2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
5 * Copyright (c) 2001-2004, The GROMACS development team.
6 * Copyright (c) 2013,2014,2015,2016,2017,2018, by the GROMACS development team, led by
7 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
8 * and including many others, as listed in the AUTHORS file in the
9 * top-level source directory and at http://www.gromacs.org.
11 * GROMACS is free software; you can redistribute it and/or
12 * modify it under the terms of the GNU Lesser General Public License
13 * as published by the Free Software Foundation; either version 2.1
14 * of the License, or (at your option) any later version.
16 * GROMACS is distributed in the hope that it will be useful,
17 * but WITHOUT ANY WARRANTY; without even the implied warranty of
18 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
19 * Lesser General Public License for more details.
21 * You should have received a copy of the GNU Lesser General Public
22 * License along with GROMACS; if not, see
23 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
24 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
26 * If you want to redistribute modifications to GROMACS, please
27 * consider that scientific software is very special. Version
28 * control is crucial - bugs must be traceable. We will be happy to
29 * consider code for inclusion in the official distribution, but
30 * derived work must not be called official GROMACS. Details are found
31 * in the README & COPYING files - if they are missing, get the
32 * official version at http://www.gromacs.org.
34 * To help us fund GROMACS development, we humbly ask that you cite
35 * the research papers on the package. Check out http://www.gromacs.org.
37 /* This file is completely threadsafe - keep it that way! */
40 #include "broadcaststructs.h"
44 #include "gromacs/gmxlib/network.h"
45 #include "gromacs/math/vec.h"
46 #include "gromacs/mdlib/mdrun.h"
47 #include "gromacs/mdlib/tgroup.h"
48 #include "gromacs/mdtypes/awh-params.h"
49 #include "gromacs/mdtypes/commrec.h"
50 #include "gromacs/mdtypes/inputrec.h"
51 #include "gromacs/mdtypes/md_enums.h"
52 #include "gromacs/mdtypes/pull-params.h"
53 #include "gromacs/mdtypes/state.h"
54 #include "gromacs/topology/symtab.h"
55 #include "gromacs/topology/topology.h"
56 #include "gromacs/utility/fatalerror.h"
57 #include "gromacs/utility/inmemoryserializer.h"
58 #include "gromacs/utility/keyvaluetree.h"
59 #include "gromacs/utility/keyvaluetreeserializer.h"
60 #include "gromacs/utility/smalloc.h"
62 static void bc_cstring(const t_commrec *cr, char **s)
66 if (MASTER(cr) && *s != nullptr)
68 /* Size of the char buffer is string length + 1 for '\0' */
69 size = strlen(*s) + 1;
78 nblock_bc(cr, size, *s);
80 else if (!MASTER(cr) && *s != nullptr)
87 static void bc_string(const t_commrec *cr, t_symtab *symtab, char ***s)
93 handle = lookup_symtab(symtab, *s);
98 *s = get_symtab_handle(symtab, handle);
102 static void bc_strings(const t_commrec *cr, t_symtab *symtab, int nr, char ****nm)
110 for (i = 0; (i < nr); i++)
112 handle[i] = lookup_symtab(symtab, (*nm)[i]);
115 nblock_bc(cr, nr, handle);
