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39 * \brief This file defines functions used by the domdec module
40 * while managing the construction, use and error checking for
41 * topologies local to a DD rank.
43 * \author Berk Hess <hess@kth.se>
44 * \ingroup module_domdec
57 #include "gromacs/domdec/domdec.h"
58 #include "gromacs/domdec/domdec_network.h"
59 #include "gromacs/domdec/ga2la.h"
60 #include "gromacs/gmxlib/network.h"
61 #include "gromacs/math/vec.h"
62 #include "gromacs/mdlib/forcerec.h"
63 #include "gromacs/mdlib/gmx_omp_nthreads.h"
64 #include "gromacs/mdlib/vsite.h"
65 #include "gromacs/mdtypes/commrec.h"
66 #include "gromacs/mdtypes/forcerec.h"
67 #include "gromacs/mdtypes/inputrec.h"
68 #include "gromacs/mdtypes/md_enums.h"
69 #include "gromacs/mdtypes/mdatom.h"
70 #include "gromacs/mdtypes/state.h"
71 #include "gromacs/pbcutil/mshift.h"
72 #include "gromacs/pbcutil/pbc.h"
73 #include "gromacs/topology/ifunc.h"
74 #include "gromacs/topology/mtop_util.h"
75 #include "gromacs/topology/topsort.h"
76 #include "gromacs/utility/cstringutil.h"
77 #include "gromacs/utility/exceptions.h"
78 #include "gromacs/utility/fatalerror.h"
79 #include "gromacs/utility/gmxassert.h"
80 #include "gromacs/utility/listoflists.h"
81 #include "gromacs/utility/logger.h"
82 #include "gromacs/utility/smalloc.h"
83 #include "gromacs/utility/strconvert.h"
84 #include "gromacs/utility/stringstream.h"
85 #include "gromacs/utility/stringutil.h"
86 #include "gromacs/utility/textwriter.h"
88 #include "domdec_constraints.h"
89 #include "domdec_internal.h"
90 #include "domdec_vsite.h"
94 using gmx::ListOfLists;
97 /*! \brief The number of integer item in the local state, used for broadcasting of the state */
98 #define NITEM_DD_INIT_LOCAL_STATE 5
100 struct reverse_ilist_t
102 std::vector<int> index; /* Index for each atom into il */
103 std::vector<int> il; /* ftype|type|a0|...|an|ftype|... */
104 int numAtomsInMolecule; /* The number of atoms in this molecule */
107 struct MolblockIndices
115 /*! \brief Struct for thread local work data for local topology generation */
118 /*! \brief Constructor
120 * \param[in] ffparams The interaction parameters, the lifetime of the created object should not exceed the lifetime of the passed parameters
122 thread_work_t(const gmx_ffparams_t& ffparams) : idef(ffparams) {}
124 InteractionDefinitions idef; /**< Partial local topology */
125 std::unique_ptr<gmx::VsitePbc> vsitePbc = nullptr; /**< vsite PBC structure */
126 int nbonded = 0; /**< The number of bondeds in this struct */
127 ListOfLists<int> excl; /**< List of exclusions */
128 int excl_count = 0; /**< The total exclusion count for \p excl */
131 /*! \brief Struct for the reverse topology: links bonded interactions to atomsx */
132 struct gmx_reverse_top_t
134 //! @cond Doxygen_Suppress
135 //! \brief Are there constraints in this revserse top?
136 bool bConstr = false;
137 //! \brief Are there settles in this revserse top?
138 bool bSettle = false;
139 //! \brief All bonded interactions have to be assigned?
140 bool bBCheck = false;
141 //! \brief Are there bondeds/exclusions between atoms?
142 bool bInterAtomicInteractions = false;
143 //! \brief Reverse ilist for all moltypes
144 std::vector<reverse_ilist_t> ril_mt;
145 //! \brief The size of ril_mt[?].index summed over all entries
146 int ril_mt_tot_size = 0;
147 //! \brief The sorting state of bondeds for free energy
148 int ilsort = ilsortUNKNOWN;
149 //! \brief molblock to global atom index for quick lookup of molblocks on atom index
150 std::vector<MolblockIndices> mbi;
152 //! \brief Do we have intermolecular interactions?
153 bool bIntermolecularInteractions = false;
154 //! \brief Intermolecular reverse ilist
155 reverse_ilist_t ril_intermol;
157 /* Work data structures for multi-threading */
158 //! \brief Thread work array for local topology generation
159 std::vector<thread_work_t> th_work;
163 /*! \brief Returns the number of atom entries for il in gmx_reverse_top_t */
164 static int nral_rt(int ftype)
166 int nral = NRAL(ftype);
167 if (interaction_function[ftype].flags & IF_VSITE)
169 /* With vsites the reverse topology contains an extra entry
170 * for storing if constructing atoms are vsites.
178 /*! \brief Return whether interactions of type \p ftype need to be assigned exactly once */
179 static gmx_bool dd_check_ftype(int ftype, gmx_bool bBCheck, gmx_bool bConstr, gmx_bool bSettle)
181 return ((((interaction_function[ftype].flags & IF_BOND) != 0U)
182 && ((interaction_function[ftype].flags & IF_VSITE) == 0U)
183 && (bBCheck || ((interaction_function[ftype].flags & IF_LIMZERO) == 0U)))
184 || (bConstr && (ftype == F_CONSTR || ftype == F_CONSTRNC)) || (bSettle && ftype == F_SETTLE));
187 /*! \brief Checks whether interactions have been assigned for one function type
189 * Loops over a list of interactions in the local topology of one function type
190 * and flags each of the interactions as assigned in the global \p isAssigned list.
191 * Exits with an inconsistency error when an interaction is assigned more than once.
193 static void flagInteractionsForType(const int ftype,
194 const InteractionList& il,
195 const reverse_ilist_t& ril,
196 const gmx::Range<int>& atomRange,
197 const int numAtomsPerMolecule,
198 gmx::ArrayRef<const int> globalAtomIndices,
199 gmx::ArrayRef<int> isAssigned)
201 const int nril_mol = ril.index[numAtomsPerMolecule];
202 const int nral = NRAL(ftype);
204 for (int i = 0; i < il.size(); i += 1 + nral)
206 // ia[0] is the interaction type, ia[1, ...] the atom indices
207 const int* ia = il.iatoms.data() + i;
208 // Extract the global atom index of the first atom in this interaction
209 const int a0 = globalAtomIndices[ia[1]];
210 /* Check if this interaction is in
211 * the currently checked molblock.
213 if (atomRange.isInRange(a0))
215 // The molecule index in the list of this molecule type
216 const int moleculeIndex = (a0 - atomRange.begin()) / numAtomsPerMolecule;
217 const int atomOffset = (a0 - atomRange.begin()) - moleculeIndex * numAtomsPerMolecule;
218 const int globalAtomStartInMolecule = atomRange.begin() + moleculeIndex * numAtomsPerMolecule;
219 int j_mol = ril.index[atomOffset];
221 while (j_mol < ril.index[atomOffset + 1] && !found)
223 const int j = moleculeIndex * nril_mol + j_mol;
224 const int ftype_j = ril.il[j_mol];
225 /* Here we need to check if this interaction has
226 * not already been assigned, since we could have
227 * multiply defined interactions.
