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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/mtop_util.h"
55 #include "gromacs/topology/symtab.h"
56 #include "gromacs/topology/topology.h"
57 #include "gromacs/utility/fatalerror.h"
58 #include "gromacs/utility/inmemoryserializer.h"
59 #include "gromacs/utility/keyvaluetree.h"
60 #include "gromacs/utility/keyvaluetreeserializer.h"
61 #include "gromacs/utility/smalloc.h"
63 static void bc_cstring(const t_commrec *cr, char **s)
67 if (MASTER(cr) && *s != nullptr)
69 /* Size of the char buffer is string length + 1 for '\0' */
70 size = strlen(*s) + 1;
79 nblock_bc(cr, size, *s);
81 else if (!MASTER(cr) && *s != nullptr)
88 static void bc_string(const t_commrec *cr, t_symtab *symtab, char ***s)
94 handle = lookup_symtab(symtab, *s);
99 *s = get_symtab_handle(symtab, handle);
103 static void bc_strings(const t_commrec *cr, t_symtab *symtab, int nr, char ****nm)
111 for (i = 0; (i < nr); i++)
113 handle[i] = lookup_symtab(symtab, (*nm)[i]);
116 nblock_bc(cr, nr, handle);
120 snew_bc(cr, *nm, nr);
121 for (i = 0; (i < nr); i++)
123 (*nm)[i] = get_symtab_handle(symtab, handle[i]);
129 static void bc_strings_resinfo(const t_commrec *cr, t_symtab *symtab,
130 int nr, t_resinfo *resinfo)
138 for (i = 0; (i < nr); i++)
140 handle[i] = lookup_symtab(symtab, resinfo[i].name);
143 nblock_bc(cr, nr, handle);
147 for (i = 0; (i < nr); i++)
149 resinfo[i].name = get_symtab_handle(symtab, handle[i]);
155 static void bc_symtab(const t_commrec *cr, t_symtab *symtab)
160 block_bc(cr, symtab->nr);
162 snew_bc(cr, symtab->symbuf, 1);
163 symbuf = symtab->symbuf;
164 symbuf->bufsize = nr;
165 snew_bc(cr, symbuf->buf, nr);
166 for (i = 0; i < nr; i++)
170 len = strlen(symbuf->buf[i]) + 1;
173 snew_bc(cr, symbuf->buf[i], len);
174 nblock_bc(cr, len, symbuf->buf[i]);
178 static void bc_block(const t_commrec *cr, t_block *block)
180 block_bc(cr, block->nr);
181 snew_bc(cr, block->index, block->nr+1);
182 nblock_bc(cr, block->nr+1, block->index);
185 static void bc_blocka(const t_commrec *cr, t_blocka *block)
187 block_bc(cr, block->nr);
188 snew_bc(cr, block->index, block->nr+1);
189 nblock_bc(cr, block->nr+1, block->index);
190 block_bc(cr, block->nra);
193 snew_bc(cr, block->a, block->nra);
194 nblock_bc(cr, block->nra, block->a);
198 static void bc_grps(const t_commrec *cr, t_grps grps[])
202 for (i = 0; (i < egcNR); i++)
204 block_bc(cr, grps[i].nr);
205 snew_bc(cr, grps[i].nm_ind, grps[i].nr);
206 nblock_bc(cr, grps[i].nr, grps[i].nm_ind);
210 static void bc_atoms(const t_commrec *cr, t_symtab *symtab, t_atoms *atoms)
212 block_bc(cr, atoms->nr);
213 snew_bc(cr, atoms->atom, atoms->nr);
214 nblock_bc(cr, atoms->nr, atoms->atom);
215 bc_strings(cr, symtab, atoms->nr, &atoms->atomname);
216 block_bc(cr, atoms->nres);
217 snew_bc(cr, atoms->resinfo, atoms->nres);
218 nblock_bc(cr, atoms->nres, atoms->resinfo);
219 bc_strings_resinfo(cr, symtab, atoms->nres, atoms->resinfo);
220 /* QMMM requires atomtypes to be known on all nodes as well */
