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39 * \brief Defines the high-level constraint code.
41 * \author Berk Hess <hess@kth.se>
42 * \author Mark Abraham <mark.j.abraham@gmail.com>
43 * \ingroup module_mdlib
55 #include "gromacs/domdec/domdec.h"
56 #include "gromacs/domdec/domdec_struct.h"
57 #include "gromacs/essentialdynamics/edsam.h"
58 #include "gromacs/fileio/confio.h"
59 #include "gromacs/fileio/gmxfio.h"
60 #include "gromacs/fileio/pdbio.h"
61 #include "gromacs/gmxlib/nrnb.h"
62 #include "gromacs/math/utilities.h"
63 #include "gromacs/math/vec.h"
64 #include "gromacs/mdlib/gmx_omp_nthreads.h"
65 #include "gromacs/mdlib/lincs.h"
66 #include "gromacs/mdlib/settle.h"
67 #include "gromacs/mdlib/shake.h"
68 #include "gromacs/mdtypes/commrec.h"
69 #include "gromacs/mdtypes/inputrec.h"
70 #include "gromacs/mdtypes/md_enums.h"
71 #include "gromacs/mdtypes/mdatom.h"
72 #include "gromacs/mdtypes/state.h"
73 #include "gromacs/pbcutil/pbc.h"
74 #include "gromacs/pulling/pull.h"
75 #include "gromacs/timing/wallcycle.h"
76 #include "gromacs/topology/ifunc.h"
77 #include "gromacs/topology/mtop_lookup.h"
78 #include "gromacs/topology/mtop_util.h"
79 #include "gromacs/utility/arrayref.h"
80 #include "gromacs/utility/exceptions.h"
81 #include "gromacs/utility/fatalerror.h"
82 #include "gromacs/utility/gmxassert.h"
83 #include "gromacs/utility/listoflists.h"
84 #include "gromacs/utility/pleasecite.h"
85 #include "gromacs/utility/smalloc.h"
86 #include "gromacs/utility/txtdump.h"
91 /* \brief Impl class for Constraints
93 * \todo Members like md, idef are valid only for the lifetime of a
94 * domain, which would be good to make clearer in the structure of the
95 * code. It should not be possible to call apply() if setConstraints()
96 * has not been called. For example, this could be achieved if
97 * setConstraints returned a valid object with such a method. That
98 * still requires that we manage the lifetime of that object
99 * correctly, however. */
100 class Constraints::Impl
103 Impl(const gmx_mtop_t& mtop_p,
104 const t_inputrec& ir_p,
107 const t_mdatoms& md_p,
108 const t_commrec* cr_p,
109 const gmx_multisim_t* ms,
111 gmx_wallcycle* wcycle_p,
112 bool pbcHandlingRequired,
116 void setConstraints(const gmx_localtop_t& top, const t_mdatoms& md);
117 bool apply(bool bLog,
130 ConstraintVariable econq);
131 //! The total number of constraints.
133 //! The number of flexible constraints.
135 //! A list of atoms to constraints for each moleculetype.
136 std::vector<ListOfLists<int>> at2con_mt;
137 //! A list of atoms to settles for each moleculetype
138 std::vector<std::vector<int>> at2settle_mt;
140 Lincs* lincsd = nullptr; // TODO this should become a unique_ptr
142 shakedata* shaked = nullptr;
144 settledata* settled = nullptr;
145 //! The maximum number of warnings.
147 //! The number of warnings for LINCS.
148 int warncount_lincs = 0;
149 //! The number of warnings for SETTLE.
150 int warncount_settle = 0;
151 //! The essential dynamics data.
152 gmx_edsam* ed = nullptr;
154 //! Thread-local virial contribution.
155 tensor* vir_r_m_dr_th = { nullptr };
156 //! Did a settle error occur?
157 bool* bSettleErrorHasOccurred = nullptr;
159 //! Pointer to the global topology - only used for printing warnings.
160 const gmx_mtop_t& mtop;
161 //! Parameters for the interactions in this domain.
