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39 * \brief Implements the integrator for normal molecular dynamics simulations
41 * \author David van der Spoel <david.vanderspoel@icm.uu.se>
42 * \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/dlbtiming.h"
58 #include "gromacs/domdec/domdec.h"
59 #include "gromacs/domdec/domdec_network.h"
60 #include "gromacs/domdec/domdec_struct.h"
61 #include "gromacs/domdec/partition.h"
62 #include "gromacs/essentialdynamics/edsam.h"
63 #include "gromacs/ewald/pme.h"
64 #include "gromacs/ewald/pme_load_balancing.h"
65 #include "gromacs/fileio/trxio.h"
66 #include "gromacs/gmxlib/network.h"
67 #include "gromacs/gmxlib/nrnb.h"
68 #include "gromacs/gpu_utils/gpu_utils.h"
69 #include "gromacs/imd/imd.h"
70 #include "gromacs/listed_forces/manage_threading.h"
71 #include "gromacs/math/functions.h"
72 #include "gromacs/math/utilities.h"
73 #include "gromacs/math/vec.h"
74 #include "gromacs/math/vectypes.h"
75 #include "gromacs/mdlib/checkpointhandler.h"
76 #include "gromacs/mdlib/compute_io.h"
77 #include "gromacs/mdlib/constr.h"
78 #include "gromacs/mdlib/ebin.h"
79 #include "gromacs/mdlib/energyoutput.h"
80 #include "gromacs/mdlib/expanded.h"
81 #include "gromacs/mdlib/force.h"
82 #include "gromacs/mdlib/force_flags.h"
83 #include "gromacs/mdlib/forcerec.h"
84 #include "gromacs/mdlib/md_support.h"
85 #include "gromacs/mdlib/mdatoms.h"
86 #include "gromacs/mdlib/mdoutf.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/simulationsignal.h"
94 #include "gromacs/mdlib/stat.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/mdrunutility/printtime.h"
102 #include "gromacs/mdtypes/awh_history.h"
103 #include "gromacs/mdtypes/awh_params.h"
104 #include "gromacs/mdtypes/commrec.h"
105 #include "gromacs/mdtypes/df_history.h"
106 #include "gromacs/mdtypes/energyhistory.h"
107 #include "gromacs/mdtypes/fcdata.h"
108 #include "gromacs/mdtypes/forcerec.h"
109 #include "gromacs/mdtypes/group.h"
110 #include "gromacs/mdtypes/inputrec.h"
111 #include "gromacs/mdtypes/interaction_const.h"
112 #include "gromacs/mdtypes/md_enums.h"
113 #include "gromacs/mdtypes/mdatom.h"
114 #include "gromacs/mdtypes/mdrunoptions.h"
115 #include "gromacs/mdtypes/observableshistory.h"
116 #include "gromacs/mdtypes/pullhistory.h"
117 #include "gromacs/mdtypes/state.h"
118 #include "gromacs/nbnxm/nbnxm.h"
119 #include "gromacs/pbcutil/mshift.h"
120 #include "gromacs/pbcutil/pbc.h"
121 #include "gromacs/pulling/output.h"
122 #include "gromacs/pulling/pull.h"
123 #include "gromacs/swap/swapcoords.h"
124 #include "gromacs/timing/wallcycle.h"
125 #include "gromacs/timing/walltime_accounting.h"
126 #include "gromacs/topology/atoms.h"
127 #include "gromacs/topology/idef.h"
128 #include "gromacs/topology/mtop_util.h"
129 #include "gromacs/topology/topology.h"
130 #include "gromacs/trajectory/trajectoryframe.h"
131 #include "gromacs/utility/basedefinitions.h"
132 #include "gromacs/utility/cstringutil.h"
133 #include "gromacs/utility/fatalerror.h"
134 #include "gromacs/utility/logger.h"
135 #include "gromacs/utility/real.h"
136 #include "gromacs/utility/smalloc.h"
138 #include "integrator.h"
139 #include "replicaexchange.h"
142 #include "corewrap.h"
145 using gmx::SimulationSignaller;
147 void gmx::Integrator::do_md()
149 // TODO Historically, the EM and MD "integrators" used different
150 // names for the t_inputrec *parameter, but these must have the
151 // same name, now that it's a member of a struct. We use this ir
152 // alias to avoid a large ripple of nearly useless changes.
153 // t_inputrec is being replaced by IMdpOptionsProvider, so this
154 // will go away eventually.
155 t_inputrec *ir = inputrec;
156 int64_t step, step_rel;
157 double t = ir->init_t, t0 = ir->init_t, lam0[efptNR];
158 gmx_bool bGStatEveryStep, bGStat, bCalcVir, bCalcEnerStep, bCalcEner;
159 gmx_bool bNS, bNStList, bStopCM,
160 bFirstStep, bInitStep, bLastStep = FALSE;
161 gmx_bool bDoDHDL = FALSE, bDoFEP = FALSE, bDoExpanded = FALSE;
162 gmx_bool do_ene, do_log, do_verbose;
163 gmx_bool bMasterState;
164 int force_flags, cglo_flags;
165 tensor force_vir = {{0}}, shake_vir = {{0}}, total_vir = {{0}},
166 tmp_vir = {{0}}, pres = {{0}};
169 matrix parrinellorahmanMu, M;
170 gmx_repl_ex_t repl_ex = nullptr;
172 PaddedVector<gmx::RVec> f {};
173 gmx_global_stat_t gstat;
174 t_graph *graph = nullptr;
175 gmx_shellfc_t *shellfc;
176 gmx_bool bSumEkinhOld, bDoReplEx, bExchanged, bNeedRepartition;
177 gmx_bool bTemp, bPres, bTrotter;
179 rvec *cbuf = nullptr;
186 real saved_conserved_quantity = 0;
189 char sbuf[STEPSTRSIZE], sbuf2[STEPSTRSIZE];
191 /* PME load balancing data for GPU kernels */
192 gmx_bool bPMETune = FALSE;
193 gmx_bool bPMETunePrinting = FALSE;
195 bool bInteractiveMDstep = false;
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);
211 if (!mdrunOptions.writeConfout)
