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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)
169 if (interaction_function[ftype].flags & IF_VSITE)
171 /* With vsites the reverse topology contains an extra entry
172 * for storing if constructing atoms are vsites.
180 /*! \brief Return whether interactions of type \p ftype need to be assigned exactly once */
181 static gmx_bool dd_check_ftype(int ftype, gmx_bool bBCheck, gmx_bool bConstr, gmx_bool bSettle)
183 return ((((interaction_function[ftype].flags & IF_BOND) != 0U)
184 && ((interaction_function[ftype].flags & IF_VSITE) == 0U)
185 && (bBCheck || ((interaction_function[ftype].flags & IF_LIMZERO) == 0U)))
186 || (bConstr && (ftype == F_CONSTR || ftype == F_CONSTRNC)) || (bSettle && ftype == F_SETTLE));
189 /*! \brief Checks whether interactions have been assigned for one function type
191 * Loops over a list of interactions in the local topology of one function type
192 * and flags each of the interactions as assigned in the global \p isAssigned list.
193 * Exits with an inconsistency error when an interaction is assigned more than once.
195 static void flagInteractionsForType(const int ftype,
196 const InteractionList& il,
197 const reverse_ilist_t& ril,
198 const gmx::Range<int>& atomRange,
199 const int numAtomsPerMolecule,
200 gmx::ArrayRef<const int> globalAtomIndices,
201 gmx::ArrayRef<int> isAssigned)
203 const int nril_mol = ril.index[numAtomsPerMolecule];
204 const int nral = NRAL(ftype);
206 for (int i = 0; i < il.size(); i += 1 + nral)
208 // ia[0] is the interaction type, ia[1, ...] the atom indices
209 const int* ia = il.iatoms.data() + i;
210 // Extract the global atom index of the first atom in this interaction
211 const int a0 = globalAtomIndices[ia[1]];
212 /* Check if this interaction is in
213 * the currently checked molblock.
215 if (atomRange.isInRange(a0))
217 // The molecule index in the list of this molecule type
218 const int moleculeIndex = (a0 - atomRange.begin()) / numAtomsPerMolecule;
219 const int atomOffset = (a0 - atomRange.begin()) - moleculeIndex * numAtomsPerMolecule;
220 const int globalAtomStartInMolecule = atomRange.begin() + moleculeIndex * numAtomsPerMolecule;
221 int j_mol = ril.index[atomOffset];
223 while (j_mol < ril.index[atomOffset + 1] && !found)
225 const int j = moleculeIndex * nril_mol + j_mol;
226 const int ftype_j = ril.il[j_mol];
227 /* Here we need to check if this interaction has
228 * not already been assigned, since we could have
229 * multiply defined interactions.
231 if (ftype == ftype_j && ia[0] == ril.il[j_mol + 1] && isAssigned[j] == 0)
233 /* Check the atoms */
235 for (int a = 0; a < nral; a++)
237 if (globalAtomIndices[ia[1 + a]]
238 != globalAtomStartInMolecule + ril.il[j_mol + 2 + a])
248 j_mol += 2 + nral_rt(ftype_j);
252 gmx_incons("Some interactions seem to be assigned multiple times");
258 /*! \brief Help print error output when interactions are missing in a molblock
260 * \note This function needs to be called on all ranks (contains a global summation)
262 static std::string printMissingInteractionsMolblock(t_commrec* cr,
263 const gmx_reverse_top_t& rt,
264 const char* moltypename,
265 const reverse_ilist_t& ril,
266 const gmx::Range<int>& atomRange,
267 const int numAtomsPerMolecule,
268 const int numMolecules,
269 const InteractionDefinitions& idef)
271 const int nril_mol = ril.index[numAtomsPerMolecule];
272 std::vector<int> isAssigned(numMolecules * nril_mol, 0);
273 gmx::StringOutputStream stream;
274 gmx::TextWriter log(&stream);
276 for (int ftype = 0; ftype < F_NRE; ftype++)
278 if (dd_check_ftype(ftype, rt.bBCheck, rt.bConstr, rt.bSettle))
280 flagInteractionsForType(
281 ftype, idef.il[ftype], ril, atomRange, numAtomsPerMolecule, cr->dd->globalAtomIndices, isAssigned);
285 gmx_sumi(isAssigned.size(), isAssigned.data(), cr);
287 const int numMissingToPrint = 10;
289 for (int mol = 0; mol < numMolecules; mol++)
292 while (j_mol < nril_mol)
294 int ftype = ril.il[j_mol];
295 int nral = NRAL(ftype);
296 int j = mol * nril_mol + j_mol;
297 if (isAssigned[j] == 0 && !(interaction_function[ftype].flags & IF_VSITE))
299 if (DDMASTER(cr->dd))
303 log.writeLineFormatted("Molecule type '%s'", moltypename);
304 log.writeLineFormatted(
305 "the first %d missing interactions, except for exclusions:",
308 log.writeStringFormatted("%20s atoms", interaction_function[ftype].longname);
310 for (a = 0; a < nral; a++)
312 log.writeStringFormatted("%5d", ril.il[j_mol + 2 + a] + 1);
316 log.writeString(" ");
319 log.writeString(" global");
320 for (a = 0; a < nral; a++)
322 log.writeStringFormatted("%6d",
323 atomRange.begin() + mol * numAtomsPerMolecule
324 + ril.il[j_mol + 2 + a] + 1);
326 log.ensureLineBreak();
329 if (i >= numMissingToPrint)
334 j_mol += 2 + nral_rt(ftype);
338 return stream.toString();
341 /*! \brief Help print error output when interactions are missing */
342 static void printMissingInteractionsAtoms(const gmx::MDLogger& mdlog,
344 const gmx_mtop_t& mtop,
345 const InteractionDefinitions& idef)
347 const gmx_reverse_top_t& rt = *cr->dd->reverse_top;
349 /* Print the atoms in the missing interactions per molblock */
351 for (const gmx_molblock_t& molb : mtop.molblock)
353 const gmx_moltype_t& moltype = mtop.moltype[molb.type];
354 const int a_start = a_end;
355 a_end = a_start + molb.nmol * moltype.atoms.nr;
356 const gmx::Range<int> atomRange(a_start, a_end);
358 auto warning = printMissingInteractionsMolblock(
359 cr, rt, *(moltype.name), rt.ril_mt[molb.type], atomRange, moltype.atoms.nr, molb.nmol, idef);
361 GMX_LOG(mdlog.warning).appendText(warning);
365 void dd_print_missing_interactions(const gmx::MDLogger& mdlog,
368 const gmx_mtop_t* top_global,
369 const gmx_localtop_t* top_local,
370 gmx::ArrayRef<const gmx::RVec> x,
373 int ndiff_tot, cl[F_NRE], n, ndiff, rest_global, rest_local;
379 GMX_LOG(mdlog.warning)
381 "Not all bonded interactions have been properly assigned to the domain "
382 "decomposition cells");
384 ndiff_tot = local_count - dd->nbonded_global;
386 for (ftype = 0; ftype < F_NRE; ftype++)
389 cl[ftype] = top_local->idef.il[ftype].size() / (1 + nral);
392 gmx_sumi(F_NRE, cl, cr);
396 GMX_LOG(mdlog.warning).appendText("A list of missing interactions:");
397 rest_global = dd->nbonded_global;
398 rest_local = local_count;
399 for (ftype = 0; ftype < F_NRE; ftype++)
401 /* In the reverse and local top all constraints are merged
402 * into F_CONSTR. So in the if statement we skip F_CONSTRNC
403 * and add these constraints when doing F_CONSTR.
