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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"
53 #include "gromacs/compat/make_unique.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/math/vec.h"
59 #include "gromacs/mdlib/constr.h"
60 #include "gromacs/mdlib/gmx_omp_nthreads.h"
61 #include "gromacs/mdtypes/commrec.h"
62 #include "gromacs/mdtypes/forcerec.h" // only for GET_CGINFO_*
63 #include "gromacs/pbcutil/ishift.h"
64 #include "gromacs/topology/ifunc.h"
65 #include "gromacs/topology/mtop_lookup.h"
66 #include "gromacs/utility/exceptions.h"
67 #include "gromacs/utility/fatalerror.h"
68 #include "gromacs/utility/gmxassert.h"
70 #include "domdec_specatomcomm.h"
71 #include "domdec_vsite.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_hash_t> 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;
120 return gmx::EmptyArrayRef();
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)
132 gmx_hash_clear_and_optimize(dc->ga2la.get());
136 void dd_clear_local_vsite_indices(gmx_domdec_t *dd)
140 gmx_hash_clear_and_optimize(dd->ga2la_vsite);
144 /*! \brief Walks over the constraints out from the local atoms into the non-local atoms and adds them to a list */
145 static void walk_out(int con, int con_offset, int a, int offset, int nrec,
146 int ncon1, const t_iatom *ia1, const t_iatom *ia2,
147 const t_blocka *at2con,
148 const gmx_ga2la_t *ga2la, gmx_bool bHomeConnect,
149 gmx_domdec_constraints_t *dc,
150 gmx_domdec_specat_comm_t *dcc,
152 std::vector<int> *ireq)
154 int a1_gl, a2_gl, a_loc, i, coni, b;
157 if (!dc->gc_req[con_offset + con])
159 /* Add this non-home constraint to the list */
160 dc->con_gl.push_back(con_offset + con);
161 dc->con_nlocat.push_back(bHomeConnect ? 1 : 0);
162 dc->gc_req[con_offset + con] = true;
163 if (il_local->nr + 3 > il_local->nalloc)
165 il_local->nalloc = over_alloc_dd(il_local->nr+3);
166 srenew(il_local->iatoms, il_local->nalloc);
168 iap = constr_iatomptr(ncon1, ia1, ia2, con);
169 il_local->iatoms[il_local->nr++] = iap[0];
170 a1_gl = offset + iap[1];
171 a2_gl = offset + iap[2];
172 /* The following indexing code can probably be optizimed */
173 if (ga2la_get_home(ga2la, a1_gl, &a_loc))
175 il_local->iatoms[il_local->nr++] = a_loc;
179 /* We set this index later */
180 il_local->iatoms[il_local->nr++] = -a1_gl - 1;
182 if (ga2la_get_home(ga2la, a2_gl, &a_loc))
184 il_local->iatoms[il_local->nr++] = a_loc;
188 /* We set this index later */
189 il_local->iatoms[il_local->nr++] = -a2_gl - 1;
193 /* Check to not ask for the same atom more than once */
194 if (gmx_hash_get_minone(dc->ga2la.get(), offset+a) == -1)
197 /* Add this non-home atom to the list */
198 ireq->push_back(offset + a);
199 /* Temporarily mark with -2, we get the index later */
200 gmx_hash_set(dc->ga2la.get(), offset+a, -2);
205 for (i = at2con->index[a]; i < at2con->index[a+1]; i++)
211 iap = constr_iatomptr(ncon1, ia1, ia2, coni);
220 if (!ga2la_get_home(ga2la, offset+b, &a_loc))
222 walk_out(coni, con_offset, b, offset, nrec-1,
223 ncon1, ia1, ia2, at2con,
224 ga2la, FALSE, dc, dcc, il_local, ireq);
231 /*! \brief Looks up SETTLE constraints for a range of charge-groups */
232 static void atoms_to_settles(gmx_domdec_t *dd,
233 const gmx_mtop_t *mtop,
235 const int **at2settle_mt,
236 int cg_start, int cg_end,
238 std::vector<int> *ireq)
240 gmx_ga2la_t *ga2la = dd->ga2la;
241 int nral = NRAL(F_SETTLE);
