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37 /* This file is completely threadsafe - keep it that way! */
40 #include "broadcaststructs.h"
46 #include "gromacs/gmxlib/network.h"
47 #include "gromacs/math/vec.h"
48 #include "gromacs/mdlib/tgroup.h"
49 #include "gromacs/mdtypes/awh_params.h"
50 #include "gromacs/mdtypes/commrec.h"
51 #include "gromacs/mdtypes/inputrec.h"
52 #include "gromacs/mdtypes/md_enums.h"
53 #include "gromacs/mdtypes/pull_params.h"
54 #include "gromacs/mdtypes/state.h"
55 #include "gromacs/topology/mtop_util.h"
56 #include "gromacs/topology/symtab.h"
57 #include "gromacs/topology/topology.h"
58 #include "gromacs/utility/fatalerror.h"
59 #include "gromacs/utility/inmemoryserializer.h"
60 #include "gromacs/utility/keyvaluetree.h"
61 #include "gromacs/utility/keyvaluetreeserializer.h"
62 #include "gromacs/utility/smalloc.h"
64 static void bc_cstring(const t_commrec *cr, char **s)
68 if (MASTER(cr) && *s != nullptr)
70 /* Size of the char buffer is string length + 1 for '\0' */
71 size = strlen(*s) + 1;
80 nblock_bc(cr, size, *s);
82 else if (!MASTER(cr) && *s != nullptr)
89 static void bc_string(const t_commrec *cr, t_symtab *symtab, char ***s)
95 handle = lookup_symtab(symtab, *s);
100 *s = get_symtab_handle(symtab, handle);
104 static void bc_strings(const t_commrec *cr, t_symtab *symtab, int nr, char ****nm)
112 for (i = 0; (i < nr); i++)
114 handle[i] = lookup_symtab(symtab, (*nm)[i]);
117 nblock_bc(cr, nr, handle);
121 snew_bc(cr, *nm, nr);
122 for (i = 0; (i < nr); i++)
124 (*nm)[i] = get_symtab_handle(symtab, handle[i]);
130 static void bc_strings_resinfo(const t_commrec *cr, t_symtab *symtab,
131 int nr, t_resinfo *resinfo)
139 for (i = 0; (i < nr); i++)
141 handle[i] = lookup_symtab(symtab, resinfo[i].name);
144 nblock_bc(cr, nr, handle);
148 for (i = 0; (i < nr); i++)
150 resinfo[i].name = get_symtab_handle(symtab, handle[i]);
156 static void bc_symtab(const t_commrec *cr, t_symtab *symtab)
161 block_bc(cr, symtab->nr);
163 snew_bc(cr, symtab->symbuf, 1);
164 symbuf = symtab->symbuf;
165 symbuf->bufsize = nr;
166 snew_bc(cr, symbuf->buf, nr);
167 for (i = 0; i < nr; i++)
171 len = strlen(symbuf->buf[i]) + 1;
174 snew_bc(cr, symbuf->buf[i], len);
175 nblock_bc(cr, len, symbuf->buf[i]);
179 static void bc_block(const t_commrec *cr, t_block *block)
181 block_bc(cr, block->nr);
182 snew_bc(cr, block->index, block->nr+1);
183 nblock_bc(cr, block->nr+1, block->index);
186 static void bc_blocka(const t_commrec *cr, t_blocka *block)
188 block_bc(cr, block->nr);
189 snew_bc(cr, block->index, block->nr+1);
190 nblock_bc(cr, block->nr+1, block->index);
191 block_bc(cr, block->nra);
194 snew_bc(cr, block->a, block->nra);
