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37 * \brief Implements the loop for simulation reruns
39 * \author Pascal Merz <pascal.merz@colorado.edu>
40 * \ingroup module_mdrun
52 #include "gromacs/applied_forces/awh/awh.h"
53 #include "gromacs/commandline/filenm.h"
54 #include "gromacs/domdec/collect.h"
55 #include "gromacs/domdec/dlbtiming.h"
56 #include "gromacs/domdec/domdec.h"
57 #include "gromacs/domdec/domdec_network.h"
58 #include "gromacs/domdec/domdec_struct.h"
59 #include "gromacs/domdec/mdsetup.h"
60 #include "gromacs/domdec/partition.h"
61 #include "gromacs/essentialdynamics/edsam.h"
62 #include "gromacs/ewald/pme_load_balancing.h"
63 #include "gromacs/ewald/pme_pp.h"
64 #include "gromacs/fileio/trxio.h"
65 #include "gromacs/gmxlib/network.h"
66 #include "gromacs/gmxlib/nrnb.h"
67 #include "gromacs/gpu_utils/gpu_utils.h"
68 #include "gromacs/listed_forces/listed_forces.h"
69 #include "gromacs/math/functions.h"
70 #include "gromacs/math/utilities.h"
71 #include "gromacs/math/vec.h"
72 #include "gromacs/math/vectypes.h"
73 #include "gromacs/mdlib/checkpointhandler.h"
74 #include "gromacs/mdlib/compute_io.h"
75 #include "gromacs/mdlib/constr.h"
76 #include "gromacs/mdlib/ebin.h"
77 #include "gromacs/mdlib/enerdata_utils.h"
78 #include "gromacs/mdlib/energyoutput.h"
79 #include "gromacs/mdlib/expanded.h"
80 #include "gromacs/mdlib/force.h"
81 #include "gromacs/mdlib/force_flags.h"
82 #include "gromacs/mdlib/forcerec.h"
83 #include "gromacs/mdlib/freeenergyparameters.h"
84 #include "gromacs/mdlib/md_support.h"
85 #include "gromacs/mdlib/mdatoms.h"
86 #include "gromacs/mdlib/mdoutf.h"
87 #include "gromacs/mdlib/membed.h"
88 #include "gromacs/mdlib/resethandler.h"
89 #include "gromacs/mdlib/sighandler.h"
90 #include "gromacs/mdlib/simulationsignal.h"
91 #include "gromacs/mdlib/stat.h"
92 #include "gromacs/mdlib/stophandler.h"
93 #include "gromacs/mdlib/tgroup.h"
94 #include "gromacs/mdlib/trajectory_writing.h"
95 #include "gromacs/mdlib/update.h"
96 #include "gromacs/mdlib/vcm.h"
97 #include "gromacs/mdlib/vsite.h"
98 #include "gromacs/mdrunutility/handlerestart.h"
99 #include "gromacs/mdrunutility/multisim.h"
100 #include "gromacs/mdrunutility/printtime.h"
101 #include "gromacs/mdtypes/awh_history.h"
102 #include "gromacs/mdtypes/awh_params.h"
103 #include "gromacs/mdtypes/commrec.h"
104 #include "gromacs/mdtypes/df_history.h"
105 #include "gromacs/mdtypes/energyhistory.h"
106 #include "gromacs/mdtypes/forcebuffers.h"
107 #include "gromacs/mdtypes/forcerec.h"
108 #include "gromacs/mdtypes/group.h"
109 #include "gromacs/mdtypes/inputrec.h"
110 #include "gromacs/mdtypes/interaction_const.h"
111 #include "gromacs/mdtypes/md_enums.h"
112 #include "gromacs/mdtypes/mdatom.h"
113 #include "gromacs/mdtypes/mdrunoptions.h"
114 #include "gromacs/mdtypes/observableshistory.h"
115 #include "gromacs/mdtypes/simulation_workload.h"
116 #include "gromacs/mdtypes/state.h"
117 #include "gromacs/mimic/utilities.h"
118 #include "gromacs/pbcutil/pbc.h"
119 #include "gromacs/pulling/pull.h"
120 #include "gromacs/swap/swapcoords.h"
121 #include "gromacs/timing/wallcycle.h"
122 #include "gromacs/timing/walltime_accounting.h"
123 #include "gromacs/topology/atoms.h"
124 #include "gromacs/topology/idef.h"
125 #include "gromacs/topology/mtop_util.h"
126 #include "gromacs/topology/topology.h"
127 #include "gromacs/trajectory/trajectoryframe.h"
128 #include "gromacs/utility/basedefinitions.h"
129 #include "gromacs/utility/cstringutil.h"
130 #include "gromacs/utility/fatalerror.h"
131 #include "gromacs/utility/logger.h"
132 #include "gromacs/utility/real.h"