405 if (((interaction_function[ftype].flags & IF_BOND)
406 && (dd->reverse_top->bBCheck || !(interaction_function[ftype].flags & IF_LIMZERO)))
407 || (dd->reverse_top->bConstr && ftype == F_CONSTR)
408 || (dd->reverse_top->bSettle && ftype == F_SETTLE))
410 n = gmx_mtop_ftype_count(top_global, ftype);
411 if (ftype == F_CONSTR)
413 n += gmx_mtop_ftype_count(top_global, F_CONSTRNC);
415 ndiff = cl[ftype] - n;
418 GMX_LOG(mdlog.warning)
419 .appendTextFormatted("%20s of %6d missing %6d",
420 interaction_function[ftype].longname,
425 rest_local -= cl[ftype];
429 ndiff = rest_local - rest_global;
432 GMX_LOG(mdlog.warning).appendTextFormatted("%20s of %6d missing %6d", "exclusions", rest_global, -ndiff);
436 printMissingInteractionsAtoms(mdlog, cr, *top_global, top_local->idef);
437 write_dd_pdb("dd_dump_err", 0, "dump", top_global, cr, -1, as_rvec_array(x.data()), box);
439 std::string errorMessage;
444 "One or more interactions were assigned to multiple domains of the domain "
445 "decompostion. Please report this bug.";
449 errorMessage = gmx::formatString(
450 "%d of the %d bonded interactions could not be calculated because some atoms "
451 "involved moved further apart than the multi-body cut-off distance (%g nm) or the "
452 "two-body cut-off distance (%g nm), see option -rdd, for pairs and tabulated bonds "
453 "also see option -ddcheck",
455 cr->dd->nbonded_global,
456 dd_cutoff_multibody(dd),
457 dd_cutoff_twobody(dd));
459 gmx_fatal_collective(FARGS, cr->mpi_comm_mygroup, MASTER(cr), "%s", errorMessage.c_str());
462 /*! \brief Return global topology molecule information for global atom index \p i_gl */
463 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)
465 const MolblockIndices* mbi = rt->mbi.data();
467 int end = rt->mbi.size(); /* exclusive */
470 /* binary search for molblock_ind */
473 mid = (start + end) / 2;
474 if (i_gl >= mbi[mid].a_end)
478 else if (i_gl < mbi[mid].a_start)
492 *mol = (i_gl - mbi->a_start) / mbi->natoms_mol;
493 *i_mol = (i_gl - mbi->a_start) - (*mol) * mbi->natoms_mol;
496 /*! \brief Returns the maximum number of exclusions per atom */
497 static int getMaxNumExclusionsPerAtom(const ListOfLists<int>& excls)
500 for (gmx::index at = 0; at < excls.ssize(); at++)
502 const auto list = excls[at];
503 const int numExcls = list.ssize();
505 GMX_RELEASE_ASSERT(numExcls != 1 || list[0] == at,
506 "With 1 exclusion we expect a self-exclusion");
508 maxNumExcls = std::max(maxNumExcls, numExcls);
514 /*! \brief Run the reverse ilist generation and store it in r_il when \p bAssign = TRUE */
515 static int low_make_reverse_ilist(const InteractionLists& il_mt,
521 gmx::ArrayRef<const int> r_index,
522 gmx::ArrayRef<int> r_il,
523 gmx_bool bLinkToAllAtoms,
526 int ftype, j, nlink, link;
531 for (ftype = 0; ftype < F_NRE; ftype++)
533 if ((interaction_function[ftype].flags & (IF_BOND | IF_VSITE))
534 || (bConstr && (ftype == F_CONSTR || ftype == F_CONSTRNC)) || (bSettle && ftype == F_SETTLE))
536 const bool bVSite = ((interaction_function[ftype].flags & IF_VSITE) != 0U);
537 const int nral = NRAL(ftype);
538 const auto& il = il_mt[ftype];
539 for (int i = 0; i < il.size(); i += 1 + nral)
541 const int* ia = il.iatoms.data() + i;
546 /* We don't need the virtual sites for the cg-links */
556 /* Couple to the first atom in the interaction */
559 for (link = 0; link < nlink; link++)
564 GMX_ASSERT(!r_il.empty(), "with bAssign not allowed to be empty");
565 GMX_ASSERT(!r_index.empty(), "with bAssign not allowed to be empty");
566 r_il[r_index[a] + count[a]] = (ftype == F_CONSTRNC ? F_CONSTR : ftype);
567 r_il[r_index[a] + count[a] + 1] = ia[0];
568 for (j = 1; j < 1 + nral; j++)
570 /* Store the molecular atom number */
571 r_il[r_index[a] + count[a] + 1 + j] = ia[j];
574 if (interaction_function[ftype].flags & IF_VSITE)
578 /* Add an entry to iatoms for storing
579 * which of the constructing atoms are
582 r_il[r_index[a] + count[a] + 2 + nral] = 0;
583 for (j = 2; j < 1 + nral; j++)
585 if (atom[ia[j]].ptype == eptVSite)
587 r_il[r_index[a] + count[a] + 2 + nral] |= (2 << j);
594 /* We do not count vsites since they are always
595 * uniquely assigned and can be assigned
596 * to multiple nodes with recursive vsites.