244 for (int cg = cg_start; cg < cg_end; cg++)
246 if (GET_CGINFO_SETTLE(cginfo[cg]))
248 for (int a : dd->atomGrouping().block(cg))
250 int a_gl = dd->globalAtomIndices[a];
252 mtopGetMolblockIndex(mtop, a_gl, &mb, nullptr, &a_mol);
254 const gmx_molblock_t *molb = &mtop->molblock[mb];
255 int settle = at2settle_mt[molb->type][a_mol];
259 int offset = a_gl - a_mol;
261 t_iatom *ia1 = mtop->moltype[molb->type].ilist[F_SETTLE].iatoms;
263 int a_gls[3], a_locs[3];
264 gmx_bool bAssign = FALSE;
266 for (int sa = 0; sa < nral; sa++)
268 int a_glsa = offset + ia1[settle*(1+nral)+1+sa];
270 if (ga2la_get_home(ga2la, a_glsa, &a_locs[sa]))
272 if (nlocal == 0 && a_gl == a_glsa)
282 if (ils_local->nr+1+nral > ils_local->nalloc)
284 ils_local->nalloc = over_alloc_dd(ils_local->nr+1+nral);
285 srenew(ils_local->iatoms, ils_local->nalloc);
288 ils_local->iatoms[ils_local->nr++] = ia1[settle*4];
290 for (int sa = 0; sa < nral; sa++)
292 if (ga2la_get_home(ga2la, a_gls[sa], &a_locs[sa]))
294 ils_local->iatoms[ils_local->nr++] = a_locs[sa];
298 ils_local->iatoms[ils_local->nr++] = -a_gls[sa] - 1;
299 /* Add this non-home atom to the list */
300 ireq->push_back(a_gls[sa]);
301 /* A check on double atom requests is
302 * not required for settle.
313 /*! \brief Looks up constraint for the local atoms */
314 static void atoms_to_constraints(gmx_domdec_t *dd,
315 const gmx_mtop_t *mtop,
317 gmx::ArrayRef<const t_blocka> at2con_mt, int nrec,
319 std::vector<int> *ireq)
321 const t_blocka *at2con;
323 t_iatom *ia1, *ia2, *iap;
324 int a_loc, b_lo, offset, b_mol, i, con, con_offset;
326 gmx_domdec_constraints_t *dc = dd->constraints;
327 gmx_domdec_specat_comm_t *dcc = dd->constraint_comm;
329 gmx_ga2la_t *ga2la = dd->ga2la;
332 dc->con_nlocat.clear();
336 for (int cg = 0; cg < dd->ncg_home; cg++)
338 if (GET_CGINFO_CONSTR(cginfo[cg]))
340 for (int a : dd->atomGrouping().block(cg))
342 int a_gl = dd->globalAtomIndices[a];
344 mtopGetMolblockIndex(mtop, a_gl, &mb, &molnr, &a_mol);
346 const gmx_molblock_t *molb = &mtop->molblock[mb];
348 ncon1 = mtop->moltype[molb->type].ilist[F_CONSTR].nr/NRAL(F_SETTLE);
350 ia1 = mtop->moltype[molb->type].ilist[F_CONSTR].iatoms;
351 ia2 = mtop->moltype[molb->type].ilist[F_CONSTRNC].iatoms;
353 /* Calculate the global constraint number offset for the molecule.
354 * This is only required for the global index to make sure
355 * that we use each constraint only once.
358 dc->molb_con_offset[mb] + molnr*dc->molb_ncon_mol[mb];
360 /* The global atom number offset for this molecule */
361 offset = a_gl - a_mol;
362 at2con = &at2con_mt[molb->type];
363 for (i = at2con->index[a_mol]; i < at2con->index[a_mol+1]; i++)
366 iap = constr_iatomptr(ncon1, ia1, ia2, con);
375 if (ga2la_get_home(ga2la, offset+b_mol, &a_loc))
377 /* Add this fully home constraint at the first atom */
380 dc->con_gl.push_back(con_offset + con);
381 dc->con_nlocat.push_back(2);
382 if (ilc_local->nr + 3 > ilc_local->nalloc)
384 ilc_local->nalloc = over_alloc_dd(ilc_local->nr + 3);
385 srenew(ilc_local->iatoms, ilc_local->nalloc);
388 ilc_local->iatoms[ilc_local->nr++] = iap[0];
389 ilc_local->iatoms[ilc_local->nr++] = (a_gl == iap[1] ? a : b_lo);
390 ilc_local->iatoms[ilc_local->nr++] = (a_gl == iap[1] ? b_lo : a );
397 /* We need the nrec constraints coupled to this constraint,
398 * so we need to walk out of the home cell by nrec+1 atoms,
399 * since already atom bg is not locally present.
