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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/exceptions.h"
80 #include "gromacs/utility/fatalerror.h"
81 #include "gromacs/utility/gmxassert.h"
82 #include "gromacs/utility/listoflists.h"
83 #include "gromacs/utility/pleasecite.h"
84 #include "gromacs/utility/txtdump.h"
89 /* \brief Impl class for Constraints
91 * \todo Members like md, idef are valid only for the lifetime of a
92 * domain, which would be good to make clearer in the structure of the
93 * code. It should not be possible to call apply() if setConstraints()
94 * has not been called. For example, this could be achieved if
95 * setConstraints returned a valid object with such a method. That
96 * still requires that we manage the lifetime of that object
97 * correctly, however. */
98 class Constraints::Impl
101 Impl(const gmx_mtop_t& mtop_p,
102 const t_inputrec& ir_p,
105 const t_mdatoms& md_p,
106 const t_commrec* cr_p,
107 const gmx_multisim_t* ms,
109 gmx_wallcycle* wcycle_p,
110 bool pbcHandlingRequired,
114 void setConstraints(gmx_localtop_t* top, const t_mdatoms& md);
115 bool apply(bool bLog,
120 ArrayRefWithPadding<RVec> x,
121 ArrayRefWithPadding<RVec> xprime,
122 ArrayRef<RVec> min_proj,
126 ArrayRefWithPadding<RVec> v,
128 ConstraintVariable econq);
129 //! The total number of constraints.
131 //! The number of flexible constraints.
133 //! A list of atoms to constraints for each moleculetype.
134 std::vector<ListOfLists<int>> at2con_mt;
135 //! A list of atoms to settles for each moleculetype
136 std::vector<std::vector<int>> at2settle_mt;
138 Lincs* lincsd = nullptr; // TODO this should become a unique_ptr
140 std::unique_ptr<shakedata> shaked;
142 settledata* settled = nullptr;
143 //! The maximum number of warnings.
145 //! The number of warnings for LINCS.
146 int warncount_lincs = 0;
147 //! The number of warnings for SETTLE.
148 int warncount_settle = 0;
149 //! The essential dynamics data.
150 gmx_edsam* ed = nullptr;
152 //! Thread-local virial contribution.
153 tensor* vir_r_m_dr_th = { nullptr };
154 //! Did a settle error occur?
155 bool* bSettleErrorHasOccurred = nullptr;
157 //! Pointer to the global topology - only used for printing warnings.
158 const gmx_mtop_t& mtop;
159 //! Parameters for the interactions in this domain.
160 const InteractionDefinitions* idef = nullptr;
161 //! Data about atoms in this domain.
163 //! Whether we need to do pbc for handling bonds.
164 bool pbcHandlingRequired_ = false;
168 //! Communication support.
169 const t_commrec* cr = nullptr;
170 //! Multi-sim support.
171 const gmx_multisim_t* ms = nullptr;
172 //! Pulling code object, if any.
173 pull_t* pull_work = nullptr;
174 /*!\brief Input options.
176 * \todo Replace with IMdpOptions */
177 const t_inputrec& ir;
178 //! Flop counting support.
179 t_nrnb* nrnb = nullptr;
180 //! Tracks wallcycle usage.
181 gmx_wallcycle* wcycle;
184 Constraints::~Constraints() = default;
186 int Constraints::numFlexibleConstraints() const
188 return impl_->nflexcon;
191 bool Constraints::havePerturbedConstraints() const
193 const gmx_ffparams_t& ffparams = impl_->mtop.ffparams;
195 for (size_t i = 0; i < ffparams.functype.size(); i++)
197 if ((ffparams.functype[i] == F_CONSTR || ffparams.functype[i] == F_CONSTRNC)
198 && ffparams.iparams[i].constr.dA != ffparams.iparams[i].constr.dB)
207 //! Clears constraint quantities for atoms in nonlocal region.
