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37 * \brief Implements the loop for simulation reruns
39 * \author Pascal Merz <pascal.merz@colorado.edu>
40 * \ingroup module_mdrun
54 #include "gromacs/awh/awh.h"
55 #include "gromacs/commandline/filenm.h"
56 #include "gromacs/domdec/collect.h"
57 #include "gromacs/domdec/domdec.h"
58 #include "gromacs/domdec/domdec_network.h"
59 #include "gromacs/domdec/domdec_struct.h"
60 #include "gromacs/domdec/partition.h"
61 #include "gromacs/essentialdynamics/edsam.h"
62 #include "gromacs/ewald/pme.h"
63 #include "gromacs/ewald/pme_load_balancing.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/imd/imd.h"
69 #include "gromacs/listed_forces/manage_threading.h"
70 #include "gromacs/math/functions.h"
71 #include "gromacs/math/utilities.h"
72 #include "gromacs/math/vec.h"
73 #include "gromacs/math/vectypes.h"
74 #include "gromacs/mdlib/checkpointhandler.h"
75 #include "gromacs/mdlib/compute_io.h"
76 #include "gromacs/mdlib/constr.h"
77 #include "gromacs/mdlib/ebin.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/mdrun.h"
87 #include "gromacs/mdlib/mdsetup.h"
88 #include "gromacs/mdlib/membed.h"
89 #include "gromacs/mdlib/ns.h"
90 #include "gromacs/mdlib/resethandler.h"
91 #include "gromacs/mdlib/shellfc.h"
92 #include "gromacs/mdlib/sighandler.h"
93 #include "gromacs/mdlib/sim_util.h"
94 #include "gromacs/mdlib/simulationsignal.h"
95 #include "gromacs/mdlib/stophandler.h"
96 #include "gromacs/mdlib/tgroup.h"
97 #include "gromacs/mdlib/trajectory_writing.h"
98 #include "gromacs/mdlib/update.h"
99 #include "gromacs/mdlib/vcm.h"
100 #include "gromacs/mdlib/vsite.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/fcdata.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/observableshistory.h"
114 #include "gromacs/mdtypes/state.h"
115 #include "gromacs/mimic/MimicUtils.h"
116 #include "gromacs/pbcutil/mshift.h"
117 #include "gromacs/pbcutil/pbc.h"
118 #include "gromacs/pulling/pull.h"
119 #include "gromacs/swap/swapcoords.h"
120 #include "gromacs/timing/wallcycle.h"
121 #include "gromacs/timing/walltime_accounting.h"
122 #include "gromacs/topology/atoms.h"
123 #include "gromacs/topology/idef.h"
124 #include "gromacs/topology/mtop_util.h"
125 #include "gromacs/topology/topology.h"
126 #include "gromacs/trajectory/trajectoryframe.h"
127 #include "gromacs/utility/basedefinitions.h"
128 #include "gromacs/utility/cstringutil.h"
129 #include "gromacs/utility/fatalerror.h"
130 #include "gromacs/utility/logger.h"
131 #include "gromacs/utility/real.h"
132 #include "gromacs/utility/smalloc.h"
134 #include "integrator.h"
135 #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
148 * \param[in,out] graph The molecular graph, used for constructing vsites when != nullptr
150 static void prepareRerunState(const t_trxframe &rerunFrame,
151 t_state *globalState,
152 bool constructVsites,
153 const gmx_vsite_t *vsite,
156 const t_forcerec &forceRec,
159 auto x = makeArrayRef(globalState->x);
160 auto rerunX = arrayRefFromArray(reinterpret_cast<gmx::RVec *>(rerunFrame.x), globalState->natoms);
161 std::copy(rerunX.begin(), rerunX.end(), x.begin());
162 copy_mat(rerunFrame.box, globalState->box);
166 GMX_ASSERT(vsite, "Need valid vsite for constructing vsites");
170 /* Following is necessary because the graph may get out of sync
171 * with the coordinates if we only have every N'th coordinate set
173 mk_mshift(nullptr, graph, forceRec.ePBC, globalState->box, globalState->x.rvec_array());
174 shift_self(graph, globalState->box, as_rvec_array(globalState->x.data()));
176 construct_vsites(vsite, globalState->x.rvec_array(), timeStep, globalState->v.rvec_array(),
177 idef.iparams, idef.il,
178 forceRec.ePBC, forceRec.bMolPBC, nullptr, globalState->box);
181 unshift_self(graph, globalState->box, globalState->x.rvec_array());
186 void gmx::Integrator::do_rerun()
188 // TODO Historically, the EM and MD "integrators" used different
189 // names for the t_inputrec *parameter, but these must have the
190 // same name, now that it's a member of a struct. We use this ir
191 // alias to avoid a large ripple of nearly useless changes.