119 snew_bc(cr, *nm, nr);
120 for (i = 0; (i < nr); i++)
122 (*nm)[i] = get_symtab_handle(symtab, handle[i]);
128 static void bc_strings_resinfo(const t_commrec *cr, t_symtab *symtab,
129 int nr, t_resinfo *resinfo)
137 for (i = 0; (i < nr); i++)
139 handle[i] = lookup_symtab(symtab, resinfo[i].name);
142 nblock_bc(cr, nr, handle);
146 for (i = 0; (i < nr); i++)
148 resinfo[i].name = get_symtab_handle(symtab, handle[i]);
154 static void bc_symtab(const t_commrec *cr, t_symtab *symtab)
159 block_bc(cr, symtab->nr);
161 snew_bc(cr, symtab->symbuf, 1);
162 symbuf = symtab->symbuf;
163 symbuf->bufsize = nr;
164 snew_bc(cr, symbuf->buf, nr);
165 for (i = 0; i < nr; i++)
169 len = strlen(symbuf->buf[i]) + 1;
172 snew_bc(cr, symbuf->buf[i], len);
173 nblock_bc(cr, len, symbuf->buf[i]);
177 static void bc_block(const t_commrec *cr, t_block *block)
179 block_bc(cr, block->nr);
180 snew_bc(cr, block->index, block->nr+1);
181 nblock_bc(cr, block->nr+1, block->index);
184 static void bc_blocka(const t_commrec *cr, t_blocka *block)
186 block_bc(cr, block->nr);
187 snew_bc(cr, block->index, block->nr+1);
188 nblock_bc(cr, block->nr+1, block->index);
189 block_bc(cr, block->nra);
192 snew_bc(cr, block->a, block->nra);
193 nblock_bc(cr, block->nra, block->a);
197 static void bc_grps(const t_commrec *cr, t_grps grps[])
201 for (i = 0; (i < egcNR); i++)
203 block_bc(cr, grps[i].nr);
204 snew_bc(cr, grps[i].nm_ind, grps[i].nr);
205 nblock_bc(cr, grps[i].nr, grps[i].nm_ind);
209 static void bc_atoms(const t_commrec *cr, t_symtab *symtab, t_atoms *atoms)
211 block_bc(cr, atoms->nr);
212 snew_bc(cr, atoms->atom, atoms->nr);
213 nblock_bc(cr, atoms->nr, atoms->atom);
214 bc_strings(cr, symtab, atoms->nr, &atoms->atomname);
215 block_bc(cr, atoms->nres);
216 snew_bc(cr, atoms->resinfo, atoms->nres);
217 nblock_bc(cr, atoms->nres, atoms->resinfo);
218 bc_strings_resinfo(cr, symtab, atoms->nres, atoms->resinfo);
219 /* QMMM requires atomtypes to be known on all nodes as well */
220 bc_strings(cr, symtab, atoms->nr, &atoms->atomtype);
221 bc_strings(cr, symtab, atoms->nr, &atoms->atomtypeB);
224 static void bc_groups(const t_commrec *cr, t_symtab *symtab,
225 int natoms, gmx_groups_t *groups)
229 bc_grps(cr, groups->grps);
230 block_bc(cr, groups->ngrpname);
231 bc_strings(cr, symtab, groups->ngrpname, &groups->grpname);
232 for (g = 0; g < egcNR; g++)
236 if (groups->grpnr[g])
248 groups->grpnr[g] = nullptr;
252 snew_bc(cr, groups->grpnr[g], n);
253 nblock_bc(cr, n, groups->grpnr[g]);
258 fprintf(debug, "after bc_groups\n");
262 template <typename AllocatorType>
263 static void bcastPaddedRVecVector(const t_commrec *cr, std::vector<gmx::RVec, AllocatorType> *v, int numAtoms)
265 v->resize(gmx::paddedRVecVectorSize(numAtoms));
266 nblock_bc(cr, numAtoms, as_rvec_array(v->data()));
269 void broadcastStateWithoutDynamics(const t_commrec *cr, t_state *state)
271 GMX_RELEASE_ASSERT(!DOMAINDECOMP(cr), "broadcastStateWithoutDynamics should only be used for special cases without domain decomposition");
278 /* Broadcasts the state sizes and flags from the master to all ranks
279 * in cr->mpi_comm_mygroup.