213 // This is on by default, and the main known use case for
214 // turning it off is for convenience in benchmarking, which is
215 // something that should not show up in the general user
217 GMX_LOG(mdlog.info).asParagraph().
218 appendText("The -noconfout functionality is deprecated, and may be removed in a future version.");
221 /* md-vv uses averaged full step velocities for T-control
222 md-vv-avek uses averaged half step velocities for T-control (but full step ekin for P control)
223 md uses averaged half step kinetic energies to determine temperature unless defined otherwise by GMX_EKIN_AVE_VEL; */
224 bTrotter = (EI_VV(ir->eI) && (inputrecNptTrotter(ir) || inputrecNphTrotter(ir) || inputrecNvtTrotter(ir)));
226 const bool bRerunMD = false;
227 int nstglobalcomm = mdrunOptions.globalCommunicationInterval;
229 nstglobalcomm = check_nstglobalcomm(mdlog, nstglobalcomm, ir, cr);
230 bGStatEveryStep = (nstglobalcomm == 1);
232 SimulationGroups *groups = &top_global->groups;
234 std::unique_ptr<EssentialDynamics> ed = nullptr;
235 if (opt2bSet("-ei", nfile, fnm) || observablesHistory->edsamHistory != nullptr)
237 /* Initialize essential dynamics sampling */
238 ed = init_edsam(mdlog,
239 opt2fn_null("-ei", nfile, fnm), opt2fn("-eo", nfile, fnm),
242 state_global, observablesHistory,
243 oenv, mdrunOptions.continuationOptions.appendFiles);
246 initialize_lambdas(fplog, *ir, MASTER(cr), &state_global->fep_state, state_global->lambda, lam0);
247 Update upd(ir, deform);
248 bool doSimulatedAnnealing = initSimulatedAnnealing(ir, &upd);
249 if (!mdrunOptions.continuationOptions.appendFiles)
251 pleaseCiteCouplingAlgorithms(fplog, *ir);
254 gmx_mdoutf *outf = init_mdoutf(fplog, nfile, fnm, mdrunOptions, cr, outputProvider, ir, top_global, oenv, wcycle);
255 gmx::EnergyOutput energyOutput;
256 energyOutput.prepare(mdoutf_get_fp_ene(outf), top_global, ir, mdoutf_get_fp_dhdl(outf));
258 /* Kinetic energy data */
259 std::unique_ptr<gmx_ekindata_t> eKinData = std::make_unique<gmx_ekindata_t>();
260 gmx_ekindata_t *ekind = eKinData.get();
261 init_ekindata(fplog, top_global, &(ir->opts), ekind);
262 /* Copy the cos acceleration to the groups struct */
263 ekind->cosacc.cos_accel = ir->cos_accel;
265 gstat = global_stat_init(ir);
267 /* Check for polarizable models and flexible constraints */
268 shellfc = init_shell_flexcon(fplog,
269 top_global, constr ? constr->numFlexibleConstraints() : 0,
270 ir->nstcalcenergy, DOMAINDECOMP(cr));
273 double io = compute_io(ir, top_global->natoms, *groups, energyOutput.numEnergyTerms(), 1);
274 if ((io > 2000) && MASTER(cr))
277 "\nWARNING: This run will generate roughly %.0f Mb of data\n\n",
282 // Local state only becomes valid now.
283 std::unique_ptr<t_state> stateInstance;
286 if (DOMAINDECOMP(cr))
288 dd_init_local_top(*top_global, &top);
290 stateInstance = std::make_unique<t_state>();
291 state = stateInstance.get();
292 dd_init_local_state(cr->dd, state_global, state);
294 /* Distribute the charge groups over the nodes from the master node */
295 dd_partition_system(fplog, mdlog, ir->init_step, cr, TRUE, 1,
296 state_global, *top_global, ir, imdSession,
297 state, &f, mdAtoms, &top, fr,
299 nrnb, nullptr, FALSE);
300 shouldCheckNumberOfBondedInteractions = true;
301 upd.setNumAtoms(state->natoms);
305 state_change_natoms(state_global, state_global->natoms);
306 f.resizeWithPadding(state_global->natoms);
307 /* Copy the pointer to the global state */
308 state = state_global;
310 /* Generate and initialize new topology */
311 mdAlgorithmsSetupAtomData(cr, ir, *top_global, &top, fr,
312 &graph, mdAtoms, constr, vsite, shellfc);
314 upd.setNumAtoms(state->natoms);
317 auto mdatoms = mdAtoms->mdatoms();
319 // NOTE: The global state is no longer used at this point.
320 // But state_global is still used as temporary storage space for writing
321 // the global state to file and potentially for replica exchange.
322 // (Global topology should persist.)
324 update_mdatoms(mdatoms, state->lambda[efptMASS]);
326 const ContinuationOptions &continuationOptions = mdrunOptions.continuationOptions;
327 bool startingFromCheckpoint = continuationOptions.startedFromCheckpoint;
331 /* Check nstexpanded here, because the grompp check was broken */
332 if (ir->expandedvals->nstexpanded % ir->nstcalcenergy != 0)
334 gmx_fatal(FARGS, "With expanded ensemble, nstexpanded should be a multiple of nstcalcenergy");
336 init_expanded_ensemble(startingFromCheckpoint, ir, state->dfhist);
341 if (startingFromCheckpoint)
343 /* Restore from energy history if appending to output files */
344 if (continuationOptions.appendFiles)
346 /* If no history is available (because a checkpoint is from before
347 * it was written) make a new one later, otherwise restore it.
349 if (observablesHistory->energyHistory)
351 energyOutput.restoreFromEnergyHistory(*observablesHistory->energyHistory);
354 else if (observablesHistory->energyHistory)
356 /* We might have read an energy history from checkpoint.
357 * As we are not appending, we want to restart the statistics.
358 * Free the allocated memory and reset the counts.
360 observablesHistory->energyHistory = {};
361 /* We might have read a pull history from checkpoint.
362 * We will still want to keep the statistics, so that the files
363 * can be joined and still be meaningful.
364 * This means that observablesHistory->pullHistory
365 * should not be reset.
369 if (!observablesHistory->energyHistory)
371 observablesHistory->energyHistory = std::make_unique<energyhistory_t>();
373 if (!observablesHistory->pullHistory)
375 observablesHistory->pullHistory = std::make_unique<PullHistory>();
377 /* Set the initial energy history */
378 energyOutput.fillEnergyHistory(observablesHistory->energyHistory.get());
381 preparePrevStepPullCom(ir, mdatoms, state, state_global, cr, startingFromCheckpoint);
383 // TODO: Remove this by converting AWH into a ForceProvider
384 auto awh = prepareAwhModule(fplog, *ir, state_global, cr, ms, startingFromCheckpoint,
386 opt2fn("-awh", nfile, fnm), ir->pull_work);
388 const bool useReplicaExchange = (replExParams.exchangeInterval > 0);
389 if (useReplicaExchange && MASTER(cr))
391 repl_ex = init_replica_exchange(fplog, ms, top_global->natoms, ir,
394 /* PME tuning is only supported in the Verlet scheme, with PME for
395 * Coulomb. It is not supported with only LJ PME. */
396 bPMETune = (mdrunOptions.tunePme && EEL_PME(fr->ic->eeltype) &&
397 !mdrunOptions.reproducible && ir->cutoff_scheme != ecutsGROUP);
399 pme_load_balancing_t *pme_loadbal = nullptr;
402 pme_loadbal_init(&pme_loadbal, cr, mdlog, *ir, state->box,
403 *fr->ic, *fr->nbv, fr->pmedata, fr->nbv->useGpu(),
407 if (!ir->bContinuation)
409 if (state->flags & (1 << estV))
411 auto v = makeArrayRef(state->v);
412 /* Set the velocities of vsites, shells and frozen atoms to zero */
413 for (i = 0; i < mdatoms->homenr; i++)
415 if (mdatoms->ptype[i] == eptVSite ||
416 mdatoms->ptype[i] == eptShell)
420 else if (mdatoms->cFREEZE)
422 for (m = 0; m < DIM; m++)
424 if (ir->opts.nFreeze[mdatoms->cFREEZE[i]][m])
435 /* Constrain the initial coordinates and velocities */
436 do_constrain_first(fplog, constr, ir, mdatoms, state);
440 /* Construct the virtual sites for the initial configuration */
441 construct_vsites(vsite, state->x.rvec_array(), ir->delta_t, nullptr,
442 top.idef.iparams, top.idef.il,
443 fr->ePBC, fr->bMolPBC, cr, state->box);
447 if (ir->efep != efepNO)
449 /* Set free energy calculation frequency as the greatest common
450 * denominator of nstdhdl and repl_ex_nst. */
451 nstfep = ir->fepvals->nstdhdl;
454 nstfep = gmx_greatest_common_divisor(ir->expandedvals->nstexpanded, nstfep);
456 if (useReplicaExchange)
458 nstfep = gmx_greatest_common_divisor(replExParams.exchangeInterval, nstfep);
462 /* Be REALLY careful about what flags you set here. You CANNOT assume
463 * this is the first step, since we might be restarting from a checkpoint,
464 * and in that case we should not do any modifications to the state.
