simulation volume over MPI
39 * ranks to try to distribute work evenly with minimal communication
42 * \todo Get domdec stuff out of legacyheaders/types/commrec.h
44 * \author Berk Hess <hess@kth.se>
48 /*! \libinternal \file
50 * \brief This file declares functions for mdrun to call to manage the
51 * details of its domain decomposition.
53 * \author Berk Hess <hess@kth.se>
55 * \ingroup module_domdec
58 #ifndef GMX_DOMDEC_DOMDEC_H
59 #define GMX_DOMDEC_DOMDEC_H
63 #include "gromacs/legacyheaders/vsite.h"
64 #include "gromacs/legacyheaders/types/commrec_fwd.h"
65 #include "gromacs/legacyheaders/types/constr.h"
66 #include "gromacs/legacyheaders/types/forcerec.h"
67 #include "gromacs/legacyheaders/types/hw_info.h"
68 #include "gromacs/legacyheaders/types/inputrec.h"
69 #include "gromacs/legacyheaders/types/mdatom.h"
70 #include "gromacs/legacyheaders/types/nrnb.h"
71 #include "gromacs/legacyheaders/types/shellfc.h"
72 #include "gromacs/legacyheaders/types/state.h"
73 #include "gromacs/math/vectypes.h"
74 #include "gromacs/timing/wallcycle.h"
75 #include "gromacs/topology/block.h"
76 #include "gromacs/topology/idef.h"
77 #include "gromacs/topology/topology.h"
78 #include "gromacs/utility/basedefinitions.h"
79 #include "gromacs/utility/real.h"
85 /*! \brief Returns the global topology atom number belonging to local atom index i.
87 * This function is intended for writing ASCII output
88 * and returns atom numbers starting at 1.
89 * When dd=NULL returns i+1.
91 int ddglatnr(gmx_domdec_t *dd, int i);
93 /*! \brief Return a block struct for the charge groups of the whole system */
94 t_block *dd_charge_groups_global(gmx_domdec_t *dd);
96 /*! \brief Store the global cg indices of the home cgs in state,
98 * This means it can be reset, even after a new DD partitioning.
100 void dd_store_state(gmx_domdec_t *dd, t_state *state);
102 /*! \brief Returns a pointer to the gmx_domdec_zones_t struct */
103 gmx_domdec_zones_t *domdec_zones(gmx_domdec_t *dd);
105 /*! \brief Sets the j-charge-group range for i-charge-group \p icg */
106 void dd_get_ns_ranges(gmx_domdec_t *dd, int icg,
107 int *jcg0, int *jcg1, ivec shift0, ivec shift1);
109 /*! \brief Returns the atom range in the local state for atoms involved in virtual sites */
110 int dd_natoms_vsite(gmx_domdec_t *dd);
112 /*! \brief Sets the atom range for atom in the local state for atoms received in constraints communication */
113 void dd_get_constraint_range(gmx_domdec_t *dd,
114 int *at_start, int *at_end);
116 /*! \brief Get the number of PME nodes along x and y, can be called with dd=NULL */
117 void get_pme_nnodes(const gmx_domdec_t *dd,
118 int *npmenodes_x, int *npmenodes_y);
120 /*! \brief Returns the set of DD nodes that communicate with pme node cr->nodeid */
121 void get_pme_ddnodes(t_commrec *cr, int pmenodeid,
122 int *nmy_ddnodes, int **my_ddnodes, int *node_peer);
124 /*! \brief Returns the maximum shift for coordinate communication in PME, dim x */
125 int dd_pme_maxshift_x(gmx_domdec_t *dd);
127 /*! \brief Returns the maximum shift for coordinate communication in PME, dim y */
128 int dd_pme_maxshift_y(gmx_domdec_t *dd);
130 /*! \brief Generates the MPI communicators for domain decomposition */
131 void make_dd_communicators(FILE *fplog, t_commrec *cr, int dd_node_order);
133 /*! \brief Initialized the domain decomposition, chooses the DD grid and PME ranks */
135 init_domain_decomposition(FILE *fplog,
139 real comm_distance_min, real rconstr,
140 const char *dlb_opt, real dlb_scale,
141 const char *sizex, const char *sizey, const char *sizez,
142 gmx_mtop_t *mtop, t_inputrec *ir,
145 int *npme_x, int *npme_y);
147 /*! \brief Initialize data structures for bonded interactions */
148 void dd_init_bondeds(FILE *fplog,
149 gmx_domdec_t *dd, gmx_mtop_t *mtop,
151 t_inputrec *ir, gmx_bool bBCheck, cginfo_mb_t *cginfo_mb);
153 /*! \brief Returns if we need to do pbc for calculating bonded interactions */
154 gmx_bool dd_bonded_molpbc(gmx_domdec_t *dd, int ePBC);
156 /*! \brief Set DD grid dimensions and limits
158 * Should be called after calling dd_init_bondeds.