134 #include "legacysimulator.h"
135 #include "replicaexchange.h"
138 using gmx::SimulationSignaller;
139 using gmx::VirtualSitesHandler;
141 /*! \brief Copy the state from \p rerunFrame to \p globalState and, if requested, construct vsites
143 * \param[in] rerunFrame The trajectory frame to compute energy/forces for
144 * \param[in,out] globalState The global state container
145 * \param[in] constructVsites When true, vsite coordinates are constructed
146 * \param[in] vsite Vsite setup, can be nullptr when \p constructVsites = false
148 static void prepareRerunState(const t_trxframe& rerunFrame,
149 t_state* globalState,
150 bool constructVsites,
151 const VirtualSitesHandler* vsite)
153 auto x = makeArrayRef(globalState->x);
154 auto rerunX = arrayRefFromArray(reinterpret_cast<gmx::RVec*>(rerunFrame.x), globalState->natoms);
155 std::copy(rerunX.begin(), rerunX.end(), x.begin());
156 copy_mat(rerunFrame.box, globalState->box);
160 GMX_ASSERT(vsite, "Need valid vsite for constructing vsites");
162 vsite->construct(globalState->x, globalState->v, globalState->box, gmx::VSiteOperation::PositionsAndVelocities);
166 void gmx::LegacySimulator::do_rerun()
168 // TODO Historically, the EM and MD "integrators" used different
169 // names for the t_inputrec *parameter, but these must have the
170 // same name, now that it's a member of a struct. We use this ir
171 // alias to avoid a large ripple of nearly useless changes.
172 // t_inputrec is being replaced by IMdpOptionsProvider, so this
173 // will go away eventually.
174 const t_inputrec* ir = inputrec;
175 int64_t step, step_rel;
177 bool isLastStep = false;
178 bool doFreeEnergyPerturbation = false;
179 unsigned int force_flags;
180 tensor force_vir, shake_vir, total_vir, pres;
181 t_trxstatus* status = nullptr;
184 gmx_localtop_t top(top_global.ffparams);
186 gmx_global_stat_t gstat;
187 gmx_shellfc_t* shellfc;
191 SimulationSignals signals;
192 // Most global communnication stages don't propagate mdrun
193 // signals, and will use this object to achieve that.
194 SimulationSignaller nullSignaller(nullptr, nullptr, nullptr, false, false);
199 "Note that it is planned that the command gmx mdrun -rerun will "
200 "be available in a different form in a future version of GROMACS, "
201 "e.g. gmx rerun -f.");
203 if (ir->efep != FreeEnergyPerturbationType::No
204 && (mdAtoms->mdatoms()->nMassPerturbed > 0 || (constr && constr->havePerturbedConstraints())))
207 "Perturbed masses or constraints are not supported by rerun. "
208 "Either make a .tpr without mass and constraint perturbation, "
209 "or use GROMACS 2018.4, 2018.5 or later 2018 version.");
213 gmx_fatal(FARGS, "Expanded ensemble not supported by rerun.");
217 gmx_fatal(FARGS, "Simulated tempering not supported by rerun.");
221 gmx_fatal(FARGS, "AWH not supported by rerun.");
223 if (replExParams.exchangeInterval > 0)
225 gmx_fatal(FARGS, "Replica exchange not supported by rerun.");
227 if (opt2bSet("-ei", nfile, fnm) || observablesHistory->edsamHistory != nullptr)
229 gmx_fatal(FARGS, "Essential dynamics not supported by rerun.");
233 gmx_fatal(FARGS, "Interactive MD not supported by rerun.");
237 gmx_fatal(FARGS, "Multiple simulations not supported by rerun.");
239 if (std::any_of(ir->opts.annealing, ir->opts.annealing + ir->opts.ngtc, [](SimulatedAnnealing i) {
240 return i != SimulatedAnnealing::No;
243 gmx_fatal(FARGS, "Simulated annealing not supported by rerun.");
246 /* Rerun can't work if an output file name is the same as the input file name.
247 * If this is the case, the user will get an error telling them what the issue is.