466 bStopCM = (ir->comm_mode != ecmNO && !ir->bContinuation);
468 if (continuationOptions.haveReadEkin)
470 restore_ekinstate_from_state(cr, ekind, &state_global->ekinstate);
473 cglo_flags = (CGLO_INITIALIZATION | CGLO_TEMPERATURE | CGLO_GSTAT
474 | (EI_VV(ir->eI) ? CGLO_PRESSURE : 0)
475 | (EI_VV(ir->eI) ? CGLO_CONSTRAINT : 0)
476 | (continuationOptions.haveReadEkin ? CGLO_READEKIN : 0));
478 bSumEkinhOld = FALSE;
480 t_vcm vcm(top_global->groups, *ir);
481 reportComRemovalInfo(fplog, vcm);
483 /* To minimize communication, compute_globals computes the COM velocity
484 * and the kinetic energy for the velocities without COM motion removed.
485 * Thus to get the kinetic energy without the COM contribution, we need
486 * to call compute_globals twice.
488 for (int cgloIteration = 0; cgloIteration < (bStopCM ? 2 : 1); cgloIteration++)
490 int cglo_flags_iteration = cglo_flags;
491 if (bStopCM && cgloIteration == 0)
493 cglo_flags_iteration |= CGLO_STOPCM;
494 cglo_flags_iteration &= ~CGLO_TEMPERATURE;
496 compute_globals(fplog, gstat, cr, ir, fr, ekind, state, mdatoms, nrnb, &vcm,
497 nullptr, enerd, force_vir, shake_vir, total_vir, pres, mu_tot,
498 constr, &nullSignaller, state->box,
499 &totalNumberOfBondedInteractions, &bSumEkinhOld, cglo_flags_iteration
500 | (shouldCheckNumberOfBondedInteractions ? CGLO_CHECK_NUMBER_OF_BONDED_INTERACTIONS : 0));
502 checkNumberOfBondedInteractions(mdlog, cr, totalNumberOfBondedInteractions,
503 top_global, &top, state,
504 &shouldCheckNumberOfBondedInteractions);
505 if (ir->eI == eiVVAK)
507 /* a second call to get the half step temperature initialized as well */
508 /* we do the same call as above, but turn the pressure off -- internally to
509 compute_globals, this is recognized as a velocity verlet half-step
510 kinetic energy calculation. This minimized excess variables, but
511 perhaps loses some logic?*/
513 compute_globals(fplog, gstat, cr, ir, fr, ekind, state, mdatoms, nrnb, &vcm,
514 nullptr, enerd, force_vir, shake_vir, total_vir, pres, mu_tot,
515 constr, &nullSignaller, state->box,
516 nullptr, &bSumEkinhOld,
517 cglo_flags & ~CGLO_PRESSURE);
520 /* Calculate the initial half step temperature, and save the ekinh_old */
521 if (!continuationOptions.startedFromCheckpoint)
523 for (i = 0; (i < ir->opts.ngtc); i++)
525 copy_mat(ekind->tcstat[i].ekinh, ekind->tcstat[i].ekinh_old);
529 /* need to make an initiation call to get the Trotter variables set, as well as other constants for non-trotter
530 temperature control */
531 auto trotter_seq = init_npt_vars(ir, state, &MassQ, bTrotter);
535 if (!ir->bContinuation)
537 if (constr && ir->eConstrAlg == econtLINCS)
540 "RMS relative constraint deviation after constraining: %.2e\n",
543 if (EI_STATE_VELOCITY(ir->eI))
545 real temp = enerd->term[F_TEMP];
548 /* Result of Ekin averaged over velocities of -half
549 * and +half step, while we only have -half step here.
553 fprintf(fplog, "Initial temperature: %g K\n", temp);
558 fprintf(stderr, "starting mdrun '%s'\n",
559 *(top_global->name));
562 sprintf(tbuf, "%8.1f", (ir->init_step+ir->nsteps)*ir->delta_t);
566 sprintf(tbuf, "%s", "infinite");
568 if (ir->init_step > 0)
570 fprintf(stderr, "%s steps, %s ps (continuing from step %s, %8.1f ps).\n",
571 gmx_step_str(ir->init_step+ir->nsteps, sbuf), tbuf,
572 gmx_step_str(ir->init_step, sbuf2),
573 ir->init_step*ir->delta_t);
577 fprintf(stderr, "%s steps, %s ps.\n",
578 gmx_step_str(ir->nsteps, sbuf), tbuf);
580 fprintf(fplog, "\n");
583 walltime_accounting_start_time(walltime_accounting);
584 wallcycle_start(wcycle, ewcRUN);
585 print_start(fplog, cr, walltime_accounting, "mdrun");
588 /* safest point to do file checkpointing is here. More general point would be immediately before integrator call */
589 int chkpt_ret = fcCheckPointParallel( cr->nodeid,
593 gmx_fatal( 3, __FILE__, __LINE__, "Checkpoint error on step %d\n", 0 );
597 /***********************************************************
601 ************************************************************/
604 /* Skip the first Nose-Hoover integration when we get the state from tpx */
605 bInitStep = !startingFromCheckpoint || EI_VV(ir->eI);
606 bSumEkinhOld = FALSE;
608 bNeedRepartition = FALSE;
610 bool simulationsShareState = false;
611 int nstSignalComm = nstglobalcomm;
613 // TODO This implementation of ensemble orientation restraints is nasty because
614 // a user can't just do multi-sim with single-sim orientation restraints.
615 bool usingEnsembleRestraints = (fcd->disres.nsystems > 1) || ((ms != nullptr) && (fcd->orires.nr != 0));
616 bool awhUsesMultiSim = (ir->bDoAwh && ir->awhParams->shareBiasMultisim && (ms != nullptr));
618 // Replica exchange, ensemble restraints and AWH need all
619 // simulations to remain synchronized, so they need
620 // checkpoints and stop conditions to act on the same step, so
621 // the propagation of such signals must take place between
622 // simulations, not just within simulations.