160 void set_dd_parameters(FILE *fplog, gmx_domdec_t *dd, real dlb_scale,
164 /*! \brief Change the DD non-bonded communication cut-off.
166 * This could fail when trying to increase the cut-off,
167 * then FALSE will be returned and the cut-off is not modified.
169 gmx_bool change_dd_cutoff(t_commrec *cr, t_state *state, t_inputrec *ir,
172 /*! \brief Limit DLB to preserve the option of returning to the current cut-off.
174 * Domain boundary changes due to the DD dynamic load balancing can limit
175 * the cut-off distance that can be set in change_dd_cutoff. This function
176 * sets/changes the DLB limit such that using the passed (pair-list) cut-off
177 * should still be possible after subsequently setting a shorter cut-off
178 * with change_dd_cutoff.
180 void set_dd_dlb_max_cutoff(t_commrec *cr, real cutoff);
182 /*! \brief Return if we are currently using dynamic load balancing */
183 gmx_bool dd_dlb_is_on(const gmx_domdec_t *dd);
185 /*! \brief Return if the DLB lock is set */
186 gmx_bool dd_dlb_is_locked(const gmx_domdec_t *dd);
188 /*! \brief Set a lock such that with DLB=auto DLB cannot get turned on */
189 void dd_dlb_lock(gmx_domdec_t *dd);
191 /*! \brief Clear a lock such that with DLB=auto DLB may get turned on later */
192 void dd_dlb_unlock(gmx_domdec_t *dd);
194 /*! \brief Set up communication for averaging GPU wait times over ranks
196 * When domains (PP MPI ranks) share a GPU, the individual GPU wait times
197 * are meaningless, as it depends on the order in which tasks on the same
198 * GPU finish. Therefore there wait times need to be averaged over the ranks
199 * sharing the same GPU. This function sets up the communication for that.
201 void dd_setup_dlb_resource_sharing(t_commrec *cr,
202 const gmx_hw_info_t *hwinfo,
203 const gmx_hw_opt_t *hw_opt);
205 /*! \brief Sets up the DD communication setup */
206 void setup_dd_grid(FILE *fplog, gmx_domdec_t *dd);
208 /*! \brief Collects local rvec arrays \p lv to \p v on the master rank */
209 void dd_collect_vec(gmx_domdec_t *dd,
210 t_state *state_local, rvec *lv, rvec *v);
212 /*! \brief Collects the local state \p state_local to \p state on the master rank */
213 void dd_collect_state(gmx_domdec_t *dd,
214 t_state *state_local, t_state *state);
216 /*! \brief Cycle counter indices used internally in the domain decomposition */
218 ddCyclStep, ddCyclPPduringPME, ddCyclF, ddCyclWaitGPU, ddCyclPME, ddCyclNr
221 /*! \brief Add the wallcycle count to the DD counter */
222 void dd_cycles_add(gmx_domdec_t *dd, float cycles, int ddCycl);
224 /*! \brief Start the force flop count */
225 void dd_force_flop_start(gmx_domdec_t *dd, t_nrnb *nrnb);
227 /*! \brief Stop the force flop count */
228 void dd_force_flop_stop(gmx_domdec_t *dd, t_nrnb *nrnb);
230 /*! \brief Return the PME/PP force load ratio, or -1 if nothing was measured.
232 * Should only be called on the DD master node.
234 float dd_pme_f_ratio(gmx_domdec_t *dd);
236 /*! \brief Communicate the coordinates to the neighboring cells and do pbc. */
237 void dd_move_x(gmx_domdec_t *dd, matrix box, rvec x[]);
239 /*! \brief Sum the forces over the neighboring cells.
241 * When fshift!=NULL the shift forces are updated to obtain
242 * the correct virial from the single sum including f.
244 void dd_move_f(gmx_domdec_t *dd, rvec f[], rvec *fshift);
246 /*! \brief Communicate a real for each atom to the neighboring cells. */
247 void dd_atom_spread_real(gmx_domdec_t *dd, real v[]);
249 /*! \brief Sum the contributions to a real for each atom over the neighboring cells. */
250 void dd_atom_sum_real(gmx_domdec_t *dd, real v[]);
252 /*! \brief Partition the system over the nodes.
254 * step is only used for printing error messages.
255 * If bMasterState==TRUE then state_global from the master node is used,
256 * else state_local is redistributed between the nodes.
257 * When f!=NULL, *f will be reallocated to the size of state_local.