281 block_bc(cr, state->natoms);
282 block_bc(cr, state->flags);
284 for (int i = 0; i < estNR; i++)
286 if (state->flags & (1 << i))
291 nblock_bc(cr, efptNR, state->lambda.data());
294 block_bc(cr, state->fep_state);
297 block_bc(cr, state->box);
300 bcastPaddedRVecVector(cr, &state->x, state->natoms);
303 GMX_RELEASE_ASSERT(false, "The state has a dynamic entry, while no dynamic entries should be present");
310 static void bc_ilists(const t_commrec *cr, t_ilist *ilist)
314 /* Here we only communicate the non-zero length ilists */
317 for (ftype = 0; ftype < F_NRE; ftype++)
319 if (ilist[ftype].nr > 0)
322 block_bc(cr, ilist[ftype].nr);
323 nblock_bc(cr, ilist[ftype].nr, ilist[ftype].iatoms);
331 for (ftype = 0; ftype < F_NRE; ftype++)
340 block_bc(cr, ilist[ftype].nr);
341 snew_bc(cr, ilist[ftype].iatoms, ilist[ftype].nr);
342 nblock_bc(cr, ilist[ftype].nr, ilist[ftype].iatoms);
350 fprintf(debug, "after bc_ilists\n");
354 static void bc_cmap(const t_commrec *cr, gmx_cmap_t *cmap_grid)
358 block_bc(cr, cmap_grid->ngrid);
359 block_bc(cr, cmap_grid->grid_spacing);
361 ngrid = cmap_grid->ngrid;
362 nelem = cmap_grid->grid_spacing * cmap_grid->grid_spacing;
366 snew_bc(cr, cmap_grid->cmapdata, ngrid);
368 for (i = 0; i < ngrid; i++)
370 snew_bc(cr, cmap_grid->cmapdata[i].cmap, 4*nelem);
371 nblock_bc(cr, 4*nelem, cmap_grid->cmapdata[i].cmap);
376 static void bc_ffparams(const t_commrec *cr, gmx_ffparams_t *ffp)
378 block_bc(cr, ffp->ntypes);
379 block_bc(cr, ffp->atnr);
380 snew_bc(cr, ffp->functype, ffp->ntypes);
381 snew_bc(cr, ffp->iparams, ffp->ntypes);
382 nblock_bc(cr, ffp->ntypes, ffp->functype);
383 nblock_bc(cr, ffp->ntypes, ffp->iparams);
384 block_bc(cr, ffp->reppow);
385 block_bc(cr, ffp->fudgeQQ);
386 bc_cmap(cr, &ffp->cmap_grid);
389 static void bc_grpopts(const t_commrec *cr, t_grpopts *g)
393 block_bc(cr, g->ngtc);
394 block_bc(cr, g->ngacc);
395 block_bc(cr, g->ngfrz);
396 block_bc(cr, g->ngener);
397 snew_bc(cr, g->nrdf, g->ngtc);
398 snew_bc(cr, g->tau_t, g->ngtc);
399 snew_bc(cr, g->ref_t, g->ngtc);
400 snew_bc(cr, g->acc, g->ngacc);
401 snew_bc(cr, g->nFreeze, g->ngfrz);
402 snew_bc(cr, g->egp_flags, g->ngener*g->ngener);
404 nblock_bc(cr, g->ngtc, g->nrdf);
405 nblock_bc(cr, g->ngtc, g->tau_t);
406 nblock_bc(cr, g->ngtc, g->ref_t);
407 nblock_bc(cr, g->ngacc, g->acc);
408 nblock_bc(cr, g->ngfrz, g->nFreeze);
409 nblock_bc(cr, g->ngener*g->ngener, g->egp_flags);
410 snew_bc(cr, g->annealing, g->ngtc);
411 snew_bc(cr, g->anneal_npoints, g->ngtc);
412 snew_bc(cr, g->anneal_time, g->ngtc);
413 snew_bc(cr, g->anneal_temp, g->ngtc);
414 nblock_bc(cr, g->ngtc, g->annealing);
415 nblock_bc(cr, g->ngtc, g->anneal_npoints);
416 for (i = 0; (i < g->ngtc); i++)
418 n = g->anneal_npoints[i];
421 snew_bc(cr, g->anneal_time[i], n);
422 snew_bc(cr, g->anneal_temp[i], n);
423 nblock_bc(cr, n, g->anneal_time[i]);
424 nblock_bc(cr, n, g->anneal_temp[i]);
428 /* QMMM stuff, see inputrec */
429 block_bc(cr, g->ngQM);
430 snew_bc(cr, g->QMmethod, g->ngQM);
