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38 * \brief This file defines functions used in making the
41 * \author Berk Hess <hess@kth.se>
42 * \ingroup module_domdec
47 #include "gromacs/domdec/reversetopology.h"
54 #include "gromacs/math/vec.h"
55 #include "gromacs/domdec/domdec_constraints.h"
56 #include "gromacs/domdec/domdec_internal.h"
57 #include "gromacs/domdec/domdec_vsite.h"
58 #include "gromacs/domdec/options.h"
59 #include "gromacs/mdlib/gmx_omp_nthreads.h"
60 #include "gromacs/mdlib/vsite.h"
61 #include "gromacs/mdtypes/inputrec.h"
62 #include "gromacs/topology/atoms.h"
63 #include "gromacs/topology/mtop_util.h"
64 #include "gromacs/topology/topsort.h"
65 #include "gromacs/utility/arrayref.h"
66 #include "gromacs/utility/fatalerror.h"
69 using gmx::DDBondedChecking;
70 using gmx::ListOfLists;
73 /*! \brief Struct for the reverse topology: links bonded interactions to atoms */
74 struct gmx_reverse_top_t::Impl
76 //! Constructs a reverse topology from \p mtop
77 Impl(const gmx_mtop_t& mtop, bool useFreeEnergy, const ReverseTopOptions& reverseTopOptions);
79 //! @cond Doxygen_Suppress
80 //! Options for the setup of this reverse topology
81 const ReverseTopOptions options;
82 //! Are there interaction of type F_POSRES and/or F_FBPOSRES
83 bool hasPositionRestraints;
84 //! \brief Are there bondeds/exclusions between atoms?
85 bool bInterAtomicInteractions = false;
86 //! \brief Reverse ilist for all moltypes
87 std::vector<reverse_ilist_t> ril_mt;
88 //! \brief The size of ril_mt[?].index summed over all entries
89 int ril_mt_tot_size = 0;
90 //! \brief The sorting state of bondeds for free energy
91 int ilsort = ilsortUNKNOWN;
92 //! \brief molblock to global atom index for quick lookup of molblocks on atom index
93 std::vector<MolblockIndices> mbi;
95 //! \brief Do we have intermolecular interactions?
96 bool bIntermolecularInteractions = false;
97 //! \brief Intermolecular reverse ilist
98 reverse_ilist_t ril_intermol;
100 /*! \brief Data to help check reverse topology construction
102 * Partitioning could incorrectly miss a bonded interaction.
103 * However, checking for that requires a global communication
104 * stage, which does not otherwise happen during partitioning. So,
105 * for performance, we do that alongside the first global energy
106 * reduction after a new DD is made. These variables handle
107 * whether the check happens, its input for this domain, output
108 * across all domains, and the expected value it should match. */
110 /*! \brief Number of bonded interactions found in the reverse
111 * topology for this domain. */
112 int numBondedInteractions = 0;
113 /*! \brief Whether to check at the next global communication
114 * stage the total number of bonded interactions found.
116 * Cleared after that number is found. */
117 bool shouldCheckNumberOfBondedInteractions = false;
118 /*! \brief The total number of bonded interactions found in
119 * the reverse topology across all domains.
121 * Only has a value after reduction across all ranks, which is
122 * removed when it is again time to check after a new
124 std::optional<int> numBondedInteractionsOverAllDomains;
125 //! The number of bonded interactions computed from the full topology
126 int expectedNumGlobalBondedInteractions = 0;
129 /* Work data structures for multi-threading */
130 //! \brief Thread work array for local topology generation
131 std::vector<thread_work_t> th_work;
136 int nral_rt(int ftype)
138 int nral = NRAL(ftype);
139 if (interaction_function[ftype].flags & IF_VSITE)
141 /* With vsites the reverse topology contains an extra entry
142 * for storing if constructing atoms are vsites.