162 const t_idef* idef = nullptr;
163 //! Data about atoms in this domain.
165 //! Whether we need to do pbc for handling bonds.
166 bool pbcHandlingRequired_ = false;
170 //! Communication support.
171 const t_commrec* cr = nullptr;
172 //! Multi-sim support.
173 const gmx_multisim_t* ms = nullptr;
174 //! Pulling code object, if any.
175 pull_t* pull_work = nullptr;
176 /*!\brief Input options.
178 * \todo Replace with IMdpOptions */
179 const t_inputrec& ir;
180 //! Flop counting support.
181 t_nrnb* nrnb = nullptr;
182 //! Tracks wallcycle usage.
183 gmx_wallcycle* wcycle;
186 Constraints::~Constraints() = default;
188 int Constraints::numFlexibleConstraints() const
190 return impl_->nflexcon;
193 bool Constraints::havePerturbedConstraints() const
195 const gmx_ffparams_t& ffparams = impl_->mtop.ffparams;
197 for (size_t i = 0; i < ffparams.functype.size(); i++)
199 if ((ffparams.functype[i] == F_CONSTR || ffparams.functype[i] == F_CONSTRNC)
200 && ffparams.iparams[i].constr.dA != ffparams.iparams[i].constr.dB)
209 //! Clears constraint quantities for atoms in nonlocal region.
210 static void clear_constraint_quantity_nonlocal(gmx_domdec_t* dd, rvec* q)
212 int nonlocal_at_start, nonlocal_at_end, at;
214 dd_get_constraint_range(dd, &nonlocal_at_start, &nonlocal_at_end);
216 for (at = nonlocal_at_start; at < nonlocal_at_end; at++)
222 void too_many_constraint_warnings(int eConstrAlg, int warncount)
226 "Too many %s warnings (%d)\n"
227 "If you know what you are doing you can %s"
228 "set the environment variable GMX_MAXCONSTRWARN to -1,\n"
229 "but normally it is better to fix the problem",
230 (eConstrAlg == econtLINCS) ? "LINCS" : "SETTLE", warncount,
231 (eConstrAlg == econtLINCS) ? "adjust the lincs warning threshold in your mdp file\nor " : "\n");
234 //! Writes out coordinates.
235 static void write_constr_pdb(const char* fn,
237 const gmx_mtop_t& mtop,
246 int dd_ac0 = 0, dd_ac1 = 0, i, ii, resnr;
248 const char * anm, *resnm;
251 if (DOMAINDECOMP(cr))
254 dd_get_constraint_range(dd, &dd_ac0, &dd_ac1);
261 sprintf(fname, "%s_n%d.pdb", fn, cr->sim_nodeid);
265 sprintf(fname, "%s.pdb", fn);
268 out = gmx_fio_fopen(fname, "w");
270 fprintf(out, "TITLE %s\n", title);
271 gmx_write_pdb_box(out, -1, box);
273 for (i = start; i < start + homenr; i++)
277 if (i >= dd_numHomeAtoms(*dd) && i < dd_ac0)
281 ii = dd->globalAtomIndices[i];
287 mtopGetAtomAndResidueName(mtop, ii, &molb, &anm, &resnr, &resnm, nullptr);
288 gmx_fprintf_pdb_atomline(out, epdbATOM, ii + 1, anm, ' ', resnm, ' ', resnr, ' ',
289 10 * x[i][XX], 10 * x[i][YY], 10 * x[i][ZZ], 1.0, 0.0, "");
291 fprintf(out, "TER\n");
296 //! Writes out domain contents to help diagnose crashes.
