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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/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/manage_threading.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/md_support.h"
84 #include "gromacs/mdlib/mdatoms.h"
85 #include "gromacs/mdlib/mdoutf.h"
86 #include "gromacs/mdlib/membed.h"
87 #include "gromacs/mdlib/resethandler.h"
88 #include "gromacs/mdlib/sighandler.h"
89 #include "gromacs/mdlib/simulationsignal.h"
90 #include "gromacs/mdlib/stat.h"
91 #include "gromacs/mdlib/stophandler.h"
92 #include "gromacs/mdlib/tgroup.h"
93 #include "gromacs/mdlib/trajectory_writing.h"
94 #include "gromacs/mdlib/update.h"
95 #include "gromacs/mdlib/vcm.h"
96 #include "gromacs/mdlib/vsite.h"
97 #include "gromacs/mdrunutility/handlerestart.h"
98 #include "gromacs/mdrunutility/multisim.h"
99 #include "gromacs/mdrunutility/printtime.h"
100 #include "gromacs/mdtypes/awh_history.h"
101 #include "gromacs/mdtypes/awh_params.h"
102 #include "gromacs/mdtypes/commrec.h"
103 #include "gromacs/mdtypes/df_history.h"
104 #include "gromacs/mdtypes/energyhistory.h"
105 #include "gromacs/mdtypes/fcdata.h"
106 #include "gromacs/mdtypes/forcerec.h"
107 #include "gromacs/mdtypes/group.h"
108 #include "gromacs/mdtypes/inputrec.h"
109 #include "gromacs/mdtypes/interaction_const.h"
110 #include "gromacs/mdtypes/md_enums.h"
111 #include "gromacs/mdtypes/mdatom.h"
112 #include "gromacs/mdtypes/mdrunoptions.h"
113 #include "gromacs/mdtypes/observableshistory.h"
114 #include "gromacs/mdtypes/state.h"
115 #include "gromacs/mimic/utilities.h"
116 #include "gromacs/pbcutil/pbc.h"
117 #include "gromacs/pulling/pull.h"
118 #include "gromacs/swap/swapcoords.h"
119 #include "gromacs/timing/wallcycle.h"
120 #include "gromacs/timing/walltime_accounting.h"
121 #include "gromacs/topology/atoms.h"
122 #include "gromacs/topology/idef.h"
123 #include "gromacs/topology/mtop_util.h"
124 #include "gromacs/topology/topology.h"
125 #include "gromacs/trajectory/trajectoryframe.h"
126 #include "gromacs/utility/basedefinitions.h"
127 #include "gromacs/utility/cstringutil.h"
128 #include "gromacs/utility/fatalerror.h"
129 #include "gromacs/utility/logger.h"
130 #include "gromacs/utility/real.h"
131 #include "gromacs/utility/smalloc.h"
133 #include "legacysimulator.h"
134 #include "replicaexchange.h"
137 using gmx::SimulationSignaller;
139 /*! \brief Copy the state from \p rerunFrame to \p globalState and, if requested, construct vsites
141 * \param[in] rerunFrame The trajectory frame to compute energy/forces for
142 * \param[in,out] globalState The global state container
143 * \param[in] constructVsites When true, vsite coordinates are constructed
144 * \param[in] vsite Vsite setup, can be nullptr when \p constructVsites = false
145 * \param[in] idef Topology parameters, used for constructing vsites
146 * \param[in] timeStep Time step, used for constructing vsites
147 * \param[in] forceRec Force record, used for constructing vsites
149 static void prepareRerunState(const t_trxframe& rerunFrame,
150 t_state* globalState,
151 bool constructVsites,
152 const gmx_vsite_t* vsite,
153 const InteractionDefinitions& idef,
155 const t_forcerec& forceRec)
157 auto x = makeArrayRef(globalState->x);
158 auto rerunX = arrayRefFromArray(reinterpret_cast<gmx::RVec*>(rerunFrame.x), globalState->natoms);
159 std::copy(rerunX.begin(), rerunX.end(), x.begin());
160 copy_mat(rerunFrame.box, globalState->box);
164 GMX_ASSERT(vsite, "Need valid vsite for constructing vsites");
166 construct_vsites(vsite, globalState->x.rvec_array(), timeStep, globalState->v.rvec_array(),
167 idef.iparams, idef.il, forceRec.pbcType, forceRec.bMolPBC, nullptr,
172 void gmx::LegacySimulator::do_rerun()
174 // TODO Historically, the EM and MD "integrators" used different
175 // names for the t_inputrec *parameter, but these must have the
176 // same name, now that it's a member of a struct. We use this ir
177 // alias to avoid a large ripple of nearly useless changes.