623 // TODO: Make algorithm initializers set these flags.
624 simulationsShareState = useReplicaExchange || usingEnsembleRestraints || awhUsesMultiSim;
626 if (simulationsShareState)
628 // Inter-simulation signal communication does not need to happen
629 // often, so we use a minimum of 200 steps to reduce overhead.
630 const int c_minimumInterSimulationSignallingInterval = 200;
631 nstSignalComm = ((c_minimumInterSimulationSignallingInterval + nstglobalcomm - 1)/nstglobalcomm)*nstglobalcomm;
635 auto stopHandler = stopHandlerBuilder->getStopHandlerMD(
636 compat::not_null<SimulationSignal*>(&signals[eglsSTOPCOND]), simulationsShareState,
637 MASTER(cr), ir->nstlist, mdrunOptions.reproducible, nstSignalComm,
638 mdrunOptions.maximumHoursToRun, ir->nstlist == 0, fplog, step, bNS, walltime_accounting);
640 auto checkpointHandler = std::make_unique<CheckpointHandler>(
641 compat::make_not_null<SimulationSignal*>(&signals[eglsCHKPT]),
642 simulationsShareState, ir->nstlist == 0, MASTER(cr),
643 mdrunOptions.writeConfout, mdrunOptions.checkpointOptions.period);
645 const bool resetCountersIsLocal = true;
646 auto resetHandler = std::make_unique<ResetHandler>(
647 compat::make_not_null<SimulationSignal*>(&signals[eglsRESETCOUNTERS]), !resetCountersIsLocal,
648 ir->nsteps, MASTER(cr), mdrunOptions.timingOptions.resetHalfway,
649 mdrunOptions.maximumHoursToRun, mdlog, wcycle, walltime_accounting);
651 const DDBalanceRegionHandler ddBalanceRegionHandler(cr);
653 step = ir->init_step;
656 // TODO extract this to new multi-simulation module
657 if (MASTER(cr) && isMultiSim(ms) && !useReplicaExchange)
659 if (!multisim_int_all_are_equal(ms, ir->nsteps))
661 GMX_LOG(mdlog.warning).appendText(
662 "Note: The number of steps is not consistent across multi simulations,\n"
663 "but we are proceeding anyway!");
665 if (!multisim_int_all_are_equal(ms, ir->init_step))
667 GMX_LOG(mdlog.warning).appendText(
668 "Note: The initial step is not consistent across multi simulations,\n"
669 "but we are proceeding anyway!");
673 /* and stop now if we should */
674 bLastStep = (bLastStep || (ir->nsteps >= 0 && step_rel > ir->nsteps));
678 /* Determine if this is a neighbor search step */
679 bNStList = (ir->nstlist > 0 && step % ir->nstlist == 0);
681 if (bPMETune && bNStList)
683 /* PME grid + cut-off optimization with GPUs or PME nodes */
684 pme_loadbal_do(pme_loadbal, cr,
685 (mdrunOptions.verbose && MASTER(cr)) ? stderr : nullptr,
693 wallcycle_start(wcycle, ewcSTEP);
695 bLastStep = (step_rel == ir->nsteps);
696 t = t0 + step*ir->delta_t;
698 // TODO Refactor this, so that nstfep does not need a default value of zero
699 if (ir->efep != efepNO || ir->bSimTemp)
701 /* find and set the current lambdas */
702 setCurrentLambdasLocal(step, ir->fepvals, lam0, state);
704 bDoDHDL = do_per_step(step, ir->fepvals->nstdhdl);
705 bDoFEP = ((ir->efep != efepNO) && do_per_step(step, nstfep));
706 bDoExpanded = (do_per_step(step, ir->expandedvals->nstexpanded)
707 && (ir->bExpanded) && (step > 0) && (!startingFromCheckpoint));
710 bDoReplEx = (useReplicaExchange && (step > 0) && !bLastStep &&
711 do_per_step(step, replExParams.exchangeInterval));
713 if (doSimulatedAnnealing)
715 update_annealing_target_temp(ir, t, &upd);
718 /* Stop Center of Mass motion */
719 bStopCM = (ir->comm_mode != ecmNO && do_per_step(step, ir->nstcomm));
721 /* Determine whether or not to do Neighbour Searching */
722 bNS = (bFirstStep || bNStList || bExchanged || bNeedRepartition);
724 bLastStep = bLastStep || stopHandler->stoppingAfterCurrentStep(bNS);
726 /* do_log triggers energy and virial calculation. Because this leads
727 * to different code paths, forces can be different. Thus for exact
728 * continuation we should avoid extra log output.
729 * Note that the || bLastStep can result in non-exact continuation
730 * beyond the last step. But we don't consider that to be an issue.
732 do_log = do_per_step(step, ir->nstlog) || (bFirstStep && !startingFromCheckpoint) || bLastStep;
733 do_verbose = mdrunOptions.verbose &&
734 (step % mdrunOptions.verboseStepPrintInterval == 0 || bFirstStep || bLastStep);
736 if (bNS && !(bFirstStep && ir->bContinuation))
738 bMasterState = FALSE;
739 /* Correct the new box if it is too skewed */
740 if (inputrecDynamicBox(ir))
742 if (correct_box(fplog, step, state->box, graph))
747 if (DOMAINDECOMP(cr) && bMasterState)
749 dd_collect_state(cr->dd, state, state_global);
752 if (DOMAINDECOMP(cr))
754 /* Repartition the domain decomposition */
755 dd_partition_system(fplog, mdlog, step, cr,
756 bMasterState, nstglobalcomm,
757 state_global, *top_global, ir, imdSession,
758 state, &f, mdAtoms, &top, fr,
761 do_verbose && !bPMETunePrinting);
762 shouldCheckNumberOfBondedInteractions = true;
763 upd.setNumAtoms(state->natoms);
767 if (MASTER(cr) && do_log)
769 print_ebin_header(fplog, step, t); /* can we improve the information printed here? */
772 if (ir->efep != efepNO)
774 update_mdatoms(mdatoms, state->lambda[efptMASS]);
780 /* We need the kinetic energy at minus the half step for determining
781 * the full step kinetic energy and possibly for T-coupling.*/
782 /* This may not be quite working correctly yet . . . . */
783 compute_globals(fplog, gstat, cr, ir, fr, ekind, state, mdatoms, nrnb, &vcm,
784 wcycle, enerd, nullptr, nullptr, nullptr, nullptr, mu_tot,
785 constr, &nullSignaller, state->box,
786 &totalNumberOfBondedInteractions, &bSumEkinhOld,
787 CGLO_GSTAT | CGLO_TEMPERATURE | CGLO_CHECK_NUMBER_OF_BONDED_INTERACTIONS);
788 checkNumberOfBondedInteractions(mdlog, cr, totalNumberOfBondedInteractions,
789 top_global, &top, state,
790 &shouldCheckNumberOfBondedInteractions);
792 clear_mat(force_vir);
794 checkpointHandler->decideIfCheckpointingThisStep(bNS, bFirstStep, bLastStep);
796 /* Determine the energy and pressure:
797 * at nstcalcenergy steps and at energy output steps (set below).