297 static void dump_confs(FILE* log,
299 const gmx_mtop_t& mtop,
307 char buf[STRLEN], buf2[22];
309 char* env = getenv("GMX_SUPPRESS_DUMP");
315 sprintf(buf, "step%sb", gmx_step_str(step, buf2));
316 write_constr_pdb(buf, "initial coordinates", mtop, start, homenr, cr, x, box);
317 sprintf(buf, "step%sc", gmx_step_str(step, buf2));
318 write_constr_pdb(buf, "coordinates after constraining", mtop, start, homenr, cr, xprime, box);
321 fprintf(log, "Wrote pdb files with previous and current coordinates\n");
323 fprintf(stderr, "Wrote pdb files with previous and current coordinates\n");
326 bool Constraints::apply(bool bLog,
339 ConstraintVariable econq)
341 return impl_->apply(bLog, bEner, step, delta_step, step_scaling, x, xprime, min_proj, box,
342 lambda, dvdlambda, v, vir, econq);
345 bool Constraints::Impl::apply(bool bLog,
358 ConstraintVariable econq)
364 real invdt, vir_fac = 0, t;
366 t_pbc pbc, *pbc_null;
370 wallcycle_start(wcycle, ewcCONSTR);
372 if (econq == ConstraintVariable::ForceDispl && !EI_ENERGY_MINIMIZATION(ir.eI))
375 "constrain called for forces displacements while not doing energy minimization, "
376 "can not do this while the LINCS and SETTLE constraint connection matrices are "
386 scaled_delta_t = step_scaling * ir.delta_t;
388 /* Prepare time step for use in constraint implementations, and
389 avoid generating inf when ir.delta_t = 0. */
396 invdt = 1.0 / scaled_delta_t;
399 if (ir.efep != efepNO && EI_DYNAMICS(ir.eI))
401 /* Set the constraint lengths for the step at which this configuration
402 * is meant to be. The invmasses should not be changed.
404 lambda += delta_step * ir.fepvals->delta_lambda;
409 clear_mat(vir_r_m_dr);
411 const t_ilist* settle = &idef->il[F_SETTLE];
412 nsettle = settle->nr / (1 + NRAL(F_SETTLE));
416 nth = gmx_omp_nthreads_get(emntSETTLE);
423 /* We do not need full pbc when constraints do not cross update groups
424 * i.e. when dd->constraint_comm==NULL.
425 * Note that PBC for constraints is different from PBC for bondeds.
426 * For constraints there is both forward and backward communication.
428 if (ir.ePBC != epbcNONE && (cr->dd || pbcHandlingRequired_)
429 && !(cr->dd && cr->dd->constraint_comm == nullptr))
431 /* With pbc=screw the screw has been changed to a shift
432 * by the constraint coordinate communication routine,
433 * so that here we can use normal pbc.
435 pbc_null = set_pbc_dd(&pbc, ir.ePBC, DOMAINDECOMP(cr) ? cr->dd->numCells : nullptr, FALSE, box);
442 /* Communicate the coordinates required for the non-local constraints
443 * for LINCS and/or SETTLE.
447 dd_move_x_constraints(cr->dd, box, x, xprime, econq == ConstraintVariable::Positions);
451 /* We need to initialize the non-local components of v.
452 * We never actually use these values, but we do increment them,
453 * so we should avoid uninitialized variables and overflows.