192 // t_inputrec is being replaced by IMdpOptionsProvider, so this
193 // will go away eventually.
194 t_inputrec *ir = inputrec;
195 int64_t step, step_rel;
196 double t, lam0[efptNR];
197 bool isLastStep = false;
198 bool doFreeEnergyPerturbation = false;
200 tensor force_vir, shake_vir, total_vir, pres;
205 gmx_enerdata_t *enerd;
206 PaddedVector<gmx::RVec> f {};
207 gmx_global_stat_t gstat;
208 t_graph *graph = nullptr;
209 gmx_groups_t *groups;
210 gmx_shellfc_t *shellfc;
214 /* Domain decomposition could incorrectly miss a bonded
215 interaction, but checking for that requires a global
216 communication stage, which does not otherwise happen in DD
217 code. So we do that alongside the first global energy reduction
218 after a new DD is made. These variables handle whether the
219 check happens, and the result it returns. */
220 bool shouldCheckNumberOfBondedInteractions = false;
221 int totalNumberOfBondedInteractions = -1;
223 SimulationSignals signals;
224 // Most global communnication stages don't propagate mdrun
225 // signals, and will use this object to achieve that.
226 SimulationSignaller nullSignaller(nullptr, nullptr, nullptr, false, false);
228 GMX_LOG(mdlog.info).asParagraph().
229 appendText("Note that it is planned that the command gmx mdrun -rerun will "
230 "be available in a different form in a future version of GROMACS, "
231 "e.g. gmx rerun -f.");
235 gmx_fatal(FARGS, "Expanded ensemble not supported by rerun.");
239 gmx_fatal(FARGS, "Simulated tempering not supported by rerun.");
243 gmx_fatal(FARGS, "AWH not supported by rerun.");
245 if (replExParams.exchangeInterval > 0)
247 gmx_fatal(FARGS, "Replica exchange not supported by rerun.");
249 if (opt2bSet("-ei", nfile, fnm) || observablesHistory->edsamHistory != nullptr)
251 gmx_fatal(FARGS, "Essential dynamics not supported by rerun.");
255 gmx_fatal(FARGS, "Interactive MD not supported by rerun.");
259 gmx_fatal(FARGS, "Multiple simulations not supported by rerun.");
261 if (std::any_of(ir->opts.annealing, ir->opts.annealing + ir->opts.ngtc,
262 [](int i){return i != eannNO; }))
264 gmx_fatal(FARGS, "Simulated annealing not supported by rerun.");
267 /* Rerun can't work if an output file name is the same as the input file name.
268 * If this is the case, the user will get an error telling them what the issue is.