195 nblock_bc(cr, block->nra, block->a);
199 static void bc_grps(const t_commrec *cr, t_grps grps[])
203 for (i = 0; (i < egcNR); i++)
205 block_bc(cr, grps[i].nr);
206 snew_bc(cr, grps[i].nm_ind, grps[i].nr);
207 nblock_bc(cr, grps[i].nr, grps[i].nm_ind);
211 static void bc_atoms(const t_commrec *cr, t_symtab *symtab, t_atoms *atoms)
213 block_bc(cr, atoms->nr);
214 snew_bc(cr, atoms->atom, atoms->nr);
215 nblock_bc(cr, atoms->nr, atoms->atom);
216 bc_strings(cr, symtab, atoms->nr, &atoms->atomname);
217 block_bc(cr, atoms->nres);
218 snew_bc(cr, atoms->resinfo, atoms->nres);
219 nblock_bc(cr, atoms->nres, atoms->resinfo);
220 bc_strings_resinfo(cr, symtab, atoms->nres, atoms->resinfo);
221 /* QMMM requires atomtypes to be known on all nodes as well */
222 bc_strings(cr, symtab, atoms->nr, &atoms->atomtype);
223 bc_strings(cr, symtab, atoms->nr, &atoms->atomtypeB);
226 static void bc_groups(const t_commrec *cr, t_symtab *symtab,
227 int natoms, gmx_groups_t *groups)
231 bc_grps(cr, groups->grps);
232 block_bc(cr, groups->ngrpname);
233 bc_strings(cr, symtab, groups->ngrpname, &groups->grpname);
234 for (g = 0; g < egcNR; g++)
238 if (groups->grpnr[g])
250 groups->grpnr[g] = nullptr;
254 snew_bc(cr, groups->grpnr[g], n);
255 nblock_bc(cr, n, groups->grpnr[g]);
260 fprintf(debug, "after bc_groups\n");
264 template <typename AllocatorType>
265 static void bcastPaddedRVecVector(const t_commrec *cr, gmx::PaddedVector<gmx::RVec, AllocatorType> *v, int numAtoms)
267 v->resizeWithPadding(numAtoms);
268 nblock_bc(cr, makeArrayRef(*v));
271 void broadcastStateWithoutDynamics(const t_commrec *cr, t_state *state)
273 GMX_RELEASE_ASSERT(!DOMAINDECOMP(cr), "broadcastStateWithoutDynamics should only be used for special cases without domain decomposition");
280 /* Broadcasts the state sizes and flags from the master to all ranks
281 * in cr->mpi_comm_mygroup.
283 block_bc(cr, state->natoms);
284 block_bc(cr, state->flags);
286 for (int i = 0; i < estNR; i++)
288 if (state->flags & (1 << i))
293 nblock_bc(cr, efptNR, state->lambda.data());
296 block_bc(cr, state->fep_state);
299 block_bc(cr, state->box);
302 bcastPaddedRVecVector(cr, &state->x, state->natoms);
305 GMX_RELEASE_ASSERT(false, "The state has a dynamic entry, while no dynamic entries should be present");
312 static void bc_ilists(const t_commrec *cr, InteractionLists *ilist)
316 /* Here we only communicate the non-zero length ilists */
319 for (ftype = 0; ftype < F_NRE; ftype++)
321 if ((*ilist)[ftype].size() > 0)
324 int nr = (*ilist)[ftype].size();
326 nblock_bc(cr, nr, (*ilist)[ftype].iatoms.data());
334 for (ftype = 0; ftype < F_NRE; ftype++)
336 (*ilist)[ftype].iatoms.clear();
345 (*ilist)[ftype].iatoms.resize(nr);