400 * Therefore we call walk_out with nrec recursions to go
401 * after this first call.
403 walk_out(con, con_offset, b_mol, offset, nrec,
404 ncon1, ia1, ia2, at2con,
405 dd->ga2la, TRUE, dc, dcc, ilc_local, ireq);
412 GMX_ASSERT(dc->con_gl.size() == static_cast<size_t>(dc->ncon), "con_gl size should match the number of constraints");
413 GMX_ASSERT(dc->con_nlocat.size() == static_cast<size_t>(dc->ncon), "con_nlocat size should match the number of constraints");
418 "Constraints: home %3d border %3d atoms: %3zu\n",
419 nhome, dc->ncon-nhome,
420 dd->constraint_comm ? ireq->size() : 0);
424 int dd_make_local_constraints(gmx_domdec_t *dd, int at_start,
425 const struct gmx_mtop_t *mtop,
427 gmx::Constraints *constr, int nrec,
430 gmx_domdec_constraints_t *dc;
431 t_ilist *ilc_local, *ils_local;
432 std::vector<int> *ireq;
433 gmx::ArrayRef<const t_blocka> at2con_mt;
434 const int **at2settle_mt;
435 gmx_hash_t *ga2la_specat;
439 // This code should not be called unless this condition is true,
440 // because that's the only time init_domdec_constraints is
442 GMX_RELEASE_ASSERT(dd->bInterCGcons || dd->bInterCGsettles, "dd_make_local_constraints called when there are no local constraints");
443 // ... and init_domdec_constraints always sets
444 // dd->constraint_comm...
445 GMX_RELEASE_ASSERT(dd->constraint_comm, "Invalid use of dd_make_local_constraints before construction of constraint_comm");
446 // ... which static analysis needs to be reassured about, because
447 // otherwise, when dd->bInterCGsettles is
448 // true. dd->constraint_comm is unilaterally dereferenced before
449 // the call to atoms_to_settles.
451 dc = dd->constraints;
453 ilc_local = &il_local[F_CONSTR];
454 ils_local = &il_local[F_SETTLE];
458 if (dd->constraint_comm)
460 // TODO Perhaps gmx_domdec_constraints_t should keep a valid constr?
461 GMX_RELEASE_ASSERT(constr != nullptr, "Must have valid constraints object");
462 at2con_mt = constr->atom2constraints_moltype();
463 ireq = &dc->requestedGlobalAtomIndices[0];
468 // Currently unreachable
469 at2con_mt = gmx::EmptyArrayRef();
473 if (dd->bInterCGsettles)
475 // TODO Perhaps gmx_domdec_constraints_t should keep a valid constr?
476 GMX_RELEASE_ASSERT(constr != nullptr, "Must have valid constraints object");
477 at2settle_mt = constr->atom2settle_moltype();
482 /* Settle works inside charge groups, we assigned them already */
483 at2settle_mt = nullptr;
486 if (at2settle_mt == nullptr)
488 atoms_to_constraints(dd, mtop, cginfo, at2con_mt, nrec,
496 /* Do the constraints, if present, on the first thread.
497 * Do the settles on all other threads.
499 t0_set = ((!at2con_mt.empty() && dc->nthread > 1) ? 1 : 0);
501 #pragma omp parallel for num_threads(dc->nthread) schedule(static)
502 for (thread = 0; thread < dc->nthread; thread++)
506 if (!at2con_mt.empty() && thread == 0)
508 atoms_to_constraints(dd, mtop, cginfo, at2con_mt, nrec,
512 if (thread >= t0_set)
517 /* Distribute the settle check+assignments over
518 * dc->nthread or dc->nthread-1 threads.