178 // t_inputrec is being replaced by IMdpOptionsProvider, so this
179 // will go away eventually.
180 t_inputrec* ir = inputrec;
181 int64_t step, step_rel;
182 double t, lam0[efptNR];
183 bool isLastStep = false;
184 bool doFreeEnergyPerturbation = false;
185 unsigned int force_flags;
186 tensor force_vir, shake_vir, total_vir, pres;
187 t_trxstatus* status = nullptr;
190 gmx_localtop_t top(top_global->ffparams);
191 PaddedHostVector<gmx::RVec> f{};
192 gmx_global_stat_t gstat;
193 gmx_shellfc_t* shellfc;
197 /* Domain decomposition could incorrectly miss a bonded
198 interaction, but checking for that requires a global
199 communication stage, which does not otherwise happen in DD
200 code. So we do that alongside the first global energy reduction
201 after a new DD is made. These variables handle whether the
202 check happens, and the result it returns. */
203 bool shouldCheckNumberOfBondedInteractions = false;
204 int totalNumberOfBondedInteractions = -1;
206 SimulationSignals signals;
207 // Most global communnication stages don't propagate mdrun
208 // signals, and will use this object to achieve that.
209 SimulationSignaller nullSignaller(nullptr, nullptr, nullptr, false, false);
214 "Note that it is planned that the command gmx mdrun -rerun will "
215 "be available in a different form in a future version of GROMACS, "
216 "e.g. gmx rerun -f.");
218 if (ir->efep != efepNO
219 && (mdAtoms->mdatoms()->nMassPerturbed > 0 || (constr && constr->havePerturbedConstraints())))
222 "Perturbed masses or constraints are not supported by rerun. "
223 "Either make a .tpr without mass and constraint perturbation, "
224 "or use GROMACS 2018.4, 2018.5 or later 2018 version.");
228 gmx_fatal(FARGS, "Expanded ensemble not supported by rerun.");
232 gmx_fatal(FARGS, "Simulated tempering not supported by rerun.");
236 gmx_fatal(FARGS, "AWH not supported by rerun.");
238 if (replExParams.exchangeInterval > 0)
240 gmx_fatal(FARGS, "Replica exchange not supported by rerun.");
242 if (opt2bSet("-ei", nfile, fnm) || observablesHistory->edsamHistory != nullptr)
244 gmx_fatal(FARGS, "Essential dynamics not supported by rerun.");
248 gmx_fatal(FARGS, "Interactive MD not supported by rerun.");
252 gmx_fatal(FARGS, "Multiple simulations not supported by rerun.");
254 if (std::any_of(ir->opts.annealing, ir->opts.annealing + ir->opts.ngtc,
255 [](int i) { return i != eannNO; }))
257 gmx_fatal(FARGS, "Simulated annealing not supported by rerun.");
260 /* Rerun can't work if an output file name is the same as the input file name.
261 * If this is the case, the user will get an error telling them what the issue is.