229 if (ftype == ftype_j && ia[0] == ril.il[j_mol + 1] && isAssigned[j] == 0)
231 /* Check the atoms */
233 for (int a = 0; a < nral; a++)
235 if (globalAtomIndices[ia[1 + a]]
236 != globalAtomStartInMolecule + ril.il[j_mol + 2 + a])
246 j_mol += 2 + nral_rt(ftype_j);
250 gmx_incons("Some interactions seem to be assigned multiple times");
256 /*! \brief Help print error output when interactions are missing in a molblock
258 * \note This function needs to be called on all ranks (contains a global summation)
260 static std::string printMissingInteractionsMolblock(t_commrec* cr,
261 const gmx_reverse_top_t& rt,
262 const char* moltypename,
263 const reverse_ilist_t& ril,
264 const gmx::Range<int>& atomRange,
265 const int numAtomsPerMolecule,
266 const int numMolecules,
267 const InteractionDefinitions& idef)
269 const int nril_mol = ril.index[numAtomsPerMolecule];
270 std::vector<int> isAssigned(numMolecules * nril_mol, 0);
271 gmx::StringOutputStream stream;
272 gmx::TextWriter log(&stream);
274 for (int ftype = 0; ftype < F_NRE; ftype++)
276 if (dd_check_ftype(ftype, rt.bBCheck, rt.bConstr, rt.bSettle))
278 flagInteractionsForType(
279 ftype, idef.il[ftype], ril, atomRange, numAtomsPerMolecule, cr->dd->globalAtomIndices, isAssigned);
283 gmx_sumi(isAssigned.size(), isAssigned.data(), cr);
285 const int numMissingToPrint = 10;
287 for (int mol = 0; mol < numMolecules; mol++)
290 while (j_mol < nril_mol)
292 int ftype = ril.il[j_mol];
293 int nral = NRAL(ftype);
294 int j = mol * nril_mol + j_mol;
295 if (isAssigned[j] == 0 && !(interaction_function[ftype].flags & IF_VSITE))
297 if (DDMASTER(cr->dd))
301 log.writeLineFormatted("Molecule type '%s'", moltypename);
302 log.writeLineFormatted(
303 "the first %d missing interactions, except for exclusions:",
306 log.writeStringFormatted("%20s atoms", interaction_function[ftype].longname);
308 for (; a < nral; a++)
310 log.writeStringFormatted("%5d", ril.il[j_mol + 2 + a] + 1);
314 log.writeString(" ");
317 log.writeString(" global");
318 for (int a = 0; a < nral; a++)
320 log.writeStringFormatted("%6d",
321 atomRange.begin() + mol * numAtomsPerMolecule
322 + ril.il[j_mol + 2 + a] + 1);
324 log.ensureLineBreak();
327 if (i >= numMissingToPrint)
332 j_mol += 2 + nral_rt(ftype);
336 return stream.toString();
339 /*! \brief Help print error output when interactions are missing */
340 static void printMissingInteractionsAtoms(const gmx::MDLogger& mdlog,
342 const gmx_mtop_t& mtop,
343 const InteractionDefinitions& idef)
345 const gmx_reverse_top_t& rt = *cr->dd->reverse_top;
347 /* Print the atoms in the missing interactions per molblock */
349 for (const gmx_molblock_t& molb : mtop.molblock)
351 const gmx_moltype_t& moltype = mtop.moltype[molb.type];
352 const int a_start = a_end;
353 a_end = a_start + molb.nmol * moltype.atoms.nr;
354 const gmx::Range<int> atomRange(a_start, a_end);
356 auto warning = printMissingInteractionsMolblock(
357 cr, rt, *(moltype.name), rt.ril_mt[molb.type], atomRange, moltype.atoms.nr, molb.nmol, idef);
359 GMX_LOG(mdlog.warning).appendText(warning);
363 void dd_print_missing_interactions(const gmx::MDLogger& mdlog,
366 const gmx_mtop_t* top_global,
367 const gmx_localtop_t* top_local,
368 gmx::ArrayRef<const gmx::RVec> x,
372 gmx_domdec_t* dd = cr->dd;
374 GMX_LOG(mdlog.warning)
376 "Not all bonded interactions have been properly assigned to the domain "
377 "decomposition cells");
379 const int ndiff_tot = local_count - dd->nbonded_global;
381 for (int ftype = 0; ftype < F_NRE; ftype++)
383 const int nral = NRAL(ftype);
384 cl[ftype] = top_local->idef.il[ftype].size() / (1 + nral);
387 gmx_sumi(F_NRE, cl, cr);
391 GMX_LOG(mdlog.warning).appendText("A list of missing interactions:");
392 int rest_global = dd->nbonded_global;
393 int rest_local = local_count;
394 for (int ftype = 0; ftype < F_NRE; ftype++)
396 /* In the reverse and local top all constraints are merged
397 * into F_CONSTR. So in the if statement we skip F_CONSTRNC
398 * and add these constraints when doing F_CONSTR.
400 if (((interaction_function[ftype].flags & IF_BOND)
401 && (dd->reverse_top->bBCheck || !(interaction_function[ftype].flags & IF_LIMZERO)))
402 || (dd->reverse_top->bConstr && ftype == F_CONSTR)
403 || (dd->reverse_top->bSettle && ftype == F_SETTLE))
405 int n = gmx_mtop_ftype_count(top_global, ftype);
406 if (ftype == F_CONSTR)
408 n += gmx_mtop_ftype_count(top_global, F_CONSTRNC);
410 int ndiff = cl[ftype] - n;
413 GMX_LOG(mdlog.warning)
414 .appendTextFormatted("%20s of %6d missing %6d",
415 interaction_function[ftype].longname,
420 rest_local -= cl[ftype];
424 int ndiff = rest_local - rest_global;
427 GMX_LOG(mdlog.warning).appendTextFormatted("%20s of %6d missing %6d", "exclusions", rest_global, -ndiff);
431 printMissingInteractionsAtoms(mdlog, cr, *top_global, top_local->idef);
432 write_dd_pdb("dd_dump_err", 0, "dump", top_global, cr, -1, as_rvec_array(x.data()), box);
434 std::string errorMessage;
439 "One or more interactions were assigned to multiple domains of the domain "
440 "decompostion. Please report this bug.";
444 errorMessage = gmx::formatString(
445 "%d of the %d bonded interactions could not be calculated because some atoms "
446 "involved moved further apart than the multi-body cut-off distance (%g nm) or the "
447 "two-body cut-off distance (%g nm), see option -rdd, for pairs and tabulated bonds "
448 "also see option -ddcheck",
450 cr->dd->nbonded_global,
451 dd_cutoff_multibody(dd),
452 dd_cutoff_twobody(dd));
454 gmx_fatal_collective(FARGS, cr->mpi_comm_mygroup, MASTER(cr), "%s", errorMessage.c_str());
457 /*! \brief Return global topology molecule information for global atom index \p i_gl */
458 static void global_atomnr_to_moltype_ind(const gmx_reverse_top_t* rt, int i_gl, int* mb, int* mt, int* mol, int* i_mol)
460 const MolblockIndices* mbi = rt->mbi.data();
462 int end = rt->mbi.size(); /* exclusive */
465 /* binary search for molblock_ind */
468 mid = (start + end) / 2;
