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37 /* This file is completely threadsafe - keep it that way! */
47 #include "types/commrec.h"
49 #include "gromacs/math/vec.h"
52 #include "gromacs/topology/symtab.h"
53 #include "gromacs/utility/fatalerror.h"
54 #include "gromacs/utility/smalloc.h"
56 #define block_bc(cr, d) gmx_bcast( sizeof(d), &(d), (cr))
57 /* Probably the test for (nr) > 0 in the next macro is only needed
58 * on BlueGene(/L), where IBM's MPI_Bcast will segfault after
59 * dereferencing a null pointer, even when no data is to be transferred. */
60 #define nblock_bc(cr, nr, d) { if ((nr) > 0) {gmx_bcast((nr)*sizeof((d)[0]), (d), (cr)); }}
61 #define snew_bc(cr, d, nr) { if (!MASTER(cr)) {snew((d), (nr)); }}
62 /* Dirty macro with bAlloc not as an argument */
63 #define nblock_abc(cr, nr, d) { if (bAlloc) {snew((d), (nr)); } nblock_bc(cr, (nr), (d)); }
65 static void bc_string(const t_commrec *cr, t_symtab *symtab, char ***s)
71 handle = lookup_symtab(symtab, *s);
76 *s = get_symtab_handle(symtab, handle);
80 static void bc_strings(const t_commrec *cr, t_symtab *symtab, int nr, char ****nm)
90 for (i = 0; (i < nr); i++)
92 handle[i] = lookup_symtab(symtab, NM[i]);
95 nblock_bc(cr, nr, handle);
101 for (i = 0; (i < nr); i++)
103 (*nm)[i] = get_symtab_handle(symtab, handle[i]);
109 static void bc_strings_resinfo(const t_commrec *cr, t_symtab *symtab,
110 int nr, t_resinfo *resinfo)
118 for (i = 0; (i < nr); i++)
120 handle[i] = lookup_symtab(symtab, resinfo[i].name);
123 nblock_bc(cr, nr, handle);
127 for (i = 0; (i < nr); i++)
129 resinfo[i].name = get_symtab_handle(symtab, handle[i]);
135 static void bc_symtab(const t_commrec *cr, t_symtab *symtab)
140 block_bc(cr, symtab->nr);
142 snew_bc(cr, symtab->symbuf, 1);
143 symbuf = symtab->symbuf;
144 symbuf->bufsize = nr;
145 snew_bc(cr, symbuf->buf, nr);
146 for (i = 0; i < nr; i++)
150 len = strlen(symbuf->buf[i]) + 1;
153 snew_bc(cr, symbuf->buf[i], len);
154 nblock_bc(cr, len, symbuf->buf[i]);
158 static void bc_block(const t_commrec *cr, t_block *block)
160 block_bc(cr, block->nr);
161 snew_bc(cr, block->index, block->nr+1);
162 nblock_bc(cr, block->nr+1, block->index);
165 static void bc_blocka(const t_commrec *cr, t_blocka *block)
167 block_bc(cr, block->nr);
168 snew_bc(cr, block->index, block->nr+1);
169 nblock_bc(cr, block->nr+1, block->index);
170 block_bc(cr, block->nra);
173 snew_bc(cr, block->a, block->nra);
174 nblock_bc(cr, block->nra, block->a);
178 static void bc_grps(const t_commrec *cr, t_grps grps[])
182 for (i = 0; (i < egcNR); i++)
184 block_bc(cr, grps[i].nr);
185 snew_bc(cr, grps[i].nm_ind, grps[i].nr);
186 nblock_bc(cr, grps[i].nr, grps[i].nm_ind);
190 static void bc_atoms(const t_commrec *cr, t_symtab *symtab, t_atoms *atoms)
194 block_bc(cr, atoms->nr);
195 snew_bc(cr, atoms->atom, atoms->nr);
196 nblock_bc(cr, atoms->nr, atoms->atom);
197 bc_strings(cr, symtab, atoms->nr, &atoms->atomname);
198 block_bc(cr, atoms->nres);
199 snew_bc(cr, atoms->resinfo, atoms->nres);