598 if (bBCheck || !(interaction_function[ftype].flags & IF_LIMZERO))
603 count[a] += 2 + nral_rt(ftype);
612 /*! \brief Make the reverse ilist: a list of bonded interactions linked to atoms */
613 static int make_reverse_ilist(const InteractionLists& ilist,
614 const t_atoms* atoms,
618 gmx_bool bLinkToAllAtoms,
619 reverse_ilist_t* ril_mt)
621 int nat_mt, *count, i, nint_mt;
623 /* Count the interactions */
626 low_make_reverse_ilist(
627 ilist, atoms->atom, count, bConstr, bSettle, bBCheck, {}, {}, bLinkToAllAtoms, FALSE);
629 ril_mt->index.push_back(0);
630 for (i = 0; i < nat_mt; i++)
632 ril_mt->index.push_back(ril_mt->index[i] + count[i]);
635 ril_mt->il.resize(ril_mt->index[nat_mt]);
637 /* Store the interactions */
638 nint_mt = low_make_reverse_ilist(
639 ilist, atoms->atom, count, bConstr, bSettle, bBCheck, ril_mt->index, ril_mt->il, bLinkToAllAtoms, TRUE);
643 ril_mt->numAtomsInMolecule = atoms->nr;
648 /*! \brief Generate the reverse topology */
649 static gmx_reverse_top_t make_reverse_top(const gmx_mtop_t* mtop,
656 gmx_reverse_top_t rt;
658 /* Should we include constraints (for SHAKE) in rt? */
659 rt.bConstr = bConstr;
660 rt.bSettle = bSettle;
661 rt.bBCheck = bBCheck;
663 rt.bInterAtomicInteractions = mtop->bIntermolecularInteractions;
664 rt.ril_mt.resize(mtop->moltype.size());
665 rt.ril_mt_tot_size = 0;
666 std::vector<int> nint_mt;
667 for (size_t mt = 0; mt < mtop->moltype.size(); mt++)
669 const gmx_moltype_t& molt = mtop->moltype[mt];
670 if (molt.atoms.nr > 1)
672 rt.bInterAtomicInteractions = true;
675 /* Make the atom to interaction list for this molecule type */
676 int numberOfInteractions = make_reverse_ilist(
677 molt.ilist, &molt.atoms, rt.bConstr, rt.bSettle, rt.bBCheck, FALSE, &rt.ril_mt[mt]);
678 nint_mt.push_back(numberOfInteractions);
680 rt.ril_mt_tot_size += rt.ril_mt[mt].index[molt.atoms.nr];
684 fprintf(debug, "The total size of the atom to interaction index is %d integers\n", rt.ril_mt_tot_size);
688 for (const gmx_molblock_t& molblock : mtop->molblock)
690 *nint += molblock.nmol * nint_mt[molblock.type];
693 /* Make an intermolecular reverse top, if necessary */
694 rt.bIntermolecularInteractions = mtop->bIntermolecularInteractions;
695 if (rt.bIntermolecularInteractions)
697 t_atoms atoms_global;
699 atoms_global.nr = mtop->natoms;
700 atoms_global.atom = nullptr; /* Only used with virtual sites */
702 GMX_RELEASE_ASSERT(mtop->intermolecular_ilist,
703 "We should have an ilist when intermolecular interactions are on");
705 *nint += make_reverse_ilist(
706 *mtop->intermolecular_ilist, &atoms_global, rt.bConstr, rt.bSettle, rt.bBCheck, FALSE, &rt.ril_intermol);
709 if (bFE && gmx_mtop_bondeds_free_energy(mtop))
711 rt.ilsort = ilsortFE_UNSORTED;
715 rt.ilsort = ilsortNO_FE;
718 /* Make a molblock index for fast searching */
720 for (size_t mb = 0; mb < mtop->molblock.size(); mb++)
722 const gmx_molblock_t& molb = mtop->molblock[mb];
723 const int numAtomsPerMol = mtop->moltype[molb.type].atoms.nr;
726 i += molb.nmol * numAtomsPerMol;
728 mbi.natoms_mol = numAtomsPerMol;
729 mbi.type = molb.type;
730 rt.mbi.push_back(mbi);
733 for (int th = 0; th < gmx_omp_nthreads_get(emntDomdec); th++)
735 rt.th_work.emplace_back(mtop->ffparams);
741 void dd_make_reverse_top(FILE* fplog,
743 const gmx_mtop_t* mtop,
744 const gmx::VirtualSitesHandler* vsite,
745 const t_inputrec* ir,
750 fprintf(fplog, "\nLinking all bonded interactions to atoms\n");
753 /* If normal and/or settle constraints act only within charge groups,
754 * we can store them in the reverse top and simply assign them to domains.
755 * Otherwise we need to assign them to multiple domains and set up
756 * the parallel version constraint algorithm(s).
759 dd->reverse_top = new gmx_reverse_top_t;
760 *dd->reverse_top = make_reverse_top(mtop,
762 !dd->comm->systemInfo.haveSplitConstraints,
763 !dd->comm->systemInfo.haveSplitSettles,
765 &dd->nbonded_global);
767 dd->haveExclusions = false;
768 for (const gmx_molblock_t& molb : mtop->molblock)
770 const int maxNumExclusionsPerAtom = getMaxNumExclusionsPerAtom(mtop->moltype[molb.type].excls);
771 // We checked above that max 1 exclusion means only self exclusions
772 if (maxNumExclusionsPerAtom > 1)
774 dd->haveExclusions = true;
778 if (vsite && vsite->numInterUpdategroupVirtualSites() > 0)
783 "There are %d inter update-group virtual sites,\n"
784 "will an extra communication step for selected coordinates and forces\n",
785 vsite->numInterUpdategroupVirtualSites());
787 init_domdec_vsites(dd, vsite->numInterUpdategroupVirtualSites());
790 if (dd->comm->systemInfo.haveSplitConstraints || dd->comm->systemInfo.haveSplitSettles)
792 init_domdec_constraints(dd, mtop);
796 fprintf(fplog, "\n");
800 /*! \brief Store a vsite interaction at the end of \p il
802 * This routine is very similar to add_ifunc, but vsites interactions
803 * have more work to do than other kinds of interactions, and the
804 * complex way nral (and thus vector contents) depends on ftype
805 * confuses static analysis tools unless we fuse the vsite
806 * atom-indexing organization code with the ifunc-adding code, so that
807 * they can see that nral is the same value. */
808 static inline void add_ifunc_for_vsites(t_iatom* tiatoms,
809 const gmx_ga2la_t& ga2la,
815 const t_iatom* iatoms,
819 tiatoms[0] = iatoms[0];
823 /* We know the local index of the first atom */
828 /* Convert later in make_local_vsites */
829 tiatoms[1] = -a_gl - 1;
832 GMX_ASSERT(nral >= 2 && nral <= 5, "Invalid nral for vsites");
833 for (int k = 2; k < 1 + nral; k++)
835 int ak_gl = a_gl + iatoms[k] - a_mol;
836 if (const int* homeIndex = ga2la.findHome(ak_gl))
838 tiatoms[k] = *homeIndex;
842 /* Copy the global index, convert later in make_local_vsites */
843 tiatoms[k] = -(ak_gl + 1);
845 // Note that ga2la_get_home always sets the third parameter if
848 il->push_back(tiatoms[0], nral, tiatoms + 1);
851 /*! \brief Store a position restraint in idef and iatoms, complex because the parameters are different for each entry */
852 static void add_posres(int mol,
854 int numAtomsInMolecule,
855 const gmx_molblock_t* molb,
857 const t_iparams* ip_in,
858 InteractionDefinitions* idef)
860 /* This position restraint has not been added yet,
861 * so it's index is the current number of position restraints.
