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38 * \brief This file implements functions for domdec to use
39 * while managing inter-atomic constraints.
41 * \author Berk Hess <hess@kth.se>
42 * \ingroup module_domdec
47 #include "domdec_constraints.h"
54 #include "gromacs/domdec/dlbtiming.h"
55 #include "gromacs/domdec/domdec.h"
56 #include "gromacs/domdec/domdec_struct.h"
57 #include "gromacs/domdec/ga2la.h"
58 #include "gromacs/domdec/hashedmap.h"
59 #include "gromacs/math/vec.h"
60 #include "gromacs/mdlib/constr.h"
61 #include "gromacs/mdlib/gmx_omp_nthreads.h"
62 #include "gromacs/mdtypes/commrec.h"
63 #include "gromacs/mdtypes/forcerec.h" // only for GET_CGINFO_*
64 #include "gromacs/pbcutil/ishift.h"
65 #include "gromacs/topology/ifunc.h"
66 #include "gromacs/topology/mtop_lookup.h"
67 #include "gromacs/utility/exceptions.h"
68 #include "gromacs/utility/fatalerror.h"
69 #include "gromacs/utility/gmxassert.h"
70 #include "gromacs/utility/smalloc.h"
72 #include "domdec_specatomcomm.h"
74 /*! \brief Struct used during constraint setup with domain decomposition */
75 struct gmx_domdec_constraints_t
77 //! @cond Doxygen_Suppress
78 std::vector<int> molb_con_offset; /**< Offset in the constraint array for each molblock */
79 std::vector<int> molb_ncon_mol; /**< The number of constraints per molecule for each molblock */
81 int ncon; /**< The fully local and conneced constraints */
82 /* The global constraint number, only required for clearing gc_req */
83 std::vector<int> con_gl; /**< Global constraint indices for local constraints */
84 std::vector<int> con_nlocat; /**< Number of local atoms (2/1/0) for each constraint */
86 std::vector<bool> gc_req; /**< Boolean that tells if a global constraint index has been requested; note: size global #constraints */
88 /* Hash table for keeping track of requests */
89 std::unique_ptr < gmx::HashedMap < int>> ga2la; /**< Global to local communicated constraint atom only index */
91 /* Multi-threading stuff */
92 int nthread; /**< Number of threads used for DD constraint setup */
93 std::vector<t_ilist> ils; /**< Constraint ilist working arrays, size \p nthread */
95 /* Buffers for requesting atoms */
96 std::vector < std::vector < int>> requestedGlobalAtomIndices; /**< Buffers for requesting global atom indices, one per thread */
101 void dd_move_x_constraints(gmx_domdec_t *dd, matrix box,
102 rvec *x0, rvec *x1, gmx_bool bX1IsCoord)
104 if (dd->constraint_comm)
106 dd_move_x_specat(dd, dd->constraint_comm, box, x0, x1, bX1IsCoord);
108 ddReopenBalanceRegionCpu(dd);
112 gmx::ArrayRef<const int> dd_constraints_nlocalatoms(const gmx_domdec_t *dd)
114 if (dd && dd->constraints)
116 return dd->constraints->con_nlocat;
124 void dd_clear_local_constraint_indices(gmx_domdec_t *dd)
126 gmx_domdec_constraints_t *dc = dd->constraints;
128 std::fill(dc->gc_req.begin(), dc->gc_req.end(), false);
130 if (dd->constraint_comm)
136 /*! \brief Walks over the constraints out from the local atoms into the non-local atoms and adds them to a list */
137 static void walk_out(int con, int con_offset, int a, int offset, int nrec,
138 gmx::ArrayRef<const int> ia1,
139 gmx::ArrayRef<const int> ia2,
140 const t_blocka *at2con,
141 const gmx_ga2la_t &ga2la, gmx_bool bHomeConnect,
142 gmx_domdec_constraints_t *dc,
143 gmx_domdec_specat_comm_t *dcc,
145 std::vector<int> *ireq)
147 int a1_gl, a2_gl, i, coni, b;
150 if (!dc->gc_req[con_offset + con])
152 /* Add this non-home constraint to the list */
153 dc->con_gl.push_back(con_offset + con);
154 dc->con_nlocat.push_back(bHomeConnect ? 1 : 0);
155 dc->gc_req[con_offset + con] = true;
156 if (il_local->nr + 3 > il_local->nalloc)
158 il_local->nalloc = over_alloc_dd(il_local->nr+3);