200 nblock_bc(cr, atoms->nres, atoms->resinfo);
201 bc_strings_resinfo(cr, symtab, atoms->nres, atoms->resinfo);
202 /* QMMM requires atomtypes to be known on all nodes as well */
203 bc_strings(cr, symtab, atoms->nr, &atoms->atomtype);
204 bc_strings(cr, symtab, atoms->nr, &atoms->atomtypeB);
207 static void bc_groups(const t_commrec *cr, t_symtab *symtab,
208 int natoms, gmx_groups_t *groups)
213 bc_grps(cr, groups->grps);
214 block_bc(cr, groups->ngrpname);
215 bc_strings(cr, symtab, groups->ngrpname, &groups->grpname);
216 for (g = 0; g < egcNR; g++)
220 if (groups->grpnr[g])
232 groups->grpnr[g] = NULL;
236 snew_bc(cr, groups->grpnr[g], n);
237 nblock_bc(cr, n, groups->grpnr[g]);
242 fprintf(debug, "after bc_groups\n");
246 void bcast_state(const t_commrec *cr, t_state *state)
256 /* Broadcasts the state sizes and flags from the master to all nodes
257 * in cr->mpi_comm_mygroup. The arrays are not broadcasted. */
258 block_bc(cr, state->natoms);
259 block_bc(cr, state->ngtc);
260 block_bc(cr, state->nnhpres);
261 block_bc(cr, state->nhchainlength);
262 block_bc(cr, state->flags);
263 if (state->lambda == NULL)
265 snew_bc(cr, state->lambda, efptNR)
270 /* We allocate dynamically in dd_partition_system. */
273 /* The code below is reachable only by TPI and NM, so it is not
274 tested by anything. */
276 nnht = (state->ngtc)*(state->nhchainlength);
277 nnhtp = (state->nnhpres)*(state->nhchainlength);
279 /* We still need to allocate the arrays in state for non-master
280 * ranks, which is done (implicitly via bAlloc) in the dirty,
281 * dirty nblock_abc macro. */
282 bAlloc = !MASTER(cr);
285 state->nalloc = state->natoms;
287 for (i = 0; i < estNR; i++)
289 if (state->flags & (1<<i))
293 case estLAMBDA: nblock_bc(cr, efptNR, state->lambda); break;
294 case estFEPSTATE: block_bc(cr, state->fep_state); break;
295 case estBOX: block_bc(cr, state->box); break;
296 case estBOX_REL: block_bc(cr, state->box_rel); break;
297 case estBOXV: block_bc(cr, state->boxv); break;
298 case estPRES_PREV: block_bc(cr, state->pres_prev); break;
299 case estSVIR_PREV: block_bc(cr, state->svir_prev); break;
300 case estFVIR_PREV: block_bc(cr, state->fvir_prev); break;
301 case estNH_XI: nblock_abc(cr, nnht, state->nosehoover_xi); break;
302 case estNH_VXI: nblock_abc(cr, nnht, state->nosehoover_vxi); break;
303 case estNHPRES_XI: nblock_abc(cr, nnhtp, state->nhpres_xi); break;
304 case estNHPRES_VXI: nblock_abc(cr, nnhtp, state->nhpres_vxi); break;
305 case estTC_INT: nblock_abc(cr, state->ngtc, state->therm_integral); break;
306 case estVETA: block_bc(cr, state->veta); break;
307 case estVOL0: block_bc(cr, state->vol0); break;
308 case estX: nblock_abc(cr, state->natoms, state->x); break;
309 case estV: nblock_abc(cr, state->natoms, state->v); break;
310 case estSDX: nblock_abc(cr, state->natoms, state->sd_X); break;
311 case estCGP: nblock_abc(cr, state->natoms, state->cg_p); break;
312 case estDISRE_INITF: block_bc(cr, state->hist.disre_initf); break;
313 case estDISRE_RM3TAV:
314 block_bc(cr, state->hist.ndisrepairs);