863 const int n = idef->il[F_POSRES].size() / 2;
865 /* Get the position restraint coordinates from the molblock */
866 const int a_molb = mol * numAtomsInMolecule + a_mol;
867 GMX_ASSERT(a_molb < ssize(molb->posres_xA),
868 "We need a sufficient number of position restraint coordinates");
869 /* Copy the force constants */
870 t_iparams ip = ip_in[iatoms[0]];
871 ip.posres.pos0A[XX] = molb->posres_xA[a_molb][XX];
872 ip.posres.pos0A[YY] = molb->posres_xA[a_molb][YY];
873 ip.posres.pos0A[ZZ] = molb->posres_xA[a_molb][ZZ];
874 if (!molb->posres_xB.empty())
876 ip.posres.pos0B[XX] = molb->posres_xB[a_molb][XX];
877 ip.posres.pos0B[YY] = molb->posres_xB[a_molb][YY];
878 ip.posres.pos0B[ZZ] = molb->posres_xB[a_molb][ZZ];
882 ip.posres.pos0B[XX] = ip.posres.pos0A[XX];
883 ip.posres.pos0B[YY] = ip.posres.pos0A[YY];
884 ip.posres.pos0B[ZZ] = ip.posres.pos0A[ZZ];
886 /* Set the parameter index for idef->iparams_posres */
888 idef->iparams_posres.push_back(ip);
890 GMX_ASSERT(int(idef->iparams_posres.size()) == n + 1,
891 "The index of the parameter type should match n");
894 /*! \brief Store a flat-bottomed position restraint in idef and iatoms, complex because the parameters are different for each entry */
895 static void add_fbposres(int mol,
897 int numAtomsInMolecule,
898 const gmx_molblock_t* molb,
900 const t_iparams* ip_in,
901 InteractionDefinitions* idef)
903 /* This flat-bottom position restraint has not been added yet,
904 * so it's index is the current number of position restraints.
906 const int n = idef->il[F_FBPOSRES].size() / 2;
908 /* Get the position restraint coordinats from the molblock */
909 const int a_molb = mol * numAtomsInMolecule + a_mol;
910 GMX_ASSERT(a_molb < ssize(molb->posres_xA),
911 "We need a sufficient number of position restraint coordinates");
912 /* Copy the force constants */
913 t_iparams ip = ip_in[iatoms[0]];
914 /* Take reference positions from A position of normal posres */
915 ip.fbposres.pos0[XX] = molb->posres_xA[a_molb][XX];
916 ip.fbposres.pos0[YY] = molb->posres_xA[a_molb][YY];
917 ip.fbposres.pos0[ZZ] = molb->posres_xA[a_molb][ZZ];
919 /* Note: no B-type for flat-bottom posres */
921 /* Set the parameter index for idef->iparams_fbposres */
923 idef->iparams_fbposres.push_back(ip);
925 GMX_ASSERT(int(idef->iparams_fbposres.size()) == n + 1,
926 "The index of the parameter type should match n");
929 /*! \brief Store a virtual site interaction, complex because of PBC and recursion */
930 static void add_vsite(const gmx_ga2la_t& ga2la,
931 gmx::ArrayRef<const int> index,
932 gmx::ArrayRef<const int> rtil,
939 const t_iatom* iatoms,
940 InteractionDefinitions* idef)
943 t_iatom tiatoms[1 + MAXATOMLIST];
944 int j, ftype_r, nral_r;
946 /* Add this interaction to the local topology */
947 add_ifunc_for_vsites(tiatoms, ga2la, nral, bHomeA, a, a_gl, a_mol, iatoms, &idef->il[ftype]);
949 if (iatoms[1 + nral])
951 /* Check for recursion */
952 for (k = 2; k < 1 + nral; k++)
954 if ((iatoms[1 + nral] & (2 << k)) && (tiatoms[k] < 0))
956 /* This construction atoms is a vsite and not a home atom */
960 "Constructing atom %d of vsite atom %d is a vsite and non-home\n",
964 /* Find the vsite construction */
966 /* Check all interactions assigned to this atom */
967 j = index[iatoms[k]];
968 while (j < index[iatoms[k] + 1])
971 nral_r = NRAL(ftype_r);
972 if (interaction_function[ftype_r].flags & IF_VSITE)
974 /* Add this vsite (recursion) */
982 a_gl + iatoms[k] - iatoms[1],
987 j += 1 + nral_rt(ftype_r);
994 /*! \brief Returns the squared distance between atoms \p i and \p j */
995 static real dd_dist2(t_pbc* pbc_null, const rvec* x, const int i, int j)
1001 pbc_dx_aiuc(pbc_null, x[i], x[j], dx);
1005 rvec_sub(x[i], x[j], dx);
1011 /*! \brief Append t_idef structures 1 to nsrc in src to *dest */
1012 static void combine_idef(InteractionDefinitions* dest, gmx::ArrayRef<const thread_work_t> src)
1016 for (ftype = 0; ftype < F_NRE; ftype++)
1019 for (gmx::index s = 1; s < src.ssize(); s++)
1021 n += src[s].idef.il[ftype].size();
1025 for (gmx::index s = 1; s < src.ssize(); s++)
1027 dest->il[ftype].append(src[s].idef.il[ftype]);
1030 /* Position restraints need an additional treatment */
1031 if (ftype == F_POSRES || ftype == F_FBPOSRES)
1033 int nposres = dest->il[ftype].size() / 2;
1034 std::vector<t_iparams>& iparams_dest =
1035 (ftype == F_POSRES ? dest->iparams_posres : dest->iparams_fbposres);
1037 /* Set nposres to the number of original position restraints in dest */
1038 for (gmx::index s = 1; s < src.ssize(); s++)
1040 nposres -= src[s].idef.il[ftype].size() / 2;
1043 for (gmx::index s = 1; s < src.ssize(); s++)
1045 const std::vector<t_iparams>& iparams_src =
1046 (ftype == F_POSRES ? src[s].idef.iparams_posres : src[s].idef.iparams_fbposres);
1047 iparams_dest.insert(iparams_dest.end(), iparams_src.begin(), iparams_src.end());
1049 /* Correct the indices into iparams_posres */
1050 for (int i = 0; i < src[s].idef.il[ftype].size() / 2; i++)
1052 /* Correct the index into iparams_posres */
1053 dest->il[ftype].iatoms[nposres * 2] = nposres;
1058 int(iparams_dest.size()) == nposres,
1059 "The number of parameters should match the number of restraints");
1065 /*! \brief Check and when available assign bonded interactions for local atom i
1067 static inline void check_assign_interactions_atom(int i,
1071 int numAtomsInMolecule,
1072 gmx::ArrayRef<const int> index,
1073 gmx::ArrayRef<const int> rtil,
1074 gmx_bool bInterMolInteractions,
1077 const gmx_domdec_t* dd,
1078 const gmx_domdec_zones_t* zones,
1079 const gmx_molblock_t* molb,
1086 const t_iparams* ip_in,
1087 InteractionDefinitions* idef,
1092 gmx::ArrayRef<const DDPairInteractionRanges> iZones = zones->iZones;
1097 t_iatom tiatoms[1 + MAXATOMLIST];
1099 const int ftype = rtil[j++];
1100 auto iatoms = gmx::constArrayRefFromArray(rtil.data() + j, rtil.size() - j);
1101 const int nral = NRAL(ftype);
1102 if (interaction_function[ftype].flags & IF_VSITE)
1104 assert(!bInterMolInteractions);
1105 /* The vsite construction goes where the vsite itself is */
1108 add_vsite(*dd->ga2la, index, rtil, ftype, nral, TRUE, i, i_gl, i_mol, iatoms.data(), idef);
1116 tiatoms[0] = iatoms[0];
1120 assert(!bInterMolInteractions);
1121 /* Assign single-body interactions to the home zone */
1126 if (ftype == F_POSRES)
1128 add_posres(mol, i_mol, numAtomsInMolecule, molb, tiatoms, ip_in, idef);
1130 else if (ftype == F_FBPOSRES)
1132 add_fbposres(mol, i_mol, numAtomsInMolecule, molb, tiatoms, ip_in, idef);
1142 /* This is a two-body interaction, we can assign
1143 * analogous to the non-bonded assignments.