263 if (strcmp(opt2fn("-rerun", nfile, fnm), opt2fn("-o", nfile, fnm)) == 0
264 || strcmp(opt2fn("-rerun", nfile, fnm), opt2fn("-x", nfile, fnm)) == 0)
267 "When using mdrun -rerun, the name of the input trajectory file "
268 "%s cannot be identical to the name of an output file (whether "
269 "given explicitly with -o or -x, or by default)",
270 opt2fn("-rerun", nfile, fnm));
273 /* Settings for rerun */
275 ir->nstcalcenergy = 1;
276 int nstglobalcomm = 1;
277 const bool bNS = true;
279 ir->nstxout_compressed = 0;
280 SimulationGroups* groups = &top_global->groups;
281 if (ir->eI == eiMimic)
283 top_global->intermolecularExclusionGroup = genQmmmIndices(*top_global);
286 initialize_lambdas(fplog, *ir, MASTER(cr), &state_global->fep_state, state_global->lambda, lam0);
287 const bool simulationsShareState = false;
288 gmx_mdoutf* outf = init_mdoutf(fplog, nfile, fnm, mdrunOptions, cr, outputProvider,
289 mdModulesNotifier, ir, top_global, oenv, wcycle,
290 StartingBehavior::NewSimulation, simulationsShareState, ms);
291 gmx::EnergyOutput energyOutput(mdoutf_get_fp_ene(outf), top_global, ir, pull_work,
292 mdoutf_get_fp_dhdl(outf), true, StartingBehavior::NewSimulation,
295 gstat = global_stat_init(ir);
297 /* Check for polarizable models and flexible constraints */
298 shellfc = init_shell_flexcon(fplog, top_global, constr ? constr->numFlexibleConstraints() : 0,
299 ir->nstcalcenergy, DOMAINDECOMP(cr));
302 double io = compute_io(ir, top_global->natoms, *groups, energyOutput.numEnergyTerms(), 1);
303 if ((io > 2000) && MASTER(cr))
305 fprintf(stderr, "\nWARNING: This run will generate roughly %.0f Mb of data\n\n", io);
309 // Local state only becomes valid now.
310 std::unique_ptr<t_state> stateInstance;
313 if (DOMAINDECOMP(cr))
315 stateInstance = std::make_unique<t_state>();
316 state = stateInstance.get();
317 dd_init_local_state(cr->dd, state_global, state);
319 /* Distribute the charge groups over the nodes from the master node */
320 dd_partition_system(fplog, mdlog, ir->init_step, cr, TRUE, 1, state_global, *top_global, ir,
321 imdSession, pull_work, state, &f, mdAtoms, &top, fr, vsite, constr,
322 nrnb, nullptr, FALSE);
323 shouldCheckNumberOfBondedInteractions = true;
327 state_change_natoms(state_global, state_global->natoms);
328 /* We need to allocate one element extra, since we might use
329 * (unaligned) 4-wide SIMD loads to access rvec entries.
331 f.resizeWithPadding(state_global->natoms);
332 /* Copy the pointer to the global state */
333 state = state_global;
335 mdAlgorithmsSetupAtomData(cr, ir, *top_global, &top, fr, mdAtoms, constr, vsite, shellfc);
338 auto mdatoms = mdAtoms->mdatoms();
340 // NOTE: The global state is no longer used at this point.
341 // But state_global is still used as temporary storage space for writing
342 // the global state to file and potentially for replica exchange.
343 // (Global topology should persist.)