159 srenew(il_local->iatoms, il_local->nalloc);
161 iap = constr_iatomptr(ia1, ia2, con);
162 il_local->iatoms[il_local->nr++] = iap[0];
163 a1_gl = offset + iap[1];
164 a2_gl = offset + iap[2];
165 /* The following indexing code can probably be optizimed */
166 if (const int *a_loc = ga2la.findHome(a1_gl))
168 il_local->iatoms[il_local->nr++] = *a_loc;
172 /* We set this index later */
173 il_local->iatoms[il_local->nr++] = -a1_gl - 1;
175 if (const int *a_loc = ga2la.findHome(a2_gl))
177 il_local->iatoms[il_local->nr++] = *a_loc;
181 /* We set this index later */
182 il_local->iatoms[il_local->nr++] = -a2_gl - 1;
186 /* Check to not ask for the same atom more than once */
187 if (!dc->ga2la->find(offset + a))
190 /* Add this non-home atom to the list */
191 ireq->push_back(offset + a);
192 /* Temporarily mark with -2, we get the index later */
193 dc->ga2la->insert(offset + a, -2);
198 for (i = at2con->index[a]; i < at2con->index[a+1]; i++)
204 iap = constr_iatomptr(ia1, ia2, coni);
213 if (!ga2la.findHome(offset + b))
215 walk_out(coni, con_offset, b, offset, nrec-1,
217 ga2la, FALSE, dc, dcc, il_local, ireq);
224 /*! \brief Looks up SETTLE constraints for a range of charge-groups */
225 static void atoms_to_settles(gmx_domdec_t *dd,
226 const gmx_mtop_t *mtop,
228 gmx::ArrayRef < const std::vector < int>> at2settle_mt,
229 int cg_start, int cg_end,
231 std::vector<int> *ireq)
233 const gmx_ga2la_t &ga2la = *dd->ga2la;
234 int nral = NRAL(F_SETTLE);
237 for (int cg = cg_start; cg < cg_end; cg++)
239 if (GET_CGINFO_SETTLE(cginfo[cg]))
241 for (int a : dd->atomGrouping().block(cg))
243 int a_gl = dd->globalAtomIndices[a];
245 mtopGetMolblockIndex(mtop, a_gl, &mb, nullptr, &a_mol);
247 const gmx_molblock_t *molb = &mtop->molblock[mb];
248 int settle = at2settle_mt[molb->type][a_mol];
252 int offset = a_gl - a_mol;
254 const int *ia1 = mtop->moltype[molb->type].ilist[F_SETTLE].iatoms.data();
257 gmx_bool bAssign = FALSE;
259 for (int sa = 0; sa < nral; sa++)
261 int a_glsa = offset + ia1[settle*(1+nral)+1+sa];
263 if (ga2la.findHome(a_glsa))
266 if (nlocal == 0 && a_gl == a_glsa)
276 if (ils_local->nr+1+nral > ils_local->nalloc)
278 ils_local->nalloc = over_alloc_dd(ils_local->nr+1+nral);
279 srenew(ils_local->iatoms, ils_local->nalloc);
282 ils_local->iatoms[ils_local->nr++] = ia1[settle*4];
284 for (int sa = 0; sa < nral; sa++)
286 if (const int *a_loc = ga2la.findHome(a_gls[sa]))
288 ils_local->iatoms[ils_local->nr++] = *a_loc;
292 ils_local->iatoms[ils_local->nr++] = -a_gls[sa] - 1;
293 /* Add this non-home atom to the list */
294 ireq->push_back(a_gls[sa]);
295 /* A check on double atom requests is
296 * not required for settle.
307 /*! \brief Looks up constraint for the local atoms */
308 static void atoms_to_constraints(gmx_domdec_t *dd,
309 const gmx_mtop_t *mtop,
311 gmx::ArrayRef<const t_blocka> at2con_mt, int nrec,
313 std::vector<int> *ireq)
315 const t_blocka *at2con;
316 int b_lo, offset, b_mol, i, con, con_offset;
318 gmx_domdec_constraints_t *dc = dd->constraints;
319 gmx_domdec_specat_comm_t *dcc = dd->constraint_comm;
321 const gmx_ga2la_t &ga2la = *dd->ga2la;
324 dc->con_nlocat.clear();
328 for (int cg = 0; cg < dd->ncg_home; cg++)
330 if (GET_CGINFO_CONSTR(cginfo[cg]))
332 for (int a : dd->atomGrouping().block(cg))
334 int a_gl = dd->globalAtomIndices[a];
336 mtopGetMolblockIndex(mtop, a_gl, &mb, &molnr, &a_mol);
338 const gmx_molblock_t &molb = mtop->molblock[mb];
340 gmx::ArrayRef<const int> ia1 = mtop->moltype[molb.type].ilist[F_CONSTR].iatoms;
341 gmx::ArrayRef<const int> ia2 = mtop->moltype[molb.type].ilist[F_CONSTRNC].iatoms;
343 /* Calculate the global constraint number offset for the molecule.