1147 if (!bInterMolInteractions)
1149 /* Get the global index using the offset in the molecule */
1150 k_gl = i_gl + iatoms[2] - i_mol;
1156 if (const auto* entry = dd->ga2la->find(k_gl))
1158 int kz = entry->cell;
1163 /* Check zone interaction assignments */
1164 bUse = ((iz < iZones.ssize() && iz <= kz && iZones[iz].jZoneRange.isInRange(kz))
1165 || (kz < iZones.ssize() && iz > kz && iZones[kz].jZoneRange.isInRange(iz)));
1168 GMX_ASSERT(ftype != F_CONSTR || (iz == 0 && kz == 0),
1169 "Constraint assigned here should only involve home atoms");
1172 tiatoms[2] = entry->la;
1173 /* If necessary check the cgcm distance */
1174 if (bRCheck2B && dd_dist2(pbc_null, cg_cm, tiatoms[1], tiatoms[2]) >= rc2)
1187 /* Assign this multi-body bonded interaction to
1188 * the local node if we have all the atoms involved
1189 * (local or communicated) and the minimum zone shift
1190 * in each dimension is zero, for dimensions
1191 * with 2 DD cells an extra check may be necessary.
1193 ivec k_zero, k_plus;
1199 for (k = 1; k <= nral && bUse; k++)
1202 if (!bInterMolInteractions)
1204 /* Get the global index using the offset in the molecule */
1205 k_gl = i_gl + iatoms[k] - i_mol;
1211 const auto* entry = dd->ga2la->find(k_gl);
1212 if (entry == nullptr || entry->cell >= zones->n)
1214 /* We do not have this atom of this interaction
1215 * locally, or it comes from more than one cell
1224 tiatoms[k] = entry->la;
1225 for (d = 0; d < DIM; d++)
1227 if (zones->shift[entry->cell][d] == 0)
1238 bUse = (bUse && (k_zero[XX] != 0) && (k_zero[YY] != 0) && (k_zero[ZZ] != 0));
1243 for (d = 0; (d < DIM && bUse); d++)
1245 /* Check if the cg_cm distance falls within
1246 * the cut-off to avoid possible multiple
1247 * assignments of bonded interactions.
1249 if (rcheck[d] && k_plus[d]
1250 && dd_dist2(pbc_null, cg_cm, tiatoms[k_zero[d]], tiatoms[k_plus[d]]) >= rc2)
1259 /* Add this interaction to the local topology */
1260 idef->il[ftype].push_back(tiatoms[0], nral, tiatoms + 1);
1261 /* Sum so we can check in global_stat
1262 * if we have everything.
1264 if (bBCheck || !(interaction_function[ftype].flags & IF_LIMZERO))
1270 j += 1 + nral_rt(ftype);
1274 /*! \brief This function looks up and assigns bonded interactions for zone iz.
1276 * With thread parallelizing each thread acts on a different atom range:
1277 * at_start to at_end.
1279 static int make_bondeds_zone(gmx_domdec_t* dd,
1280 const gmx_domdec_zones_t* zones,
1281 const std::vector<gmx_molblock_t>& molb,
1288 const t_iparams* ip_in,
1289 InteractionDefinitions* idef,
1291 const gmx::Range<int>& atomRange)
1293 int mb, mt, mol, i_mol;
1295 gmx_reverse_top_t* rt;
1298 rt = dd->reverse_top;
1300 bBCheck = rt->bBCheck;
1304 for (int i : atomRange)
1306 /* Get the global atom number */
1307 const int i_gl = dd->globalAtomIndices[i];
1308 global_atomnr_to_moltype_ind(rt, i_gl, &mb, &mt, &mol, &i_mol);
1309 /* Check all intramolecular interactions assigned to this atom */
1310 gmx::ArrayRef<const int> index = rt->ril_mt[mt].index;
1311 gmx::ArrayRef<const t_iatom> rtil = rt->ril_mt[mt].il;
1313 check_assign_interactions_atom(i,
1317 rt->ril_mt[mt].numAtomsInMolecule,
1339 if (rt->bIntermolecularInteractions)
1341 /* Check all intermolecular interactions assigned to this atom */
1342 index = rt->ril_intermol.index;
1343 rtil = rt->ril_intermol.il;
1345 check_assign_interactions_atom(i,
1349 rt->ril_mt[mt].numAtomsInMolecule,
1372 return nbonded_local;
1375 /*! \brief Set the exclusion data for i-zone \p iz */
1376 static void make_exclusions_zone(gmx_domdec_t* dd,
1377 gmx_domdec_zones_t* zones,
1378 const std::vector<gmx_moltype_t>& moltype,
1380 ListOfLists<int>* lexcls,
1384 const gmx::ArrayRef<const int> intermolecularExclusionGroup)
1386 const gmx_ga2la_t& ga2la = *dd->ga2la;
1388 const auto& jAtomRange = zones->iZones[iz].jAtomRange;
1390 const gmx::index oldNumLists = lexcls->ssize();
1392 std::vector<int> exclusionsForAtom;
1393 for (int at = at_start; at < at_end; at++)
1395 exclusionsForAtom.clear();
1397 if (GET_CGINFO_EXCL_INTER(cginfo[at]))
1399 int a_gl, mb, mt, mol, a_mol;
1401 /* Copy the exclusions from the global top */
1402 a_gl = dd->globalAtomIndices[at];
1403 global_atomnr_to_moltype_ind(dd->reverse_top, a_gl, &mb, &mt, &mol, &a_mol);
1404 const auto excls = moltype[mt].excls[a_mol];
1405 for (const int aj_mol : excls)
1407 if (const auto* jEntry = ga2la.find(a_gl + aj_mol - a_mol))
1409 /* This check is not necessary, but it can reduce
1410 * the number of exclusions in the list, which in turn
1411 * can speed up the pair list construction a bit.