469 if (i_gl >= mbi[mid].a_end)
473 else if (i_gl < mbi[mid].a_start)
487 *mol = (i_gl - mbi->a_start) / mbi->natoms_mol;
488 *i_mol = (i_gl - mbi->a_start) - (*mol) * mbi->natoms_mol;
491 /*! \brief Returns the maximum number of exclusions per atom */
492 static int getMaxNumExclusionsPerAtom(const ListOfLists<int>& excls)
495 for (gmx::index at = 0; at < excls.ssize(); at++)
497 const auto list = excls[at];
498 const int numExcls = list.ssize();
500 GMX_RELEASE_ASSERT(numExcls != 1 || list[0] == at,
501 "With 1 exclusion we expect a self-exclusion");
503 maxNumExcls = std::max(maxNumExcls, numExcls);
509 /*! \brief Run the reverse ilist generation and store it in r_il when \p bAssign = TRUE */
510 static int low_make_reverse_ilist(const InteractionLists& il_mt,
516 gmx::ArrayRef<const int> r_index,
517 gmx::ArrayRef<int> r_il,
518 gmx_bool bLinkToAllAtoms,
523 for (int ftype = 0; ftype < F_NRE; ftype++)
525 if ((interaction_function[ftype].flags & (IF_BOND | IF_VSITE))
526 || (bConstr && (ftype == F_CONSTR || ftype == F_CONSTRNC)) || (bSettle && ftype == F_SETTLE))
528 const bool bVSite = ((interaction_function[ftype].flags & IF_VSITE) != 0U);
529 const int nral = NRAL(ftype);
530 const auto& il = il_mt[ftype];
531 for (int i = 0; i < il.size(); i += 1 + nral)
533 const int* ia = il.iatoms.data() + i;
534 const int nlink = bLinkToAllAtoms ? bVSite ? 0 : nral : 1;
535 for (int link = 0; link < nlink; link++)
537 const int a = ia[1 + link];
540 GMX_ASSERT(!r_il.empty(), "with bAssign not allowed to be empty");
541 GMX_ASSERT(!r_index.empty(), "with bAssign not allowed to be empty");
542 r_il[r_index[a] + count[a]] = (ftype == F_CONSTRNC ? F_CONSTR : ftype);
543 r_il[r_index[a] + count[a] + 1] = ia[0];
544 for (int j = 1; j < 1 + nral; j++)
546 /* Store the molecular atom number */
547 r_il[r_index[a] + count[a] + 1 + j] = ia[j];
550 if (interaction_function[ftype].flags & IF_VSITE)
554 /* Add an entry to iatoms for storing
555 * which of the constructing atoms are
558 r_il[r_index[a] + count[a] + 2 + nral] = 0;
559 for (int j = 2; j < 1 + nral; j++)
561 if (atom[ia[j]].ptype == eptVSite)
563 r_il[r_index[a] + count[a] + 2 + nral] |= (2 << j);
570 /* We do not count vsites since they are always
571 * uniquely assigned and can be assigned
572 * to multiple nodes with recursive vsites.
574 if (bBCheck || !(interaction_function[ftype].flags & IF_LIMZERO))
579 count[a] += 2 + nral_rt(ftype);
588 /*! \brief Make the reverse ilist: a list of bonded interactions linked to atoms */
589 static int make_reverse_ilist(const InteractionLists& ilist,
590 const t_atoms* atoms,
594 gmx_bool bLinkToAllAtoms,
595 reverse_ilist_t* ril_mt)
597 /* Count the interactions */
598 const int nat_mt = atoms->nr;
599 std::vector<int> count(nat_mt);
600 low_make_reverse_ilist(
601 ilist, atoms->atom, count.data(), bConstr, bSettle, bBCheck, {}, {}, bLinkToAllAtoms, FALSE);
603 ril_mt->index.push_back(0);
604 for (int i = 0; i < nat_mt; i++)
606 ril_mt->index.push_back(ril_mt->index[i] + count[i]);
609 ril_mt->il.resize(ril_mt->index[nat_mt]);
611 /* Store the interactions */
612 int nint_mt = low_make_reverse_ilist(
613 ilist, atoms->atom, count.data(), bConstr, bSettle, bBCheck, ril_mt->index, ril_mt->il, bLinkToAllAtoms, TRUE);
615 ril_mt->numAtomsInMolecule = atoms->nr;
620 /*! \brief Generate the reverse topology */
621 static gmx_reverse_top_t make_reverse_top(const gmx_mtop_t* mtop,
628 gmx_reverse_top_t rt;
630 /* Should we include constraints (for SHAKE) in rt? */
631 rt.bConstr = bConstr;
632 rt.bSettle = bSettle;
633 rt.bBCheck = bBCheck;
635 rt.bInterAtomicInteractions = mtop->bIntermolecularInteractions;
636 rt.ril_mt.resize(mtop->moltype.size());
637 rt.ril_mt_tot_size = 0;
638 std::vector<int> nint_mt;
639 for (size_t mt = 0; mt < mtop->moltype.size(); mt++)
641 const gmx_moltype_t& molt = mtop->moltype[mt];
642 if (molt.atoms.nr > 1)
644 rt.bInterAtomicInteractions = true;
647 /* Make the atom to interaction list for this molecule type */
648 int numberOfInteractions = make_reverse_ilist(
649 molt.ilist, &molt.atoms, rt.bConstr, rt.bSettle, rt.bBCheck, FALSE, &rt.ril_mt[mt]);
650 nint_mt.push_back(numberOfInteractions);
652 rt.ril_mt_tot_size += rt.ril_mt[mt].index[molt.atoms.nr];
656 fprintf(debug, "The total size of the atom to interaction index is %d integers\n", rt.ril_mt_tot_size);
660 for (const gmx_molblock_t& molblock : mtop->molblock)
662 *nint += molblock.nmol * nint_mt[molblock.type];
665 /* Make an intermolecular reverse top, if necessary */
666 rt.bIntermolecularInteractions = mtop->bIntermolecularInteractions;
667 if (rt.bIntermolecularInteractions)
669 t_atoms atoms_global;
671 atoms_global.nr = mtop->natoms;
672 atoms_global.atom = nullptr; /* Only used with virtual sites */
674 GMX_RELEASE_ASSERT(mtop->intermolecular_ilist,
675 "We should have an ilist when intermolecular interactions are on");
677 *nint += make_reverse_ilist(
678 *mtop->intermolecular_ilist, &atoms_global, rt.bConstr, rt.bSettle, rt.bBCheck, FALSE, &rt.ril_intermol);
681 if (bFE && gmx_mtop_bondeds_free_energy(mtop))
683 rt.ilsort = ilsortFE_UNSORTED;
687 rt.ilsort = ilsortNO_FE;
690 /* Make a molblock index for fast searching */
692 for (size_t mb = 0; mb < mtop->molblock.size(); mb++)
694 const gmx_molblock_t& molb = mtop->molblock[mb];
695 const int numAtomsPerMol = mtop->moltype[molb.type].atoms.nr;
698 i += molb.nmol * numAtomsPerMol;
700 mbi.natoms_mol = numAtomsPerMol;
701 mbi.type = molb.type;
702 rt.mbi.push_back(mbi);
705 for (int th = 0; th < gmx_omp_nthreads_get(emntDomdec); th++)
707 rt.th_work.emplace_back(mtop->ffparams);
713 void dd_make_reverse_top(FILE* fplog,
715 const gmx_mtop_t* mtop,
716 const gmx::VirtualSitesHandler* vsite,
717 const t_inputrec* ir,
722 fprintf(fplog, "\nLinking all bonded interactions to atoms\n");
725 /* If normal and/or settle constraints act only within charge groups,
726 * we can store them in the reverse top and simply assign them to domains.