221 bc_strings(cr, symtab, atoms->nr, &atoms->atomtype);
222 bc_strings(cr, symtab, atoms->nr, &atoms->atomtypeB);
225 static void bc_groups(const t_commrec *cr, t_symtab *symtab,
226 int natoms, gmx_groups_t *groups)
230 bc_grps(cr, groups->grps);
231 block_bc(cr, groups->ngrpname);
232 bc_strings(cr, symtab, groups->ngrpname, &groups->grpname);
233 for (g = 0; g < egcNR; g++)
237 if (groups->grpnr[g])
249 groups->grpnr[g] = nullptr;
253 snew_bc(cr, groups->grpnr[g], n);
254 nblock_bc(cr, n, groups->grpnr[g]);
259 fprintf(debug, "after bc_groups\n");
263 template <typename AllocatorType>
264 static void bcastPaddedRVecVector(const t_commrec *cr, std::vector<gmx::RVec, AllocatorType> *v, int numAtoms)
266 v->resize(gmx::paddedRVecVectorSize(numAtoms));
267 nblock_bc(cr, numAtoms, as_rvec_array(v->data()));
270 void broadcastStateWithoutDynamics(const t_commrec *cr, t_state *state)
272 GMX_RELEASE_ASSERT(!DOMAINDECOMP(cr), "broadcastStateWithoutDynamics should only be used for special cases without domain decomposition");
279 /* Broadcasts the state sizes and flags from the master to all ranks
280 * in cr->mpi_comm_mygroup.
282 block_bc(cr, state->natoms);
283 block_bc(cr, state->flags);
285 for (int i = 0; i < estNR; i++)
287 if (state->flags & (1 << i))
292 nblock_bc(cr, efptNR, state->lambda.data());
295 block_bc(cr, state->fep_state);
298 block_bc(cr, state->box);
301 bcastPaddedRVecVector(cr, &state->x, state->natoms);
304 GMX_RELEASE_ASSERT(false, "The state has a dynamic entry, while no dynamic entries should be present");
311 static void bc_ilists(const t_commrec *cr, t_ilist *ilist)
315 /* Here we only communicate the non-zero length ilists */
318 for (ftype = 0; ftype < F_NRE; ftype++)
320 if (ilist[ftype].nr > 0)
323 block_bc(cr, ilist[ftype].nr);
324 nblock_bc(cr, ilist[ftype].nr, ilist[ftype].iatoms);
332 for (ftype = 0; ftype < F_NRE; ftype++)
341 block_bc(cr, ilist[ftype].nr);
342 snew_bc(cr, ilist[ftype].iatoms, ilist[ftype].nr);
343 nblock_bc(cr, ilist[ftype].nr, ilist[ftype].iatoms);
351 fprintf(debug, "after bc_ilists\n");
355 static void bc_cmap(const t_commrec *cr, gmx_cmap_t *cmap_grid)
359 block_bc(cr, cmap_grid->ngrid);
360 block_bc(cr, cmap_grid->grid_spacing);
362 ngrid = cmap_grid->ngrid;
363 nelem = cmap_grid->grid_spacing * cmap_grid->grid_spacing;
367 snew_bc(cr, cmap_grid->cmapdata, ngrid);
369 for (i = 0; i < ngrid; i++)
371 snew_bc(cr, cmap_grid->cmapdata[i].cmap, 4*nelem);
372 nblock_bc(cr, 4*nelem, cmap_grid->cmapdata[i].cmap);
377 static void bc_ffparams(const t_commrec *cr, gmx_ffparams_t *ffp)
379 block_bc(cr, ffp->ntypes);
380 block_bc(cr, ffp->atnr);
381 snew_bc(cr, ffp->functype, ffp->ntypes);
382 snew_bc(cr, ffp->iparams, ffp->ntypes);
383 nblock_bc(cr, ffp->ntypes, ffp->functype);
384 nblock_bc(cr, ffp->ntypes, ffp->iparams);
385 block_bc(cr, ffp->reppow);
386 block_bc(cr, ffp->fudgeQQ);
387 bc_cmap(cr, &ffp->cmap_grid);
390 static void bc_grpopts(const t_commrec *cr, t_grpopts *g)
394 block_bc(cr, g->ngtc);
395 block_bc(cr, g->ngacc);