455 clear_constraint_quantity_nonlocal(cr->dd, v);
459 if (lincsd != nullptr)
461 bOK = constrain_lincs(bLog || bEner, ir, step, lincsd, md, cr, ms, x, xprime, min_proj, box,
462 pbc_null, lambda, dvdlambda, invdt, v, vir != nullptr, vir_r_m_dr,
463 econq, nrnb, maxwarn, &warncount_lincs);
464 if (!bOK && maxwarn < INT_MAX)
468 fprintf(log, "Constraint error in algorithm %s at step %s\n",
469 econstr_names[econtLINCS], gmx_step_str(step, buf));
475 if (shaked != nullptr)
477 bOK = constrain_shake(log, shaked, md.invmass, *idef, ir, x, xprime, min_proj, nrnb, lambda,
478 dvdlambda, invdt, v, vir != nullptr, vir_r_m_dr, maxwarn < INT_MAX, econq);
480 if (!bOK && maxwarn < INT_MAX)
484 fprintf(log, "Constraint error in algorithm %s at step %s\n",
485 econstr_names[econtSHAKE], gmx_step_str(step, buf));
493 bool bSettleErrorHasOccurred0 = false;
497 case ConstraintVariable::Positions:
498 #pragma omp parallel for num_threads(nth) schedule(static)
499 for (int th = 0; th < nth; th++)
505 clear_mat(vir_r_m_dr_th[th]);
508 csettle(settled, nth, th, pbc_null, x[0], xprime[0], invdt, v ? v[0] : nullptr,
509 vir != nullptr, th == 0 ? vir_r_m_dr : vir_r_m_dr_th[th],
510 th == 0 ? &bSettleErrorHasOccurred0 : &bSettleErrorHasOccurred[th]);
512 GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR
514 inc_nrnb(nrnb, eNR_SETTLE, nsettle);
517 inc_nrnb(nrnb, eNR_CONSTR_V, nsettle * 3);
521 inc_nrnb(nrnb, eNR_CONSTR_VIR, nsettle * 3);
524 case ConstraintVariable::Velocities:
525 case ConstraintVariable::Derivative:
526 case ConstraintVariable::Force:
527 case ConstraintVariable::ForceDispl:
528 #pragma omp parallel for num_threads(nth) schedule(static)
529 for (int th = 0; th < nth; th++)
533 int calcvir_atom_end;
537 calcvir_atom_end = 0;
541 calcvir_atom_end = md.homenr;
546 clear_mat(vir_r_m_dr_th[th]);
549 int start_th = (nsettle * th) / nth;
550 int end_th = (nsettle * (th + 1)) / nth;
552 if (start_th >= 0 && end_th - start_th > 0)
554 settle_proj(settled, econq, end_th - start_th,
555 settle->iatoms + start_th * (1 + NRAL(F_SETTLE)), pbc_null,
556 x, xprime, min_proj, calcvir_atom_end,
557 th == 0 ? vir_r_m_dr : vir_r_m_dr_th[th]);
560 GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR
562 /* This is an overestimate */
563 inc_nrnb(nrnb, eNR_SETTLE, nsettle);
565 case ConstraintVariable::Deriv_FlexCon:
566 /* Nothing to do, since the are no flexible constraints in settles */
568 default: gmx_incons("Unknown constraint quantity for settle");
573 /* Reduce the virial contributions over the threads */
574 for (int th = 1; th < nth; th++)
576 m_add(vir_r_m_dr, vir_r_m_dr_th[th], vir_r_m_dr);
580 if (econq == ConstraintVariable::Positions)
582 for (int th = 1; th < nth; th++)
584 bSettleErrorHasOccurred0 = bSettleErrorHasOccurred0 || bSettleErrorHasOccurred[th];
587 if (bSettleErrorHasOccurred0)
593 ": One or more water molecules can not be settled.\n"
594 "Check for bad contacts and/or reduce the timestep if appropriate.\n",
598 fprintf(log, "%s", buf);
600 fprintf(stderr, "%s", buf);
602 if (warncount_settle > maxwarn)
604 too_many_constraint_warnings(-1, warncount_settle);
615 /* The normal uses of constrain() pass step_scaling = 1.0.