270 if (strcmp(opt2fn("-rerun", nfile, fnm), opt2fn("-o", nfile, fnm)) == 0 ||
271 strcmp(opt2fn("-rerun", nfile, fnm), opt2fn("-x", nfile, fnm)) == 0)
273 gmx_fatal(FARGS, "When using mdrun -rerun, the name of the input trajectory file "
274 "%s cannot be identical to the name of an output file (whether "
275 "given explicitly with -o or -x, or by default)",
276 opt2fn("-rerun", nfile, fnm));
279 /* Settings for rerun */
281 ir->nstcalcenergy = 1;
282 int nstglobalcomm = 1;
283 const bool bNS = true;
285 ir->nstxout_compressed = 0;
286 groups = &top_global->groups;
287 if (ir->eI == eiMimic)
289 top_global->intermolecularExclusionGroup = genQmmmIndices(*top_global);
292 initialize_lambdas(fplog, *ir, MASTER(cr), &state_global->fep_state, state_global->lambda, lam0);
294 gmx_mdoutf *outf = init_mdoutf(fplog, nfile, fnm, mdrunOptions, cr, outputProvider, ir, top_global, oenv, wcycle);
295 gmx::EnergyOutput energyOutput;
296 energyOutput.prepare(mdoutf_get_fp_ene(outf), top_global, ir, mdoutf_get_fp_dhdl(outf), true);
298 /* Energy terms and groups */
300 init_enerdata(top_global->groups.grps[egcENER].nr, ir->fepvals->n_lambda,
303 /* Kinetic energy data */
304 std::unique_ptr<gmx_ekindata_t> eKinData = std::make_unique<gmx_ekindata_t>();
305 gmx_ekindata_t *ekind = eKinData.get();
306 init_ekindata(fplog, top_global, &(ir->opts), ekind);
307 /* Copy the cos acceleration to the groups struct */
308 ekind->cosacc.cos_accel = ir->cos_accel;
310 gstat = global_stat_init(ir);
312 /* Check for polarizable models and flexible constraints */
313 shellfc = init_shell_flexcon(fplog,
314 top_global, constr ? constr->numFlexibleConstraints() : 0,
315 ir->nstcalcenergy, DOMAINDECOMP(cr));
318 double io = compute_io(ir, top_global->natoms, groups, energyOutput.numEnergyTerms(), 1);
319 if ((io > 2000) && MASTER(cr))
322 "\nWARNING: This run will generate roughly %.0f Mb of data\n\n",
327 // Local state only becomes valid now.
328 std::unique_ptr<t_state> stateInstance;
331 if (DOMAINDECOMP(cr))
333 dd_init_local_top(*top_global, &top);
335 stateInstance = std::make_unique<t_state>();
336 state = stateInstance.get();
337 dd_init_local_state(cr->dd, state_global, state);
339 /* Distribute the charge groups over the nodes from the master node */
340 dd_partition_system(fplog, mdlog, ir->init_step, cr, TRUE, 1,
341 state_global, *top_global, ir,
342 state, &f, mdAtoms, &top, fr,
344 nrnb, nullptr, FALSE);
345 shouldCheckNumberOfBondedInteractions = true;
349 state_change_natoms(state_global, state_global->natoms);
350 /* We need to allocate one element extra, since we might use
351 * (unaligned) 4-wide SIMD loads to access rvec entries.
353 f.resizeWithPadding(state_global->natoms);
354 /* Copy the pointer to the global state */
355 state = state_global;
357 mdAlgorithmsSetupAtomData(cr, ir, *top_global, &top, fr,
358 &graph, mdAtoms, constr, vsite, shellfc);
361 auto mdatoms = mdAtoms->mdatoms();
363 // NOTE: The global state is no longer used at this point.
364 // But state_global is still used as temporary storage space for writing
365 // the global state to file and potentially for replica exchange.
366 // (Global topology should persist.)
368 update_mdatoms(mdatoms, state->lambda[efptMASS]);
370 if (ir->efep != efepNO && ir->fepvals->nstdhdl != 0)
372 doFreeEnergyPerturbation = true;
376 int cglo_flags = (CGLO_INITIALIZATION | CGLO_GSTAT |
377 (shouldCheckNumberOfBondedInteractions ? CGLO_CHECK_NUMBER_OF_BONDED_INTERACTIONS : 0));
378 bool bSumEkinhOld = false;
379 t_vcm *vcm = nullptr;
380 compute_globals(fplog, gstat, cr, ir, fr, ekind, state, mdatoms, nrnb, vcm,
381 nullptr, enerd, force_vir, shake_vir, total_vir, pres, mu_tot,
382 constr, &nullSignaller, state->box,
383 &totalNumberOfBondedInteractions, &bSumEkinhOld, cglo_flags);
385 checkNumberOfBondedInteractions(mdlog, cr, totalNumberOfBondedInteractions,
386 top_global, &top, state,
387 &shouldCheckNumberOfBondedInteractions);
391 fprintf(stderr, "starting md rerun '%s', reading coordinates from"
392 " input trajectory '%s'\n\n",
393 *(top_global->name), opt2fn("-rerun", nfile, fnm));
394 if (mdrunOptions.verbose)
396 fprintf(stderr, "Calculated time to finish depends on nsteps from "
397 "run input file,\nwhich may not correspond to the time "
398 "needed to process input trajectory.\n\n");
400 fprintf(fplog, "\n");
403 walltime_accounting_start_time(walltime_accounting);
404 wallcycle_start(wcycle, ewcRUN);
405 print_start(fplog, cr, walltime_accounting, "mdrun");