431 snew_bc(cr, g->QMbasis, g->ngQM);
432 snew_bc(cr, g->QMcharge, g->ngQM);
433 snew_bc(cr, g->QMmult, g->ngQM);
434 snew_bc(cr, g->bSH, g->ngQM);
435 snew_bc(cr, g->CASorbitals, g->ngQM);
436 snew_bc(cr, g->CASelectrons, g->ngQM);
437 snew_bc(cr, g->SAon, g->ngQM);
438 snew_bc(cr, g->SAoff, g->ngQM);
439 snew_bc(cr, g->SAsteps, g->ngQM);
443 nblock_bc(cr, g->ngQM, g->QMmethod);
444 nblock_bc(cr, g->ngQM, g->QMbasis);
445 nblock_bc(cr, g->ngQM, g->QMcharge);
446 nblock_bc(cr, g->ngQM, g->QMmult);
447 nblock_bc(cr, g->ngQM, g->bSH);
448 nblock_bc(cr, g->ngQM, g->CASorbitals);
449 nblock_bc(cr, g->ngQM, g->CASelectrons);
450 nblock_bc(cr, g->ngQM, g->SAon);
451 nblock_bc(cr, g->ngQM, g->SAoff);
452 nblock_bc(cr, g->ngQM, g->SAsteps);
453 /* end of QMMM stuff */
457 static void bc_awhBias(const t_commrec *cr, gmx::AwhBiasParams *awhBiasParams)
459 block_bc(cr, *awhBiasParams);
461 snew_bc(cr, awhBiasParams->dimParams, awhBiasParams->ndim);
462 nblock_bc(cr, awhBiasParams->ndim, awhBiasParams->dimParams);
465 static void bc_awh(const t_commrec *cr, gmx::AwhParams *awhParams)
469 block_bc(cr, *awhParams);
470 snew_bc(cr, awhParams->awhBiasParams, awhParams->numBias);
471 for (k = 0; k < awhParams->numBias; k++)
473 bc_awhBias(cr, &awhParams->awhBiasParams[k]);
477 static void bc_pull_group(const t_commrec *cr, t_pull_group *pgrp)
482 snew_bc(cr, pgrp->ind, pgrp->nat);
483 nblock_bc(cr, pgrp->nat, pgrp->ind);
485 if (pgrp->nweight > 0)
487 snew_bc(cr, pgrp->weight, pgrp->nweight);
488 nblock_bc(cr, pgrp->nweight, pgrp->weight);
492 static void bc_pull(const t_commrec *cr, pull_params_t *pull)
497 snew_bc(cr, pull->group, pull->ngroup);
498 for (g = 0; g < pull->ngroup; g++)
500 bc_pull_group(cr, &pull->group[g]);
502 snew_bc(cr, pull->coord, pull->ncoord);
503 nblock_bc(cr, pull->ncoord, pull->coord);
504 for (int c = 0; c < pull->ncoord; c++)
508 pull->coord[c].externalPotentialProvider = nullptr;
510 if (pull->coord[c].eType == epullEXTERNAL)
512 bc_cstring(cr, &pull->coord[c].externalPotentialProvider);
517 static void bc_rotgrp(const t_commrec *cr, t_rotgrp *rotg)
522 snew_bc(cr, rotg->ind, rotg->nat);
523 nblock_bc(cr, rotg->nat, rotg->ind);
524 snew_bc(cr, rotg->x_ref, rotg->nat);
525 nblock_bc(cr, rotg->nat, rotg->x_ref);
529 static void bc_rot(const t_commrec *cr, t_rot *rot)
534 snew_bc(cr, rot->grp, rot->ngrp);
535 for (g = 0; g < rot->ngrp; g++)
537 bc_rotgrp(cr, &rot->grp[g]);
541 static void bc_imd(const t_commrec *cr, t_IMD *imd)
544 snew_bc(cr, imd->ind, imd->nat);
545 nblock_bc(cr, imd->nat, imd->ind);
548 static void bc_fepvals(const t_commrec *cr, t_lambda *fep)
552 block_bc(cr, fep->nstdhdl);
553 block_bc(cr, fep->init_lambda);
554 block_bc(cr, fep->init_fep_state);
555 block_bc(cr, fep->delta_lambda);
556 block_bc(cr, fep->edHdLPrintEnergy);
557 block_bc(cr, fep->n_lambda);
558 if (fep->n_lambda > 0)
560 snew_bc(cr, fep->all_lambda, efptNR);
561 nblock_bc(cr, efptNR, fep->all_lambda);
562 for (i = 0; i < efptNR; i++)
564 snew_bc(cr, fep->all_lambda[i], fep->n_lambda);