616 * The call to constrain() for SD1 that passes step_scaling =
617 * 0.5 also passes vir = NULL, so cannot reach this
618 * assertion. This assertion should remain until someone knows
619 * that this path works for their intended purpose, and then
620 * they can use scaled_delta_t instead of ir.delta_t
622 assert(gmx_within_tol(step_scaling, 1.0, GMX_REAL_EPS));
625 case ConstraintVariable::Positions: vir_fac = 0.5 / (ir.delta_t * ir.delta_t); break;
626 case ConstraintVariable::Velocities: vir_fac = 0.5 / ir.delta_t; break;
627 case ConstraintVariable::Force:
628 case ConstraintVariable::ForceDispl: vir_fac = 0.5; break;
629 default: gmx_incons("Unsupported constraint quantity for virial");
634 vir_fac *= 2; /* only constraining over half the distance here */
636 for (int i = 0; i < DIM; i++)
638 for (int j = 0; j < DIM; j++)
640 (*vir)[i][j] = vir_fac * vir_r_m_dr[i][j];
647 dump_confs(log, step, mtop, start, homenr, cr, x, xprime, box);
650 if (econq == ConstraintVariable::Positions)
652 if (ir.bPull && pull_have_constraint(pull_work))
654 if (EI_DYNAMICS(ir.eI))
656 t = ir.init_t + (step + delta_step) * ir.delta_t;
662 set_pbc(&pbc, ir.ePBC, box);
663 pull_constraint(pull_work, &md, &pbc, cr, ir.delta_t, t, x, xprime, v, *vir);
665 if (ed && delta_step > 0)
667 /* apply the essential dynamics constraints here */
668 do_edsam(&ir, step, cr, xprime, v, box, ed);
671 wallcycle_stop(wcycle, ewcCONSTR);
673 if (v != nullptr && md.cFREEZE)
675 /* Set the velocities of frozen dimensions to zero */
677 int gmx_unused numThreads = gmx_omp_nthreads_get(emntUpdate);
679 #pragma omp parallel for num_threads(numThreads) schedule(static)
680 for (int i = 0; i < md.homenr; i++)
682 int freezeGroup = md.cFREEZE[i];
684 for (int d = 0; d < DIM; d++)
686 if (ir.opts.nFreeze[freezeGroup][d])
697 ArrayRef<real> Constraints::rmsdData() const
701 return lincs_rmsdData(impl_->lincsd);
709 real Constraints::rmsd() const
713 return lincs_rmsd(impl_->lincsd);
721 int Constraints::numConstraintsTotal()
723 return impl_->ncon_tot;
726 FlexibleConstraintTreatment flexibleConstraintTreatment(bool haveDynamicsIntegrator)
728 if (haveDynamicsIntegrator)
730 return FlexibleConstraintTreatment::Include;
734 return FlexibleConstraintTreatment::Exclude;
738 /*! \brief Returns a block struct to go from atoms to constraints
740 * The block struct will contain constraint indices with lower indices
741 * directly matching the order in F_CONSTR and higher indices matching
742 * the order in F_CONSTRNC offset by the number of constraints in F_CONSTR.
744 * \param[in] numAtoms The number of atoms to construct the list for
745 * \param[in] ilists The interaction lists, size F_NRE
746 * \param[in] iparams Interaction parameters, can be null when
747 * \p flexibleConstraintTreatment==Include
748 * \param[in] flexibleConstraintTreatment The flexible constraint treatment,
751 * \returns a block struct with all constraints for each atom
754 static ListOfLists<int> makeAtomsToConstraintsList(int numAtoms,
756 const t_iparams* iparams,
757 FlexibleConstraintTreatment flexibleConstraintTreatment)
759 GMX_ASSERT(flexibleConstraintTreatment == FlexibleConstraintTreatment::Include || iparams != nullptr,
760 "With flexible constraint detection we need valid iparams");
762 std::vector<int> count(numAtoms);
764 for (int ftype = F_CONSTR; ftype <= F_CONSTRNC; ftype++)
766 const T& ilist = ilists[ftype];
767 const int stride = 1 + NRAL(ftype);
768 for (int i = 0; i < ilist.size(); i += stride)
770 if (flexibleConstraintTreatment == FlexibleConstraintTreatment::Include
771 || !isConstraintFlexible(iparams, ilist.iatoms[i]))
773 for (int j = 1; j < 3; j++)
775 int a = ilist.iatoms[i + j];
782 std::vector<int> listRanges(numAtoms + 1);
783 for (int a = 0; a < numAtoms; a++)
785 listRanges[a + 1] = listRanges[a] + count[a];
788 std::vector<int> elements(listRanges[numAtoms]);
790 /* The F_CONSTRNC constraints have constraint numbers
791 * that continue after the last F_CONSTR constraint.