249 if (strcmp(opt2fn("-rerun", nfile, fnm), opt2fn("-o", nfile, fnm)) == 0
250 || strcmp(opt2fn("-rerun", nfile, fnm), opt2fn("-x", nfile, fnm)) == 0)
253 "When using mdrun -rerun, the name of the input trajectory file "
254 "%s cannot be identical to the name of an output file (whether "
255 "given explicitly with -o or -x, or by default)",
256 opt2fn("-rerun", nfile, fnm));
259 /* Settings for rerun */
261 // TODO: Avoid changing inputrec (#3854)
262 auto* nonConstInputrec = const_cast<t_inputrec*>(inputrec);
263 nonConstInputrec->nstlist = 1;
264 nonConstInputrec->nstcalcenergy = 1;
265 nonConstInputrec->nstxout_compressed = 0;
267 int nstglobalcomm = 1;
268 const bool bNS = true;
270 const SimulationGroups* groups = &top_global.groups;
271 if (ir->eI == IntegrationAlgorithm::Mimic)
273 auto nonConstGlobalTopology = const_cast<gmx_mtop_t*>(&top_global);
274 nonConstGlobalTopology->intermolecularExclusionGroup = genQmmmIndices(top_global);
276 int* fep_state = MASTER(cr) ? &state_global->fep_state : nullptr;
277 gmx::ArrayRef<real> lambda = MASTER(cr) ? state_global->lambda : gmx::ArrayRef<real>();
278 initialize_lambdas(fplog,
282 ir->simtempvals->temperatures,
283 gmx::arrayRefFromArray(ir->opts.ref_t, ir->opts.ngtc),
287 const bool simulationsShareState = false;
288 gmx_mdoutf* outf = init_mdoutf(fplog,
299 StartingBehavior::NewSimulation,
300 simulationsShareState,
302 gmx::EnergyOutput energyOutput(mdoutf_get_fp_ene(outf),
306 mdoutf_get_fp_dhdl(outf),
308 StartingBehavior::NewSimulation,
309 simulationsShareState,
312 gstat = global_stat_init(ir);
314 /* Check for polarizable models and flexible constraints */
315 shellfc = init_shell_flexcon(fplog,
317 constr ? constr->numFlexibleConstraints() : 0,
320 runScheduleWork->simulationWork.useGpuPme);
323 double io = compute_io(ir, top_global.natoms, *groups, energyOutput.numEnergyTerms(), 1);
324 if ((io > 2000) && MASTER(cr))
326 fprintf(stderr, "\nWARNING: This run will generate roughly %.0f Mb of data\n\n", io);
330 // Local state only becomes valid now.
331 std::unique_ptr<t_state> stateInstance;
334 if (DOMAINDECOMP(cr))
336 stateInstance = std::make_unique<t_state>();
337 state = stateInstance.get();
338 dd_init_local_state(*cr->dd, state_global, state);
340 /* Distribute the charge groups over the nodes from the master node */
341 dd_partition_system(fplog,
365 state_change_natoms(state_global, state_global->natoms);
366 /* Copy the pointer to the global state */
367 state = state_global;
369 mdAlgorithmsSetupAtomData(cr, *ir, top_global, &top, fr, &f, mdAtoms, constr, vsite, shellfc);
372 auto mdatoms = mdAtoms->mdatoms();
374 // NOTE: The global state is no longer used at this point.
375 // But state_global is still used as temporary storage space for writing
376 // the global state to file and potentially for replica exchange.
377 // (Global topology should persist.)