344 * This is only required for the global index to make sure
345 * that we use each constraint only once.
348 dc->molb_con_offset[mb] + molnr*dc->molb_ncon_mol[mb];
350 /* The global atom number offset for this molecule */
351 offset = a_gl - a_mol;
352 at2con = &at2con_mt[molb.type];
353 for (i = at2con->index[a_mol]; i < at2con->index[a_mol+1]; i++)
356 const int *iap = constr_iatomptr(ia1, ia2, con);
365 if (const int *a_loc = ga2la.findHome(offset + b_mol))
367 /* Add this fully home constraint at the first atom */
370 dc->con_gl.push_back(con_offset + con);
371 dc->con_nlocat.push_back(2);
372 if (ilc_local->nr + 3 > ilc_local->nalloc)
374 ilc_local->nalloc = over_alloc_dd(ilc_local->nr + 3);
375 srenew(ilc_local->iatoms, ilc_local->nalloc);
378 ilc_local->iatoms[ilc_local->nr++] = iap[0];
379 ilc_local->iatoms[ilc_local->nr++] = (a_gl == iap[1] ? a : b_lo);
380 ilc_local->iatoms[ilc_local->nr++] = (a_gl == iap[1] ? b_lo : a );
387 /* We need the nrec constraints coupled to this constraint,
388 * so we need to walk out of the home cell by nrec+1 atoms,
389 * since already atom bg is not locally present.
390 * Therefore we call walk_out with nrec recursions to go
391 * after this first call.
393 walk_out(con, con_offset, b_mol, offset, nrec,
395 ga2la, TRUE, dc, dcc, ilc_local, ireq);
402 GMX_ASSERT(dc->con_gl.size() == static_cast<size_t>(dc->ncon), "con_gl size should match the number of constraints");
403 GMX_ASSERT(dc->con_nlocat.size() == static_cast<size_t>(dc->ncon), "con_nlocat size should match the number of constraints");
408 "Constraints: home %3d border %3d atoms: %3zu\n",
409 nhome, dc->ncon-nhome,
410 dd->constraint_comm ? ireq->size() : 0);
414 int dd_make_local_constraints(gmx_domdec_t *dd, int at_start,
415 const struct gmx_mtop_t *mtop,
417 gmx::Constraints *constr, int nrec,
420 gmx_domdec_constraints_t *dc;
421 t_ilist *ilc_local, *ils_local;
422 std::vector<int> *ireq;
423 gmx::ArrayRef<const t_blocka> at2con_mt;
424 gmx::HashedMap<int> *ga2la_specat;
428 // This code should not be called unless this condition is true,
429 // because that's the only time init_domdec_constraints is
431 GMX_RELEASE_ASSERT(dd->splitConstraints || dd->splitSettles, "dd_make_local_constraints called when there are no local constraints");
432 // ... and init_domdec_constraints always sets
433 // dd->constraint_comm...
434 GMX_RELEASE_ASSERT(dd->constraint_comm, "Invalid use of dd_make_local_constraints before construction of constraint_comm");
435 // ... which static analysis needs to be reassured about, because
436 // otherwise, when dd->splitSettles is
437 // true. dd->constraint_comm is unilaterally dereferenced before
438 // the call to atoms_to_settles.
440 dc = dd->constraints;
442 ilc_local = &il_local[F_CONSTR];
443 ils_local = &il_local[F_SETTLE];
447 if (dd->constraint_comm)
449 // TODO Perhaps gmx_domdec_constraints_t should keep a valid constr?
450 GMX_RELEASE_ASSERT(constr != nullptr, "Must have valid constraints object");
451 at2con_mt = constr->atom2constraints_moltype();
452 ireq = &dc->requestedGlobalAtomIndices[0];
457 // Currently unreachable
462 gmx::ArrayRef < const std::vector < int>> at2settle_mt;
463 /* When settle works inside charge groups, we assigned them already */
464 if (dd->splitSettles)
466 // TODO Perhaps gmx_domdec_constraints_t should keep a valid constr?
467 GMX_RELEASE_ASSERT(constr != nullptr, "Must have valid constraints object");
468 at2settle_mt = constr->atom2settle_moltype();
472 if (at2settle_mt.empty())
474 atoms_to_constraints(dd, mtop, cginfo, at2con_mt, nrec,
482 /* Do the constraints, if present, on the first thread.