346 nblock_bc(cr, nr, (*ilist)[ftype].iatoms.data());
354 fprintf(debug, "after bc_ilists\n");
358 static void bc_cmap(const t_commrec *cr, gmx_cmap_t *cmap_grid)
360 int ngrid = cmap_grid->cmapdata.size();
362 block_bc(cr, cmap_grid->grid_spacing);
364 int nelem = cmap_grid->grid_spacing * cmap_grid->grid_spacing;
370 cmap_grid->cmapdata.resize(ngrid);
373 for (int i = 0; i < ngrid; i++)
375 nblock_abc(cr, 4*nelem, &cmap_grid->cmapdata[i].cmap);
380 static void bc_ffparams(const t_commrec *cr, gmx_ffparams_t *ffp)
382 int numTypes = ffp->numTypes();
383 block_bc(cr, numTypes);
384 block_bc(cr, ffp->atnr);
385 nblock_abc(cr, numTypes, &ffp->functype);
386 nblock_abc(cr, numTypes, &ffp->iparams);
387 block_bc(cr, ffp->reppow);
388 block_bc(cr, ffp->fudgeQQ);
389 bc_cmap(cr, &ffp->cmap_grid);
392 static void bc_grpopts(const t_commrec *cr, t_grpopts *g)
396 block_bc(cr, g->ngtc);
397 block_bc(cr, g->ngacc);
398 block_bc(cr, g->ngfrz);
399 block_bc(cr, g->ngener);
400 snew_bc(cr, g->nrdf, g->ngtc);
401 snew_bc(cr, g->tau_t, g->ngtc);
402 snew_bc(cr, g->ref_t, g->ngtc);
403 snew_bc(cr, g->acc, g->ngacc);
404 snew_bc(cr, g->nFreeze, g->ngfrz);
405 snew_bc(cr, g->egp_flags, g->ngener*g->ngener);
407 nblock_bc(cr, g->ngtc, g->nrdf);
408 nblock_bc(cr, g->ngtc, g->tau_t);
409 nblock_bc(cr, g->ngtc, g->ref_t);
410 nblock_bc(cr, g->ngacc, g->acc);
411 nblock_bc(cr, g->ngfrz, g->nFreeze);
412 nblock_bc(cr, g->ngener*g->ngener, g->egp_flags);
413 snew_bc(cr, g->annealing, g->ngtc);
414 snew_bc(cr, g->anneal_npoints, g->ngtc);
415 snew_bc(cr, g->anneal_time, g->ngtc);
416 snew_bc(cr, g->anneal_temp, g->ngtc);
417 nblock_bc(cr, g->ngtc, g->annealing);
418 nblock_bc(cr, g->ngtc, g->anneal_npoints);
419 for (i = 0; (i < g->ngtc); i++)
421 n = g->anneal_npoints[i];
424 snew_bc(cr, g->anneal_time[i], n);
425 snew_bc(cr, g->anneal_temp[i], n);
426 nblock_bc(cr, n, g->anneal_time[i]);
427 nblock_bc(cr, n, g->anneal_temp[i]);
431 /* QMMM stuff, see inputrec */
432 block_bc(cr, g->ngQM);
433 snew_bc(cr, g->QMmethod, g->ngQM);
434 snew_bc(cr, g->QMbasis, g->ngQM);
435 snew_bc(cr, g->QMcharge, g->ngQM);
436 snew_bc(cr, g->QMmult, g->ngQM);
437 snew_bc(cr, g->bSH, g->ngQM);
438 snew_bc(cr, g->CASorbitals, g->ngQM);
439 snew_bc(cr, g->CASelectrons, g->ngQM);
440 snew_bc(cr, g->SAon, g->ngQM);
441 snew_bc(cr, g->SAoff, g->ngQM);
442 snew_bc(cr, g->SAsteps, g->ngQM);
446 nblock_bc(cr, g->ngQM, g->QMmethod);
447 nblock_bc(cr, g->ngQM, g->QMbasis);
448 nblock_bc(cr, g->ngQM, g->QMcharge);
449 nblock_bc(cr, g->ngQM, g->QMmult);
450 nblock_bc(cr, g->ngQM, g->bSH);
451 nblock_bc(cr, g->ngQM, g->CASorbitals);
452 nblock_bc(cr, g->ngQM, g->CASelectrons);