208 static void clear_constraint_quantity_nonlocal(gmx_domdec_t* dd, ArrayRef<RVec> q)
210 int nonlocal_at_start, nonlocal_at_end, at;
212 dd_get_constraint_range(dd, &nonlocal_at_start, &nonlocal_at_end);
214 for (at = nonlocal_at_start; at < nonlocal_at_end; at++)
220 void too_many_constraint_warnings(int eConstrAlg, int warncount)
224 "Too many %s warnings (%d)\n"
225 "If you know what you are doing you can %s"
226 "set the environment variable GMX_MAXCONSTRWARN to -1,\n"
227 "but normally it is better to fix the problem",
228 (eConstrAlg == econtLINCS) ? "LINCS" : "SETTLE", warncount,
229 (eConstrAlg == econtLINCS) ? "adjust the lincs warning threshold in your mdp file\nor " : "\n");
232 //! Writes out coordinates.
233 static void write_constr_pdb(const char* fn,
235 const gmx_mtop_t& mtop,
239 ArrayRef<const RVec> x,
244 int dd_ac0 = 0, dd_ac1 = 0, i, ii, resnr;
246 const char * anm, *resnm;
249 if (DOMAINDECOMP(cr))
252 dd_get_constraint_range(dd, &dd_ac0, &dd_ac1);
259 sprintf(fname, "%s_n%d.pdb", fn, cr->sim_nodeid);
263 sprintf(fname, "%s.pdb", fn);
266 out = gmx_fio_fopen(fname, "w");
268 fprintf(out, "TITLE %s\n", title);
269 gmx_write_pdb_box(out, PbcType::Unset, box);
271 for (i = start; i < start + homenr; i++)
275 if (i >= dd_numHomeAtoms(*dd) && i < dd_ac0)
279 ii = dd->globalAtomIndices[i];
285 mtopGetAtomAndResidueName(mtop, ii, &molb, &anm, &resnr, &resnm, nullptr);
286 gmx_fprintf_pdb_atomline(out, epdbATOM, ii + 1, anm, ' ', resnm, ' ', resnr, ' ',
287 10 * x[i][XX], 10 * x[i][YY], 10 * x[i][ZZ], 1.0, 0.0, "");
289 fprintf(out, "TER\n");
294 //! Writes out domain contents to help diagnose crashes.
295 static void dump_confs(FILE* log,
297 const gmx_mtop_t& mtop,
301 ArrayRef<const RVec> x,
302 ArrayRef<const RVec> xprime,
305 char buf[STRLEN], buf2[22];
307 char* env = getenv("GMX_SUPPRESS_DUMP");
313 sprintf(buf, "step%sb", gmx_step_str(step, buf2));
314 write_constr_pdb(buf, "initial coordinates", mtop, start, homenr, cr, x, box);
315 sprintf(buf, "step%sc", gmx_step_str(step, buf2));
316 write_constr_pdb(buf, "coordinates after constraining", mtop, start, homenr, cr, xprime, box);
319 fprintf(log, "Wrote pdb files with previous and current coordinates\n");
321 fprintf(stderr, "Wrote pdb files with previous and current coordinates\n");
324 bool Constraints::apply(bool bLog,
329 ArrayRefWithPadding<RVec> x,
330 ArrayRefWithPadding<RVec> xprime,
331 ArrayRef<RVec> min_proj,
335 ArrayRefWithPadding<RVec> v,
337 ConstraintVariable econq)
339 return impl_->apply(bLog, bEner, step, delta_step, step_scaling, std::move(x), std::move(xprime),
340 min_proj, box, lambda, dvdlambda, std::move(v), vir, econq);
343 bool Constraints::Impl::apply(bool bLog,
348 ArrayRefWithPadding<RVec> x,
349 ArrayRefWithPadding<RVec> xprime,
350 ArrayRef<RVec> min_proj,
354 ArrayRefWithPadding<RVec> v,
356 ConstraintVariable econq)
362 real invdt, vir_fac = 0, t;
364 t_pbc pbc, *pbc_null;
368 wallcycle_start(wcycle, ewcCONSTR);
370 if (econq == ConstraintVariable::ForceDispl && !EI_ENERGY_MINIMIZATION(ir.eI))
373 "constrain called for forces displacements while not doing energy minimization, "
374 "can not do this while the LINCS and SETTLE constraint connection matrices are "
384 scaled_delta_t = step_scaling * ir.delta_t;
386 /* Prepare time step for use in constraint implementations, and
387 avoid generating inf when ir.delta_t = 0. */
394 invdt = 1.0 / scaled_delta_t;
397 if (ir.efep != efepNO && EI_DYNAMICS(ir.eI))
399 /* Set the constraint lengths for the step at which this configuration
400 * is meant to be. The invmasses should not be changed.