150 bool dd_check_ftype(const int ftype, const ReverseTopOptions& rtOptions)
152 return ((((interaction_function[ftype].flags & IF_BOND) != 0U)
153 && ((interaction_function[ftype].flags & IF_VSITE) == 0U)
154 && ((rtOptions.ddBondedChecking == DDBondedChecking::All)
155 || ((interaction_function[ftype].flags & IF_LIMZERO) == 0U)))
156 || (rtOptions.includeConstraints && (ftype == F_CONSTR || ftype == F_CONSTRNC))
157 || (rtOptions.includeSettles && ftype == F_SETTLE));
160 void global_atomnr_to_moltype_ind(ArrayRef<const MolblockIndices> molblockIndices,
167 const MolblockIndices* mbi = molblockIndices.data();
169 int end = molblockIndices.size(); /* exclusive */
172 /* binary search for molblock_ind */
175 mid = (start + end) / 2;
176 if (i_gl >= mbi[mid].a_end)
180 else if (i_gl < mbi[mid].a_start)
194 *mol = (i_gl - mbi->a_start) / mbi->natoms_mol;
195 *i_mol = (i_gl - mbi->a_start) - (*mol) * mbi->natoms_mol;
198 /*! \brief Returns the maximum number of exclusions per atom */
199 static int getMaxNumExclusionsPerAtom(const ListOfLists<int>& excls)
202 for (gmx::index at = 0; at < excls.ssize(); at++)
204 const auto list = excls[at];
205 const int numExcls = list.ssize();
207 GMX_RELEASE_ASSERT(numExcls != 1 || list[0] == at,
208 "With 1 exclusion we expect a self-exclusion");
210 maxNumExcls = std::max(maxNumExcls, numExcls);
216 /*! \brief Run the reverse ilist generation and store it in r_il when \p bAssign = TRUE */
217 static int low_make_reverse_ilist(const InteractionLists& il_mt,
220 const ReverseTopOptions& rtOptions,
221 gmx::ArrayRef<const int> r_index,
222 gmx::ArrayRef<int> r_il,
223 const AtomLinkRule atomLinkRule,
224 const bool assignReverseIlist)
226 const bool includeConstraints = rtOptions.includeConstraints;
227 const bool includeSettles = rtOptions.includeSettles;
228 const DDBondedChecking ddBondedChecking = rtOptions.ddBondedChecking;
232 for (int ftype = 0; ftype < F_NRE; ftype++)
234 if ((interaction_function[ftype].flags & (IF_BOND | IF_VSITE))
235 || (includeConstraints && (ftype == F_CONSTR || ftype == F_CONSTRNC))
236 || (includeSettles && ftype == F_SETTLE))
238 const bool isVSite = ((interaction_function[ftype].flags & IF_VSITE) != 0U);
239 const int nral = NRAL(ftype);
240 const auto& il = il_mt[ftype];
241 for (int i = 0; i < il.size(); i += 1 + nral)
243 const int* ia = il.iatoms.data() + i;
244 // Virtual sites should not be linked for bonded interactions
245 const int nlink = (atomLinkRule == AtomLinkRule::FirstAtom) ? 1 : (isVSite ? 0 : nral);
246 for (int link = 0; link < nlink; link++)
248 const int a = ia[1 + link];
249 if (assignReverseIlist)
251 GMX_ASSERT(!r_il.empty(), "with bAssign not allowed to be empty");
252 GMX_ASSERT(!r_index.empty(), "with bAssign not allowed to be empty");
253 r_il[r_index[a] + count[a]] = (ftype == F_CONSTRNC ? F_CONSTR : ftype);
254 r_il[r_index[a] + count[a] + 1] = ia[0];
255 for (int j = 1; j < 1 + nral; j++)
257 /* Store the molecular atom number */
258 r_il[r_index[a] + count[a] + 1 + j] = ia[j];
261 if (interaction_function[ftype].flags & IF_VSITE)
263 if (assignReverseIlist)
265 /* Add an entry to iatoms for storing
266 * which of the constructing atoms are
269 r_il[r_index[a] + count[a] + 2 + nral] = 0;
270 for (int j = 2; j < 1 + nral; j++)
272 if (atom[ia[j]].ptype == ParticleType::VSite)
274 r_il[r_index[a] + count[a] + 2 + nral] |= (2 << j);
281 /* We do not count vsites since they are always
282 * uniquely assigned and can be assigned
283 * to multiple nodes with recursive vsites.