396 block_bc(cr, g->ngfrz);
397 block_bc(cr, g->ngener);
398 snew_bc(cr, g->nrdf, g->ngtc);
399 snew_bc(cr, g->tau_t, g->ngtc);
400 snew_bc(cr, g->ref_t, g->ngtc);
401 snew_bc(cr, g->acc, g->ngacc);
402 snew_bc(cr, g->nFreeze, g->ngfrz);
403 snew_bc(cr, g->egp_flags, g->ngener*g->ngener);
405 nblock_bc(cr, g->ngtc, g->nrdf);
406 nblock_bc(cr, g->ngtc, g->tau_t);
407 nblock_bc(cr, g->ngtc, g->ref_t);
408 nblock_bc(cr, g->ngacc, g->acc);
409 nblock_bc(cr, g->ngfrz, g->nFreeze);
410 nblock_bc(cr, g->ngener*g->ngener, g->egp_flags);
411 snew_bc(cr, g->annealing, g->ngtc);
412 snew_bc(cr, g->anneal_npoints, g->ngtc);
413 snew_bc(cr, g->anneal_time, g->ngtc);
414 snew_bc(cr, g->anneal_temp, g->ngtc);
415 nblock_bc(cr, g->ngtc, g->annealing);
416 nblock_bc(cr, g->ngtc, g->anneal_npoints);
417 for (i = 0; (i < g->ngtc); i++)
419 n = g->anneal_npoints[i];
422 snew_bc(cr, g->anneal_time[i], n);
423 snew_bc(cr, g->anneal_temp[i], n);
424 nblock_bc(cr, n, g->anneal_time[i]);
425 nblock_bc(cr, n, g->anneal_temp[i]);
429 /* QMMM stuff, see inputrec */
430 block_bc(cr, g->ngQM);
431 snew_bc(cr, g->QMmethod, g->ngQM);
432 snew_bc(cr, g->QMbasis, g->ngQM);
433 snew_bc(cr, g->QMcharge, g->ngQM);
434 snew_bc(cr, g->QMmult, g->ngQM);
435 snew_bc(cr, g->bSH, g->ngQM);
436 snew_bc(cr, g->CASorbitals, g->ngQM);
437 snew_bc(cr, g->CASelectrons, g->ngQM);
438 snew_bc(cr, g->SAon, g->ngQM);
439 snew_bc(cr, g->SAoff, g->ngQM);
440 snew_bc(cr, g->SAsteps, g->ngQM);
444 nblock_bc(cr, g->ngQM, g->QMmethod);
445 nblock_bc(cr, g->ngQM, g->QMbasis);
446 nblock_bc(cr, g->ngQM, g->QMcharge);
447 nblock_bc(cr, g->ngQM, g->QMmult);
448 nblock_bc(cr, g->ngQM, g->bSH);
449 nblock_bc(cr, g->ngQM, g->CASorbitals);
450 nblock_bc(cr, g->ngQM, g->CASelectrons);
451 nblock_bc(cr, g->ngQM, g->SAon);
452 nblock_bc(cr, g->ngQM, g->SAoff);
453 nblock_bc(cr, g->ngQM, g->SAsteps);
454 /* end of QMMM stuff */
458 static void bc_awhBias(const t_commrec *cr, gmx::AwhBiasParams *awhBiasParams)
460 block_bc(cr, *awhBiasParams);
462 snew_bc(cr, awhBiasParams->dimParams, awhBiasParams->ndim);
463 nblock_bc(cr, awhBiasParams->ndim, awhBiasParams->dimParams);
466 static void bc_awh(const t_commrec *cr, gmx::AwhParams *awhParams)
470 block_bc(cr, *awhParams);
471 snew_bc(cr, awhParams->awhBiasParams, awhParams->numBias);
472 for (k = 0; k < awhParams->numBias; k++)
474 bc_awhBias(cr, &awhParams->awhBiasParams[k]);
478 static void bc_pull_group(const t_commrec *cr, t_pull_group *pgrp)
483 snew_bc(cr, pgrp->ind, pgrp->nat);
484 nblock_bc(cr, pgrp->nat, pgrp->ind);
486 if (pgrp->nweight > 0)
488 snew_bc(cr, pgrp->weight, pgrp->nweight);
489 nblock_bc(cr, pgrp->nweight, pgrp->weight);
493 static void bc_pull(const t_commrec *cr, pull_params_t *pull)
498 snew_bc(cr, pull->group, pull->ngroup);
499 for (g = 0; g < pull->ngroup; g++)
501 bc_pull_group(cr, &pull->group[g]);
503 snew_bc(cr, pull->coord, pull->ncoord);
504 nblock_bc(cr, pull->ncoord, pull->coord);
505 for (int c = 0; c < pull->ncoord; c++)