402 lambda += delta_step * ir.fepvals->delta_lambda;
407 clear_mat(vir_r_m_dr);
409 const InteractionList& settle = idef->il[F_SETTLE];
410 nsettle = settle.size() / (1 + NRAL(F_SETTLE));
414 nth = gmx_omp_nthreads_get(emntSETTLE);
421 /* We do not need full pbc when constraints do not cross update groups
422 * i.e. when dd->constraint_comm==NULL.
423 * Note that PBC for constraints is different from PBC for bondeds.
424 * For constraints there is both forward and backward communication.
426 if (ir.pbcType != PbcType::No && (cr->dd || pbcHandlingRequired_)
427 && !(cr->dd && cr->dd->constraint_comm == nullptr))
429 /* With pbc=screw the screw has been changed to a shift
430 * by the constraint coordinate communication routine,
431 * so that here we can use normal pbc.
433 pbc_null = set_pbc_dd(&pbc, ir.pbcType, DOMAINDECOMP(cr) ? cr->dd->numCells : nullptr, FALSE, box);
440 /* Communicate the coordinates required for the non-local constraints
441 * for LINCS and/or SETTLE.
445 dd_move_x_constraints(cr->dd, box, x.unpaddedArrayRef(), xprime.unpaddedArrayRef(),
446 econq == ConstraintVariable::Positions);
450 /* We need to initialize the non-local components of v.
451 * We never actually use these values, but we do increment them,
452 * so we should avoid uninitialized variables and overflows.
454 clear_constraint_quantity_nonlocal(cr->dd, v.unpaddedArrayRef());
458 if (lincsd != nullptr)
460 bOK = constrain_lincs(bLog || bEner, ir, step, lincsd, md, cr, ms, x, xprime, min_proj, box,
461 pbc_null, lambda, dvdlambda, invdt, v.unpaddedArrayRef(),
462 vir != nullptr, vir_r_m_dr, econq, nrnb, maxwarn, &warncount_lincs);
463 if (!bOK && maxwarn < INT_MAX)
467 fprintf(log, "Constraint error in algorithm %s at step %s\n",
468 econstr_names[econtLINCS], gmx_step_str(step, buf));
474 if (shaked != nullptr)
476 bOK = constrain_shake(log, shaked.get(), md.invmass, *idef, ir, x.unpaddedArrayRef(),
477 xprime.unpaddedArrayRef(), min_proj, pbc_null, nrnb, lambda,
478 dvdlambda, invdt, v.unpaddedArrayRef(), vir != nullptr, vir_r_m_dr,
479 maxwarn < INT_MAX, econq);
481 if (!bOK && maxwarn < INT_MAX)
485 fprintf(log, "Constraint error in algorithm %s at step %s\n",
486 econstr_names[econtSHAKE], gmx_step_str(step, buf));
494 bool bSettleErrorHasOccurred0 = false;
498 case ConstraintVariable::Positions:
499 #pragma omp parallel for num_threads(nth) schedule(static)
500 for (int th = 0; th < nth; th++)
506 clear_mat(vir_r_m_dr_th[th]);
509 csettle(settled, nth, th, pbc_null, x, xprime, invdt, v, vir != nullptr,
510 th == 0 ? vir_r_m_dr : vir_r_m_dr_th[th],
511 th == 0 ? &bSettleErrorHasOccurred0 : &bSettleErrorHasOccurred[th]);
513 GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR
515 inc_nrnb(nrnb, eNR_SETTLE, nsettle);
518 inc_nrnb(nrnb, eNR_CONSTR_V, nsettle * 3);
522 inc_nrnb(nrnb, eNR_CONSTR_VIR, nsettle * 3);
525 case ConstraintVariable::Velocities:
526 case ConstraintVariable::Derivative:
527 case ConstraintVariable::Force:
528 case ConstraintVariable::ForceDispl:
529 #pragma omp parallel for num_threads(nth) schedule(static)
530 for (int th = 0; th < nth; th++)
534 int calcvir_atom_end;
538 calcvir_atom_end = 0;
542 calcvir_atom_end = md.homenr;
547 clear_mat(vir_r_m_dr_th[th]);
550 int start_th = (nsettle * th) / nth;
551 int end_th = (nsettle * (th + 1)) / nth;
553 if (start_th >= 0 && end_th - start_th > 0)
555 settle_proj(settled, econq, end_th - start_th,
556 settle.iatoms.data() + start_th * (1 + NRAL(F_SETTLE)), pbc_null,
557 x.unpaddedArrayRef(), xprime.unpaddedArrayRef(), min_proj,
558 calcvir_atom_end, th == 0 ? vir_r_m_dr : vir_r_m_dr_th[th]);
561 GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR
563 /* This is an overestimate */
564 inc_nrnb(nrnb, eNR_SETTLE, nsettle);
566 case ConstraintVariable::Deriv_FlexCon:
567 /* Nothing to do, since the are no flexible constraints in settles */
569 default: gmx_incons("Unknown constraint quantity for settle");
574 /* Reduce the virial contributions over the threads */
575 for (int th = 1; th < nth; th++)
577 m_add(vir_r_m_dr, vir_r_m_dr_th[th], vir_r_m_dr);
581 if (econq == ConstraintVariable::Positions)
583 for (int th = 1; th < nth; th++)
585 bSettleErrorHasOccurred0 = bSettleErrorHasOccurred0 || bSettleErrorHasOccurred[th];
588 if (bSettleErrorHasOccurred0)
594 ": One or more water molecules can not be settled.\n"
595 "Check for bad contacts and/or reduce the timestep if appropriate.\n",
599 fprintf(log, "%s", buf);
601 fprintf(stderr, "%s", buf);
603 if (warncount_settle > maxwarn)
605 too_many_constraint_warnings(-1, warncount_settle);
616 /* The normal uses of constrain() pass step_scaling = 1.0.
617 * The call to constrain() for SD1 that passes step_scaling =
618 * 0.5 also passes vir = NULL, so cannot reach this
619 * assertion. This assertion should remain until someone knows
620 * that this path works for their intended purpose, and then
621 * they can use scaled_delta_t instead of ir.delta_t
623 assert(gmx_within_tol(step_scaling, 1.0, GMX_REAL_EPS));
626 case ConstraintVariable::Positions: vir_fac = 0.5 / (ir.delta_t * ir.delta_t); break;
627 case ConstraintVariable::Velocities: vir_fac = 0.5 / ir.delta_t; break;
628 case ConstraintVariable::Force:
629 case ConstraintVariable::ForceDispl: vir_fac = 0.5; break;
630 default: gmx_incons("Unsupported constraint quantity for virial");
635 vir_fac *= 2; /* only constraining over half the distance here */
637 for (int i = 0; i < DIM; i++)
639 for (int j = 0; j < DIM; j++)
641 (*vir)[i][j] = vir_fac * vir_r_m_dr[i][j];
648 dump_confs(log, step, mtop, start, homenr, cr, x.unpaddedArrayRef(),
649 xprime.unpaddedArrayRef(), box);
652 if (econq == ConstraintVariable::Positions)
654 if (ir.bPull && pull_have_constraint(pull_work))
656 if (EI_DYNAMICS(ir.eI))
658 t = ir.init_t + (step + delta_step) * ir.delta_t;
664 set_pbc(&pbc, ir.pbcType, box);
665 pull_constraint(pull_work, &md, &pbc, cr, ir.delta_t, t,
666 as_rvec_array(x.unpaddedArrayRef().data()),
667 as_rvec_array(xprime.unpaddedArrayRef().data()),