799 if (EI_VV(ir->eI) && (!bInitStep))
801 bCalcEnerStep = do_per_step(step, ir->nstcalcenergy);
802 bCalcVir = bCalcEnerStep ||
803 (ir->epc != epcNO && (do_per_step(step, ir->nstpcouple) || do_per_step(step-1, ir->nstpcouple)));
807 bCalcEnerStep = do_per_step(step, ir->nstcalcenergy);
808 bCalcVir = bCalcEnerStep ||
809 (ir->epc != epcNO && do_per_step(step, ir->nstpcouple));
811 bCalcEner = bCalcEnerStep;
813 do_ene = (do_per_step(step, ir->nstenergy) || bLastStep);
815 if (do_ene || do_log || bDoReplEx)
821 /* Do we need global communication ? */
822 bGStat = (bCalcVir || bCalcEner || bStopCM ||
823 do_per_step(step, nstglobalcomm) ||
824 (EI_VV(ir->eI) && inputrecNvtTrotter(ir) && do_per_step(step-1, nstglobalcomm)));
826 force_flags = (GMX_FORCE_STATECHANGED |
827 ((inputrecDynamicBox(ir)) ? GMX_FORCE_DYNAMICBOX : 0) |
828 GMX_FORCE_ALLFORCES |
829 (bCalcVir ? GMX_FORCE_VIRIAL : 0) |
830 (bCalcEner ? GMX_FORCE_ENERGY : 0) |
831 (bDoFEP ? GMX_FORCE_DHDL : 0)
836 /* Now is the time to relax the shells */
837 relax_shell_flexcon(fplog, cr, ms, mdrunOptions.verbose,
838 enforcedRotation, step,
839 ir, imdSession, bNS, force_flags, &top,
841 state, f.arrayRefWithPadding(), force_vir, mdatoms,
843 shellfc, fr, ppForceWorkload, t, mu_tot,
845 ddBalanceRegionHandler);
849 /* The AWH history need to be saved _before_ doing force calculations where the AWH bias is updated
850 (or the AWH update will be performed twice for one step when continuing). It would be best to
851 call this update function from do_md_trajectory_writing but that would occur after do_force.
852 One would have to divide the update_awh function into one function applying the AWH force
853 and one doing the AWH bias update. The update AWH bias function could then be called after
854 do_md_trajectory_writing (then containing update_awh_history).
855 The checkpointing will in the future probably moved to the start of the md loop which will
856 rid of this issue. */
857 if (awh && checkpointHandler->isCheckpointingStep() && MASTER(cr))
859 awh->updateHistory(state_global->awhHistory.get());
862 /* The coordinates (x) are shifted (to get whole molecules)
864 * This is parallellized as well, and does communication too.
865 * Check comments in sim_util.c
867 do_force(fplog, cr, ms, ir, awh.get(), enforcedRotation, imdSession,
868 step, nrnb, wcycle, &top,
869 state->box, state->x.arrayRefWithPadding(), &state->hist,
870 f.arrayRefWithPadding(), force_vir, mdatoms, enerd, fcd,
871 state->lambda, graph,
872 fr, ppForceWorkload, vsite, mu_tot, t, ed ? ed->getLegacyED() : nullptr,
873 (bNS ? GMX_FORCE_NS : 0) | force_flags,
874 ddBalanceRegionHandler);
877 if (EI_VV(ir->eI) && !startingFromCheckpoint)
878 /* ############### START FIRST UPDATE HALF-STEP FOR VV METHODS############### */
880 rvec *vbuf = nullptr;
882 wallcycle_start(wcycle, ewcUPDATE);
883 if (ir->eI == eiVV && bInitStep)
885 /* if using velocity verlet with full time step Ekin,
886 * take the first half step only to compute the
887 * virial for the first step. From there,
888 * revert back to the initial coordinates
889 * so that the input is actually the initial step.
891 snew(vbuf, state->natoms);
892 copy_rvecn(state->v.rvec_array(), vbuf, 0, state->natoms); /* should make this better for parallelizing? */
896 /* this is for NHC in the Ekin(t+dt/2) version of vv */
897 trotter_update(ir, step, ekind, enerd, state, total_vir, mdatoms, &MassQ, trotter_seq, ettTSEQ1);
900 update_coords(step, ir, mdatoms, state, f.arrayRefWithPadding(), fcd,
901 ekind, M, &upd, etrtVELOCITY1,
904 wallcycle_stop(wcycle, ewcUPDATE);
905 constrain_velocities(step, nullptr,
909 bCalcVir, do_log, do_ene);
910 wallcycle_start(wcycle, ewcUPDATE);
911 /* if VV, compute the pressure and constraints */
912 /* For VV2, we strictly only need this if using pressure
913 * control, but we really would like to have accurate pressures
915 * Think about ways around this in the future?
916 * For now, keep this choice in comments.
918 /*bPres = (ir->eI==eiVV || inputrecNptTrotter(ir)); */
919 /*bTemp = ((ir->eI==eiVV &&(!bInitStep)) || (ir->eI==eiVVAK && inputrecNptTrotter(ir)));*/
921 bTemp = ((ir->eI == eiVV && (!bInitStep)) || (ir->eI == eiVVAK));
922 if (bCalcEner && ir->eI == eiVVAK)
926 /* for vv, the first half of the integration actually corresponds to the previous step.
927 So we need information from the last step in the first half of the integration */
928 if (bGStat || do_per_step(step-1, nstglobalcomm))
930 wallcycle_stop(wcycle, ewcUPDATE);
931 compute_globals(fplog, gstat, cr, ir, fr, ekind, state, mdatoms, nrnb, &vcm,
932 wcycle, enerd, force_vir, shake_vir, total_vir, pres, mu_tot,
933 constr, &nullSignaller, state->box,
934 &totalNumberOfBondedInteractions, &bSumEkinhOld,
935 (bGStat ? CGLO_GSTAT : 0)
936 | (bCalcEner ? CGLO_ENERGY : 0)
937 | (bTemp ? CGLO_TEMPERATURE : 0)
938 | (bPres ? CGLO_PRESSURE : 0)
939 | (bPres ? CGLO_CONSTRAINT : 0)
940 | (bStopCM ? CGLO_STOPCM : 0)
941 | (shouldCheckNumberOfBondedInteractions ? CGLO_CHECK_NUMBER_OF_BONDED_INTERACTIONS : 0)
944 /* explanation of above:
945 a) We compute Ekin at the full time step
946 if 1) we are using the AveVel Ekin, and it's not the
947 initial step, or 2) if we are using AveEkin, but need the full
948 time step kinetic energy for the pressure (always true now, since we want accurate statistics).