345 update_mdatoms(mdatoms, state->lambda[efptMASS]);
347 if (ir->efep != efepNO && ir->fepvals->nstdhdl != 0)
349 doFreeEnergyPerturbation = true;
355 | (shouldCheckNumberOfBondedInteractions ? CGLO_CHECK_NUMBER_OF_BONDED_INTERACTIONS : 0));
356 bool bSumEkinhOld = false;
357 t_vcm* vcm = nullptr;
358 compute_globals(gstat, cr, ir, fr, ekind, makeConstArrayRef(state->x),
359 makeConstArrayRef(state->v), state->box, state->lambda[efptVDW], mdatoms, nrnb,
360 vcm, nullptr, enerd, force_vir, shake_vir, total_vir, pres, constr, &nullSignaller,
361 state->box, &totalNumberOfBondedInteractions, &bSumEkinhOld, cglo_flags);
363 checkNumberOfBondedInteractions(mdlog, cr, totalNumberOfBondedInteractions, top_global, &top,
364 makeConstArrayRef(state->x), state->box,
365 &shouldCheckNumberOfBondedInteractions);
370 "starting md rerun '%s', reading coordinates from"
371 " input trajectory '%s'\n\n",
372 *(top_global->name), opt2fn("-rerun", nfile, fnm));
373 if (mdrunOptions.verbose)
376 "Calculated time to finish depends on nsteps from "
377 "run input file,\nwhich may not correspond to the time "
378 "needed to process input trajectory.\n\n");
380 fprintf(fplog, "\n");
383 walltime_accounting_start_time(walltime_accounting);
384 wallcycle_start(wcycle, ewcRUN);
385 print_start(fplog, cr, walltime_accounting, "mdrun");
387 /***********************************************************
391 ************************************************************/
397 .appendText("Simulations has constraints. Rerun does not recalculate constraints.");
403 isLastStep = !read_first_frame(oenv, &status, opt2fn("-rerun", nfile, fnm), &rerun_fr, TRX_NEED_X);
404 if (rerun_fr.natoms != top_global->natoms)
407 "Number of atoms in trajectory (%d) does not match the "
408 "run input file (%d)\n",
409 rerun_fr.natoms, top_global->natoms);
412 if (ir->pbcType != PbcType::No)
417 "Rerun trajectory frame step %" PRId64
419 "does not contain a box, while pbc is used",
420 rerun_fr.step, rerun_fr.time);
422 if (max_cutoff2(ir->pbcType, rerun_fr.box) < gmx::square(fr->rlist))
425 "Rerun trajectory frame step %" PRId64
427 "has too small box dimensions",
428 rerun_fr.step, rerun_fr.time);
436 "Rerun does not report kinetic energy, total energy, temperature, virial and "
441 rerun_parallel_comm(cr, &rerun_fr, &isLastStep);
444 if (ir->pbcType != PbcType::No)
446 /* Set the shift vectors.
447 * Necessary here when have a static box different from the tpr box.
449 calc_shifts(rerun_fr.box, fr->shift_vec);
452 auto stopHandler = stopHandlerBuilder->getStopHandlerMD(
453 compat::not_null<SimulationSignal*>(&signals[eglsSTOPCOND]), false, MASTER(cr),
454 ir->nstlist, mdrunOptions.reproducible, nstglobalcomm, mdrunOptions.maximumHoursToRun,
455 ir->nstlist == 0, fplog, step, bNS, walltime_accounting);
457 // we don't do counter resetting in rerun - finish will always be valid
458 walltime_accounting_set_valid_finish(walltime_accounting);
460 const DDBalanceRegionHandler ddBalanceRegionHandler(cr);
462 step = ir->init_step;
465 /* and stop now if we should */
466 isLastStep = (isLastStep || (ir->nsteps >= 0 && step_rel > ir->nsteps));
469 wallcycle_start(wcycle, ewcSTEP);
473 step = rerun_fr.step;
474 step_rel = step - ir->init_step;
485 if (ir->efep != efepNO && MASTER(cr))
487 setCurrentLambdasRerun(step, ir->fepvals, &rerun_fr, lam0, state_global);
492 const bool constructVsites = ((vsite != nullptr) && mdrunOptions.rerunConstructVsites);
493 if (constructVsites && DOMAINDECOMP(cr))
496 "Vsite recalculation with -rerun is not implemented with domain "
498 "use a single rank");
500 prepareRerunState(rerun_fr, state_global, constructVsites, vsite, top.idef, ir->delta_t, *fr);
503 isLastStep = isLastStep || stopHandler->stoppingAfterCurrentStep(bNS);
505 if (DOMAINDECOMP(cr))
507 /* Repartition the domain decomposition */