315 nblock_abc(cr, state->hist.ndisrepairs, state->hist.disre_rm3tav);
317 case estORIRE_INITF: block_bc(cr, state->hist.orire_initf); break;
319 block_bc(cr, state->hist.norire_Dtav);
320 nblock_abc(cr, state->hist.norire_Dtav, state->hist.orire_Dtav);
324 "Communication is not implemented for %s in bcast_state",
331 static void bc_ilists(const t_commrec *cr, t_ilist *ilist)
335 /* Here we only communicate the non-zero length ilists */
338 for (ftype = 0; ftype < F_NRE; ftype++)
340 if (ilist[ftype].nr > 0)
343 block_bc(cr, ilist[ftype].nr);
344 nblock_bc(cr, ilist[ftype].nr, ilist[ftype].iatoms);
352 for (ftype = 0; ftype < F_NRE; ftype++)
361 block_bc(cr, ilist[ftype].nr);
362 snew_bc(cr, ilist[ftype].iatoms, ilist[ftype].nr);
363 nblock_bc(cr, ilist[ftype].nr, ilist[ftype].iatoms);
371 fprintf(debug, "after bc_ilists\n");
375 static void bc_cmap(const t_commrec *cr, gmx_cmap_t *cmap_grid)
377 int i, j, nelem, ngrid;
379 block_bc(cr, cmap_grid->ngrid);
380 block_bc(cr, cmap_grid->grid_spacing);
382 ngrid = cmap_grid->ngrid;
383 nelem = cmap_grid->grid_spacing * cmap_grid->grid_spacing;
387 snew_bc(cr, cmap_grid->cmapdata, ngrid);
389 for (i = 0; i < ngrid; i++)
391 snew_bc(cr, cmap_grid->cmapdata[i].cmap, 4*nelem);
392 nblock_bc(cr, 4*nelem, cmap_grid->cmapdata[i].cmap);
397 static void bc_ffparams(const t_commrec *cr, gmx_ffparams_t *ffp)
401 block_bc(cr, ffp->ntypes);
402 block_bc(cr, ffp->atnr);
403 snew_bc(cr, ffp->functype, ffp->ntypes);
404 snew_bc(cr, ffp->iparams, ffp->ntypes);
405 nblock_bc(cr, ffp->ntypes, ffp->functype);
406 nblock_bc(cr, ffp->ntypes, ffp->iparams);
407 block_bc(cr, ffp->reppow);
408 block_bc(cr, ffp->fudgeQQ);
409 bc_cmap(cr, &ffp->cmap_grid);
412 static void bc_grpopts(const t_commrec *cr, t_grpopts *g)
416 block_bc(cr, g->ngtc);
417 block_bc(cr, g->ngacc);
418 block_bc(cr, g->ngfrz);
419 block_bc(cr, g->ngener);
420 snew_bc(cr, g->nrdf, g->ngtc);
421 snew_bc(cr, g->tau_t, g->ngtc);
422 snew_bc(cr, g->ref_t, g->ngtc);
423 snew_bc(cr, g->acc, g->ngacc);
424 snew_bc(cr, g->nFreeze, g->ngfrz);
425 snew_bc(cr, g->egp_flags, g->ngener*g->ngener);
427 nblock_bc(cr, g->ngtc, g->nrdf);
428 nblock_bc(cr, g->ngtc, g->tau_t);
429 nblock_bc(cr, g->ngtc, g->ref_t);
430 nblock_bc(cr, g->ngacc, g->acc);
431 nblock_bc(cr, g->ngfrz, g->nFreeze);
432 nblock_bc(cr, g->ngener*g->ngener, g->egp_flags);
433 snew_bc(cr, g->annealing, g->ngtc);
434 snew_bc(cr, g->anneal_npoints, g->ngtc);
435 snew_bc(cr, g->anneal_time, g->ngtc);
436 snew_bc(cr, g->anneal_temp, g->ngtc);
437 nblock_bc(cr, g->ngtc, g->annealing);
438 nblock_bc(cr, g->ngtc, g->anneal_npoints);
439 for (i = 0; (i < g->ngtc); i++)
441 n = g->anneal_npoints[i];
444 snew_bc(cr, g->anneal_time[i], n);
445 snew_bc(cr, g->anneal_temp[i], n);
446 nblock_bc(cr, n, g->anneal_time[i]);
447 nblock_bc(cr, n, g->anneal_temp[i]);
451 /* QMMM stuff, see inputrec */
452 block_bc(cr, g->ngQM);
453 snew_bc(cr, g->QMmethod, g->ngQM);
454 snew_bc(cr, g->QMbasis, g->ngQM);
455 snew_bc(cr, g->QMcharge, g->ngQM);