727 * Otherwise we need to assign them to multiple domains and set up
728 * the parallel version constraint algorithm(s).
731 dd->reverse_top = new gmx_reverse_top_t;
732 *dd->reverse_top = make_reverse_top(mtop,
734 !dd->comm->systemInfo.haveSplitConstraints,
735 !dd->comm->systemInfo.haveSplitSettles,
737 &dd->nbonded_global);
739 dd->haveExclusions = false;
740 for (const gmx_molblock_t& molb : mtop->molblock)
742 const int maxNumExclusionsPerAtom = getMaxNumExclusionsPerAtom(mtop->moltype[molb.type].excls);
743 // We checked above that max 1 exclusion means only self exclusions
744 if (maxNumExclusionsPerAtom > 1)
746 dd->haveExclusions = true;
750 if (vsite && vsite->numInterUpdategroupVirtualSites() > 0)
755 "There are %d inter update-group virtual sites,\n"
756 "will an extra communication step for selected coordinates and forces\n",
757 vsite->numInterUpdategroupVirtualSites());
759 init_domdec_vsites(dd, vsite->numInterUpdategroupVirtualSites());
762 if (dd->comm->systemInfo.haveSplitConstraints || dd->comm->systemInfo.haveSplitSettles)
764 init_domdec_constraints(dd, mtop);
768 fprintf(fplog, "\n");
772 /*! \brief Store a vsite interaction at the end of \p il
774 * This routine is very similar to add_ifunc, but vsites interactions
775 * have more work to do than other kinds of interactions, and the
776 * complex way nral (and thus vector contents) depends on ftype
777 * confuses static analysis tools unless we fuse the vsite
778 * atom-indexing organization code with the ifunc-adding code, so that
779 * they can see that nral is the same value. */
780 static inline void add_ifunc_for_vsites(t_iatom* tiatoms,
781 const gmx_ga2la_t& ga2la,
787 const t_iatom* iatoms,
791 tiatoms[0] = iatoms[0];
795 /* We know the local index of the first atom */
800 /* Convert later in make_local_vsites */
801 tiatoms[1] = -a_gl - 1;
804 GMX_ASSERT(nral >= 2 && nral <= 5, "Invalid nral for vsites");
805 for (int k = 2; k < 1 + nral; k++)
807 int ak_gl = a_gl + iatoms[k] - a_mol;
808 if (const int* homeIndex = ga2la.findHome(ak_gl))
810 tiatoms[k] = *homeIndex;
814 /* Copy the global index, convert later in make_local_vsites */
815 tiatoms[k] = -(ak_gl + 1);
817 // Note that ga2la_get_home always sets the third parameter if
820 il->push_back(tiatoms[0], nral, tiatoms + 1);
823 /*! \brief Store a position restraint in idef and iatoms, complex because the parameters are different for each entry */
824 static void add_posres(int mol,
826 int numAtomsInMolecule,
827 const gmx_molblock_t* molb,
829 const t_iparams* ip_in,
830 InteractionDefinitions* idef)
832 /* This position restraint has not been added yet,
833 * so it's index is the current number of position restraints.
835 const int n = idef->il[F_POSRES].size() / 2;
837 /* Get the position restraint coordinates from the molblock */
838 const int a_molb = mol * numAtomsInMolecule + a_mol;
839 GMX_ASSERT(a_molb < ssize(molb->posres_xA),
840 "We need a sufficient number of position restraint coordinates");
841 /* Copy the force constants */
842 t_iparams ip = ip_in[iatoms[0]];
843 ip.posres.pos0A[XX] = molb->posres_xA[a_molb][XX];
844 ip.posres.pos0A[YY] = molb->posres_xA[a_molb][YY];
845 ip.posres.pos0A[ZZ] = molb->posres_xA[a_molb][ZZ];
846 if (!molb->posres_xB.empty())
848 ip.posres.pos0B[XX] = molb->posres_xB[a_molb][XX];
849 ip.posres.pos0B[YY] = molb->posres_xB[a_molb][YY];
850 ip.posres.pos0B[ZZ] = molb->posres_xB[a_molb][ZZ];
854 ip.posres.pos0B[XX] = ip.posres.pos0A[XX];
855 ip.posres.pos0B[YY] = ip.posres.pos0A[YY];
856 ip.posres.pos0B[ZZ] = ip.posres.pos0A[ZZ];
858 /* Set the parameter index for idef->iparams_posres */
860 idef->iparams_posres.push_back(ip);
862 GMX_ASSERT(int(idef->iparams_posres.size()) == n + 1,
863 "The index of the parameter type should match n");
866 /*! \brief Store a flat-bottomed position restraint in idef and iatoms, complex because the parameters are different for each entry */
867 static void add_fbposres(int mol,
869 int numAtomsInMolecule,
870 const gmx_molblock_t* molb,
872 const t_iparams* ip_in,
873 InteractionDefinitions* idef)
875 /* This flat-bottom position restraint has not been added yet,
876 * so it's index is the current number of position restraints.
878 const int n = idef->il[F_FBPOSRES].size() / 2;
880 /* Get the position restraint coordinats from the molblock */
881 const int a_molb = mol * numAtomsInMolecule + a_mol;
882 GMX_ASSERT(a_molb < ssize(molb->posres_xA),
883 "We need a sufficient number of position restraint coordinates");
884 /* Copy the force constants */
885 t_iparams ip = ip_in[iatoms[0]];
886 /* Take reference positions from A position of normal posres */
887 ip.fbposres.pos0[XX] = molb->posres_xA[a_molb][XX];
888 ip.fbposres.pos0[YY] = molb->posres_xA[a_molb][YY];
889 ip.fbposres.pos0[ZZ] = molb->posres_xA[a_molb][ZZ];
891 /* Note: no B-type for flat-bottom posres */
893 /* Set the parameter index for idef->iparams_fbposres */
895 idef->iparams_fbposres.push_back(ip);
897 GMX_ASSERT(int(idef->iparams_fbposres.size()) == n + 1,
898 "The index of the parameter type should match n");
901 /*! \brief Store a virtual site interaction, complex because of PBC and recursion */
902 static void add_vsite(const gmx_ga2la_t& ga2la,
903 gmx::ArrayRef<const int> index,
904 gmx::ArrayRef<const int> rtil,
911 const t_iatom* iatoms,
912 InteractionDefinitions* idef)
914 t_iatom tiatoms[1 + MAXATOMLIST];
916 /* Add this interaction to the local topology */
917 add_ifunc_for_vsites(tiatoms, ga2la, nral, bHomeA, a, a_gl, a_mol, iatoms, &idef->il[ftype]);
919 if (iatoms[1 + nral])
921 /* Check for recursion */
922 for (int k = 2; k < 1 + nral; k++)
924 if ((iatoms[1 + nral] & (2 << k)) && (tiatoms[k] < 0))
926 /* This construction atoms is a vsite and not a home atom */
930 "Constructing atom %d of vsite atom %d is a vsite and non-home\n",