565 nblock_bc(cr, fep->n_lambda, fep->all_lambda[i]);
568 block_bc(cr, fep->sc_alpha);
569 block_bc(cr, fep->sc_power);
570 block_bc(cr, fep->sc_r_power);
571 block_bc(cr, fep->sc_sigma);
572 block_bc(cr, fep->sc_sigma_min);
573 block_bc(cr, fep->bScCoul);
574 nblock_bc(cr, efptNR, &(fep->separate_dvdl[0]));
575 block_bc(cr, fep->dhdl_derivatives);
576 block_bc(cr, fep->dh_hist_size);
577 block_bc(cr, fep->dh_hist_spacing);
580 fprintf(debug, "after bc_fepvals\n");
584 static void bc_expandedvals(const t_commrec *cr, t_expanded *expand, int n_lambda)
586 block_bc(cr, expand->nstexpanded);
587 block_bc(cr, expand->elamstats);
588 block_bc(cr, expand->elmcmove);
589 block_bc(cr, expand->elmceq);
590 block_bc(cr, expand->equil_n_at_lam);
591 block_bc(cr, expand->equil_wl_delta);
592 block_bc(cr, expand->equil_ratio);
593 block_bc(cr, expand->equil_steps);
594 block_bc(cr, expand->equil_samples);
595 block_bc(cr, expand->lmc_seed);
596 block_bc(cr, expand->minvar);
597 block_bc(cr, expand->minvar_const);
598 block_bc(cr, expand->c_range);
599 block_bc(cr, expand->bSymmetrizedTMatrix);
600 block_bc(cr, expand->nstTij);
601 block_bc(cr, expand->lmc_repeats);
602 block_bc(cr, expand->lmc_forced_nstart);
603 block_bc(cr, expand->gibbsdeltalam);
604 block_bc(cr, expand->wl_scale);
605 block_bc(cr, expand->wl_ratio);
606 block_bc(cr, expand->init_wl_delta);
607 block_bc(cr, expand->bInit_weights);
608 snew_bc(cr, expand->init_lambda_weights, n_lambda);
609 nblock_bc(cr, n_lambda, expand->init_lambda_weights);
610 block_bc(cr, expand->mc_temp);
613 fprintf(debug, "after bc_expandedvals\n");
617 static void bc_simtempvals(const t_commrec *cr, t_simtemp *simtemp, int n_lambda)
619 block_bc(cr, simtemp->simtemp_low);
620 block_bc(cr, simtemp->simtemp_high);
621 block_bc(cr, simtemp->eSimTempScale);
622 snew_bc(cr, simtemp->temperatures, n_lambda);
623 nblock_bc(cr, n_lambda, simtemp->temperatures);
626 fprintf(debug, "after bc_simtempvals\n");
631 static void bc_swapions(const t_commrec *cr, t_swapcoords *swap)
635 /* Broadcast atom indices for split groups, solvent group, and for all user-defined swap groups */
636 snew_bc(cr, swap->grp, swap->ngrp);
637 for (int i = 0; i < swap->ngrp; i++)
639 t_swapGroup *g = &swap->grp[i];
642 snew_bc(cr, g->ind, g->nat);
643 nblock_bc(cr, g->nat, g->ind);
648 len = strlen(g->molname);
651 snew_bc(cr, g->molname, len);
652 nblock_bc(cr, len, g->molname);
657 static void bc_inputrec(const t_commrec *cr, t_inputrec *inputrec)
659 // Note that this overwrites pointers in inputrec, so all pointer fields
660 // Must be initialized separately below.
661 block_bc(cr, *inputrec);
664 gmx::InMemorySerializer serializer;
665 gmx::serializeKeyValueTree(*inputrec->params, &serializer);
666 std::vector<char> buffer = serializer.finishAndGetBuffer();
667 size_t size = buffer.size();
669 nblock_bc(cr, size, buffer.data());
673 // block_bc() above overwrites the old pointer, so set it to a
674 // reasonable value in case code below throws.