456 snew_bc(cr, g->QMmult, g->ngQM);
457 snew_bc(cr, g->bSH, g->ngQM);
458 snew_bc(cr, g->CASorbitals, g->ngQM);
459 snew_bc(cr, g->CASelectrons, g->ngQM);
460 snew_bc(cr, g->SAon, g->ngQM);
461 snew_bc(cr, g->SAoff, g->ngQM);
462 snew_bc(cr, g->SAsteps, g->ngQM);
466 nblock_bc(cr, g->ngQM, g->QMmethod);
467 nblock_bc(cr, g->ngQM, g->QMbasis);
468 nblock_bc(cr, g->ngQM, g->QMcharge);
469 nblock_bc(cr, g->ngQM, g->QMmult);
470 nblock_bc(cr, g->ngQM, g->bSH);
471 nblock_bc(cr, g->ngQM, g->CASorbitals);
472 nblock_bc(cr, g->ngQM, g->CASelectrons);
473 nblock_bc(cr, g->ngQM, g->SAon);
474 nblock_bc(cr, g->ngQM, g->SAoff);
475 nblock_bc(cr, g->ngQM, g->SAsteps);
476 /* end of QMMM stuff */
480 static void bc_cosines(const t_commrec *cr, t_cosines *cs)
483 snew_bc(cr, cs->a, cs->n);
484 snew_bc(cr, cs->phi, cs->n);
487 nblock_bc(cr, cs->n, cs->a);
488 nblock_bc(cr, cs->n, cs->phi);
492 static void bc_pull_group(const t_commrec *cr, t_pull_group *pgrp)
497 snew_bc(cr, pgrp->ind, pgrp->nat);
498 nblock_bc(cr, pgrp->nat, pgrp->ind);
500 if (pgrp->nweight > 0)
502 snew_bc(cr, pgrp->weight, pgrp->nweight);
503 nblock_bc(cr, pgrp->nweight, pgrp->weight);
507 static void bc_pull(const t_commrec *cr, t_pull *pull)
512 snew_bc(cr, pull->group, pull->ngroup);
513 for (g = 0; g < pull->ngroup; g++)
515 bc_pull_group(cr, &pull->group[g]);
517 snew_bc(cr, pull->coord, pull->ncoord);
518 nblock_bc(cr, pull->ncoord, pull->coord);
521 static void bc_rotgrp(const t_commrec *cr, t_rotgrp *rotg)
526 snew_bc(cr, rotg->ind, rotg->nat);
527 nblock_bc(cr, rotg->nat, rotg->ind);
528 snew_bc(cr, rotg->x_ref, rotg->nat);
529 nblock_bc(cr, rotg->nat, rotg->x_ref);
533 static void bc_rot(const t_commrec *cr, t_rot *rot)
538 snew_bc(cr, rot->grp, rot->ngrp);
539 for (g = 0; g < rot->ngrp; g++)
541 bc_rotgrp(cr, &rot->grp[g]);
545 static void bc_adress(const t_commrec *cr, t_adress *adress)
547 block_bc(cr, *adress);
548 if (adress->n_tf_grps > 0)
550 snew_bc(cr, adress->tf_table_index, adress->n_tf_grps);
551 nblock_bc(cr, adress->n_tf_grps, adress->tf_table_index);
553 if (adress->n_energy_grps > 0)
555 snew_bc(cr, adress->group_explicit, adress->n_energy_grps);
556 nblock_bc(cr, adress->n_energy_grps, adress->group_explicit);
560 static void bc_imd(const t_commrec *cr, t_IMD *imd)
565 snew_bc(cr, imd->ind, imd->nat);
566 nblock_bc(cr, imd->nat, imd->ind);
569 static void bc_fepvals(const t_commrec *cr, t_lambda *fep)
571 gmx_bool bAlloc = TRUE;
574 block_bc(cr, fep->nstdhdl);
575 block_bc(cr, fep->init_lambda);
576 block_bc(cr, fep->init_fep_state);
577 block_bc(cr, fep->delta_lambda);
578 block_bc(cr, fep->bPrintEnergy);
579 block_bc(cr, fep->n_lambda);
580 if (fep->n_lambda > 0)
582 snew_bc(cr, fep->all_lambda, efptNR);
583 nblock_bc(cr, efptNR, fep->all_lambda);
584 for (i = 0; i < efptNR; i++)
586 snew_bc(cr, fep->all_lambda[i], fep->n_lambda);
587 nblock_bc(cr, fep->n_lambda, fep->all_lambda[i]);
590 block_bc(cr, fep->sc_alpha);
591 block_bc(cr, fep->sc_power);
592 block_bc(cr, fep->sc_r_power);
593 block_bc(cr, fep->sc_sigma);