285 if (ddBondedChecking == DDBondedChecking::All
286 || !(interaction_function[ftype].flags & IF_LIMZERO))
291 count[a] += 2 + nral_rt(ftype);
300 int make_reverse_ilist(const InteractionLists& ilist,
301 const t_atoms* atoms,
302 const ReverseTopOptions& rtOptions,
303 const AtomLinkRule atomLinkRule,
304 reverse_ilist_t* ril_mt)
306 /* Count the interactions */
307 const int nat_mt = atoms->nr;
308 std::vector<int> count(nat_mt);
309 low_make_reverse_ilist(ilist, atoms->atom, count.data(), rtOptions, {}, {}, atomLinkRule, FALSE);
311 ril_mt->index.push_back(0);
312 for (int i = 0; i < nat_mt; i++)
314 ril_mt->index.push_back(ril_mt->index[i] + count[i]);
317 ril_mt->il.resize(ril_mt->index[nat_mt]);
319 /* Store the interactions */
320 int nint_mt = low_make_reverse_ilist(
321 ilist, atoms->atom, count.data(), rtOptions, ril_mt->index, ril_mt->il, atomLinkRule, TRUE);
323 ril_mt->numAtomsInMolecule = atoms->nr;
328 gmx_reverse_top_t::gmx_reverse_top_t(const gmx_mtop_t& mtop,
330 const ReverseTopOptions& reverseTopOptions) :
331 impl_(std::make_unique<Impl>(mtop, useFreeEnergy, reverseTopOptions))
335 gmx_reverse_top_t::~gmx_reverse_top_t() {}
337 const ReverseTopOptions& gmx_reverse_top_t::options() const
339 return impl_->options;
342 const reverse_ilist_t& gmx_reverse_top_t::interactionListForMoleculeType(int moleculeType) const
344 return impl_->ril_mt[moleculeType];
347 int gmx_reverse_top_t::expectedNumGlobalBondedInteractions() const
349 return impl_->expectedNumGlobalBondedInteractions;
352 ArrayRef<const MolblockIndices> gmx_reverse_top_t::molblockIndices() const
357 bool gmx_reverse_top_t::hasIntermolecularInteractions() const
359 return impl_->bIntermolecularInteractions;
362 const reverse_ilist_t& gmx_reverse_top_t::interactionListForIntermolecularInteractions() const
364 return impl_->ril_intermol;
367 bool gmx_reverse_top_t::hasInterAtomicInteractions() const
369 return impl_->bInterAtomicInteractions;
372 bool gmx_reverse_top_t::hasPositionRestraints() const
374 return impl_->hasPositionRestraints;
377 ArrayRef<thread_work_t> gmx_reverse_top_t::threadWorkObjects() const
379 return impl_->th_work;
382 bool gmx_reverse_top_t::doSorting() const
384 return impl_->ilsort != ilsortNO_FE;
387 /*! \brief Generate the reverse topology */
388 gmx_reverse_top_t::Impl::Impl(const gmx_mtop_t& mtop,
389 const bool useFreeEnergy,
390 const ReverseTopOptions& reverseTopOptions) :
391 options(reverseTopOptions),
392 hasPositionRestraints(gmx_mtop_ftype_count(mtop, F_POSRES) + gmx_mtop_ftype_count(mtop, F_FBPOSRES) > 0),
393 bInterAtomicInteractions(mtop.bIntermolecularInteractions)
395 bInterAtomicInteractions = mtop.bIntermolecularInteractions;
396 ril_mt.resize(mtop.moltype.size());
398 std::vector<int> nint_mt;
399 for (size_t mt = 0; mt < mtop.moltype.size(); mt++)
401 const gmx_moltype_t& molt = mtop.moltype[mt];
402 if (molt.atoms.nr > 1)
404 bInterAtomicInteractions = true;
407 /* Make the atom to interaction list for this molecule type */
408 int numberOfInteractions = make_reverse_ilist(
409 molt.ilist, &molt.atoms, options, AtomLinkRule::FirstAtom, &ril_mt[mt]);
410 nint_mt.push_back(numberOfInteractions);
412 ril_mt_tot_size += ril_mt[mt].index[molt.atoms.nr];
416 fprintf(debug, "The total size of the atom to interaction index is %d integers\n", ril_mt_tot_size);