453 nblock_bc(cr, g->ngQM, g->SAon);
454 nblock_bc(cr, g->ngQM, g->SAoff);
455 nblock_bc(cr, g->ngQM, g->SAsteps);
456 /* end of QMMM stuff */
460 static void bc_awhBias(const t_commrec *cr, gmx::AwhBiasParams *awhBiasParams)
462 block_bc(cr, *awhBiasParams);
464 snew_bc(cr, awhBiasParams->dimParams, awhBiasParams->ndim);
465 nblock_bc(cr, awhBiasParams->ndim, awhBiasParams->dimParams);
468 static void bc_awh(const t_commrec *cr, gmx::AwhParams *awhParams)
472 block_bc(cr, *awhParams);
473 snew_bc(cr, awhParams->awhBiasParams, awhParams->numBias);
474 for (k = 0; k < awhParams->numBias; k++)
476 bc_awhBias(cr, &awhParams->awhBiasParams[k]);
480 static void bc_pull_group(const t_commrec *cr, t_pull_group *pgrp)
485 snew_bc(cr, pgrp->ind, pgrp->nat);
486 nblock_bc(cr, pgrp->nat, pgrp->ind);
488 if (pgrp->nweight > 0)
490 snew_bc(cr, pgrp->weight, pgrp->nweight);
491 nblock_bc(cr, pgrp->nweight, pgrp->weight);
495 static void bc_pull(const t_commrec *cr, pull_params_t *pull)
500 snew_bc(cr, pull->group, pull->ngroup);
501 for (g = 0; g < pull->ngroup; g++)
503 bc_pull_group(cr, &pull->group[g]);
505 snew_bc(cr, pull->coord, pull->ncoord);
506 nblock_bc(cr, pull->ncoord, pull->coord);
507 for (int c = 0; c < pull->ncoord; c++)
511 pull->coord[c].externalPotentialProvider = nullptr;
513 if (pull->coord[c].eType == epullEXTERNAL)
515 bc_cstring(cr, &pull->coord[c].externalPotentialProvider);
520 static void bc_rotgrp(const t_commrec *cr, t_rotgrp *rotg)
525 snew_bc(cr, rotg->ind, rotg->nat);
526 nblock_bc(cr, rotg->nat, rotg->ind);
527 snew_bc(cr, rotg->x_ref, rotg->nat);
528 nblock_bc(cr, rotg->nat, rotg->x_ref);
532 static void bc_rot(const t_commrec *cr, t_rot *rot)
537 snew_bc(cr, rot->grp, rot->ngrp);
538 for (g = 0; g < rot->ngrp; g++)
540 bc_rotgrp(cr, &rot->grp[g]);
544 static void bc_imd(const t_commrec *cr, t_IMD *imd)
547 snew_bc(cr, imd->ind, imd->nat);
548 nblock_bc(cr, imd->nat, imd->ind);
551 static void bc_fepvals(const t_commrec *cr, t_lambda *fep)
555 block_bc(cr, fep->nstdhdl);
556 block_bc(cr, fep->init_lambda);
557 block_bc(cr, fep->init_fep_state);
558 block_bc(cr, fep->delta_lambda);
559 block_bc(cr, fep->edHdLPrintEnergy);
560 block_bc(cr, fep->n_lambda);
561 if (fep->n_lambda > 0)
563 snew_bc(cr, fep->all_lambda, efptNR);
564 nblock_bc(cr, efptNR, fep->all_lambda);
565 for (i = 0; i < efptNR; i++)
567 snew_bc(cr, fep->all_lambda[i], fep->n_lambda);
568 nblock_bc(cr, fep->n_lambda, fep->all_lambda[i]);
571 block_bc(cr, fep->sc_alpha);
572 block_bc(cr, fep->sc_power);
573 block_bc(cr, fep->sc_r_power);
574 block_bc(cr, fep->sc_sigma);
575 block_bc(cr, fep->sc_sigma_min);
576 block_bc(cr, fep->bScCoul);
577 nblock_bc(cr, efptNR, &(fep->separate_dvdl[0]));