1413 if (jAtomRange.isInRange(jEntry->la))
1415 exclusionsForAtom.push_back(jEntry->la);
1421 bool isExcludedAtom = !intermolecularExclusionGroup.empty()
1422 && std::find(intermolecularExclusionGroup.begin(),
1423 intermolecularExclusionGroup.end(),
1424 dd->globalAtomIndices[at])
1425 != intermolecularExclusionGroup.end();
1429 for (int qmAtomGlobalIndex : intermolecularExclusionGroup)
1431 if (const auto* entry = dd->ga2la->find(qmAtomGlobalIndex))
1433 exclusionsForAtom.push_back(entry->la);
1438 /* Append the exclusions for this atom to the topology */
1439 lexcls->pushBack(exclusionsForAtom);
1443 lexcls->ssize() - oldNumLists == at_end - at_start,
1444 "The number of exclusion list should match the number of atoms in the range");
1447 /*! \brief Generate and store all required local bonded interactions in \p idef and local exclusions in \p lexcls */
1448 static int make_local_bondeds_excls(gmx_domdec_t* dd,
1449 gmx_domdec_zones_t* zones,
1450 const gmx_mtop_t* mtop,
1458 InteractionDefinitions* idef,
1459 ListOfLists<int>* lexcls,
1466 gmx_reverse_top_t* rt;
1468 if (dd->reverse_top->bInterAtomicInteractions)
1470 nzone_bondeds = zones->n;
1474 /* Only single charge group (or atom) molecules, so interactions don't
1475 * cross zone boundaries and we only need to assign in the home zone.
1480 /* We only use exclusions from i-zones to i- and j-zones */
1481 const int numIZonesForExclusions = (dd->haveExclusions ? zones->iZones.size() : 0);
1483 rt = dd->reverse_top;
1487 /* Clear the counts */
1494 for (int izone = 0; izone < nzone_bondeds; izone++)
1496 cg0 = zones->cg_range[izone];
1497 cg1 = zones->cg_range[izone + 1];
1499 const int numThreads = rt->th_work.size();
1500 #pragma omp parallel for num_threads(numThreads) schedule(static)
1501 for (int thread = 0; thread < numThreads; thread++)
1506 InteractionDefinitions* idef_t;
1508 cg0t = cg0 + ((cg1 - cg0) * thread) / numThreads;
1509 cg1t = cg0 + ((cg1 - cg0) * (thread + 1)) / numThreads;
1517 idef_t = &rt->th_work[thread].idef;
1521 rt->th_work[thread].nbonded = make_bondeds_zone(dd,
1530 idef->iparams.data(),
1533 gmx::Range<int>(cg0t, cg1t));
1535 if (izone < numIZonesForExclusions)
1537 ListOfLists<int>* excl_t;
1540 // Thread 0 stores exclusions directly in the final storage
1545 // Threads > 0 store in temporary storage, starting at list index 0
1546 excl_t = &rt->th_work[thread].excl;
1550 /* No charge groups and no distance check required */
1551 make_exclusions_zone(
1552 dd, zones, mtop->moltype, cginfo, excl_t, izone, cg0t, cg1t, mtop->intermolecularExclusionGroup);
1555 GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR
1558 if (rt->th_work.size() > 1)
1560 combine_idef(idef, rt->th_work);
1563 for (const thread_work_t& th_work : rt->th_work)
1565 nbonded_local += th_work.nbonded;
1568 if (izone < numIZonesForExclusions)
1570 for (std::size_t th = 1; th < rt->th_work.size(); th++)
1572 lexcls->appendListOfLists(rt->th_work[th].excl);
1574 for (const thread_work_t& th_work : rt->th_work)
1576 *excl_count += th_work.excl_count;
1583 fprintf(debug, "We have %d exclusions, check count %d\n", lexcls->numElements(), *excl_count);
1586 return nbonded_local;
1589 void dd_make_local_top(gmx_domdec_t* dd,
1590 gmx_domdec_zones_t* zones,
1597 const gmx_mtop_t& mtop,
1598 gmx_localtop_t* ltop)
1600 gmx_bool bRCheckMB, bRCheck2B;
1604 t_pbc pbc, *pbc_null = nullptr;
1608 fprintf(debug, "Making local topology\n");
1614 if (dd->reverse_top->bInterAtomicInteractions)
1616 /* We need to check to which cell bondeds should be assigned */
1617 rc = dd_cutoff_twobody(dd);
1620 fprintf(debug, "Two-body bonded cut-off distance is %g\n", rc);
1623 /* Should we check cg_cm distances when assigning bonded interactions? */
1624 for (d = 0; d < DIM; d++)
1627 /* Only need to check for dimensions where the part of the box
1628 * that is not communicated is smaller than the cut-off.
1630 if (d < npbcdim && dd->numCells[d] > 1
1631 && (dd->numCells[d] - npulse[d]) * cellsize_min[d] < 2 * rc)
1633 if (dd->numCells[d] == 2)
1638 /* Check for interactions between two atoms,
1639 * where we can allow interactions up to the cut-off,
1640 * instead of up to the smallest cell dimension.
1647 "dim %d cellmin %f bonded rcheck[%d] = %d, bRCheck2B = %s\n",
1652 gmx::boolToString(bRCheck2B));
1655 if (bRCheckMB || bRCheck2B)
1659 pbc_null = set_pbc_dd(&pbc, fr->pbcType, dd->numCells, TRUE, box);
1668 dd->nbonded_local = make_local_bondeds_excls(dd,
1682 /* The ilist is not sorted yet,
1683 * we can only do this when we have the charge arrays.