594 block_bc(cr, fep->sc_sigma_min);
595 block_bc(cr, fep->bScCoul);
596 nblock_bc(cr, efptNR, &(fep->separate_dvdl[0]));
597 block_bc(cr, fep->dhdl_derivatives);
598 block_bc(cr, fep->dh_hist_size);
599 block_bc(cr, fep->dh_hist_spacing);
602 fprintf(debug, "after bc_fepvals\n");
606 static void bc_expandedvals(const t_commrec *cr, t_expanded *expand, int n_lambda)
608 gmx_bool bAlloc = TRUE;
611 block_bc(cr, expand->nstexpanded);
612 block_bc(cr, expand->elamstats);
613 block_bc(cr, expand->elmcmove);
614 block_bc(cr, expand->elmceq);
615 block_bc(cr, expand->equil_n_at_lam);
616 block_bc(cr, expand->equil_wl_delta);
617 block_bc(cr, expand->equil_ratio);
618 block_bc(cr, expand->equil_steps);
619 block_bc(cr, expand->equil_samples);
620 block_bc(cr, expand->lmc_seed);
621 block_bc(cr, expand->minvar);
622 block_bc(cr, expand->minvar_const);
623 block_bc(cr, expand->c_range);
624 block_bc(cr, expand->bSymmetrizedTMatrix);
625 block_bc(cr, expand->nstTij);
626 block_bc(cr, expand->lmc_repeats);
627 block_bc(cr, expand->lmc_forced_nstart);
628 block_bc(cr, expand->gibbsdeltalam);
629 block_bc(cr, expand->wl_scale);
630 block_bc(cr, expand->wl_ratio);
631 block_bc(cr, expand->init_wl_delta);
632 block_bc(cr, expand->bInit_weights);
633 snew_bc(cr, expand->init_lambda_weights, n_lambda);
634 nblock_bc(cr, n_lambda, expand->init_lambda_weights);
635 block_bc(cr, expand->mc_temp);
638 fprintf(debug, "after bc_expandedvals\n");
642 static void bc_simtempvals(const t_commrec *cr, t_simtemp *simtemp, int n_lambda)
644 gmx_bool bAlloc = TRUE;
647 block_bc(cr, simtemp->simtemp_low);
648 block_bc(cr, simtemp->simtemp_high);
649 block_bc(cr, simtemp->eSimTempScale);
650 snew_bc(cr, simtemp->temperatures, n_lambda);
651 nblock_bc(cr, n_lambda, simtemp->temperatures);
654 fprintf(debug, "after bc_simtempvals\n");
659 static void bc_swapions(const t_commrec *cr, t_swapcoords *swap)
666 /* Broadcast ion group atom indices */
667 snew_bc(cr, swap->ind, swap->nat);
668 nblock_bc(cr, swap->nat, swap->ind);
670 /* Broadcast split groups atom indices */
671 for (i = 0; i < 2; i++)
673 snew_bc(cr, swap->ind_split[i], swap->nat_split[i]);
674 nblock_bc(cr, swap->nat_split[i], swap->ind_split[i]);
677 /* Broadcast solvent group atom indices */
678 snew_bc(cr, swap->ind_sol, swap->nat_sol);
679 nblock_bc(cr, swap->nat_sol, swap->ind_sol);
683 static void bc_inputrec(const t_commrec *cr, t_inputrec *inputrec)
685 gmx_bool bAlloc = TRUE;
688 block_bc(cr, *inputrec);
690 bc_grpopts(cr, &(inputrec->opts));
692 /* even if efep is efepNO, we need to initialize to make sure that
693 * n_lambda is set to zero */
695 snew_bc(cr, inputrec->fepvals, 1);
696 if (inputrec->efep != efepNO || inputrec->bSimTemp)
698 bc_fepvals(cr, inputrec->fepvals);
700 /* need to initialize this as well because of data checked for in the logic */
701 snew_bc(cr, inputrec->expandedvals, 1);
702 if (inputrec->bExpanded)
704 bc_expandedvals(cr, inputrec->expandedvals, inputrec->fepvals->n_lambda);