407 /***********************************************************
411 ************************************************************/
415 GMX_LOG(mdlog.info).asParagraph().
416 appendText("Simulations has constraints. Rerun does not recalculate constraints.");
422 isLastStep = !read_first_frame(oenv, &status,
423 opt2fn("-rerun", nfile, fnm),
424 &rerun_fr, TRX_NEED_X);
425 if (rerun_fr.natoms != top_global->natoms)
428 "Number of atoms in trajectory (%d) does not match the "
429 "run input file (%d)\n",
430 rerun_fr.natoms, top_global->natoms);
433 if (ir->ePBC != epbcNONE)
437 gmx_fatal(FARGS, "Rerun trajectory frame step %" PRId64 " time %f "
438 "does not contain a box, while pbc is used",
439 rerun_fr.step, rerun_fr.time);
441 if (max_cutoff2(ir->ePBC, rerun_fr.box) < gmx::square(fr->rlist))
443 gmx_fatal(FARGS, "Rerun trajectory frame step %" PRId64 " time %f "
444 "has too small box dimensions", rerun_fr.step, rerun_fr.time);
449 GMX_LOG(mdlog.info).asParagraph().
450 appendText("Rerun does not report kinetic energy, total energy, temperature, virial and pressure.");
454 rerun_parallel_comm(cr, &rerun_fr, &isLastStep);
457 if (ir->ePBC != epbcNONE)
459 /* Set the shift vectors.
460 * Necessary here when have a static box different from the tpr box.
462 calc_shifts(rerun_fr.box, fr->shift_vec);
465 auto stopHandler = stopHandlerBuilder->getStopHandlerMD(
466 compat::not_null<SimulationSignal*>(&signals[eglsSTOPCOND]), false,
467 MASTER(cr), ir->nstlist, mdrunOptions.reproducible, nstglobalcomm,
468 mdrunOptions.maximumHoursToRun, ir->nstlist == 0, fplog, step, bNS, walltime_accounting);
470 // we don't do counter resetting in rerun - finish will always be valid
471 walltime_accounting_set_valid_finish(walltime_accounting);
473 DdOpenBalanceRegionBeforeForceComputation ddOpenBalanceRegion = (DOMAINDECOMP(cr) ? DdOpenBalanceRegionBeforeForceComputation::yes : DdOpenBalanceRegionBeforeForceComputation::no);
474 DdCloseBalanceRegionAfterForceComputation ddCloseBalanceRegion = (DOMAINDECOMP(cr) ? DdCloseBalanceRegionAfterForceComputation::yes : DdCloseBalanceRegionAfterForceComputation::no);
476 step = ir->init_step;
479 /* and stop now if we should */
480 isLastStep = (isLastStep || (ir->nsteps >= 0 && step_rel > ir->nsteps));
483 wallcycle_start(wcycle, ewcSTEP);
487 step = rerun_fr.step;
488 step_rel = step - ir->init_step;
499 if (ir->efep != efepNO && MASTER(cr))
501 setCurrentLambdasRerun(step, ir->fepvals, &rerun_fr, lam0, state_global);
506 const bool constructVsites = ((vsite != nullptr) && mdrunOptions.rerunConstructVsites);
507 if (constructVsites && DOMAINDECOMP(cr))
509 gmx_fatal(FARGS, "Vsite recalculation with -rerun is not implemented with domain decomposition, "
510 "use a single rank");
512 prepareRerunState(rerun_fr, state_global, constructVsites, vsite, top.idef, ir->delta_t, *fr, graph);
515 isLastStep = isLastStep || stopHandler->stoppingAfterCurrentStep(bNS);
517 if (DOMAINDECOMP(cr))
519 /* Repartition the domain decomposition */
520 const bool bMasterState = true;
521 dd_partition_system(fplog, mdlog, step, cr,
522 bMasterState, nstglobalcomm,
523 state_global, *top_global, ir,
524 state, &f, mdAtoms, &top, fr,
527 mdrunOptions.verbose);
528 shouldCheckNumberOfBondedInteractions = true;
533 print_ebin_header(fplog, step, t); /* can we improve the information printed here? */
536 if (ir->efep != efepNO)
538 update_mdatoms(mdatoms, state->lambda[efptMASS]);