793 int numConstraints = 0;
794 for (int ftype = F_CONSTR; ftype <= F_CONSTRNC; ftype++)
796 const T& ilist = ilists[ftype];
797 const int stride = 1 + NRAL(ftype);
798 for (int i = 0; i < ilist.size(); i += stride)
800 if (flexibleConstraintTreatment == FlexibleConstraintTreatment::Include
801 || !isConstraintFlexible(iparams, ilist.iatoms[i]))
803 for (int j = 1; j < 3; j++)
805 const int a = ilist.iatoms[i + j];
806 elements[listRanges[a] + count[a]++] = numConstraints;
813 return ListOfLists<int>(std::move(listRanges), std::move(elements));
816 ListOfLists<int> make_at2con(int numAtoms,
817 const t_ilist* ilist,
818 const t_iparams* iparams,
819 FlexibleConstraintTreatment flexibleConstraintTreatment)
821 return makeAtomsToConstraintsList(numAtoms, ilist, iparams, flexibleConstraintTreatment);
824 ListOfLists<int> make_at2con(const gmx_moltype_t& moltype,
825 gmx::ArrayRef<const t_iparams> iparams,
826 FlexibleConstraintTreatment flexibleConstraintTreatment)
828 return makeAtomsToConstraintsList(moltype.atoms.nr, moltype.ilist.data(), iparams.data(),
829 flexibleConstraintTreatment);
832 //! Return the number of flexible constraints in the \c ilist and \c iparams.
834 static int countFlexibleConstraintsTemplate(const T* ilist, const t_iparams* iparams)
837 for (int ftype = F_CONSTR; ftype <= F_CONSTRNC; ftype++)
839 const int numIatomsPerConstraint = 3;
840 for (int i = 0; i < ilist[ftype].size(); i += numIatomsPerConstraint)
842 const int type = ilist[ftype].iatoms[i];
843 if (iparams[type].constr.dA == 0 && iparams[type].constr.dB == 0)
853 int countFlexibleConstraints(const t_ilist* ilist, const t_iparams* iparams)
855 return countFlexibleConstraintsTemplate(ilist, iparams);
858 //! Returns the index of the settle to which each atom belongs.
859 static std::vector<int> make_at2settle(int natoms, const InteractionList& ilist)
861 /* Set all to no settle */
862 std::vector<int> at2s(natoms, -1);
864 const int stride = 1 + NRAL(F_SETTLE);
866 for (int s = 0; s < ilist.size(); s += stride)
868 at2s[ilist.iatoms[s + 1]] = s / stride;
869 at2s[ilist.iatoms[s + 2]] = s / stride;
870 at2s[ilist.iatoms[s + 3]] = s / stride;
876 void Constraints::Impl::setConstraints(const gmx_localtop_t& top, const t_mdatoms& md)
882 /* With DD we might also need to call LINCS on a domain no constraints for
883 * communicating coordinates to other nodes that do have constraints.
885 if (ir.eConstrAlg == econtLINCS)
887 set_lincs(top.idef, md, EI_DYNAMICS(ir.eI), cr, lincsd);
889 if (ir.eConstrAlg == econtSHAKE)
893 // We are using the local topology, so there are only
894 // F_CONSTR constraints.
895 make_shake_sblock_dd(shaked, &idef->il[F_CONSTR], cr->dd);
899 make_shake_sblock_serial(shaked, idef, md);
906 settle_set_constraints(settled, &idef->il[F_SETTLE], md);
909 /* Make a selection of the local atoms for essential dynamics */
912 dd_make_local_ed_indices(cr->dd, ed);
916 void Constraints::setConstraints(const gmx_localtop_t& top, const t_mdatoms& md)
918 impl_->setConstraints(top, md);
921 /*! \brief Makes a per-moleculetype container of mappings from atom
922 * indices to constraint indices.