483 * Do the settles on all other threads.
485 t0_set = ((!at2con_mt.empty() && dc->nthread > 1) ? 1 : 0);
487 #pragma omp parallel for num_threads(dc->nthread) schedule(static)
488 for (thread = 0; thread < dc->nthread; thread++)
492 if (!at2con_mt.empty() && thread == 0)
494 atoms_to_constraints(dd, mtop, cginfo, at2con_mt, nrec,
498 if (thread >= t0_set)
503 /* Distribute the settle check+assignments over
504 * dc->nthread or dc->nthread-1 threads.
506 cg0 = (dd->ncg_home*(thread-t0_set ))/(dc->nthread-t0_set);
507 cg1 = (dd->ncg_home*(thread-t0_set+1))/(dc->nthread-t0_set);
509 if (thread == t0_set)
515 ilst = &dc->ils[thread];
519 std::vector<int> &ireqt = dc->requestedGlobalAtomIndices[thread];
525 atoms_to_settles(dd, mtop, cginfo, at2settle_mt,
530 GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR;
533 /* Combine the generate settles and requested indices */
534 for (thread = 1; thread < dc->nthread; thread++)
541 ilst = &dc->ils[thread];
542 if (ils_local->nr + ilst->nr > ils_local->nalloc)
544 ils_local->nalloc = over_alloc_large(ils_local->nr + ilst->nr);
545 srenew(ils_local->iatoms, ils_local->nalloc);
547 for (ia = 0; ia < ilst->nr; ia++)
549 ils_local->iatoms[ils_local->nr+ia] = ilst->iatoms[ia];
551 ils_local->nr += ilst->nr;
554 const std::vector<int> &ireqt = dc->requestedGlobalAtomIndices[thread];
555 ireq->insert(ireq->end(), ireqt.begin(), ireqt.end());
560 fprintf(debug, "Settles: total %3d\n", ils_local->nr/4);
564 if (dd->constraint_comm)
569 setup_specat_communication(dd, ireq, dd->constraint_comm,
570 dd->constraints->ga2la.get(),
572 "constraint", " or lincs-order");
574 /* Fill in the missing indices */
575 ga2la_specat = dd->constraints->ga2la.get();
577 nral1 = 1 + NRAL(F_CONSTR);
578 for (i = 0; i < ilc_local->nr; i += nral1)
580 iap = ilc_local->iatoms + i;
581 for (j = 1; j < nral1; j++)
585 const int *a = ga2la_specat->find(-iap[j] - 1);
586 GMX_ASSERT(a, "We have checked before that this atom index has been set");
592 nral1 = 1 + NRAL(F_SETTLE);
593 for (i = 0; i < ils_local->nr; i += nral1)
595 iap = ils_local->iatoms + i;
596 for (j = 1; j < nral1; j++)
600 const int *a = ga2la_specat->find(-iap[j] - 1);
601 GMX_ASSERT(a, "We have checked before that this atom index has been set");
609 // Currently unreachable
616 void init_domdec_constraints(gmx_domdec_t *dd,
617 const gmx_mtop_t *mtop)
619 gmx_domdec_constraints_t *dc;
620 const gmx_molblock_t *molb;
624 fprintf(debug, "Begin init_domdec_constraints\n");
627 dd->constraints = new gmx_domdec_constraints_t;
628 dc = dd->constraints;
630 dc->molb_con_offset.resize(mtop->molblock.size());
631 dc->molb_ncon_mol.resize(mtop->molblock.size());
634 for (size_t mb = 0; mb < mtop->molblock.size(); mb++)
636 molb = &mtop->molblock[mb];
637 dc->molb_con_offset[mb] = ncon;
638 dc->molb_ncon_mol[mb] =
639 mtop->moltype[molb->type].ilist[F_CONSTR].size()/3 +
640 mtop->moltype[molb->type].ilist[F_CONSTRNC].size()/3;
641 ncon += molb->nmol*dc->molb_ncon_mol[mb];
646 dc->gc_req.resize(ncon);
649 /* Use a hash table for the global to local index.
650 * The number of keys is a rough estimate, it will be optimized later.
652 int numKeysEstimate = std::min(mtop->natoms/20,
653 mtop->natoms/(2*dd->nnodes));
654 dc->ga2la = std::make_unique < gmx::HashedMap < int>>(numKeysEstimate);
656 dc->nthread = gmx_omp_nthreads_get(emntDomdec);
657 dc->ils.resize(dc->nthread);
659 dd->constraint_comm = new gmx_domdec_specat_comm_t;
661 dc->requestedGlobalAtomIndices.resize(dc->nthread);