668 as_rvec_array(v.unpaddedArrayRef().data()), *vir);
670 if (ed && delta_step > 0)
672 /* apply the essential dynamics constraints here */
673 do_edsam(&ir, step, cr, as_rvec_array(xprime.unpaddedArrayRef().data()),
674 as_rvec_array(v.unpaddedArrayRef().data()), box, ed);
677 wallcycle_stop(wcycle, ewcCONSTR);
679 if (!v.empty() && md.cFREEZE)
681 /* Set the velocities of frozen dimensions to zero */
682 ArrayRef<RVec> vRef = v.unpaddedArrayRef();
684 int gmx_unused numThreads = gmx_omp_nthreads_get(emntUpdate);
686 #pragma omp parallel for num_threads(numThreads) schedule(static)
687 for (int i = 0; i < md.homenr; i++)
689 int freezeGroup = md.cFREEZE[i];
691 for (int d = 0; d < DIM; d++)
693 if (ir.opts.nFreeze[freezeGroup][d])
704 ArrayRef<real> Constraints::rmsdData() const
708 return lincs_rmsdData(impl_->lincsd);
716 real Constraints::rmsd() const
720 return lincs_rmsd(impl_->lincsd);
728 int Constraints::numConstraintsTotal()
730 return impl_->ncon_tot;
733 FlexibleConstraintTreatment flexibleConstraintTreatment(bool haveDynamicsIntegrator)
735 if (haveDynamicsIntegrator)
737 return FlexibleConstraintTreatment::Include;
741 return FlexibleConstraintTreatment::Exclude;
745 /*! \brief Returns a block struct to go from atoms to constraints
747 * The block struct will contain constraint indices with lower indices
748 * directly matching the order in F_CONSTR and higher indices matching
749 * the order in F_CONSTRNC offset by the number of constraints in F_CONSTR.
751 * \param[in] numAtoms The number of atoms to construct the list for
752 * \param[in] ilists The interaction lists, size F_NRE
753 * \param[in] iparams Interaction parameters, can be null when
754 * \p flexibleConstraintTreatment==Include
755 * \param[in] flexibleConstraintTreatment The flexible constraint treatment,
758 * \returns a block struct with all constraints for each atom
760 static ListOfLists<int> makeAtomsToConstraintsList(int numAtoms,
761 ArrayRef<const InteractionList> ilists,
762 ArrayRef<const t_iparams> iparams,
763 FlexibleConstraintTreatment flexibleConstraintTreatment)
765 GMX_ASSERT(flexibleConstraintTreatment == FlexibleConstraintTreatment::Include || !iparams.empty(),
766 "With flexible constraint detection we need valid iparams");
768 std::vector<int> count(numAtoms);
770 for (int ftype = F_CONSTR; ftype <= F_CONSTRNC; ftype++)
772 const InteractionList& ilist = ilists[ftype];
773 const int stride = 1 + NRAL(ftype);
774 for (int i = 0; i < ilist.size(); i += stride)
776 if (flexibleConstraintTreatment == FlexibleConstraintTreatment::Include
777 || !isConstraintFlexible(iparams, ilist.iatoms[i]))
779 for (int j = 1; j < 3; j++)
781 int a = ilist.iatoms[i + j];
788 std::vector<int> listRanges(numAtoms + 1);
789 for (int a = 0; a < numAtoms; a++)
791 listRanges[a + 1] = listRanges[a] + count[a];
794 std::vector<int> elements(listRanges[numAtoms]);
796 /* The F_CONSTRNC constraints have constraint numbers
797 * that continue after the last F_CONSTR constraint.