259 void dd_partition_system(FILE *fplog,
262 gmx_bool bMasterState,
264 t_state *state_global,
265 gmx_mtop_t *top_global,
267 t_state *state_local,
270 gmx_localtop_t *top_local,
273 gmx_shellfc_t shellfc,
276 gmx_wallcycle_t wcycle,
279 /*! \brief Reset all the statistics and counters for total run counting */
280 void reset_dd_statistics_counters(gmx_domdec_t *dd);
282 /*! \brief Print statistics for domain decomposition communication */
283 void print_dd_statistics(t_commrec *cr, t_inputrec *ir, FILE *fplog);
285 /* In domdec_con.c */
287 /*! \brief Communicates the virtual site forces, reduces the shift forces when \p fshift != NULL */
288 void dd_move_f_vsites(gmx_domdec_t *dd, rvec *f, rvec *fshift);
290 /*! \brief Clears the forces for virtual sites */
291 void dd_clear_f_vsites(gmx_domdec_t *dd, rvec *f);
293 /*! \brief Move x0 and also x1 if x1!=NULL. bX1IsCoord tells if to do PBC on x1 */
294 void dd_move_x_constraints(gmx_domdec_t *dd, matrix box,
295 rvec *x0, rvec *x1, gmx_bool bX1IsCoord);
297 /*! \brief Communicates the coordinates involved in virtual sites */
298 void dd_move_x_vsites(gmx_domdec_t *dd, matrix box, rvec *x);
300 /*! \brief Returns the local atom count array for all constraints
302 * The local atom count for a constraint, possible values 2/1/0, is needed
303 * to avoid not/double-counting contributions linked to the Lagrange
304 * multiplier, such as the virial and free-energy derivatives.
306 int *dd_constraints_nlocalatoms(gmx_domdec_t *dd);
308 /* In domdec_top.c */
310 /*! \brief Print error output when interactions are missing */
311 void dd_print_missing_interactions(FILE *fplog, t_commrec *cr,
312 int local_count, gmx_mtop_t *top_global, t_state *state_local);
314 /*! \brief Generate and store the reverse topology */
315 void dd_make_reverse_top(FILE *fplog,
316 gmx_domdec_t *dd, gmx_mtop_t *mtop,
318 t_inputrec *ir, gmx_bool bBCheck);
320 /*! \brief Store the local charge group index in \p lcgs */
321 void dd_make_local_cgs(gmx_domdec_t *dd, t_block *lcgs);
323 /*! \brief Generate the local topology and virtual site data */
324 void dd_make_local_top(gmx_domdec_t *dd, gmx_domdec_zones_t *zones,
325 int npbcdim, matrix box,
326 rvec cellsize_min, ivec npulse,
330 gmx_mtop_t *top, gmx_localtop_t *ltop);
332 /*! \brief Sort ltop->ilist when we are doing free energy. */
333 void dd_sort_local_top(gmx_domdec_t *dd, t_mdatoms *mdatoms,
334 gmx_localtop_t *ltop);
336 /*! \brief Construct local topology */
337 gmx_localtop_t *dd_init_local_top(gmx_mtop_t *top_global);
339 /*! \brief Construct local state */
340 void dd_init_local_state(gmx_domdec_t *dd,
341 t_state *state_global, t_state *local_state);
343 /*! \brief Generate a list of links between charge groups that are linked by bonded interactions */
344 t_blocka *make_charge_group_links(gmx_mtop_t *mtop, gmx_domdec_t *dd,
345 cginfo_mb_t *cginfo_mb);
347 /*! \brief Calculate the maximum distance involved in 2-body and multi-body bonded interactions */
348 void dd_bonded_cg_distance(FILE *fplog, gmx_mtop_t *mtop,
349 t_inputrec *ir, rvec *x, matrix box,
351 real *r_2b, real *r_mb);
353 /*! \brief Dump a pdb file with the current DD home + communicated atoms.
355 * When natoms=-1, dump all known atoms.
357 void write_dd_pdb(const char *fn, gmx_int64_t step, const char *title,
360 int natoms, rvec x[], matrix box);
363 /* In domdec_setup.c */
365 /*! \brief Returns the volume fraction of the system that is communicated */
366 real comm_box_frac(ivec dd_nc, real cutoff, gmx_ddbox_t *ddbox);
368 /*! \brief Determines the optimal DD cell setup dd->nc and possibly npmenodes
371 * On the master node returns the actual cellsize limit used.
373 real dd_choose_grid(FILE *fplog,
374 t_commrec *cr, gmx_domdec_t *dd, t_inputrec *ir,
375 gmx_mtop_t *mtop, matrix box, gmx_ddbox_t *ddbox,
376 gmx_bool bDynLoadBal, real dlb_scale,
377 real cellsize_limit, real cutoff_dd,
378 gmx_bool bInterCGBondeds);
381 /* In domdec_box.c */
383 /*! \brief Set the box and PBC data in \p ddbox */
384 void set_ddbox(gmx_domdec_t *dd, gmx_bool bMasterState, t_commrec *cr_sum,
385 t_inputrec *ir, matrix box,
386 gmx_bool bCalcUnboundedSize, t_block *cgs, rvec *x,
389 /*! \brief Set the box and PBC data in \p ddbox */
390 void set_ddbox_cr(t_commrec *cr, ivec *dd_nc,
391 t_inputrec *ir, matrix box, t_block *cgs, rvec *x,