520 cg0 = (dd->ncg_home*(thread-t0_set ))/(dc->nthread-t0_set);
521 cg1 = (dd->ncg_home*(thread-t0_set+1))/(dc->nthread-t0_set);
523 if (thread == t0_set)
529 ilst = &dc->ils[thread];
533 std::vector<int> &ireqt = dc->requestedGlobalAtomIndices[thread];
539 atoms_to_settles(dd, mtop, cginfo, at2settle_mt,
544 GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR;
547 /* Combine the generate settles and requested indices */
548 for (thread = 1; thread < dc->nthread; thread++)
555 ilst = &dc->ils[thread];
556 if (ils_local->nr + ilst->nr > ils_local->nalloc)
558 ils_local->nalloc = over_alloc_large(ils_local->nr + ilst->nr);
559 srenew(ils_local->iatoms, ils_local->nalloc);
561 for (ia = 0; ia < ilst->nr; ia++)
563 ils_local->iatoms[ils_local->nr+ia] = ilst->iatoms[ia];
565 ils_local->nr += ilst->nr;
568 const std::vector<int> &ireqt = dc->requestedGlobalAtomIndices[thread];
569 ireq->insert(ireq->end(), ireqt.begin(), ireqt.end());
574 fprintf(debug, "Settles: total %3d\n", ils_local->nr/4);
578 if (dd->constraint_comm)
583 setup_specat_communication(dd, ireq, dd->constraint_comm,
584 dd->constraints->ga2la.get(),
586 "constraint", " or lincs-order");
588 /* Fill in the missing indices */
589 ga2la_specat = dd->constraints->ga2la.get();
591 nral1 = 1 + NRAL(F_CONSTR);
592 for (i = 0; i < ilc_local->nr; i += nral1)
594 iap = ilc_local->iatoms + i;
595 for (j = 1; j < nral1; j++)
599 iap[j] = gmx_hash_get_minone(ga2la_specat, -iap[j]-1);
604 nral1 = 1 + NRAL(F_SETTLE);
605 for (i = 0; i < ils_local->nr; i += nral1)
607 iap = ils_local->iatoms + i;
608 for (j = 1; j < nral1; j++)
612 iap[j] = gmx_hash_get_minone(ga2la_specat, -iap[j]-1);
619 // Currently unreachable
626 void init_domdec_constraints(gmx_domdec_t *dd,
627 const gmx_mtop_t *mtop)
629 gmx_domdec_constraints_t *dc;
630 const gmx_molblock_t *molb;
634 fprintf(debug, "Begin init_domdec_constraints\n");
637 dd->constraints = new gmx_domdec_constraints_t;
638 dc = dd->constraints;
640 dc->molb_con_offset.resize(mtop->molblock.size());
641 dc->molb_ncon_mol.resize(mtop->molblock.size());
644 for (size_t mb = 0; mb < mtop->molblock.size(); mb++)
646 molb = &mtop->molblock[mb];
647 dc->molb_con_offset[mb] = ncon;
648 dc->molb_ncon_mol[mb] =
649 mtop->moltype[molb->type].ilist[F_CONSTR].nr/3 +
650 mtop->moltype[molb->type].ilist[F_CONSTRNC].nr/3;
651 ncon += molb->nmol*dc->molb_ncon_mol[mb];
656 dc->gc_req.resize(ncon);
659 /* Use a hash table for the global to local index.
660 * The number of keys is a rough estimate, it will be optimized later.
662 int numKeysEstimate = std::min(mtop->natoms/20,
663 mtop->natoms/(2*dd->nnodes));
664 dc->ga2la = gmx::compat::make_unique<gmx_hash_t>(numKeysEstimate);
666 dc->nthread = gmx_omp_nthreads_get(emntDomdec);
667 dc->ils.resize(dc->nthread);
669 dd->constraint_comm = new gmx_domdec_specat_comm_t;
671 dc->requestedGlobalAtomIndices.resize(dc->nthread);