799 int numConstraints = 0;
800 for (int ftype = F_CONSTR; ftype <= F_CONSTRNC; ftype++)
802 const InteractionList& ilist = ilists[ftype];
803 const int stride = 1 + NRAL(ftype);
804 for (int i = 0; i < ilist.size(); i += stride)
806 if (flexibleConstraintTreatment == FlexibleConstraintTreatment::Include
807 || !isConstraintFlexible(iparams, ilist.iatoms[i]))
809 for (int j = 1; j < 3; j++)
811 const int a = ilist.iatoms[i + j];
812 elements[listRanges[a] + count[a]++] = numConstraints;
819 return ListOfLists<int>(std::move(listRanges), std::move(elements));
822 ListOfLists<int> make_at2con(int numAtoms,
823 ArrayRef<const InteractionList> ilist,
824 ArrayRef<const t_iparams> iparams,
825 FlexibleConstraintTreatment flexibleConstraintTreatment)
827 return makeAtomsToConstraintsList(numAtoms, ilist, iparams, flexibleConstraintTreatment);
830 ListOfLists<int> make_at2con(const gmx_moltype_t& moltype,
831 gmx::ArrayRef<const t_iparams> iparams,
832 FlexibleConstraintTreatment flexibleConstraintTreatment)
834 return makeAtomsToConstraintsList(moltype.atoms.nr, makeConstArrayRef(moltype.ilist), iparams,
835 flexibleConstraintTreatment);
838 //! Return the number of flexible constraints in the \c ilist and \c iparams.
839 int countFlexibleConstraints(ArrayRef<const InteractionList> ilist, ArrayRef<const t_iparams> iparams)
842 for (int ftype = F_CONSTR; ftype <= F_CONSTRNC; ftype++)
844 const int numIatomsPerConstraint = 3;
845 for (int i = 0; i < ilist[ftype].size(); i += numIatomsPerConstraint)
847 const int type = ilist[ftype].iatoms[i];
848 if (iparams[type].constr.dA == 0 && iparams[type].constr.dB == 0)
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(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(*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.get(), idef->il[F_CONSTR]);
899 make_shake_sblock_serial(shaked.get(), &top->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(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 = countFlexibleConstraints(mtop.moltype[molblock.type].ilist, mtop.ffparams.iparams);
990 nflexcon += molblock.nmol * count;
997 fprintf(log, "There are %d flexible constraints\n", nflexcon);
998 if (ir.fc_stepsize == 0)
1002 "WARNING: step size for flexible constraining = 0\n"
1003 " All flexible constraints will be rigid.\n"
1004 " Will try to keep all flexible constraints at their original "
1006 " but the lengths may exhibit some drift.\n\n");
1012 please_cite(log, "Hess2002");
1016 if (ir.eConstrAlg == econtLINCS)
1018 lincsd = init_lincs(log, mtop, nflexcon, at2con_mt,
1019 DOMAINDECOMP(cr) && ddHaveSplitConstraints(*cr->dd), ir.nLincsIter,
1023 if (ir.eConstrAlg == econtSHAKE)
1025 if (DOMAINDECOMP(cr) && ddHaveSplitConstraints(*cr->dd))
1028 "SHAKE is not supported with domain decomposition and constraint that "
1029 "cross domain boundaries, use LINCS");
1034 "For this system also velocities and/or forces need to be constrained, "
1035 "this can not be done with SHAKE, you should select LINCS");
1037 please_cite(log, "Ryckaert77a");
1040 please_cite(log, "Barth95a");
1043 shaked = std::make_unique<shakedata>();
1049 please_cite(log, "Miyamoto92a");
1051 settled = settle_init(mtop);
1053 /* Make an atom to settle index for use in domain decomposition */