949 b) If we are using EkinAveEkin for the kinetic energy for the temperature control, we still feed in
950 EkinAveVel because it's needed for the pressure */
951 checkNumberOfBondedInteractions(mdlog, cr, totalNumberOfBondedInteractions,
952 top_global, &top, state,
953 &shouldCheckNumberOfBondedInteractions);
954 wallcycle_start(wcycle, ewcUPDATE);
956 /* temperature scaling and pressure scaling to produce the extended variables at t+dt */
961 m_add(force_vir, shake_vir, total_vir); /* we need the un-dispersion corrected total vir here */
962 trotter_update(ir, step, ekind, enerd, state, total_vir, mdatoms, &MassQ, trotter_seq, ettTSEQ2);
964 /* TODO This is only needed when we're about to write
965 * a checkpoint, because we use it after the restart
966 * (in a kludge?). But what should we be doing if
967 * startingFromCheckpoint or bInitStep are true? */
968 if (inputrecNptTrotter(ir) || inputrecNphTrotter(ir))
970 copy_mat(shake_vir, state->svir_prev);
971 copy_mat(force_vir, state->fvir_prev);
973 if (inputrecNvtTrotter(ir) && ir->eI == eiVV)
975 /* update temperature and kinetic energy now that step is over - this is the v(t+dt) point */
976 enerd->term[F_TEMP] = sum_ekin(&(ir->opts), ekind, nullptr, (ir->eI == eiVV), FALSE);
977 enerd->term[F_EKIN] = trace(ekind->ekin);
982 wallcycle_stop(wcycle, ewcUPDATE);
983 /* We need the kinetic energy at minus the half step for determining
984 * the full step kinetic energy and possibly for T-coupling.*/
985 /* This may not be quite working correctly yet . . . . */
986 compute_globals(fplog, gstat, cr, ir, fr, ekind, state, mdatoms, nrnb, &vcm,
987 wcycle, enerd, nullptr, nullptr, nullptr, nullptr, mu_tot,
988 constr, &nullSignaller, state->box,
989 nullptr, &bSumEkinhOld,
990 CGLO_GSTAT | CGLO_TEMPERATURE);
991 wallcycle_start(wcycle, ewcUPDATE);
994 /* if it's the initial step, we performed this first step just to get the constraint virial */
995 if (ir->eI == eiVV && bInitStep)
997 copy_rvecn(vbuf, state->v.rvec_array(), 0, state->natoms);
1000 wallcycle_stop(wcycle, ewcUPDATE);
1003 /* compute the conserved quantity */
1006 saved_conserved_quantity = NPT_energy(ir, state, &MassQ);
1009 last_ekin = enerd->term[F_EKIN];
1011 if ((ir->eDispCorr != edispcEnerPres) && (ir->eDispCorr != edispcAllEnerPres))
1013 saved_conserved_quantity -= enerd->term[F_DISPCORR];
1015 /* sum up the foreign energy and dhdl terms for vv. currently done every step so that dhdl is correct in the .edr */
1016 if (ir->efep != efepNO)
1018 sum_dhdl(enerd, state->lambda, ir->fepvals);
1022 /* ######## END FIRST UPDATE STEP ############## */
1023 /* ######## If doing VV, we now have v(dt) ###### */
1026 /* perform extended ensemble sampling in lambda - we don't
1027 actually move to the new state before outputting
1028 statistics, but if performing simulated tempering, we
1029 do update the velocities and the tau_t. */
1031 lamnew = ExpandedEnsembleDynamics(fplog, ir, enerd, state, &MassQ, state->fep_state, state->dfhist, step, state->v.rvec_array(), mdatoms);
1032 /* history is maintained in state->dfhist, but state_global is what is sent to trajectory and log output */
1035 copy_df_history(state_global->dfhist, state->dfhist);
1039 /* Now we have the energies and forces corresponding to the
1040 * coordinates at time t. We must output all of this before
1043 do_md_trajectory_writing(fplog, cr, nfile, fnm, step, step_rel, t,
1044 ir, state, state_global, observablesHistory,
1046 outf, energyOutput, ekind, f,
1047 checkpointHandler->isCheckpointingStep(),
1048 bRerunMD, bLastStep,
1049 mdrunOptions.writeConfout,
1051 /* Check if IMD step and do IMD communication, if bIMD is TRUE. */
1052 bInteractiveMDstep = imdSession->run(step, bNS, state->box, state->x.rvec_array(), t);
1054 /* kludge -- virial is lost with restart for MTTK NPT control. Must reload (saved earlier). */
1055 if (startingFromCheckpoint && (inputrecNptTrotter(ir) || inputrecNphTrotter(ir)))
1057 copy_mat(state->svir_prev, shake_vir);
1058 copy_mat(state->fvir_prev, force_vir);
1061 stopHandler->setSignal();
1062 resetHandler->setSignal(walltime_accounting);
1064 if (bGStat || !PAR(cr))
1066 /* In parallel we only have to check for checkpointing in steps
1067 * where we do global communication,
1068 * otherwise the other nodes don't know.
1070 checkpointHandler->setSignal(walltime_accounting);
1073 /* ######### START SECOND UPDATE STEP ################# */
1075 /* at the start of step, randomize or scale the velocities ((if vv. Restriction of Andersen controlled
1078 if (ETC_ANDERSEN(ir->etc)) /* keep this outside of update_tcouple because of the extra info required to pass */
1080 gmx_bool bIfRandomize;
1081 bIfRandomize = update_randomize_velocities(ir, step, cr, mdatoms, state->v, &upd, constr);
1082 /* if we have constraints, we have to remove the kinetic energy parallel to the bonds */
1083 if (constr && bIfRandomize)
1085 constrain_velocities(step, nullptr,
1089 bCalcVir, do_log, do_ene);
1092 /* Box is changed in update() when we do pressure coupling,
1093 * but we should still use the old box for energy corrections and when
1094 * writing it to the energy file, so it matches the trajectory files for
1095 * the same timestep above. Make a copy in a separate array.
1097 copy_mat(state->box, lastbox);
1101 wallcycle_start(wcycle, ewcUPDATE);
1102 /* UPDATE PRESSURE VARIABLES IN TROTTER FORMULATION WITH CONSTRAINTS */
1105 trotter_update(ir, step, ekind, enerd, state, total_vir, mdatoms, &MassQ, trotter_seq, ettTSEQ3);
1106 /* We can only do Berendsen coupling after we have summed
1107 * the kinetic energy or virial. Since the happens
1108 * in global_state after update, we should only do it at
1109 * step % nstlist = 1 with bGStatEveryStep=FALSE.
1114 update_tcouple(step, ir, state, ekind, &MassQ, mdatoms);
1115 update_pcouple_before_coordinates(fplog, step, ir, state,
1116 parrinellorahmanMu, M,
1122 /* velocity half-step update */
1123 update_coords(step, ir, mdatoms, state, f.arrayRefWithPadding(), fcd,
1124 ekind, M, &upd, etrtVELOCITY2,
1128 /* Above, initialize just copies ekinh into ekin,
1129 * it doesn't copy position (for VV),
1130 * and entire integrator for MD.