419 expectedNumGlobalBondedInteractions = 0;
420 for (const gmx_molblock_t& molblock : mtop.molblock)
422 expectedNumGlobalBondedInteractions += molblock.nmol * nint_mt[molblock.type];
425 /* Make an intermolecular reverse top, if necessary */
426 bIntermolecularInteractions = mtop.bIntermolecularInteractions;
427 if (bIntermolecularInteractions)
429 t_atoms atoms_global;
431 atoms_global.nr = mtop.natoms;
432 atoms_global.atom = nullptr; /* Only used with virtual sites */
434 GMX_RELEASE_ASSERT(mtop.intermolecular_ilist,
435 "We should have an ilist when intermolecular interactions are on");
437 expectedNumGlobalBondedInteractions += make_reverse_ilist(
438 *mtop.intermolecular_ilist, &atoms_global, options, AtomLinkRule::FirstAtom, &ril_intermol);
441 if (useFreeEnergy && gmx_mtop_bondeds_free_energy(&mtop))
443 ilsort = ilsortFE_UNSORTED;
447 ilsort = ilsortNO_FE;
450 /* Make a molblock index for fast searching */
452 for (size_t mb = 0; mb < mtop.molblock.size(); mb++)
454 const gmx_molblock_t& molb = mtop.molblock[mb];
455 const int numAtomsPerMol = mtop.moltype[molb.type].atoms.nr;
456 MolblockIndices mbiMolblock;
457 mbiMolblock.a_start = i;
458 i += molb.nmol * numAtomsPerMol;
459 mbiMolblock.a_end = i;
460 mbiMolblock.natoms_mol = numAtomsPerMol;
461 mbiMolblock.type = molb.type;
462 mbi.push_back(mbiMolblock);
465 for (int th = 0; th < gmx_omp_nthreads_get(ModuleMultiThread::Domdec); th++)
467 th_work.emplace_back(mtop.ffparams);
471 void dd_make_reverse_top(FILE* fplog,
473 const gmx_mtop_t& mtop,
474 const gmx::VirtualSitesHandler* vsite,
475 const t_inputrec& inputrec,
476 const DDBondedChecking ddBondedChecking)
480 fprintf(fplog, "\nLinking all bonded interactions to atoms\n");
483 /* If normal and/or settle constraints act only within charge groups,
484 * we can store them in the reverse top and simply assign them to domains.
485 * Otherwise we need to assign them to multiple domains and set up
486 * the parallel version constraint algorithm(s).
488 GMX_RELEASE_ASSERT(ddBondedChecking == DDBondedChecking::ExcludeZeroLimit
489 || ddBondedChecking == DDBondedChecking::All,
490 "Invalid enum value for mdrun -ddcheck");
491 const ReverseTopOptions rtOptions(ddBondedChecking,
492 !dd->comm->systemInfo.mayHaveSplitConstraints,
493 !dd->comm->systemInfo.mayHaveSplitSettles);
495 dd->reverse_top = std::make_unique<gmx_reverse_top_t>(
496 mtop, inputrec.efep != FreeEnergyPerturbationType::No, rtOptions);
498 dd->haveExclusions = false;
499 for (const gmx_molblock_t& molb : mtop.molblock)
501 const int maxNumExclusionsPerAtom = getMaxNumExclusionsPerAtom(mtop.moltype[molb.type].excls);
502 // We checked above that max 1 exclusion means only self exclusions
503 if (maxNumExclusionsPerAtom > 1)
505 dd->haveExclusions = true;
509 const int numInterUpdategroupVirtualSites =
510 (vsite == nullptr ? 0 : vsite->numInterUpdategroupVirtualSites());
511 if (numInterUpdategroupVirtualSites > 0)
516 "There are %d inter update-group virtual sites,\n"
517 "will perform an extra communication step for selected coordinates and "
519 numInterUpdategroupVirtualSites);
521 init_domdec_vsites(dd, numInterUpdategroupVirtualSites);
524 if (dd->comm->systemInfo.mayHaveSplitConstraints || dd->comm->systemInfo.mayHaveSplitSettles)
526 init_domdec_constraints(dd, mtop);
530 fprintf(fplog, "\n");