509 pull->coord[c].externalPotentialProvider = nullptr;
511 if (pull->coord[c].eType == epullEXTERNAL)
513 bc_cstring(cr, &pull->coord[c].externalPotentialProvider);
518 static void bc_rotgrp(const t_commrec *cr, t_rotgrp *rotg)
523 snew_bc(cr, rotg->ind, rotg->nat);
524 nblock_bc(cr, rotg->nat, rotg->ind);
525 snew_bc(cr, rotg->x_ref, rotg->nat);
526 nblock_bc(cr, rotg->nat, rotg->x_ref);
530 static void bc_rot(const t_commrec *cr, t_rot *rot)
535 snew_bc(cr, rot->grp, rot->ngrp);
536 for (g = 0; g < rot->ngrp; g++)
538 bc_rotgrp(cr, &rot->grp[g]);
542 static void bc_imd(const t_commrec *cr, t_IMD *imd)
545 snew_bc(cr, imd->ind, imd->nat);
546 nblock_bc(cr, imd->nat, imd->ind);
549 static void bc_fepvals(const t_commrec *cr, t_lambda *fep)
553 block_bc(cr, fep->nstdhdl);
554 block_bc(cr, fep->init_lambda);
555 block_bc(cr, fep->init_fep_state);
556 block_bc(cr, fep->delta_lambda);
557 block_bc(cr, fep->edHdLPrintEnergy);
558 block_bc(cr, fep->n_lambda);
559 if (fep->n_lambda > 0)
561 snew_bc(cr, fep->all_lambda, efptNR);
562 nblock_bc(cr, efptNR, fep->all_lambda);
563 for (i = 0; i < efptNR; i++)
565 snew_bc(cr, fep->all_lambda[i], fep->n_lambda);
566 nblock_bc(cr, fep->n_lambda, fep->all_lambda[i]);
569 block_bc(cr, fep->sc_alpha);
570 block_bc(cr, fep->sc_power);
571 block_bc(cr, fep->sc_r_power);
572 block_bc(cr, fep->sc_sigma);
573 block_bc(cr, fep->sc_sigma_min);
574 block_bc(cr, fep->bScCoul);
575 nblock_bc(cr, efptNR, &(fep->separate_dvdl[0]));
576 block_bc(cr, fep->dhdl_derivatives);
577 block_bc(cr, fep->dh_hist_size);
578 block_bc(cr, fep->dh_hist_spacing);
581 fprintf(debug, "after bc_fepvals\n");
585 static void bc_expandedvals(const t_commrec *cr, t_expanded *expand, int n_lambda)
587 block_bc(cr, expand->nstexpanded);
588 block_bc(cr, expand->elamstats);
589 block_bc(cr, expand->elmcmove);
590 block_bc(cr, expand->elmceq);
591 block_bc(cr, expand->equil_n_at_lam);
592 block_bc(cr, expand->equil_wl_delta);
593 block_bc(cr, expand->equil_ratio);
594 block_bc(cr, expand->equil_steps);
595 block_bc(cr, expand->equil_samples);
596 block_bc(cr, expand->lmc_seed);
597 block_bc(cr, expand->minvar);
598 block_bc(cr, expand->minvar_const);
599 block_bc(cr, expand->c_range);
600 block_bc(cr, expand->bSymmetrizedTMatrix);
601 block_bc(cr, expand->nstTij);
602 block_bc(cr, expand->lmc_repeats);
603 block_bc(cr, expand->lmc_forced_nstart);
604 block_bc(cr, expand->gibbsdeltalam);
605 block_bc(cr, expand->wl_scale);
606 block_bc(cr, expand->wl_ratio);
607 block_bc(cr, expand->init_wl_delta);
608 block_bc(cr, expand->bInit_weights);
609 snew_bc(cr, expand->init_lambda_weights, n_lambda);
610 nblock_bc(cr, n_lambda, expand->init_lambda_weights);
611 block_bc(cr, expand->mc_temp);
614 fprintf(debug, "after bc_expandedvals\n");
618 static void bc_simtempvals(const t_commrec *cr, t_simtemp *simtemp, int n_lambda)
620 block_bc(cr, simtemp->simtemp_low);
621 block_bc(cr, simtemp->simtemp_high);
622 block_bc(cr, simtemp->eSimTempScale);
623 snew_bc(cr, simtemp->temperatures, n_lambda);