706 snew_bc(cr, inputrec->simtempvals, 1);
707 if (inputrec->bSimTemp)
709 bc_simtempvals(cr, inputrec->simtempvals, inputrec->fepvals->n_lambda);
711 if (inputrec->ePull != epullNO)
713 snew_bc(cr, inputrec->pull, 1);
714 bc_pull(cr, inputrec->pull);
718 snew_bc(cr, inputrec->rot, 1);
719 bc_rot(cr, inputrec->rot);
723 snew_bc(cr, inputrec->imd, 1);
724 bc_imd(cr, inputrec->imd);
726 for (i = 0; (i < DIM); i++)
728 bc_cosines(cr, &(inputrec->ex[i]));
729 bc_cosines(cr, &(inputrec->et[i]));
731 if (inputrec->eSwapCoords != eswapNO)
733 snew_bc(cr, inputrec->swap, 1);
734 bc_swapions(cr, inputrec->swap);
736 if (inputrec->bAdress)
738 snew_bc(cr, inputrec->adress, 1);
739 bc_adress(cr, inputrec->adress);
743 static void bc_moltype(const t_commrec *cr, t_symtab *symtab,
744 gmx_moltype_t *moltype)
746 bc_string(cr, symtab, &moltype->name);
747 bc_atoms(cr, symtab, &moltype->atoms);
750 fprintf(debug, "after bc_atoms\n");
753 bc_ilists(cr, moltype->ilist);
754 bc_block(cr, &moltype->cgs);
755 bc_blocka(cr, &moltype->excls);
758 static void bc_molblock(const t_commrec *cr, gmx_molblock_t *molb)
760 gmx_bool bAlloc = TRUE;
762 block_bc(cr, molb->type);
763 block_bc(cr, molb->nmol);
764 block_bc(cr, molb->natoms_mol);
765 block_bc(cr, molb->nposres_xA);
766 if (molb->nposres_xA > 0)
768 snew_bc(cr, molb->posres_xA, molb->nposres_xA);
769 nblock_bc(cr, molb->nposres_xA*DIM, molb->posres_xA[0]);
771 block_bc(cr, molb->nposres_xB);
772 if (molb->nposres_xB > 0)
774 snew_bc(cr, molb->posres_xB, molb->nposres_xB);
775 nblock_bc(cr, molb->nposres_xB*DIM, molb->posres_xB[0]);
779 fprintf(debug, "after bc_molblock\n");
783 static void bc_atomtypes(const t_commrec *cr, t_atomtypes *atomtypes)
787 block_bc(cr, atomtypes->nr);
791 snew_bc(cr, atomtypes->radius, nr);
792 snew_bc(cr, atomtypes->vol, nr);
793 snew_bc(cr, atomtypes->surftens, nr);
794 snew_bc(cr, atomtypes->gb_radius, nr);
795 snew_bc(cr, atomtypes->S_hct, nr);
797 nblock_bc(cr, nr, atomtypes->radius);
798 nblock_bc(cr, nr, atomtypes->vol);
799 nblock_bc(cr, nr, atomtypes->surftens);
800 nblock_bc(cr, nr, atomtypes->gb_radius);
801 nblock_bc(cr, nr, atomtypes->S_hct);
805 void bcast_ir_mtop(const t_commrec *cr, t_inputrec *inputrec, gmx_mtop_t *mtop)
810 fprintf(debug, "in bc_data\n");
812 bc_inputrec(cr, inputrec);
815 fprintf(debug, "after bc_inputrec\n");
817 bc_symtab(cr, &mtop->symtab);
820 fprintf(debug, "after bc_symtab\n");
822 bc_string(cr, &mtop->symtab, &mtop->name);
825 fprintf(debug, "after bc_name\n");
828 bc_ffparams(cr, &mtop->ffparams);
830 block_bc(cr, mtop->nmoltype);
831 snew_bc(cr, mtop->moltype, mtop->nmoltype);
832 for (i = 0; i < mtop->nmoltype; i++)
834 bc_moltype(cr, &mtop->symtab, &mtop->moltype[i]);
837 block_bc(cr, mtop->nmolblock);
838 snew_bc(cr, mtop->molblock, mtop->nmolblock);
839 for (i = 0; i < mtop->nmolblock; i++)
841 bc_molblock(cr, &mtop->molblock[i]);
844 block_bc(cr, mtop->natoms);
846 bc_atomtypes(cr, &mtop->atomtypes);
848 bc_block(cr, &mtop->mols);
849 bc_groups(cr, &mtop->symtab, mtop->natoms, &mtop->groups);