675 // cppcheck-suppress redundantAssignment
676 inputrec->params = nullptr;
677 std::vector<char> buffer;
680 nblock_abc(cr, size, &buffer);
681 gmx::InMemoryDeserializer serializer(buffer);
682 // cppcheck-suppress redundantAssignment
683 inputrec->params = new gmx::KeyValueTreeObject(
684 gmx::deserializeKeyValueTree(&serializer));
687 bc_grpopts(cr, &(inputrec->opts));
689 /* even if efep is efepNO, we need to initialize to make sure that
690 * n_lambda is set to zero */
692 snew_bc(cr, inputrec->fepvals, 1);
693 if (inputrec->efep != efepNO || inputrec->bSimTemp)
695 bc_fepvals(cr, inputrec->fepvals);
697 /* need to initialize this as well because of data checked for in the logic */
698 snew_bc(cr, inputrec->expandedvals, 1);
699 if (inputrec->bExpanded)
701 bc_expandedvals(cr, inputrec->expandedvals, inputrec->fepvals->n_lambda);
703 snew_bc(cr, inputrec->simtempvals, 1);
704 if (inputrec->bSimTemp)
706 bc_simtempvals(cr, inputrec->simtempvals, inputrec->fepvals->n_lambda);
710 snew_bc(cr, inputrec->pull, 1);
711 bc_pull(cr, inputrec->pull);
713 if (inputrec->bDoAwh)
715 snew_bc(cr, inputrec->awhParams, 1);
716 bc_awh(cr, inputrec->awhParams);
721 snew_bc(cr, inputrec->rot, 1);
722 bc_rot(cr, inputrec->rot);
726 snew_bc(cr, inputrec->imd, 1);
727 bc_imd(cr, inputrec->imd);
729 if (inputrec->eSwapCoords != eswapNO)
731 snew_bc(cr, inputrec->swap, 1);
732 bc_swapions(cr, inputrec->swap);
736 static void bc_moltype(const t_commrec *cr, t_symtab *symtab,
737 gmx_moltype_t *moltype)
739 bc_string(cr, symtab, &moltype->name);
740 bc_atoms(cr, symtab, &moltype->atoms);
743 fprintf(debug, "after bc_atoms\n");
746 bc_ilists(cr, moltype->ilist);
747 bc_block(cr, &moltype->cgs);
748 bc_blocka(cr, &moltype->excls);
751 static void bc_molblock(const t_commrec *cr, gmx_molblock_t *molb)
754 if (molb->nposres_xA > 0)
756 snew_bc(cr, molb->posres_xA, molb->nposres_xA);
757 nblock_bc(cr, molb->nposres_xA*DIM, molb->posres_xA[0]);
759 if (molb->nposres_xB > 0)
761 snew_bc(cr, molb->posres_xB, molb->nposres_xB);
762 nblock_bc(cr, molb->nposres_xB*DIM, molb->posres_xB[0]);
766 fprintf(debug, "after bc_molblock\n");
770 static void bc_atomtypes(const t_commrec *cr, t_atomtypes *atomtypes)
772 block_bc(cr, atomtypes->nr);
775 /*! \brief Broadcasts ir and mtop from the master to all nodes in
776 * cr->mpi_comm_mygroup. */
778 void bcast_ir_mtop(const t_commrec *cr, t_inputrec *inputrec, gmx_mtop_t *mtop)
783 fprintf(debug, "in bc_data\n");
785 bc_inputrec(cr, inputrec);
788 fprintf(debug, "after bc_inputrec\n");
790 bc_symtab(cr, &mtop->symtab);
793 fprintf(debug, "after bc_symtab\n");
795 bc_string(cr, &mtop->symtab, &mtop->name);
798 fprintf(debug, "after bc_name\n");
801 bc_ffparams(cr, &mtop->ffparams);
803 block_bc(cr, mtop->nmoltype);
804 snew_bc(cr, mtop->moltype, mtop->nmoltype);
805 for (i = 0; i < mtop->nmoltype; i++)
807 bc_moltype(cr, &mtop->symtab, &mtop->moltype[i]);
810 block_bc(cr, mtop->bIntermolecularInteractions);
811 if (mtop->bIntermolecularInteractions)
813 snew_bc(cr, mtop->intermolecular_ilist, F_NRE);
814 bc_ilists(cr, mtop->intermolecular_ilist);
817 block_bc(cr, mtop->nmolblock);
818 snew_bc(cr, mtop->molblock, mtop->nmolblock);
819 for (i = 0; i < mtop->nmolblock; i++)
821 bc_molblock(cr, &mtop->molblock[i]);
824 block_bc(cr, mtop->natoms);
826 bc_atomtypes(cr, &mtop->atomtypes);
828 bc_block(cr, &mtop->mols);
829 bc_groups(cr, &mtop->symtab, mtop->natoms, &mtop->groups);
832 void init_parallel(t_commrec *cr, t_inputrec *inputrec,
835 bcast_ir_mtop(cr, inputrec, mtop);