379 update_mdatoms(mdatoms, state->lambda[FreeEnergyPerturbationCouplingType::Mass]);
381 if (ir->efep != FreeEnergyPerturbationType::No && ir->fepvals->nstdhdl != 0)
383 doFreeEnergyPerturbation = true;
387 int cglo_flags = CGLO_GSTAT;
388 if (DOMAINDECOMP(cr) && shouldCheckNumberOfBondedInteractions(*cr->dd))
390 cglo_flags |= CGLO_CHECK_NUMBER_OF_BONDED_INTERACTIONS;
392 bool bSumEkinhOld = false;
393 t_vcm* vcm = nullptr;
394 compute_globals(gstat,
399 makeConstArrayRef(state->x),
400 makeConstArrayRef(state->v),
411 gmx::ArrayRef<real>{},
416 if (DOMAINDECOMP(cr))
418 checkNumberOfBondedInteractions(
419 mdlog, cr, top_global, &top, makeConstArrayRef(state->x), state->box);
426 "starting md rerun '%s', reading coordinates from"
427 " input trajectory '%s'\n\n",
429 opt2fn("-rerun", nfile, fnm));
430 if (mdrunOptions.verbose)
433 "Calculated time to finish depends on nsteps from "
434 "run input file,\nwhich may not correspond to the time "
435 "needed to process input trajectory.\n\n");
437 fprintf(fplog, "\n");
440 walltime_accounting_start_time(walltime_accounting);
441 wallcycle_start(wcycle, WallCycleCounter::Run);
442 print_start(fplog, cr, walltime_accounting, "mdrun");
444 /***********************************************************
448 ************************************************************/
454 .appendText("Simulations has constraints. Rerun does not recalculate constraints.");
460 isLastStep = !read_first_frame(oenv, &status, opt2fn("-rerun", nfile, fnm), &rerun_fr, TRX_NEED_X);
461 if (rerun_fr.natoms != top_global.natoms)
464 "Number of atoms in trajectory (%d) does not match the "
465 "run input file (%d)\n",
470 if (ir->pbcType != PbcType::No)
475 "Rerun trajectory frame step %" PRId64
477 "does not contain a box, while pbc is used",
481 if (max_cutoff2(ir->pbcType, rerun_fr.box) < gmx::square(fr->rlist))
484 "Rerun trajectory frame step %" PRId64
486 "has too small box dimensions",
496 "Rerun does not report kinetic energy, total energy, temperature, virial and "
501 rerun_parallel_comm(cr, &rerun_fr, &isLastStep);
504 if (ir->pbcType != PbcType::No)
506 /* Set the shift vectors.
507 * Necessary here when have a static box different from the tpr box.
509 calc_shifts(rerun_fr.box, fr->shift_vec);
512 step = ir->init_step;
515 auto stopHandler = stopHandlerBuilder->getStopHandlerMD(
516 compat::not_null<SimulationSignal*>(&signals[eglsSTOPCOND]),
520 mdrunOptions.reproducible,
522 mdrunOptions.maximumHoursToRun,
527 walltime_accounting);
529 // we don't do counter resetting in rerun - finish will always be valid
530 walltime_accounting_set_valid_finish(walltime_accounting);
532 const DDBalanceRegionHandler ddBalanceRegionHandler(cr);
534 /* and stop now if we should */
535 isLastStep = (isLastStep || (ir->nsteps >= 0 && step_rel > ir->nsteps));
538 wallcycle_start(wcycle, WallCycleCounter::Step);
542 step = rerun_fr.step;
543 step_rel = step - ir->init_step;
554 if (ir->efep != FreeEnergyPerturbationType::No && MASTER(cr))
556 if (rerun_fr.bLambda)
558 ir->fepvals->init_lambda = rerun_fr.lambda;
562 if (rerun_fr.bFepState)
564 state->fep_state = rerun_fr.fep_state;
568 state_global->lambda = currentLambdas(step, *(ir->fepvals), state->fep_state);
573 const bool constructVsites = ((vsite != nullptr) && mdrunOptions.rerunConstructVsites);
574 if (constructVsites && DOMAINDECOMP(cr))
577 "Vsite recalculation with -rerun is not implemented with domain "
579 "use a single rank");
581 prepareRerunState(rerun_fr, state_global, constructVsites, vsite);
584 isLastStep = isLastStep || stopHandler->stoppingAfterCurrentStep(bNS);
586 if (DOMAINDECOMP(cr))
588 /* Repartition the domain decomposition */
589 const bool bMasterState = true;
590 dd_partition_system(fplog,
610 mdrunOptions.verbose);
615 EnergyOutput::printHeader(fplog, step, t); /* can we improve the information printed here? */
618 if (ir->efep != FreeEnergyPerturbationType::No)
620 update_mdatoms(mdatoms, state->lambda[FreeEnergyPerturbationCouplingType::Mass]);
623 force_flags = (GMX_FORCE_STATECHANGED | GMX_FORCE_DYNAMICBOX | GMX_FORCE_ALLFORCES
624 | GMX_FORCE_VIRIAL | // TODO: Get rid of this once #2649 and #3400 are solved
625 GMX_FORCE_ENERGY | (doFreeEnergyPerturbation ? GMX_FORCE_DHDL : 0));
629 /* Now is the time to relax the shells */
630 relax_shell_flexcon(fplog,
633 mdrunOptions.verbose,
645 state->x.arrayRefWithPadding(),
646 state->v.arrayRefWithPadding(),
661 ddBalanceRegionHandler);
665 /* The coordinates (x) are shifted (to get whole molecules)
667 * This is parallellized as well, and does communication too.