924 * Note that flexible constraints are only enabled with a dynamical integrator. */
925 static std::vector<ListOfLists<int>> makeAtomToConstraintMappings(const gmx_mtop_t& mtop,
926 FlexibleConstraintTreatment flexibleConstraintTreatment)
928 std::vector<ListOfLists<int>> mapping;
929 mapping.reserve(mtop.moltype.size());
930 for (const gmx_moltype_t& moltype : mtop.moltype)
932 mapping.push_back(make_at2con(moltype, mtop.ffparams.iparams, flexibleConstraintTreatment));
937 Constraints::Constraints(const gmx_mtop_t& mtop,
938 const t_inputrec& ir,
943 const gmx_multisim_t* ms,
945 gmx_wallcycle* wcycle,
946 bool pbcHandlingRequired,
949 impl_(new Impl(mtop, ir, pull_work, log, md, cr, ms, nrnb, wcycle, pbcHandlingRequired, numConstraints, numSettles))
953 Constraints::Impl::Impl(const gmx_mtop_t& mtop_p,
954 const t_inputrec& ir_p,
957 const t_mdatoms& md_p,
958 const t_commrec* cr_p,
959 const gmx_multisim_t* ms_p,
961 gmx_wallcycle* wcycle_p,
962 bool pbcHandlingRequired,
965 ncon_tot(numConstraints),
968 pbcHandlingRequired_(pbcHandlingRequired),
972 pull_work(pull_work),
977 if (numConstraints + numSettles > 0 && ir.epc == epcMTTK)
979 gmx_fatal(FARGS, "Constraints are not implemented with MTTK pressure control.");
983 if (numConstraints > 0)
985 at2con_mt = makeAtomToConstraintMappings(mtop, flexibleConstraintTreatment(EI_DYNAMICS(ir.eI)));
987 for (const gmx_molblock_t& molblock : mtop.molblock)
989 int count = countFlexibleConstraintsTemplate(mtop.moltype[molblock.type].ilist.data(),
990 mtop.ffparams.iparams.data());
991 nflexcon += molblock.nmol * count;
998 fprintf(log, "There are %d flexible constraints\n", nflexcon);
999 if (ir.fc_stepsize == 0)
1003 "WARNING: step size for flexible constraining = 0\n"
1004 " All flexible constraints will be rigid.\n"
1005 " Will try to keep all flexible constraints at their original "
1007 " but the lengths may exhibit some drift.\n\n");
1013 please_cite(log, "Hess2002");
1017 if (ir.eConstrAlg == econtLINCS)
1019 lincsd = init_lincs(log, mtop, nflexcon, at2con_mt,
1020 DOMAINDECOMP(cr) && ddHaveSplitConstraints(*cr->dd), ir.nLincsIter,
1024 if (ir.eConstrAlg == econtSHAKE)
1026 if (DOMAINDECOMP(cr) && ddHaveSplitConstraints(*cr->dd))
1029 "SHAKE is not supported with domain decomposition and constraint that "
1030 "cross domain boundaries, use LINCS");
1035 "For this system also velocities and/or forces need to be constrained, "
1036 "this can not be done with SHAKE, you should select LINCS");
1038 please_cite(log, "Ryckaert77a");
1041 please_cite(log, "Barth95a");
1044 shaked = shake_init();
1050 please_cite(log, "Miyamoto92a");
1052 settled = settle_init(mtop);
1054 /* Make an atom to settle index for use in domain decomposition */
1055 for (size_t mt = 0; mt < mtop.moltype.size(); mt++)
1057 at2settle_mt.emplace_back(
1058 make_at2settle(mtop.moltype[mt].atoms.nr, mtop.moltype[mt].ilist[F_SETTLE]));
1061 /* Allocate thread-local work arrays */
1062 int nthreads = gmx_omp_nthreads_get(emntSETTLE);
1063 if (nthreads > 1 && vir_r_m_dr_th == nullptr)
1065 snew(vir_r_m_dr_th, nthreads);
1066 snew(bSettleErrorHasOccurred, nthreads);