578 block_bc(cr, fep->dhdl_derivatives);
579 block_bc(cr, fep->dh_hist_size);
580 block_bc(cr, fep->dh_hist_spacing);
583 fprintf(debug, "after bc_fepvals\n");
587 static void bc_expandedvals(const t_commrec *cr, t_expanded *expand, int n_lambda)
589 block_bc(cr, expand->nstexpanded);
590 block_bc(cr, expand->elamstats);
591 block_bc(cr, expand->elmcmove);
592 block_bc(cr, expand->elmceq);
593 block_bc(cr, expand->equil_n_at_lam);
594 block_bc(cr, expand->equil_wl_delta);
595 block_bc(cr, expand->equil_ratio);
596 block_bc(cr, expand->equil_steps);
597 block_bc(cr, expand->equil_samples);
598 block_bc(cr, expand->lmc_seed);
599 block_bc(cr, expand->minvar);
600 block_bc(cr, expand->minvar_const);
601 block_bc(cr, expand->c_range);
602 block_bc(cr, expand->bSymmetrizedTMatrix);
603 block_bc(cr, expand->nstTij);
604 block_bc(cr, expand->lmc_repeats);
605 block_bc(cr, expand->lmc_forced_nstart);
606 block_bc(cr, expand->gibbsdeltalam);
607 block_bc(cr, expand->wl_scale);
608 block_bc(cr, expand->wl_ratio);
609 block_bc(cr, expand->init_wl_delta);
610 block_bc(cr, expand->bInit_weights);
611 snew_bc(cr, expand->init_lambda_weights, n_lambda);
612 nblock_bc(cr, n_lambda, expand->init_lambda_weights);
613 block_bc(cr, expand->mc_temp);
616 fprintf(debug, "after bc_expandedvals\n");
620 static void bc_simtempvals(const t_commrec *cr, t_simtemp *simtemp, int n_lambda)
622 block_bc(cr, simtemp->simtemp_low);
623 block_bc(cr, simtemp->simtemp_high);
624 block_bc(cr, simtemp->eSimTempScale);
625 snew_bc(cr, simtemp->temperatures, n_lambda);
626 nblock_bc(cr, n_lambda, simtemp->temperatures);
629 fprintf(debug, "after bc_simtempvals\n");
634 static void bc_swapions(const t_commrec *cr, t_swapcoords *swap)
638 /* Broadcast atom indices for split groups, solvent group, and for all user-defined swap groups */
639 snew_bc(cr, swap->grp, swap->ngrp);
640 for (int i = 0; i < swap->ngrp; i++)
642 t_swapGroup *g = &swap->grp[i];
645 snew_bc(cr, g->ind, g->nat);
646 nblock_bc(cr, g->nat, g->ind);
651 len = strlen(g->molname);
654 snew_bc(cr, g->molname, len);
655 nblock_bc(cr, len, g->molname);
660 static void bc_inputrec(const t_commrec *cr, t_inputrec *inputrec)
662 // Note that this overwrites pointers in inputrec, so all pointer fields
663 // Must be initialized separately below.
664 block_bc(cr, *inputrec);
667 gmx::InMemorySerializer serializer;
668 gmx::serializeKeyValueTree(*inputrec->params, &serializer);
669 std::vector<char> buffer = serializer.finishAndGetBuffer();
670 size_t size = buffer.size();
672 nblock_bc(cr, size, buffer.data());
676 // block_bc() above overwrites the old pointer, so set it to a
677 // reasonable value in case code below throws.