1685 ltop->idef.ilsort = ilsortUNKNOWN;
1688 void dd_sort_local_top(gmx_domdec_t* dd, const t_mdatoms* mdatoms, gmx_localtop_t* ltop)
1690 if (dd->reverse_top->ilsort == ilsortNO_FE)
1692 ltop->idef.ilsort = ilsortNO_FE;
1696 gmx_sort_ilist_fe(<op->idef, mdatoms->chargeA, mdatoms->chargeB);
1700 void dd_init_local_state(gmx_domdec_t* dd, const t_state* state_global, t_state* state_local)
1702 int buf[NITEM_DD_INIT_LOCAL_STATE];
1706 buf[0] = state_global->flags;
1707 buf[1] = state_global->ngtc;
1708 buf[2] = state_global->nnhpres;
1709 buf[3] = state_global->nhchainlength;
1710 buf[4] = state_global->dfhist ? state_global->dfhist->nlambda : 0;
1712 dd_bcast(dd, NITEM_DD_INIT_LOCAL_STATE * sizeof(int), buf);
1714 init_gtc_state(state_local, buf[1], buf[2], buf[3]);
1715 init_dfhist_state(state_local, buf[4]);
1716 state_local->flags = buf[0];
1719 /*! \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 */
1720 static void check_link(t_blocka* link, int cg_gl, int cg_gl_j)
1726 for (k = link->index[cg_gl]; k < link->index[cg_gl + 1]; k++)
1728 GMX_RELEASE_ASSERT(link->a, "Inconsistent NULL pointer while making charge-group links");
1729 if (link->a[k] == cg_gl_j)
1736 GMX_RELEASE_ASSERT(link->a || link->index[cg_gl + 1] + 1 > link->nalloc_a,
1737 "Inconsistent allocation of link");
1738 /* Add this charge group link */
1739 if (link->index[cg_gl + 1] + 1 > link->nalloc_a)
1741 link->nalloc_a = over_alloc_large(link->index[cg_gl + 1] + 1);
1742 srenew(link->a, link->nalloc_a);
1744 link->a[link->index[cg_gl + 1]] = cg_gl_j;
1745 link->index[cg_gl + 1]++;
1749 t_blocka* makeBondedLinks(const gmx_mtop_t& mtop, gmx::ArrayRef<cginfo_mb_t> cginfo_mb)
1752 cginfo_mb_t* cgi_mb;
1754 /* For each atom make a list of other atoms in the system
1755 * that a linked to it via bonded interactions
1756 * which are also stored in reverse_top.
1759 reverse_ilist_t ril_intermol;
1760 if (mtop.bIntermolecularInteractions)
1764 atoms.nr = mtop.natoms;
1765 atoms.atom = nullptr;
1767 GMX_RELEASE_ASSERT(mtop.intermolecular_ilist,
1768 "We should have an ilist when intermolecular interactions are on");
1770 make_reverse_ilist(*mtop.intermolecular_ilist, &atoms, FALSE, FALSE, FALSE, TRUE, &ril_intermol);
1774 snew(link->index, mtop.natoms + 1);
1781 for (size_t mb = 0; mb < mtop.molblock.size(); mb++)
1783 const gmx_molblock_t& molb = mtop.molblock[mb];
1788 const gmx_moltype_t& molt = mtop.moltype[molb.type];
1789 /* Make a reverse ilist in which the interactions are linked
1790 * to all atoms, not only the first atom as in gmx_reverse_top.
1791 * The constraints are discarded here.
1793 reverse_ilist_t ril;
1794 make_reverse_ilist(molt.ilist, &molt.atoms, FALSE, FALSE, FALSE, TRUE, &ril);
1796 cgi_mb = &cginfo_mb[mb];
1799 for (mol = 0; mol < (mtop.bIntermolecularInteractions ? molb.nmol : 1); mol++)
1801 for (int a = 0; a < molt.atoms.nr; a++)
1803 int cg_gl = cg_offset + a;
1804 link->index[cg_gl + 1] = link->index[cg_gl];
1805 int i = ril.index[a];
1806 while (i < ril.index[a + 1])
1808 int ftype = ril.il[i++];
1809 int nral = NRAL(ftype);
1810 /* Skip the ifunc index */
1812 for (int j = 0; j < nral; j++)
1814 int aj = ril.il[i + j];
1817 check_link(link, cg_gl, cg_offset + aj);
1820 i += nral_rt(ftype);
1823 if (mtop.bIntermolecularInteractions)
1825 int i = ril_intermol.index[cg_gl];
1826 while (i < ril_intermol.index[cg_gl + 1])
1828 int ftype = ril_intermol.il[i++];
1829 int nral = NRAL(ftype);
1830 /* Skip the ifunc index */
1832 for (int j = 0; j < nral; j++)
1834 /* Here we assume we have no charge groups;
1835 * this has been checked above.
1837 int aj = ril_intermol.il[i + j];
1838 check_link(link, cg_gl, aj);
1840 i += nral_rt(ftype);
1843 if (link->index[cg_gl + 1] - link->index[cg_gl] > 0)
1845 SET_CGINFO_BOND_INTER(cgi_mb->cginfo[a]);
1850 cg_offset += molt.atoms.nr;
1852 int nlink_mol = link->index[cg_offset] - link->index[cg_offset - molt.atoms.nr];
1857 "molecule type '%s' %d atoms has %d atom links through bonded interac.\n",
1863 if (molb.nmol > mol)
1865 /* Copy the data for the rest of the molecules in this block */
1866 link->nalloc_a += (molb.nmol - mol) * nlink_mol;
1867 srenew(link->a, link->nalloc_a);
1868 for (; mol < molb.nmol; mol++)
1870 for (int a = 0; a < molt.atoms.nr; a++)
1872 int cg_gl = cg_offset + a;
1873 link->index[cg_gl + 1] = link->index[cg_gl + 1 - molt.atoms.nr] + nlink_mol;
1874 for (int j = link->index[cg_gl]; j < link->index[cg_gl + 1]; j++)
1876 link->a[j] = link->a[j - nlink_mol] + molt.atoms.nr;
1878 if (link->index[cg_gl + 1] - link->index[cg_gl] > 0
1879 && cg_gl - cgi_mb->cg_start < cgi_mb->cg_mod)
1881 SET_CGINFO_BOND_INTER(cgi_mb->cginfo[cg_gl - cgi_mb->cg_start]);
1885 cg_offset += molt.atoms.nr;
1892 fprintf(debug, "Of the %d atoms %d are linked via bonded interactions\n", mtop.natoms, ncgi);
1904 } bonded_distance_t;
1906 /*! \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 */
1907 static void update_max_bonded_distance(real r2, int ftype, int a1, int a2, bonded_distance_t* bd)
1918 /*! \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 */
1919 static void bonded_cg_distance_mol(const gmx_moltype_t* molt,
1922 ArrayRef<const RVec> x,
1923 bonded_distance_t* bd_2b,
1924 bonded_distance_t* bd_mb)
1926 for (int ftype = 0; ftype < F_NRE; ftype++)
1928 if (dd_check_ftype(ftype, bBCheck, FALSE, FALSE))
1930 const auto& il = molt->ilist[ftype];
1931 int nral = NRAL(ftype);
1934 for (int i = 0; i < il.size(); i += 1 + nral)
1936 for (int ai = 0; ai < nral; ai++)
1938 int atomI = il.iatoms[i + 1 + ai];
1939 for (int aj = ai + 1; aj < nral; aj++)
1941 int atomJ = il.iatoms[i + 1 + aj];
1944 real rij2 = distance2(x[atomI], x[atomJ]);
1946 update_max_bonded_distance(
1947 rij2, ftype, atomI, atomJ, (nral == 2) ? bd_2b : bd_mb);
1957 const auto& excls = molt->excls;
1958 for (gmx::index ai = 0; ai < excls.ssize(); ai++)
1960 for (const int aj : excls[ai])
1964 real rij2 = distance2(x[ai], x[aj]);
1966 /* There is no function type for exclusions, use -1 */
1967 update_max_bonded_distance(rij2, -1, ai, aj, bd_2b);
1974 /*! \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 */
1975 static void bonded_distance_intermol(const InteractionLists& ilists_intermol,
1977 ArrayRef<const RVec> x,
1980 bonded_distance_t* bd_2b,
1981 bonded_distance_t* bd_mb)
1985 set_pbc(&pbc, pbcType, box);
1987 for (int ftype = 0; ftype < F_NRE; ftype++)
1989 if (dd_check_ftype(ftype, bBCheck, FALSE, FALSE))
1991 const auto& il = ilists_intermol[ftype];
1992 int nral = NRAL(ftype);
1994 /* No nral>1 check here, since intermol interactions always
1995 * have nral>=2 (and the code is also correct for nral=1).