1054 for (size_t mt = 0; mt < mtop.moltype.size(); mt++)
1056 at2settle_mt.emplace_back(
1057 make_at2settle(mtop.moltype[mt].atoms.nr, mtop.moltype[mt].ilist[F_SETTLE]));
1060 /* Allocate thread-local work arrays */
1061 int nthreads = gmx_omp_nthreads_get(emntSETTLE);
1062 if (nthreads > 1 && vir_r_m_dr_th == nullptr)
1064 snew(vir_r_m_dr_th, nthreads);
1065 snew(bSettleErrorHasOccurred, nthreads);
1070 char* env = getenv("GMX_MAXCONSTRWARN");
1074 sscanf(env, "%8d", &maxwarn);
1081 fprintf(log, "Setting the maximum number of constraint warnings to %d\n", maxwarn);
1085 fprintf(stderr, "Setting the maximum number of constraint warnings to %d\n", maxwarn);
1088 warncount_lincs = 0;
1089 warncount_settle = 0;
1092 Constraints::Impl::~Impl()
1094 if (bSettleErrorHasOccurred != nullptr)
1096 sfree(bSettleErrorHasOccurred);
1098 if (vir_r_m_dr_th != nullptr)
1100 sfree(vir_r_m_dr_th);
1102 if (settled != nullptr)
1104 settle_free(settled);
1109 void Constraints::saveEdsamPointer(gmx_edsam* ed)
1114 ArrayRef<const ListOfLists<int>> Constraints::atom2constraints_moltype() const
1116 return impl_->at2con_mt;
1119 ArrayRef<const std::vector<int>> Constraints::atom2settle_moltype() const
1121 return impl_->at2settle_mt;
1124 void do_constrain_first(FILE* fplog,
1125 gmx::Constraints* constr,
1126 const t_inputrec* ir,
1127 const t_mdatoms* md,
1129 ArrayRefWithPadding<RVec> x,
1130 ArrayRefWithPadding<RVec> v,
1134 int i, m, start, end;
1136 real dt = ir->delta_t;
1139 PaddedVector<RVec> savex(natoms);
1146 fprintf(debug, "vcm: start=%d, homenr=%d, end=%d\n", start, md->homenr, end);
1148 /* Do a first constrain to reset particles... */
1149 step = ir->init_step;
1152 char buf[STEPSTRSIZE];
1153 fprintf(fplog, "\nConstraining the starting coordinates (step %s)\n", gmx_step_str(step, buf));
1157 /* constrain the current position */
1158 constr->apply(TRUE, FALSE, step, 0, 1.0, x, x, {}, box, lambda, &dvdl_dum, {}, nullptr,
1159 gmx::ConstraintVariable::Positions);
1162 /* constrain the inital velocity, and save it */
1163 /* also may be useful if we need the ekin from the halfstep for velocity verlet */
1164 constr->apply(TRUE, FALSE, step, 0, 1.0, x, v, v.unpaddedArrayRef(), box, lambda, &dvdl_dum,
1165 {}, nullptr, gmx::ConstraintVariable::Velocities);
1167 /* constrain the inital velocities at t-dt/2 */
1168 if (EI_STATE_VELOCITY(ir->eI) && ir->eI != eiVV)
1170 auto subX = x.paddedArrayRef().subArray(start, end);
1171 auto subV = v.paddedArrayRef().subArray(start, end);
1172 for (i = start; (i < end); i++)
1174 for (m = 0; (m < DIM); m++)
1176 /* Reverse the velocity */
1177 subV[i][m] = -subV[i][m];
1178 /* Store the position at t-dt in buf */
1179 savex[i][m] = subX[i][m] + dt * subV[i][m];
1182 /* Shake the positions at t=-dt with the positions at t=0
1183 * as reference coordinates.
1187 char buf[STEPSTRSIZE];
1188 fprintf(fplog, "\nConstraining the coordinates at t0-dt (step %s)\n", gmx_step_str(step, buf));
1191 constr->apply(TRUE, FALSE, step, -1, 1.0, x, savex.arrayRefWithPadding(), {}, box, lambda,
1192 &dvdl_dum, v, nullptr, gmx::ConstraintVariable::Positions);
1194 for (i = start; i < end; i++)
1196 for (m = 0; m < DIM; m++)
1198 /* Re-reverse the velocities */
1199 subV[i][m] = -subV[i][m];