508 const bool bMasterState = true;
509 dd_partition_system(fplog, mdlog, step, cr, bMasterState, nstglobalcomm, state_global,
510 *top_global, ir, imdSession, pull_work, state, &f, mdAtoms, &top,
511 fr, vsite, constr, nrnb, wcycle, mdrunOptions.verbose);
512 shouldCheckNumberOfBondedInteractions = true;
517 energyOutput.printHeader(fplog, step, t); /* can we improve the information printed here? */
520 if (ir->efep != efepNO)
522 update_mdatoms(mdatoms, state->lambda[efptMASS]);
525 force_flags = (GMX_FORCE_STATECHANGED | GMX_FORCE_DYNAMICBOX | GMX_FORCE_ALLFORCES
526 | GMX_FORCE_VIRIAL | // TODO: Get rid of this once #2649 and #3400 are solved
527 GMX_FORCE_ENERGY | (doFreeEnergyPerturbation ? GMX_FORCE_DHDL : 0));
531 /* Now is the time to relax the shells */
532 relax_shell_flexcon(fplog, cr, ms, mdrunOptions.verbose, enforcedRotation, step, ir,
533 imdSession, pull_work, bNS, force_flags, &top, constr, enerd, fcd,
534 state->natoms, state->x.arrayRefWithPadding(),
535 state->v.arrayRefWithPadding(), state->box, state->lambda, &state->hist,
536 f.arrayRefWithPadding(), force_vir, mdatoms, nrnb, wcycle, shellfc,
537 fr, runScheduleWork, t, mu_tot, vsite, ddBalanceRegionHandler);
541 /* The coordinates (x) are shifted (to get whole molecules)
543 * This is parallellized as well, and does communication too.
544 * Check comments in sim_util.c
547 gmx_edsam* ed = nullptr;
548 do_force(fplog, cr, ms, ir, awh, enforcedRotation, imdSession, pull_work, step, nrnb,
549 wcycle, &top, state->box, state->x.arrayRefWithPadding(), &state->hist,
550 f.arrayRefWithPadding(), force_vir, mdatoms, enerd, fcd, state->lambda, fr,
551 runScheduleWork, vsite, mu_tot, t, ed, GMX_FORCE_NS | force_flags,
552 ddBalanceRegionHandler);
555 /* Now we have the energies and forces corresponding to the
556 * coordinates at time t.
559 const bool isCheckpointingStep = false;
560 const bool doRerun = true;
561 const bool bSumEkinhOld = false;
562 do_md_trajectory_writing(fplog, cr, nfile, fnm, step, step_rel, t, ir, state,
563 state_global, observablesHistory, top_global, fr, outf,
564 energyOutput, ekind, f, isCheckpointingStep, doRerun,
565 isLastStep, mdrunOptions.writeConfout, bSumEkinhOld);
568 stopHandler->setSignal();
570 if (vsite != nullptr)
572 wallcycle_start(wcycle, ewcVSITECONSTR);
573 construct_vsites(vsite, as_rvec_array(state->x.data()), ir->delta_t,
574 as_rvec_array(state->v.data()), top.idef.iparams, top.idef.il,
575 fr->pbcType, fr->bMolPBC, cr, state->box);
576 wallcycle_stop(wcycle, ewcVSITECONSTR);
580 const bool doInterSimSignal = false;
581 const bool doIntraSimSignal = true;
582 bool bSumEkinhOld = false;
583 t_vcm* vcm = nullptr;
584 SimulationSignaller signaller(&signals, cr, ms, doInterSimSignal, doIntraSimSignal);
586 compute_globals(gstat, cr, ir, fr, ekind, makeConstArrayRef(state->x),
587 makeConstArrayRef(state->v), state->box, state->lambda[efptVDW], mdatoms,
588 nrnb, vcm, wcycle, enerd, force_vir, shake_vir, total_vir, pres, constr,
589 &signaller, state->box, &totalNumberOfBondedInteractions, &bSumEkinhOld,
590 CGLO_GSTAT | CGLO_ENERGY
591 | (shouldCheckNumberOfBondedInteractions ? CGLO_CHECK_NUMBER_OF_BONDED_INTERACTIONS
593 checkNumberOfBondedInteractions(mdlog, cr, totalNumberOfBondedInteractions, top_global,
594 &top, makeConstArrayRef(state->x), state->box,
595 &shouldCheckNumberOfBondedInteractions);
598 /* Note: this is OK, but there are some numerical precision issues with using the convergence of
599 the virial that should probably be addressed eventually. state->veta has better properies,
600 but what we actually need entering the new cycle is the new shake_vir value. Ideally, we could
601 generate the new shake_vir, but test the veta value for convergence. This will take some thought. */
603 if (ir->efep != efepNO)
605 /* Sum up the foreign energy and dhdl terms for md and sd.