1071 char* env = getenv("GMX_MAXCONSTRWARN");
1075 sscanf(env, "%8d", &maxwarn);
1082 fprintf(log, "Setting the maximum number of constraint warnings to %d\n", maxwarn);
1086 fprintf(stderr, "Setting the maximum number of constraint warnings to %d\n", maxwarn);
1089 warncount_lincs = 0;
1090 warncount_settle = 0;
1093 Constraints::Impl::~Impl()
1095 if (bSettleErrorHasOccurred != nullptr)
1097 sfree(bSettleErrorHasOccurred);
1099 if (vir_r_m_dr_th != nullptr)
1101 sfree(vir_r_m_dr_th);
1103 if (settled != nullptr)
1105 settle_free(settled);
1110 void Constraints::saveEdsamPointer(gmx_edsam* ed)
1115 ArrayRef<const ListOfLists<int>> Constraints::atom2constraints_moltype() const
1117 return impl_->at2con_mt;
1120 ArrayRef<const std::vector<int>> Constraints::atom2settle_moltype() const
1122 return impl_->at2settle_mt;
1125 void do_constrain_first(FILE* fplog,
1126 gmx::Constraints* constr,
1127 const t_inputrec* ir,
1128 const t_mdatoms* md,
1130 ArrayRefWithPadding<RVec> x,
1131 ArrayRefWithPadding<RVec> v,
1135 int i, m, start, end;
1137 real dt = ir->delta_t;
1141 auto xRvec = as_rvec_array(x.paddedArrayRef().data());
1142 auto vRvec = as_rvec_array(v.paddedArrayRef().data());
1144 /* We need to allocate one element extra, since we might use
1145 * (unaligned) 4-wide SIMD loads to access rvec entries.
1147 snew(savex, natoms + 1);
1154 fprintf(debug, "vcm: start=%d, homenr=%d, end=%d\n", start, md->homenr, end);
1156 /* Do a first constrain to reset particles... */
1157 step = ir->init_step;
1160 char buf[STEPSTRSIZE];
1161 fprintf(fplog, "\nConstraining the starting coordinates (step %s)\n", gmx_step_str(step, buf));
1165 /* constrain the current position */
1166 constr->apply(TRUE, FALSE, step, 0, 1.0, xRvec, xRvec, nullptr, box, lambda, &dvdl_dum, nullptr,
1167 nullptr, gmx::ConstraintVariable::Positions);
1170 /* constrain the inital velocity, and save it */
1171 /* also may be useful if we need the ekin from the halfstep for velocity verlet */
1172 constr->apply(TRUE, FALSE, step, 0, 1.0, xRvec, vRvec, vRvec, box, lambda, &dvdl_dum,
1173 nullptr, nullptr, gmx::ConstraintVariable::Velocities);
1175 /* constrain the inital velocities at t-dt/2 */
1176 if (EI_STATE_VELOCITY(ir->eI) && ir->eI != eiVV)
1178 auto subX = x.paddedArrayRef().subArray(start, end);
1179 auto subV = v.paddedArrayRef().subArray(start, end);
1180 for (i = start; (i < end); i++)
1182 for (m = 0; (m < DIM); m++)
1184 /* Reverse the velocity */
1185 subV[i][m] = -subV[i][m];
1186 /* Store the position at t-dt in buf */
1187 savex[i][m] = subX[i][m] + dt * subV[i][m];
1190 /* Shake the positions at t=-dt with the positions at t=0
1191 * as reference coordinates.
1195 char buf[STEPSTRSIZE];
1196 fprintf(fplog, "\nConstraining the coordinates at t0-dt (step %s)\n", gmx_step_str(step, buf));
1199 constr->apply(TRUE, FALSE, step, -1, 1.0, xRvec, savex, nullptr, box, lambda, &dvdl_dum,
1200 vRvec, nullptr, gmx::ConstraintVariable::Positions);
1202 for (i = start; i < end; i++)
1204 for (m = 0; m < DIM; m++)
1206 /* Re-reverse the velocities */
1207 subV[i][m] = -subV[i][m];