1133 if (ir->eI == eiVVAK)
1135 /* We probably only need md->homenr, not state->natoms */
1136 if (state->natoms > cbuf_nalloc)
1138 cbuf_nalloc = state->natoms;
1139 srenew(cbuf, cbuf_nalloc);
1141 copy_rvecn(as_rvec_array(state->x.data()), cbuf, 0, state->natoms);
1144 update_coords(step, ir, mdatoms, state, f.arrayRefWithPadding(), fcd,
1145 ekind, M, &upd, etrtPOSITION, cr, constr);
1146 wallcycle_stop(wcycle, ewcUPDATE);
1148 constrain_coordinates(step, &dvdl_constr, state,
1151 bCalcVir, do_log, do_ene);
1152 update_sd_second_half(step, &dvdl_constr, ir, mdatoms, state,
1153 cr, nrnb, wcycle, &upd, constr, do_log, do_ene);
1154 finish_update(ir, mdatoms,
1156 nrnb, wcycle, &upd, constr);
1158 if (ir->bPull && ir->pull->bSetPbcRefToPrevStepCOM)
1160 updatePrevStepPullCom(ir->pull_work, state);
1163 if (ir->eI == eiVVAK)
1165 /* erase F_EKIN and F_TEMP here? */
1166 /* just compute the kinetic energy at the half step to perform a trotter step */
1167 compute_globals(fplog, gstat, cr, ir, fr, ekind, state, mdatoms, nrnb, &vcm,
1168 wcycle, enerd, force_vir, shake_vir, total_vir, pres, mu_tot,
1169 constr, &nullSignaller, lastbox,
1170 nullptr, &bSumEkinhOld,
1171 (bGStat ? CGLO_GSTAT : 0) | CGLO_TEMPERATURE
1173 wallcycle_start(wcycle, ewcUPDATE);
1174 trotter_update(ir, step, ekind, enerd, state, total_vir, mdatoms, &MassQ, trotter_seq, ettTSEQ4);
1175 /* now we know the scaling, we can compute the positions again again */
1176 copy_rvecn(cbuf, as_rvec_array(state->x.data()), 0, state->natoms);
1178 update_coords(step, ir, mdatoms, state, f.arrayRefWithPadding(), fcd,
1179 ekind, M, &upd, etrtPOSITION, cr, constr);
1180 wallcycle_stop(wcycle, ewcUPDATE);
1182 /* do we need an extra constraint here? just need to copy out of as_rvec_array(state->v.data()) to upd->xp? */
1183 /* are the small terms in the shake_vir here due
1184 * to numerical errors, or are they important
1185 * physically? I'm thinking they are just errors, but not completely sure.
1186 * For now, will call without actually constraining, constr=NULL*/
1187 finish_update(ir, mdatoms,
1189 nrnb, wcycle, &upd, nullptr);
1193 /* this factor or 2 correction is necessary
1194 because half of the constraint force is removed
1195 in the vv step, so we have to double it. See
1196 the Redmine issue #1255. It is not yet clear
1197 if the factor of 2 is exact, or just a very
1198 good approximation, and this will be
1199 investigated. The next step is to see if this
1200 can be done adding a dhdl contribution from the
1201 rattle step, but this is somewhat more
1202 complicated with the current code. Will be
1203 investigated, hopefully for 4.6.3. However,
1204 this current solution is much better than
1205 having it completely wrong.
1207 enerd->term[F_DVDL_CONSTR] += 2*dvdl_constr;
1211 enerd->term[F_DVDL_CONSTR] += dvdl_constr;
1214 if (vsite != nullptr)
1216 wallcycle_start(wcycle, ewcVSITECONSTR);
1217 if (graph != nullptr)
1219 shift_self(graph, state->box, state->x.rvec_array());
1221 construct_vsites(vsite, state->x.rvec_array(), ir->delta_t, state->v.rvec_array(),
1222 top.idef.iparams, top.idef.il,
1223 fr->ePBC, fr->bMolPBC, cr, state->box);
1225 if (graph != nullptr)
1227 unshift_self(graph, state->box, state->x.rvec_array());
1229 wallcycle_stop(wcycle, ewcVSITECONSTR);
1232 /* ############## IF NOT VV, Calculate globals HERE ############ */
1233 /* With Leap-Frog we can skip compute_globals at
1234 * non-communication steps, but we need to calculate
1235 * the kinetic energy one step before communication.
1238 // Organize to do inter-simulation signalling on steps if
1239 // and when algorithms require it.
1240 bool doInterSimSignal = (simulationsShareState && do_per_step(step, nstSignalComm));
1242 if (bGStat || (!EI_VV(ir->eI) && do_per_step(step+1, nstglobalcomm)) || doInterSimSignal)
1244 // Since we're already communicating at this step, we
1245 // can propagate intra-simulation signals. Note that
1246 // check_nstglobalcomm has the responsibility for
1247 // choosing the value of nstglobalcomm that is one way
1248 // bGStat becomes true, so we can't get into a
1249 // situation where e.g. checkpointing can't be
1251 bool doIntraSimSignal = true;
1252 SimulationSignaller signaller(&signals, cr, ms, doInterSimSignal, doIntraSimSignal);
1254 compute_globals(fplog, gstat, cr, ir, fr, ekind, state, mdatoms, nrnb, &vcm,
1255 wcycle, enerd, force_vir, shake_vir, total_vir, pres, mu_tot,
1258 &totalNumberOfBondedInteractions, &bSumEkinhOld,
1259 (bGStat ? CGLO_GSTAT : 0)
1260 | (!EI_VV(ir->eI) && bCalcEner ? CGLO_ENERGY : 0)
1261 | (!EI_VV(ir->eI) && bStopCM ? CGLO_STOPCM : 0)
1262 | (!EI_VV(ir->eI) ? CGLO_TEMPERATURE : 0)
1263 | (!EI_VV(ir->eI) ? CGLO_PRESSURE : 0)
1265 | (shouldCheckNumberOfBondedInteractions ? CGLO_CHECK_NUMBER_OF_BONDED_INTERACTIONS : 0)
1267 checkNumberOfBondedInteractions(mdlog, cr, totalNumberOfBondedInteractions,
1268 top_global, &top, state,
1269 &shouldCheckNumberOfBondedInteractions);
1273 /* ############# END CALC EKIN AND PRESSURE ################# */
1275 /* Note: this is OK, but there are some numerical precision issues with using the convergence of
1276 the virial that should probably be addressed eventually. state->veta has better properies,
1277 but what we actually need entering the new cycle is the new shake_vir value. Ideally, we could
1278 generate the new shake_vir, but test the veta value for convergence. This will take some thought. */
1280 if (ir->efep != efepNO && !EI_VV(ir->eI))
1282 /* Sum up the foreign energy and dhdl terms for md and sd.