624 nblock_bc(cr, n_lambda, simtemp->temperatures);
627 fprintf(debug, "after bc_simtempvals\n");
632 static void bc_swapions(const t_commrec *cr, t_swapcoords *swap)
636 /* Broadcast atom indices for split groups, solvent group, and for all user-defined swap groups */
637 snew_bc(cr, swap->grp, swap->ngrp);
638 for (int i = 0; i < swap->ngrp; i++)
640 t_swapGroup *g = &swap->grp[i];
643 snew_bc(cr, g->ind, g->nat);
644 nblock_bc(cr, g->nat, g->ind);
649 len = strlen(g->molname);
652 snew_bc(cr, g->molname, len);
653 nblock_bc(cr, len, g->molname);
658 static void bc_inputrec(const t_commrec *cr, t_inputrec *inputrec)
660 // Note that this overwrites pointers in inputrec, so all pointer fields
661 // Must be initialized separately below.
662 block_bc(cr, *inputrec);
665 gmx::InMemorySerializer serializer;
666 gmx::serializeKeyValueTree(*inputrec->params, &serializer);
667 std::vector<char> buffer = serializer.finishAndGetBuffer();
668 size_t size = buffer.size();
670 nblock_bc(cr, size, buffer.data());
674 // block_bc() above overwrites the old pointer, so set it to a
675 // reasonable value in case code below throws.
676 // cppcheck-suppress redundantAssignment
677 inputrec->params = nullptr;
678 std::vector<char> buffer;
681 nblock_abc(cr, size, &buffer);
682 gmx::InMemoryDeserializer serializer(buffer);
683 // cppcheck-suppress redundantAssignment
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_molblock(const t_commrec *cr, gmx_molblock_t *molb)
755 if (molb->nposres_xA > 0)
757 snew_bc(cr, molb->posres_xA, molb->nposres_xA);
758 nblock_bc(cr, molb->nposres_xA*DIM, molb->posres_xA[0]);
760 if (molb->nposres_xB > 0)
762 snew_bc(cr, molb->posres_xB, molb->nposres_xB);
763 nblock_bc(cr, molb->nposres_xB*DIM, molb->posres_xB[0]);
767 fprintf(debug, "after bc_molblock\n");
771 static void bc_atomtypes(const t_commrec *cr, t_atomtypes *atomtypes)
773 block_bc(cr, atomtypes->nr);
776 /*! \brief Broadcasts ir and mtop from the master to all nodes in
777 * cr->mpi_comm_mygroup. */
779 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 int nmoltype = mtop->moltype.size();
804 block_bc(cr, nmoltype);
805 mtop->moltype.resize(nmoltype);
806 for (gmx_moltype_t &moltype : mtop->moltype)
808 bc_moltype(cr, &mtop->symtab, &moltype);
811 block_bc(cr, mtop->bIntermolecularInteractions);
812 if (mtop->bIntermolecularInteractions)
814 snew_bc(cr, mtop->intermolecular_ilist, F_NRE);
815 bc_ilists(cr, mtop->intermolecular_ilist);
818 int nmolblock = mtop->molblock.size();
819 block_bc(cr, nmolblock);
820 mtop->molblock.resize(nmolblock);
821 for (gmx_molblock_t &molblock : mtop->molblock)
823 bc_molblock(cr, &molblock);
826 block_bc(cr, mtop->natoms);
828 bc_atomtypes(cr, &mtop->atomtypes);
830 bc_groups(cr, &mtop->symtab, mtop->natoms, &mtop->groups);
832 GMX_RELEASE_ASSERT(!MASTER(cr) || mtop->haveMoleculeIndices, "mtop should have valid molecule indices");
833 mtop->haveMoleculeIndices = true;
836 void init_parallel(t_commrec *cr, t_inputrec *inputrec,
839 bcast_ir_mtop(cr, inputrec, mtop);