934 /* Find the vsite construction */
936 /* Check all interactions assigned to this atom */
937 int j = index[iatoms[k]];
938 while (j < index[iatoms[k] + 1])
940 int ftype_r = rtil[j++];
941 int nral_r = NRAL(ftype_r);
942 if (interaction_function[ftype_r].flags & IF_VSITE)
944 /* Add this vsite (recursion) */
952 a_gl + iatoms[k] - iatoms[1],
957 j += 1 + nral_rt(ftype_r);
964 /*! \brief Returns the squared distance between atoms \p i and \p j */
965 static real dd_dist2(t_pbc* pbc_null, const rvec* x, const int i, int j)
971 pbc_dx_aiuc(pbc_null, x[i], x[j], dx);
975 rvec_sub(x[i], x[j], dx);
981 /*! \brief Append t_idef structures 1 to nsrc in src to *dest */
982 static void combine_idef(InteractionDefinitions* dest, gmx::ArrayRef<const thread_work_t> src)
984 for (int ftype = 0; ftype < F_NRE; ftype++)
987 for (gmx::index s = 1; s < src.ssize(); s++)
989 n += src[s].idef.il[ftype].size();
993 for (gmx::index s = 1; s < src.ssize(); s++)
995 dest->il[ftype].append(src[s].idef.il[ftype]);
998 /* Position restraints need an additional treatment */
999 if (ftype == F_POSRES || ftype == F_FBPOSRES)
1001 int nposres = dest->il[ftype].size() / 2;
1002 std::vector<t_iparams>& iparams_dest =
1003 (ftype == F_POSRES ? dest->iparams_posres : dest->iparams_fbposres);
1005 /* Set nposres to the number of original position restraints in dest */
1006 for (gmx::index s = 1; s < src.ssize(); s++)
1008 nposres -= src[s].idef.il[ftype].size() / 2;
1011 for (gmx::index s = 1; s < src.ssize(); s++)
1013 const std::vector<t_iparams>& iparams_src =
1014 (ftype == F_POSRES ? src[s].idef.iparams_posres : src[s].idef.iparams_fbposres);
1015 iparams_dest.insert(iparams_dest.end(), iparams_src.begin(), iparams_src.end());
1017 /* Correct the indices into iparams_posres */
1018 for (int i = 0; i < src[s].idef.il[ftype].size() / 2; i++)
1020 /* Correct the index into iparams_posres */
1021 dest->il[ftype].iatoms[nposres * 2] = nposres;
1026 int(iparams_dest.size()) == nposres,
1027 "The number of parameters should match the number of restraints");
1033 /*! \brief Check and when available assign bonded interactions for local atom i
1035 static inline void check_assign_interactions_atom(int i,
1039 int numAtomsInMolecule,
1040 gmx::ArrayRef<const int> index,
1041 gmx::ArrayRef<const int> rtil,
1042 gmx_bool bInterMolInteractions,
1045 const gmx_domdec_t* dd,
1046 const gmx_domdec_zones_t* zones,
1047 const gmx_molblock_t* molb,
1054 const t_iparams* ip_in,
1055 InteractionDefinitions* idef,
1060 gmx::ArrayRef<const DDPairInteractionRanges> iZones = zones->iZones;
1065 t_iatom tiatoms[1 + MAXATOMLIST];
1067 const int ftype = rtil[j++];
1068 auto iatoms = gmx::constArrayRefFromArray(rtil.data() + j, rtil.size() - j);
1069 const int nral = NRAL(ftype);
1070 if (interaction_function[ftype].flags & IF_VSITE)
1072 assert(!bInterMolInteractions);
1073 /* The vsite construction goes where the vsite itself is */
1076 add_vsite(*dd->ga2la, index, rtil, ftype, nral, TRUE, i, i_gl, i_mol, iatoms.data(), idef);
1084 tiatoms[0] = iatoms[0];
1088 assert(!bInterMolInteractions);
1089 /* Assign single-body interactions to the home zone */
1094 if (ftype == F_POSRES)
1096 add_posres(mol, i_mol, numAtomsInMolecule, molb, tiatoms, ip_in, idef);
1098 else if (ftype == F_FBPOSRES)
1100 add_fbposres(mol, i_mol, numAtomsInMolecule, molb, tiatoms, ip_in, idef);
1110 /* This is a two-body interaction, we can assign
1111 * analogous to the non-bonded assignments.
1113 const int k_gl = (!bInterMolInteractions)
1115 /* Get the global index using the offset in the molecule */
1116 (i_gl + iatoms[2] - i_mol)
1118 if (const auto* entry = dd->ga2la->find(k_gl))
1120 int kz = entry->cell;
1125 /* Check zone interaction assignments */
1126 bUse = ((iz < iZones.ssize() && iz <= kz && iZones[iz].jZoneRange.isInRange(kz))
1127 || (kz < iZones.ssize() && iz > kz && iZones[kz].jZoneRange.isInRange(iz)));
1130 GMX_ASSERT(ftype != F_CONSTR || (iz == 0 && kz == 0),
1131 "Constraint assigned here should only involve home atoms");
1134 tiatoms[2] = entry->la;
1135 /* If necessary check the cgcm distance */
1136 if (bRCheck2B && dd_dist2(pbc_null, cg_cm, tiatoms[1], tiatoms[2]) >= rc2)
1149 /* Assign this multi-body bonded interaction to
1150 * the local node if we have all the atoms involved
1151 * (local or communicated) and the minimum zone shift
1152 * in each dimension is zero, for dimensions
1153 * with 2 DD cells an extra check may be necessary.
1155 ivec k_zero, k_plus;
1159 for (int k = 1; k <= nral && bUse; k++)
1161 const int k_gl = (!bInterMolInteractions)
1163 /* Get the global index using the offset in the molecule */
1164 (i_gl + iatoms[k] - i_mol)
1166 const auto* entry = dd->ga2la->find(k_gl);
1167 if (entry == nullptr || entry->cell >= zones->n)
1169 /* We do not have this atom of this interaction
1170 * locally, or it comes from more than one cell
1177 tiatoms[k] = entry->la;
1178 for (int d = 0; d < DIM; d++)
1180 if (zones->shift[entry->cell][d] == 0)
1191 bUse = (bUse && (k_zero[XX] != 0) && (k_zero[YY] != 0) && (k_zero[ZZ] != 0));
1194 for (int d = 0; (d < DIM && bUse); d++)
1196 /* Check if the cg_cm distance falls within
1197 * the cut-off to avoid possible multiple
1198 * assignments of bonded interactions.
1200 if (rcheck[d] && k_plus[d]
1201 && dd_dist2(pbc_null, cg_cm, tiatoms[k_zero[d]], tiatoms[k_plus[d]]) >= rc2)
1210 /* Add this interaction to the local topology */
1211 idef->il[ftype].push_back(tiatoms[0], nral, tiatoms + 1);
1212 /* Sum so we can check in global_stat
1213 * if we have everything.
1215 if (bBCheck || !(interaction_function[ftype].flags & IF_LIMZERO))
1221 j += 1 + nral_rt(ftype);
1225 /*! \brief This function looks up and assigns bonded interactions for zone iz.
1227 * With thread parallelizing each thread acts on a different atom range:
1228 * at_start to at_end.