541 force_flags = (GMX_FORCE_STATECHANGED |
542 GMX_FORCE_DYNAMICBOX |
543 GMX_FORCE_ALLFORCES |
544 (GMX_GPU ? GMX_FORCE_VIRIAL : 0) | // TODO: Get rid of this once #2649 is solved
546 (doFreeEnergyPerturbation ? GMX_FORCE_DHDL : 0));
550 /* Now is the time to relax the shells */
551 relax_shell_flexcon(fplog, cr, ms, mdrunOptions.verbose,
552 enforcedRotation, step,
553 ir, bNS, force_flags, &top,
555 state, f.arrayRefWithPadding(), force_vir, mdatoms,
556 nrnb, wcycle, graph, groups,
557 shellfc, fr, ppForceWorkload, t, mu_tot,
559 ddOpenBalanceRegion, ddCloseBalanceRegion);
563 /* The coordinates (x) are shifted (to get whole molecules)
565 * This is parallellized as well, and does communication too.
566 * Check comments in sim_util.c
569 gmx_edsam *ed = nullptr;
570 do_force(fplog, cr, ms, ir, awh, enforcedRotation,
571 step, nrnb, wcycle, &top, groups,
572 state->box, state->x.arrayRefWithPadding(), &state->hist,
573 f.arrayRefWithPadding(), force_vir, mdatoms, enerd, fcd,
574 state->lambda, graph,
575 fr, ppForceWorkload, vsite, mu_tot, t, ed,
576 GMX_FORCE_NS | force_flags,
577 ddOpenBalanceRegion, ddCloseBalanceRegion);
580 /* Now we have the energies and forces corresponding to the
581 * coordinates at time t.
584 const bool isCheckpointingStep = false;
585 const bool doRerun = true;
586 const bool bSumEkinhOld = false;
587 do_md_trajectory_writing(fplog, cr, nfile, fnm, step, step_rel, t,
588 ir, state, state_global, observablesHistory,
590 outf, energyOutput, ekind, f,
591 isCheckpointingStep, doRerun, isLastStep,
592 mdrunOptions.writeConfout,
596 stopHandler->setSignal();
600 /* Need to unshift here */
601 unshift_self(graph, state->box, as_rvec_array(state->x.data()));
604 if (vsite != nullptr)
606 wallcycle_start(wcycle, ewcVSITECONSTR);
607 if (graph != nullptr)
609 shift_self(graph, state->box, as_rvec_array(state->x.data()));
611 construct_vsites(vsite, as_rvec_array(state->x.data()), ir->delta_t, as_rvec_array(state->v.data()),
612 top.idef.iparams, top.idef.il,
613 fr->ePBC, fr->bMolPBC, cr, state->box);
615 if (graph != nullptr)
617 unshift_self(graph, state->box, as_rvec_array(state->x.data()));
619 wallcycle_stop(wcycle, ewcVSITECONSTR);
623 const bool doInterSimSignal = false;
624 const bool doIntraSimSignal = true;
625 bool bSumEkinhOld = false;
626 t_vcm *vcm = nullptr;
627 SimulationSignaller signaller(&signals, cr, ms, doInterSimSignal, doIntraSimSignal);
629 compute_globals(fplog, gstat, cr, ir, fr, ekind, state, mdatoms, nrnb, vcm,
630 wcycle, enerd, force_vir, shake_vir, total_vir, pres, mu_tot,
633 &totalNumberOfBondedInteractions, &bSumEkinhOld,
634 CGLO_GSTAT | CGLO_ENERGY
635 | (shouldCheckNumberOfBondedInteractions ? CGLO_CHECK_NUMBER_OF_BONDED_INTERACTIONS : 0)
637 checkNumberOfBondedInteractions(mdlog, cr, totalNumberOfBondedInteractions,
638 top_global, &top, state,
639 &shouldCheckNumberOfBondedInteractions);
642 /* Note: this is OK, but there are some numerical precision issues with using the convergence of
643 the virial that should probably be addressed eventually. state->veta has better properies,
644 but what we actually need entering the new cycle is the new shake_vir value. Ideally, we could
645 generate the new shake_vir, but test the veta value for convergence. This will take some thought. */
647 if (ir->efep != efepNO)
649 /* Sum up the foreign energy and dhdl terms for md and sd.