1283 Currently done every step so that dhdl is correct in the .edr */
1284 sum_dhdl(enerd, state->lambda, ir->fepvals);
1287 update_pcouple_after_coordinates(fplog, step, ir, mdatoms,
1288 pres, force_vir, shake_vir,
1292 /* ################# END UPDATE STEP 2 ################# */
1293 /* #### We now have r(t+dt) and v(t+dt/2) ############# */
1295 /* The coordinates (x) were unshifted in update */
1298 /* We will not sum ekinh_old,
1299 * so signal that we still have to do it.
1301 bSumEkinhOld = TRUE;
1306 /* ######### BEGIN PREPARING EDR OUTPUT ########### */
1308 /* use the directly determined last velocity, not actually the averaged half steps */
1309 if (bTrotter && ir->eI == eiVV)
1311 enerd->term[F_EKIN] = last_ekin;
1313 enerd->term[F_ETOT] = enerd->term[F_EPOT] + enerd->term[F_EKIN];
1315 if (integratorHasConservedEnergyQuantity(ir))
1319 enerd->term[F_ECONSERVED] = enerd->term[F_ETOT] + saved_conserved_quantity;
1323 enerd->term[F_ECONSERVED] = enerd->term[F_ETOT] + NPT_energy(ir, state, &MassQ);
1326 /* ######### END PREPARING EDR OUTPUT ########### */
1332 if (fplog && do_log && bDoExpanded)
1334 /* only needed if doing expanded ensemble */
1335 PrintFreeEnergyInfoToFile(fplog, ir->fepvals, ir->expandedvals, ir->bSimTemp ? ir->simtempvals : nullptr,
1336 state_global->dfhist, state->fep_state, ir->nstlog, step);
1340 energyOutput.addDataAtEnergyStep(bDoDHDL, bCalcEnerStep,
1341 t, mdatoms->tmass, enerd, state,
1342 ir->fepvals, ir->expandedvals, lastbox,
1343 shake_vir, force_vir, total_vir, pres,
1344 ekind, mu_tot, constr);
1348 energyOutput.recordNonEnergyStep();
1351 gmx_bool do_dr = do_per_step(step, ir->nstdisreout);
1352 gmx_bool do_or = do_per_step(step, ir->nstorireout);
1354 energyOutput.printStepToEnergyFile(mdoutf_get_fp_ene(outf), do_ene, do_dr, do_or,
1355 do_log ? fplog : nullptr,
1357 eprNORMAL, fcd, groups, &(ir->opts), awh.get());
1361 pull_print_output(ir->pull_work, step, t);
1364 if (do_per_step(step, ir->nstlog))
1366 if (fflush(fplog) != 0)
1368 gmx_fatal(FARGS, "Cannot flush logfile - maybe you are out of disk space?");
1374 /* Have to do this part _after_ outputting the logfile and the edr file */
1375 /* Gets written into the state at the beginning of next loop*/
1376 state->fep_state = lamnew;
1378 /* Print the remaining wall clock time for the run */
1379 if (isMasterSimMasterRank(ms, cr) &&
1380 (do_verbose || gmx_got_usr_signal()) &&
1385 fprintf(stderr, "\n");
1387 print_time(stderr, walltime_accounting, step, ir, cr);
1390 /* Ion/water position swapping.
1391 * Not done in last step since trajectory writing happens before this call
1392 * in the MD loop and exchanges would be lost anyway. */
1393 bNeedRepartition = FALSE;
1394 if ((ir->eSwapCoords != eswapNO) && (step > 0) && !bLastStep &&
1395 do_per_step(step, ir->swap->nstswap))
1397 bNeedRepartition = do_swapcoords(cr, step, t, ir, wcycle,
1398 as_rvec_array(state->x.data()),
1400 MASTER(cr) && mdrunOptions.verbose,
1403 if (bNeedRepartition && DOMAINDECOMP(cr))
1405 dd_collect_state(cr->dd, state, state_global);
1409 /* Replica exchange */
1413 bExchanged = replica_exchange(fplog, cr, ms, repl_ex,
1414 state_global, enerd,
1418 if ( (bExchanged || bNeedRepartition) && DOMAINDECOMP(cr) )
1420 dd_partition_system(fplog, mdlog, step, cr, TRUE, 1,
1421 state_global, *top_global, ir, imdSession,
1422 state, &f, mdAtoms, &top, fr,
1424 nrnb, wcycle, FALSE);
1425 shouldCheckNumberOfBondedInteractions = true;
1426 upd.setNumAtoms(state->natoms);
1431 startingFromCheckpoint = false;
1433 /* ####### SET VARIABLES FOR NEXT ITERATION IF THEY STILL NEED IT ###### */
1434 /* With all integrators, except VV, we need to retain the pressure
1435 * at the current step for coupling at the next step.
1437 if ((state->flags & (1<<estPRES_PREV)) &&
1439 (ir->nstpcouple > 0 && step % ir->nstpcouple == 0)))
1441 /* Store the pressure in t_state for pressure coupling
1442 * at the next MD step.
1444 copy_mat(pres, state->pres_prev);
1447 /* ####### END SET VARIABLES FOR NEXT ITERATION ###### */
1449 if ( (membed != nullptr) && (!bLastStep) )
1451 rescale_membed(step_rel, membed, as_rvec_array(state_global->x.data()));
1454 cycles = wallcycle_stop(wcycle, ewcSTEP);
1455 if (DOMAINDECOMP(cr) && wcycle)
1457 dd_cycles_add(cr->dd, cycles, ddCyclStep);
1460 /* increase the MD step number */
1464 resetHandler->resetCounters(
1465 step, step_rel, mdlog, fplog, cr, fr->nbv.get(),
1466 nrnb, fr->pmedata, pme_loadbal, wcycle, walltime_accounting);
1468 /* If bIMD is TRUE, the master updates the IMD energy record and sends positions to VMD client */
1469 imdSession->updateEnergyRecordAndSendPositionsAndEnergies(bInteractiveMDstep, step, bCalcEner);
1472 /* End of main MD loop */
1474 /* Closing TNG files can include compressing data. Therefore it is good to do that
1475 * before stopping the time measurements. */
1476 mdoutf_tng_close(outf);
1478 /* Stop measuring walltime */
1479 walltime_accounting_end_time(walltime_accounting);
1481 if (!thisRankHasDuty(cr, DUTY_PME))
1483 /* Tell the PME only node to finish */
1484 gmx_pme_send_finish(cr);
1489 if (ir->nstcalcenergy > 0)
1491 energyOutput.printStepToEnergyFile(mdoutf_get_fp_ene(outf), FALSE, FALSE, FALSE,
1493 eprAVER, fcd, groups, &(ir->opts), awh.get());
1500 pme_loadbal_done(pme_loadbal, fplog, mdlog, fr->nbv->useGpu());
1503 done_shellfc(fplog, shellfc, step_rel);
1505 if (useReplicaExchange && MASTER(cr))
1507 print_replica_exchange_statistics(fplog, repl_ex);
1510 // Clean up swapcoords
1511 if (ir->eSwapCoords != eswapNO)
1513 finish_swapcoords(ir->swap);
1516 walltime_accounting_set_nsteps_done(walltime_accounting, step_rel);
1518 global_stat_destroy(gstat);