1230 static int make_bondeds_zone(gmx_domdec_t* dd,
1231 const gmx_domdec_zones_t* zones,
1232 const std::vector<gmx_molblock_t>& molb,
1239 const t_iparams* ip_in,
1240 InteractionDefinitions* idef,
1242 const gmx::Range<int>& atomRange)
1249 gmx_reverse_top_t* rt = dd->reverse_top;
1251 bool bBCheck = rt->bBCheck;
1253 int nbonded_local = 0;
1255 for (int i : atomRange)
1257 /* Get the global atom number */
1258 const int i_gl = dd->globalAtomIndices[i];
1259 global_atomnr_to_moltype_ind(rt, i_gl, &mb, &mt, &mol, &i_mol);
1260 /* Check all intramolecular interactions assigned to this atom */
1261 gmx::ArrayRef<const int> index = rt->ril_mt[mt].index;
1262 gmx::ArrayRef<const t_iatom> rtil = rt->ril_mt[mt].il;
1264 check_assign_interactions_atom(i,
1268 rt->ril_mt[mt].numAtomsInMolecule,
1290 if (rt->bIntermolecularInteractions)
1292 /* Check all intermolecular interactions assigned to this atom */
1293 index = rt->ril_intermol.index;
1294 rtil = rt->ril_intermol.il;
1296 check_assign_interactions_atom(i,
1300 rt->ril_mt[mt].numAtomsInMolecule,
1323 return nbonded_local;
1326 /*! \brief Set the exclusion data for i-zone \p iz */
1327 static void make_exclusions_zone(gmx_domdec_t* dd,
1328 gmx_domdec_zones_t* zones,
1329 const std::vector<gmx_moltype_t>& moltype,
1331 ListOfLists<int>* lexcls,
1335 const gmx::ArrayRef<const int> intermolecularExclusionGroup)
1337 const gmx_ga2la_t& ga2la = *dd->ga2la;
1339 const auto& jAtomRange = zones->iZones[iz].jAtomRange;
1341 const gmx::index oldNumLists = lexcls->ssize();
1343 std::vector<int> exclusionsForAtom;
1344 for (int at = at_start; at < at_end; at++)
1346 exclusionsForAtom.clear();
1348 if (GET_CGINFO_EXCL_INTER(cginfo[at]))
1355 /* Copy the exclusions from the global top */
1356 int a_gl = dd->globalAtomIndices[at];
1357 global_atomnr_to_moltype_ind(dd->reverse_top, a_gl, &mb, &mt, &mol, &a_mol);
1358 const auto excls = moltype[mt].excls[a_mol];
1359 for (const int aj_mol : excls)
1361 if (const auto* jEntry = ga2la.find(a_gl + aj_mol - a_mol))
1363 /* This check is not necessary, but it can reduce
1364 * the number of exclusions in the list, which in turn
1365 * can speed up the pair list construction a bit.
1367 if (jAtomRange.isInRange(jEntry->la))
1369 exclusionsForAtom.push_back(jEntry->la);
1375 bool isExcludedAtom = !intermolecularExclusionGroup.empty()
1376 && std::find(intermolecularExclusionGroup.begin(),
1377 intermolecularExclusionGroup.end(),
1378 dd->globalAtomIndices[at])
1379 != intermolecularExclusionGroup.end();
1383 for (int qmAtomGlobalIndex : intermolecularExclusionGroup)
1385 if (const auto* entry = dd->ga2la->find(qmAtomGlobalIndex))
1387 exclusionsForAtom.push_back(entry->la);
1392 /* Append the exclusions for this atom to the topology */
1393 lexcls->pushBack(exclusionsForAtom);
1397 lexcls->ssize() - oldNumLists == at_end - at_start,
1398 "The number of exclusion list should match the number of atoms in the range");
1401 /*! \brief Generate and store all required local bonded interactions in \p idef and local exclusions in \p lexcls */
1402 static int make_local_bondeds_excls(gmx_domdec_t* dd,
1403 gmx_domdec_zones_t* zones,
1404 const gmx_mtop_t* mtop,
1412 InteractionDefinitions* idef,
1413 ListOfLists<int>* lexcls,
1416 int nzone_bondeds = 0;
1418 if (dd->reverse_top->bInterAtomicInteractions)
1420 nzone_bondeds = zones->n;
1424 /* Only single charge group (or atom) molecules, so interactions don't
1425 * cross zone boundaries and we only need to assign in the home zone.
1430 /* We only use exclusions from i-zones to i- and j-zones */
1431 const int numIZonesForExclusions = (dd->haveExclusions ? zones->iZones.size() : 0);
1433 gmx_reverse_top_t* rt = dd->reverse_top;
1437 /* Clear the counts */
1439 int nbonded_local = 0;
1444 for (int izone = 0; izone < nzone_bondeds; izone++)
1446 const int cg0 = zones->cg_range[izone];
1447 const int cg1 = zones->cg_range[izone + 1];
1449 const int numThreads = rt->th_work.size();
1450 #pragma omp parallel for num_threads(numThreads) schedule(static)
1451 for (int thread = 0; thread < numThreads; thread++)
1455 InteractionDefinitions* idef_t = nullptr;
1457 int cg0t = cg0 + ((cg1 - cg0) * thread) / numThreads;
1458 int cg1t = cg0 + ((cg1 - cg0) * (thread + 1)) / numThreads;
1466 idef_t = &rt->th_work[thread].idef;
1470 rt->th_work[thread].nbonded = make_bondeds_zone(dd,
1479 idef->iparams.data(),
1482 gmx::Range<int>(cg0t, cg1t));
1484 if (izone < numIZonesForExclusions)
1486 ListOfLists<int>* excl_t = nullptr;
1489 // Thread 0 stores exclusions directly in the final storage
1494 // Threads > 0 store in temporary storage, starting at list index 0
1495 excl_t = &rt->th_work[thread].excl;
1499 /* No charge groups and no distance check required */
1500 make_exclusions_zone(
1501 dd, zones, mtop->moltype, cginfo, excl_t, izone, cg0t, cg1t, mtop->intermolecularExclusionGroup);
1504 GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR
1507 if (rt->th_work.size() > 1)
1509 combine_idef(idef, rt->th_work);
1512 for (const thread_work_t& th_work : rt->th_work)
1514 nbonded_local += th_work.nbonded;
1517 if (izone < numIZonesForExclusions)
1519 for (std::size_t th = 1; th < rt->th_work.size(); th++)
1521 lexcls->appendListOfLists(rt->th_work[th].excl);
1523 for (const thread_work_t& th_work : rt->th_work)
1525 *excl_count += th_work.excl_count;
1532 fprintf(debug, "We have %d exclusions, check count %d\n", lexcls->numElements(), *excl_count);
1535 return nbonded_local;
1538 void dd_make_local_top(gmx_domdec_t* dd,
1539 gmx_domdec_zones_t* zones,
1546 const gmx_mtop_t& mtop,
1547 gmx_localtop_t* ltop)
1552 t_pbc pbc, *pbc_null = nullptr;
1556 fprintf(debug, "Making local topology\n");
1559 bool bRCheckMB = false;
1560 bool bRCheck2B = false;
1562 if (dd->reverse_top->bInterAtomicInteractions)
1564 /* We need to check to which cell bondeds should be assigned */
1565 rc = dd_cutoff_twobody(dd);
1568 fprintf(debug, "Two-body bonded cut-off distance is %g\n", rc);
1571 /* Should we check cg_cm distances when assigning bonded interactions? */
1572 for (int d = 0; d < DIM; d++)
1575 /* Only need to check for dimensions where the part of the box
1576 * that is not communicated is smaller than the cut-off.
1578 if (d < npbcdim && dd->numCells[d] > 1
1579 && (dd->numCells[d] - npulse[d]) * cellsize_min[d] < 2 * rc)
1581 if (dd->numCells[d] == 2)
1586 /* Check for interactions between two atoms,
1587 * where we can allow interactions up to the cut-off,
1588 * instead of up to the smallest cell dimension.