1997 for (int i = 0; i < il.size(); i += 1 + nral)
1999 for (int ai = 0; ai < nral; ai++)
2001 int atom_i = il.iatoms[i + 1 + ai];
2003 for (int aj = ai + 1; aj < nral; aj++)
2008 int atom_j = il.iatoms[i + 1 + aj];
2010 pbc_dx(&pbc, x[atom_i], x[atom_j], dx);
2014 update_max_bonded_distance(rij2, ftype, atom_i, atom_j, (nral == 2) ? bd_2b : bd_mb);
2022 //! Returns whether \p molt has at least one virtual site
2023 static bool moltypeHasVsite(const gmx_moltype_t& molt)
2025 bool hasVsite = false;
2026 for (int i = 0; i < F_NRE; i++)
2028 if ((interaction_function[i].flags & IF_VSITE) && !molt.ilist[i].empty())
2037 //! Returns coordinates not broken over PBC for a molecule
2038 static void getWholeMoleculeCoordinates(const gmx_moltype_t* molt,
2039 const gmx_ffparams_t* ffparams,
2043 ArrayRef<const RVec> x,
2048 if (pbcType != PbcType::No)
2050 mk_mshift(nullptr, graph, pbcType, box, as_rvec_array(x.data()));
2052 shift_x(graph, box, as_rvec_array(x.data()), as_rvec_array(xs.data()));
2053 /* By doing an extra mk_mshift the molecules that are broken
2054 * because they were e.g. imported from another software
2055 * will be made whole again. Such are the healing powers
2058 mk_mshift(nullptr, graph, pbcType, box, as_rvec_array(xs.data()));
2062 /* We copy the coordinates so the original coordinates remain
2063 * unchanged, just to be 100% sure that we do not affect
2064 * binary reproducibility of simulations.
2067 for (i = 0; i < n; i++)
2069 copy_rvec(x[i], xs[i]);
2073 if (moltypeHasVsite(*molt))
2075 gmx::constructVirtualSites(xs, ffparams->iparams, molt->ilist);
2079 void dd_bonded_cg_distance(const gmx::MDLogger& mdlog,
2080 const gmx_mtop_t* mtop,
2081 const t_inputrec* ir,
2082 ArrayRef<const RVec> x,
2088 gmx_bool bExclRequired;
2090 bonded_distance_t bd_2b = { 0, -1, -1, -1 };
2091 bonded_distance_t bd_mb = { 0, -1, -1, -1 };
2093 bExclRequired = inputrecExclForces(ir);
2098 for (const gmx_molblock_t& molb : mtop->molblock)
2100 const gmx_moltype_t& molt = mtop->moltype[molb.type];
2101 if (molt.atoms.nr == 1 || molb.nmol == 0)
2103 at_offset += molb.nmol * molt.atoms.nr;
2108 if (ir->pbcType != PbcType::No)
2110 graph = mk_graph_moltype(molt);
2113 std::vector<RVec> xs(molt.atoms.nr);
2114 for (int mol = 0; mol < molb.nmol; mol++)
2116 getWholeMoleculeCoordinates(&molt,
2121 x.subArray(at_offset, molt.atoms.nr),
2124 bonded_distance_t bd_mol_2b = { 0, -1, -1, -1 };
2125 bonded_distance_t bd_mol_mb = { 0, -1, -1, -1 };
2127 bonded_cg_distance_mol(&molt, bBCheck, bExclRequired, xs, &bd_mol_2b, &bd_mol_mb);
2129 /* Process the mol data adding the atom index offset */
2130 update_max_bonded_distance(bd_mol_2b.r2,
2132 at_offset + bd_mol_2b.a1,
2133 at_offset + bd_mol_2b.a2,
2135 update_max_bonded_distance(bd_mol_mb.r2,
2137 at_offset + bd_mol_mb.a1,
2138 at_offset + bd_mol_mb.a2,
2141 at_offset += molt.atoms.nr;
2146 if (mtop->bIntermolecularInteractions)
2148 GMX_RELEASE_ASSERT(mtop->intermolecular_ilist,
2149 "We should have an ilist when intermolecular interactions are on");
2151 bonded_distance_intermol(*mtop->intermolecular_ilist, bBCheck, x, ir->pbcType, box, &bd_2b, &bd_mb);
2154 *r_2b = sqrt(bd_2b.r2);
2155 *r_mb = sqrt(bd_mb.r2);
2157 if (*r_2b > 0 || *r_mb > 0)
2159 GMX_LOG(mdlog.info).appendText("Initial maximum distances in bonded interactions:");
2163 .appendTextFormatted(
2164 " two-body bonded interactions: %5.3f nm, %s, atoms %d %d",
2166 (bd_2b.ftype >= 0) ? interaction_function[bd_2b.ftype].longname : "Exclusion",
2173 .appendTextFormatted(
2174 " multi-body bonded interactions: %5.3f nm, %s, atoms %d %d",
2176 interaction_function[bd_mb.ftype].longname,