678 inputrec->params = nullptr;
679 std::vector<char> buffer;
682 nblock_abc(cr, size, &buffer);
683 gmx::InMemoryDeserializer serializer(buffer);
684 inputrec->params = new gmx::KeyValueTreeObject(
685 gmx::deserializeKeyValueTree(&serializer));
688 bc_grpopts(cr, &(inputrec->opts));
690 /* even if efep is efepNO, we need to initialize to make sure that
691 * n_lambda is set to zero */
693 snew_bc(cr, inputrec->fepvals, 1);
694 if (inputrec->efep != efepNO || inputrec->bSimTemp)
696 bc_fepvals(cr, inputrec->fepvals);
698 /* need to initialize this as well because of data checked for in the logic */
699 snew_bc(cr, inputrec->expandedvals, 1);
700 if (inputrec->bExpanded)
702 bc_expandedvals(cr, inputrec->expandedvals, inputrec->fepvals->n_lambda);
704 snew_bc(cr, inputrec->simtempvals, 1);
705 if (inputrec->bSimTemp)
707 bc_simtempvals(cr, inputrec->simtempvals, inputrec->fepvals->n_lambda);
711 snew_bc(cr, inputrec->pull, 1);
712 bc_pull(cr, inputrec->pull);
714 if (inputrec->bDoAwh)
716 snew_bc(cr, inputrec->awhParams, 1);
717 bc_awh(cr, inputrec->awhParams);
722 snew_bc(cr, inputrec->rot, 1);
723 bc_rot(cr, inputrec->rot);
727 snew_bc(cr, inputrec->imd, 1);
728 bc_imd(cr, inputrec->imd);
730 if (inputrec->eSwapCoords != eswapNO)
732 snew_bc(cr, inputrec->swap, 1);
733 bc_swapions(cr, inputrec->swap);
737 static void bc_moltype(const t_commrec *cr, t_symtab *symtab,
738 gmx_moltype_t *moltype)
740 bc_string(cr, symtab, &moltype->name);
741 bc_atoms(cr, symtab, &moltype->atoms);
744 fprintf(debug, "after bc_atoms\n");
747 bc_ilists(cr, &moltype->ilist);
748 bc_block(cr, &moltype->cgs);
749 bc_blocka(cr, &moltype->excls);
752 static void bc_vector_of_rvec(const t_commrec *cr, std::vector<gmx::RVec> *vec)
754 int numElements = vec->size();
755 block_bc(cr, numElements);
758 vec->resize(numElements);
762 nblock_bc(cr, numElements, as_rvec_array(vec->data()));
766 static void bc_molblock(const t_commrec *cr, gmx_molblock_t *molb)
768 block_bc(cr, molb->type);
769 block_bc(cr, molb->nmol);
770 bc_vector_of_rvec(cr, &molb->posres_xA);
771 bc_vector_of_rvec(cr, &molb->posres_xB);
774 fprintf(debug, "after bc_molblock\n");
778 static void bc_atomtypes(const t_commrec *cr, t_atomtypes *atomtypes)
780 block_bc(cr, atomtypes->nr);
783 /*! \brief Broadcasts ir and mtop from the master to all nodes in
784 * cr->mpi_comm_mygroup. */
786 void bcast_ir_mtop(const t_commrec *cr, t_inputrec *inputrec, gmx_mtop_t *mtop)
790 fprintf(debug, "in bc_data\n");
792 bc_inputrec(cr, inputrec);
795 fprintf(debug, "after bc_inputrec\n");
797 bc_symtab(cr, &mtop->symtab);
800 fprintf(debug, "after bc_symtab\n");
802 bc_string(cr, &mtop->symtab, &mtop->name);
805 fprintf(debug, "after bc_name\n");
808 bc_ffparams(cr, &mtop->ffparams);
810 int nmoltype = mtop->moltype.size();
811 block_bc(cr, nmoltype);
812 mtop->moltype.resize(nmoltype);
813 for (gmx_moltype_t &moltype : mtop->moltype)
815 bc_moltype(cr, &mtop->symtab, &moltype);
818 block_bc(cr, mtop->bIntermolecularInteractions);
819 if (mtop->bIntermolecularInteractions)
821 mtop->intermolecular_ilist = std::make_unique<InteractionLists>();
822 bc_ilists(cr, mtop->intermolecular_ilist.get());
825 int nmolblock = mtop->molblock.size();
826 block_bc(cr, nmolblock);
827 mtop->molblock.resize(nmolblock);
828 for (gmx_molblock_t &molblock : mtop->molblock)
830 bc_molblock(cr, &molblock);
833 block_bc(cr, mtop->natoms);
835 bc_atomtypes(cr, &mtop->atomtypes);
837 bc_groups(cr, &mtop->symtab, mtop->natoms, &mtop->groups);
839 GMX_RELEASE_ASSERT(!MASTER(cr) || mtop->haveMoleculeIndices, "mtop should have valid molecule indices");
842 mtop->haveMoleculeIndices = true;
844 gmx_mtop_finalize(mtop);
848 void init_parallel(t_commrec *cr, t_inputrec *inputrec,
851 bcast_ir_mtop(cr, inputrec, mtop);