668 * Check comments in sim_util.c
671 gmx_edsam* ed = nullptr;
685 state->x.arrayRefWithPadding(),
698 GMX_FORCE_NS | force_flags,
699 ddBalanceRegionHandler);
702 /* Now we have the energies and forces corresponding to the
703 * coordinates at time t.
706 const bool isCheckpointingStep = false;
707 const bool doRerun = true;
708 const bool bSumEkinhOld = false;
709 do_md_trajectory_writing(fplog,
729 mdrunOptions.writeConfout,
733 stopHandler->setSignal();
736 const bool doInterSimSignal = false;
737 const bool doIntraSimSignal = true;
738 bool bSumEkinhOld = false;
739 t_vcm* vcm = nullptr;
740 SimulationSignaller signaller(&signals, cr, ms, doInterSimSignal, doIntraSimSignal);
742 int cglo_flags = CGLO_GSTAT | CGLO_ENERGY;
743 if (DOMAINDECOMP(cr) && shouldCheckNumberOfBondedInteractions(*cr->dd))
745 cglo_flags |= CGLO_CHECK_NUMBER_OF_BONDED_INTERACTIONS;
747 compute_globals(gstat,
752 makeConstArrayRef(state->x),
753 makeConstArrayRef(state->v),
764 constr != nullptr ? constr->rmsdData() : gmx::ArrayRef<real>{},
769 if (DOMAINDECOMP(cr))
771 checkNumberOfBondedInteractions(
772 mdlog, cr, top_global, &top, makeConstArrayRef(state->x), state->box);
776 /* Note: this is OK, but there are some numerical precision issues with using the convergence of
777 the virial that should probably be addressed eventually. state->veta has better properies,
778 but what we actually need entering the new cycle is the new shake_vir value. Ideally, we could
779 generate the new shake_vir, but test the veta value for convergence. This will take some thought. */
784 const bool bCalcEnerStep = true;
785 energyOutput.addDataAtEnergyStep(doFreeEnergyPerturbation,
791 ir->expandedvals.get(),
793 PTCouplingArrays({ state->boxv,
794 state->nosehoover_xi,
795 state->nosehoover_vxi,
797 state->nhpres_vxi }),
807 const bool do_ene = true;
808 const bool do_log = true;
810 const bool do_dr = ir->nstdisreout != 0;
811 const bool do_or = ir->nstorireout != 0;
813 EnergyOutput::printAnnealingTemperatures(do_log ? fplog : nullptr, groups, &(ir->opts));
814 energyOutput.printStepToEnergyFile(mdoutf_get_fp_ene(outf),
818 do_log ? fplog : nullptr,
824 if (do_per_step(step, ir->nstlog))
826 if (fflush(fplog) != 0)
828 gmx_fatal(FARGS, "Cannot flush logfile - maybe you are out of disk space?");
833 /* Print the remaining wall clock time for the run */
834 if (isMasterSimMasterRank(ms, MASTER(cr)) && (mdrunOptions.verbose || gmx_got_usr_signal()))
838 fprintf(stderr, "\n");
840 print_time(stderr, walltime_accounting, step, ir, cr);
843 /* Ion/water position swapping.
844 * Not done in last step since trajectory writing happens before this call
845 * in the MD loop and exchanges would be lost anyway. */
846 if ((ir->eSwapCoords != SwapType::No) && (step > 0) && !isLastStep
847 && do_per_step(step, ir->swap->nstswap))
849 const bool doRerun = true;
858 MASTER(cr) && mdrunOptions.verbose,
864 /* read next frame from input trajectory */
865 isLastStep = !read_next_frame(oenv, status, &rerun_fr);
870 rerun_parallel_comm(cr, &rerun_fr, &isLastStep);
873 cycles = wallcycle_stop(wcycle, WallCycleCounter::Step);
874 if (DOMAINDECOMP(cr) && wcycle)
876 dd_cycles_add(cr->dd, cycles, ddCyclStep);
881 /* increase the MD step number */
886 /* End of main MD loop */
888 /* Closing TNG files can include compressing data. Therefore it is good to do that
889 * before stopping the time measurements. */
890 mdoutf_tng_close(outf);
892 /* Stop measuring walltime */
893 walltime_accounting_end_time(walltime_accounting);
900 if (!thisRankHasDuty(cr, DUTY_PME))
902 /* Tell the PME only node to finish */
903 gmx_pme_send_finish(cr);
908 done_shellfc(fplog, shellfc, step_rel);
910 walltime_accounting_set_nsteps_done(walltime_accounting, step_rel);