1595 "dim %d cellmin %f bonded rcheck[%d] = %d, bRCheck2B = %s\n",
1600 gmx::boolToString(bRCheck2B));
1603 if (bRCheckMB || bRCheck2B)
1607 pbc_null = set_pbc_dd(&pbc, fr->pbcType, dd->numCells, TRUE, box);
1616 dd->nbonded_local = make_local_bondeds_excls(dd,
1630 /* The ilist is not sorted yet,
1631 * we can only do this when we have the charge arrays.
1633 ltop->idef.ilsort = ilsortUNKNOWN;
1636 void dd_sort_local_top(gmx_domdec_t* dd, const t_mdatoms* mdatoms, gmx_localtop_t* ltop)
1638 if (dd->reverse_top->ilsort == ilsortNO_FE)
1640 ltop->idef.ilsort = ilsortNO_FE;
1644 gmx_sort_ilist_fe(<op->idef, mdatoms->chargeA, mdatoms->chargeB);
1648 void dd_init_local_state(gmx_domdec_t* dd, const t_state* state_global, t_state* state_local)
1650 int buf[NITEM_DD_INIT_LOCAL_STATE];
1654 buf[0] = state_global->flags;
1655 buf[1] = state_global->ngtc;
1656 buf[2] = state_global->nnhpres;
1657 buf[3] = state_global->nhchainlength;
1658 buf[4] = state_global->dfhist ? state_global->dfhist->nlambda : 0;
1660 dd_bcast(dd, NITEM_DD_INIT_LOCAL_STATE * sizeof(int), buf);
1662 init_gtc_state(state_local, buf[1], buf[2], buf[3]);
1663 init_dfhist_state(state_local, buf[4]);
1664 state_local->flags = buf[0];
1667 /*! \brief Check if a link is stored in \p link between charge groups \p cg_gl and \p cg_gl_j and if not so, store a link */
1668 static void check_link(t_blocka* link, int cg_gl, int cg_gl_j)
1670 bool bFound = false;
1671 for (int k = link->index[cg_gl]; k < link->index[cg_gl + 1]; k++)
1673 GMX_RELEASE_ASSERT(link->a, "Inconsistent NULL pointer while making charge-group links");
1674 if (link->a[k] == cg_gl_j)
1681 GMX_RELEASE_ASSERT(link->a || link->index[cg_gl + 1] + 1 > link->nalloc_a,
1682 "Inconsistent allocation of link");
1683 /* Add this charge group link */
1684 if (link->index[cg_gl + 1] + 1 > link->nalloc_a)
1686 link->nalloc_a = over_alloc_large(link->index[cg_gl + 1] + 1);
1687 srenew(link->a, link->nalloc_a);
1689 link->a[link->index[cg_gl + 1]] = cg_gl_j;
1690 link->index[cg_gl + 1]++;
1694 t_blocka* makeBondedLinks(const gmx_mtop_t& mtop, gmx::ArrayRef<cginfo_mb_t> cginfo_mb)
1696 t_blocka* link = nullptr;
1698 /* For each atom make a list of other atoms in the system
1699 * that a linked to it via bonded interactions
1700 * which are also stored in reverse_top.
1703 reverse_ilist_t ril_intermol;
1704 if (mtop.bIntermolecularInteractions)
1708 atoms.nr = mtop.natoms;
1709 atoms.atom = nullptr;
1711 GMX_RELEASE_ASSERT(mtop.intermolecular_ilist,
1712 "We should have an ilist when intermolecular interactions are on");
1714 make_reverse_ilist(*mtop.intermolecular_ilist, &atoms, FALSE, FALSE, FALSE, TRUE, &ril_intermol);
1718 snew(link->index, mtop.natoms + 1);
1725 for (size_t mb = 0; mb < mtop.molblock.size(); mb++)
1727 const gmx_molblock_t& molb = mtop.molblock[mb];
1732 const gmx_moltype_t& molt = mtop.moltype[molb.type];
1733 /* Make a reverse ilist in which the interactions are linked
1734 * to all atoms, not only the first atom as in gmx_reverse_top.
1735 * The constraints are discarded here.
1737 reverse_ilist_t ril;
1738 make_reverse_ilist(molt.ilist, &molt.atoms, FALSE, FALSE, FALSE, TRUE, &ril);
1740 cginfo_mb_t* cgi_mb = &cginfo_mb[mb];
1743 for (mol = 0; mol < (mtop.bIntermolecularInteractions ? molb.nmol : 1); mol++)
1745 for (int a = 0; a < molt.atoms.nr; a++)
1747 int cg_gl = cg_offset + a;
1748 link->index[cg_gl + 1] = link->index[cg_gl];
1749 int i = ril.index[a];
1750 while (i < ril.index[a + 1])
1752 int ftype = ril.il[i++];
1753 int nral = NRAL(ftype);
1754 /* Skip the ifunc index */
1756 for (int j = 0; j < nral; j++)
1758 int aj = ril.il[i + j];
1761 check_link(link, cg_gl, cg_offset + aj);
1764 i += nral_rt(ftype);
1767 if (mtop.bIntermolecularInteractions)
1769 int i = ril_intermol.index[cg_gl];
1770 while (i < ril_intermol.index[cg_gl + 1])
1772 int ftype = ril_intermol.il[i++];
1773 int nral = NRAL(ftype);
1774 /* Skip the ifunc index */
1776 for (int j = 0; j < nral; j++)
1778 /* Here we assume we have no charge groups;
1779 * this has been checked above.