650 Currently done every step so that dhdl is correct in the .edr */
651 sum_dhdl(enerd, state->lambda, ir->fepvals);
657 const bool bCalcEnerStep = true;
658 energyOutput.addDataAtEnergyStep(doFreeEnergyPerturbation, bCalcEnerStep,
659 t, mdatoms->tmass, enerd, state,
660 ir->fepvals, ir->expandedvals, state->box,
661 shake_vir, force_vir, total_vir, pres,
662 ekind, mu_tot, constr);
664 const bool do_ene = true;
665 const bool do_log = true;
667 const bool do_dr = ir->nstdisreout != 0;
668 const bool do_or = ir->nstorireout != 0;
670 energyOutput.printStepToEnergyFile(mdoutf_get_fp_ene(outf), do_ene, do_dr, do_or,
671 do_log ? fplog : nullptr,
673 eprNORMAL, fcd, groups, &(ir->opts), awh);
675 if (do_per_step(step, ir->nstlog))
677 if (fflush(fplog) != 0)
679 gmx_fatal(FARGS, "Cannot flush logfile - maybe you are out of disk space?");
684 /* Print the remaining wall clock time for the run */
685 if (isMasterSimMasterRank(ms, cr) &&
686 (mdrunOptions.verbose || gmx_got_usr_signal()))
690 fprintf(stderr, "\n");
692 print_time(stderr, walltime_accounting, step, ir, cr);
695 /* Ion/water position swapping.
696 * Not done in last step since trajectory writing happens before this call
697 * in the MD loop and exchanges would be lost anyway. */
698 if ((ir->eSwapCoords != eswapNO) && (step > 0) && !isLastStep &&
699 do_per_step(step, ir->swap->nstswap))
701 const bool doRerun = true;
702 do_swapcoords(cr, step, t, ir, wcycle,
705 MASTER(cr) && mdrunOptions.verbose,
711 /* read next frame from input trajectory */
712 isLastStep = !read_next_frame(oenv, status, &rerun_fr);
717 rerun_parallel_comm(cr, &rerun_fr, &isLastStep);
720 cycles = wallcycle_stop(wcycle, ewcSTEP);
721 if (DOMAINDECOMP(cr) && wcycle)
723 dd_cycles_add(cr->dd, cycles, ddCyclStep);
728 /* increase the MD step number */
733 /* End of main MD loop */
735 /* Closing TNG files can include compressing data. Therefore it is good to do that
736 * before stopping the time measurements. */
737 mdoutf_tng_close(outf);
739 /* Stop measuring walltime */
740 walltime_accounting_end_time(walltime_accounting);
747 if (!thisRankHasDuty(cr, DUTY_PME))
749 /* Tell the PME only node to finish */
750 gmx_pme_send_finish(cr);
755 done_shellfc(fplog, shellfc, step_rel);
757 // Clean up swapcoords
758 if (ir->eSwapCoords != eswapNO)
760 finish_swapcoords(ir->swap);
763 walltime_accounting_set_nsteps_done(walltime_accounting, step_rel);
765 destroy_enerdata(enerd);