606 Currently done every step so that dhdl is correct in the .edr */
607 sum_dhdl(enerd, state->lambda, *ir->fepvals);
613 const bool bCalcEnerStep = true;
614 energyOutput.addDataAtEnergyStep(doFreeEnergyPerturbation, bCalcEnerStep, t,
615 mdatoms->tmass, enerd, state, ir->fepvals,
616 ir->expandedvals, state->box, shake_vir, force_vir,
617 total_vir, pres, ekind, mu_tot, constr);
619 const bool do_ene = true;
620 const bool do_log = true;
622 const bool do_dr = ir->nstdisreout != 0;
623 const bool do_or = ir->nstorireout != 0;
625 energyOutput.printAnnealingTemperatures(do_log ? fplog : nullptr, groups, &(ir->opts));
626 energyOutput.printStepToEnergyFile(mdoutf_get_fp_ene(outf), do_ene, do_dr, do_or,
627 do_log ? fplog : nullptr, step, t, fcd, awh);
629 if (do_per_step(step, ir->nstlog))
631 if (fflush(fplog) != 0)
633 gmx_fatal(FARGS, "Cannot flush logfile - maybe you are out of disk space?");
638 /* Print the remaining wall clock time for the run */
639 if (isMasterSimMasterRank(ms, MASTER(cr)) && (mdrunOptions.verbose || gmx_got_usr_signal()))
643 fprintf(stderr, "\n");
645 print_time(stderr, walltime_accounting, step, ir, cr);
648 /* Ion/water position swapping.
649 * Not done in last step since trajectory writing happens before this call
650 * in the MD loop and exchanges would be lost anyway. */
651 if ((ir->eSwapCoords != eswapNO) && (step > 0) && !isLastStep && do_per_step(step, ir->swap->nstswap))
653 const bool doRerun = true;
654 do_swapcoords(cr, step, t, ir, swap, wcycle, rerun_fr.x, rerun_fr.box,
655 MASTER(cr) && mdrunOptions.verbose, doRerun);
660 /* read next frame from input trajectory */
661 isLastStep = !read_next_frame(oenv, status, &rerun_fr);
666 rerun_parallel_comm(cr, &rerun_fr, &isLastStep);
669 cycles = wallcycle_stop(wcycle, ewcSTEP);
670 if (DOMAINDECOMP(cr) && wcycle)
672 dd_cycles_add(cr->dd, cycles, ddCyclStep);
677 /* increase the MD step number */
682 /* End of main MD loop */
684 /* Closing TNG files can include compressing data. Therefore it is good to do that
685 * before stopping the time measurements. */
686 mdoutf_tng_close(outf);
688 /* Stop measuring walltime */
689 walltime_accounting_end_time(walltime_accounting);
696 if (!thisRankHasDuty(cr, DUTY_PME))
698 /* Tell the PME only node to finish */
699 gmx_pme_send_finish(cr);
704 done_shellfc(fplog, shellfc, step_rel);
706 walltime_accounting_set_nsteps_done(walltime_accounting, step_rel);