1781 int aj = ril_intermol.il[i + j];
1782 check_link(link, cg_gl, aj);
1784 i += nral_rt(ftype);
1787 if (link->index[cg_gl + 1] - link->index[cg_gl] > 0)
1789 SET_CGINFO_BOND_INTER(cgi_mb->cginfo[a]);
1794 cg_offset += molt.atoms.nr;
1796 int nlink_mol = link->index[cg_offset] - link->index[cg_offset - molt.atoms.nr];
1801 "molecule type '%s' %d atoms has %d atom links through bonded interac.\n",
1807 if (molb.nmol > mol)
1809 /* Copy the data for the rest of the molecules in this block */
1810 link->nalloc_a += (molb.nmol - mol) * nlink_mol;
1811 srenew(link->a, link->nalloc_a);
1812 for (; mol < molb.nmol; mol++)
1814 for (int a = 0; a < molt.atoms.nr; a++)
1816 int cg_gl = cg_offset + a;
1817 link->index[cg_gl + 1] = link->index[cg_gl + 1 - molt.atoms.nr] + nlink_mol;
1818 for (int j = link->index[cg_gl]; j < link->index[cg_gl + 1]; j++)
1820 link->a[j] = link->a[j - nlink_mol] + molt.atoms.nr;
1822 if (link->index[cg_gl + 1] - link->index[cg_gl] > 0
1823 && cg_gl - cgi_mb->cg_start < cgi_mb->cg_mod)
1825 SET_CGINFO_BOND_INTER(cgi_mb->cginfo[cg_gl - cgi_mb->cg_start]);
1829 cg_offset += molt.atoms.nr;
1836 fprintf(debug, "Of the %d atoms %d are linked via bonded interactions\n", mtop.natoms, ncgi);
1848 } bonded_distance_t;
1850 /*! \brief Compare distance^2 \p r2 against the distance in \p bd and if larger store it along with \p ftype and atom indices \p a1 and \p a2 */
1851 static void update_max_bonded_distance(real r2, int ftype, int a1, int a2, bonded_distance_t* bd)
1862 /*! \brief Set the distance, function type and atom indices for the longest distance between atoms of molecule type \p molt for two-body and multi-body bonded interactions */
1863 static void bonded_cg_distance_mol(const gmx_moltype_t* molt,
1866 ArrayRef<const RVec> x,
1867 bonded_distance_t* bd_2b,
1868 bonded_distance_t* bd_mb)
1870 for (int ftype = 0; ftype < F_NRE; ftype++)
1872 if (dd_check_ftype(ftype, bBCheck, FALSE, FALSE))
1874 const auto& il = molt->ilist[ftype];
1875 int nral = NRAL(ftype);
1878 for (int i = 0; i < il.size(); i += 1 + nral)
1880 for (int ai = 0; ai < nral; ai++)
1882 int atomI = il.iatoms[i + 1 + ai];
1883 for (int aj = ai + 1; aj < nral; aj++)
1885 int atomJ = il.iatoms[i + 1 + aj];
1888 real rij2 = distance2(x[atomI], x[atomJ]);
1890 update_max_bonded_distance(
1891 rij2, ftype, atomI, atomJ, (nral == 2) ? bd_2b : bd_mb);
1901 const auto& excls = molt->excls;
1902 for (gmx::index ai = 0; ai < excls.ssize(); ai++)
1904 for (const int aj : excls[ai])
1908 real rij2 = distance2(x[ai], x[aj]);
1910 /* There is no function type for exclusions, use -1 */
1911 update_max_bonded_distance(rij2, -1, ai, aj, bd_2b);
1918 /*! \brief Set the distance, function type and atom indices for the longest atom distance involved in intermolecular interactions for two-body and multi-body bonded interactions */
1919 static void bonded_distance_intermol(const InteractionLists& ilists_intermol,
1921 ArrayRef<const RVec> x,
1924 bonded_distance_t* bd_2b,
1925 bonded_distance_t* bd_mb)
1929 set_pbc(&pbc, pbcType, box);
1931 for (int ftype = 0; ftype < F_NRE; ftype++)
1933 if (dd_check_ftype(ftype, bBCheck, FALSE, FALSE))
1935 const auto& il = ilists_intermol[ftype];
1936 int nral = NRAL(ftype);
1938 /* No nral>1 check here, since intermol interactions always
1939 * have nral>=2 (and the code is also correct for nral=1).
1941 for (int i = 0; i < il.size(); i += 1 + nral)
1943 for (int ai = 0; ai < nral; ai++)
1945 int atom_i = il.iatoms[i + 1 + ai];
1947 for (int aj = ai + 1; aj < nral; aj++)
1951 int atom_j = il.iatoms[i + 1 + aj];
1953 pbc_dx(&pbc, x[atom_i], x[atom_j], dx);
1955 const real rij2 = norm2(dx);
1957 update_max_bonded_distance(rij2, ftype, atom_i, atom_j, (nral == 2) ? bd_2b : bd_mb);
1965 //! Returns whether \p molt has at least one virtual site
1966 static bool moltypeHasVsite(const gmx_moltype_t& molt)
1968 bool hasVsite = false;
1969 for (int i = 0; i < F_NRE; i++)
1971 if ((interaction_function[i].flags & IF_VSITE) && !molt.ilist[i].empty())
1980 //! Returns coordinates not broken over PBC for a molecule
1981 static void getWholeMoleculeCoordinates(const gmx_moltype_t* molt,
1982 const gmx_ffparams_t* ffparams,
1986 ArrayRef<const RVec> x,
1989 if (pbcType != PbcType::No)
1991 mk_mshift(nullptr, graph, pbcType, box, as_rvec_array(x.data()));
1993 shift_x(graph, box, as_rvec_array(x.data()), as_rvec_array(xs.data()));
1994 /* By doing an extra mk_mshift the molecules that are broken
1995 * because they were e.g. imported from another software
1996 * will be made whole again. Such are the healing powers
1999 mk_mshift(nullptr, graph, pbcType, box, as_rvec_array(xs.data()));
2003 /* We copy the coordinates so the original coordinates remain
2004 * unchanged, just to be 100% sure that we do not affect
2005 * binary reproducibility of simulations.
2007 for (int i = 0; i < molt->atoms.nr; i++)
2009 copy_rvec(x[i], xs[i]);
2013 if (moltypeHasVsite(*molt))
2015 gmx::constructVirtualSites(xs, ffparams->iparams, molt->ilist);
2019 void dd_bonded_cg_distance(const gmx::MDLogger& mdlog,
2020 const gmx_mtop_t* mtop,
2021 const t_inputrec* ir,
2022 ArrayRef<const RVec> x,
2028 bonded_distance_t bd_2b = { 0, -1, -1, -1 };
2029 bonded_distance_t bd_mb = { 0, -1, -1, -1 };
2031 bool bExclRequired = inputrecExclForces(ir);
2036 for (const gmx_molblock_t& molb : mtop->molblock)
2038 const gmx_moltype_t& molt = mtop->moltype[molb.type];
2039 if (molt.atoms.nr == 1 || molb.nmol == 0)
2041 at_offset += molb.nmol * molt.atoms.nr;
2046 if (ir->pbcType != PbcType::No)
2048 graph = mk_graph_moltype(molt);
2051 std::vector<RVec> xs(molt.atoms.nr);
2052 for (int mol = 0; mol < molb.nmol; mol++)
2054 getWholeMoleculeCoordinates(&molt,
2059 x.subArray(at_offset, molt.atoms.nr),
2062 bonded_distance_t bd_mol_2b = { 0, -1, -1, -1 };
2063 bonded_distance_t bd_mol_mb = { 0, -1, -1, -1 };
2065 bonded_cg_distance_mol(&molt, bBCheck, bExclRequired, xs, &bd_mol_2b, &bd_mol_mb);
2067 /* Process the mol data adding the atom index offset */
2068 update_max_bonded_distance(bd_mol_2b.r2,
2070 at_offset + bd_mol_2b.a1,
2071 at_offset + bd_mol_2b.a2,
2073 update_max_bonded_distance(bd_mol_mb.r2,
2075 at_offset + bd_mol_mb.a1,
2076 at_offset + bd_mol_mb.a2,
2079 at_offset += molt.atoms.nr;
2084 if (mtop->bIntermolecularInteractions)
2086 GMX_RELEASE_ASSERT(mtop->intermolecular_ilist,
2087 "We should have an ilist when intermolecular interactions are on");
2089 bonded_distance_intermol(*mtop->intermolecular_ilist, bBCheck, x, ir->pbcType, box, &bd_2b, &bd_mb);
2092 *r_2b = sqrt(bd_2b.r2);
2093 *r_mb = sqrt(bd_mb.r2);
2095 if (*r_2b > 0 || *r_mb > 0)
2097 GMX_LOG(mdlog.info).appendText("Initial maximum distances in bonded interactions:");
2101 .appendTextFormatted(
2102 " two-body bonded interactions: %5.3f nm, %s, atoms %d %d",
2104 (bd_2b.ftype >= 0) ? interaction_function[bd_2b.ftype].longname : "Exclusion",
2111 .appendTextFormatted(
2112 " multi-body bonded interactions: %5.3f nm, %s, atoms %d %d",
2114 interaction_function[bd_mb.ftype].longname,