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51 #include "thread_mpi/threads.h"
53 #include "gromacs/awh/awh.h"
54 #include "gromacs/commandline/filenm.h"
55 #include "gromacs/compat/make_unique.h"
56 #include "gromacs/domdec/domdec.h"
57 #include "gromacs/domdec/domdec_network.h"
58 #include "gromacs/domdec/domdec_struct.h"
59 #include "gromacs/essentialdynamics/edsam.h"
60 #include "gromacs/ewald/pme.h"
61 #include "gromacs/ewald/pme-load-balancing.h"
62 #include "gromacs/fileio/trxio.h"
63 #include "gromacs/gmxlib/network.h"
64 #include "gromacs/gmxlib/nrnb.h"
65 #include "gromacs/gpu_utils/gpu_utils.h"
66 #include "gromacs/imd/imd.h"
67 #include "gromacs/listed-forces/manage-threading.h"
68 #include "gromacs/math/functions.h"
69 #include "gromacs/math/utilities.h"
70 #include "gromacs/math/vec.h"
71 #include "gromacs/math/vectypes.h"
72 #include "gromacs/mdlib/compute_io.h"
73 #include "gromacs/mdlib/constr.h"
74 #include "gromacs/mdlib/ebin.h"
75 #include "gromacs/mdlib/expanded.h"
76 #include "gromacs/mdlib/force.h"
77 #include "gromacs/mdlib/force_flags.h"
78 #include "gromacs/mdlib/forcerec.h"
79 #include "gromacs/mdlib/md_support.h"
80 #include "gromacs/mdlib/mdatoms.h"
81 #include "gromacs/mdlib/mdebin.h"
82 #include "gromacs/mdlib/mdoutf.h"
83 #include "gromacs/mdlib/mdrun.h"
84 #include "gromacs/mdlib/mdsetup.h"
85 #include "gromacs/mdlib/nb_verlet.h"
86 #include "gromacs/mdlib/nbnxn_gpu_data_mgmt.h"
87 #include "gromacs/mdlib/ns.h"
88 #include "gromacs/mdlib/shellfc.h"
89 #include "gromacs/mdlib/sighandler.h"
90 #include "gromacs/mdlib/sim_util.h"
91 #include "gromacs/mdlib/simulationsignal.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/mdtypes/awh-history.h"
98 #include "gromacs/mdtypes/commrec.h"
99 #include "gromacs/mdtypes/df_history.h"
100 #include "gromacs/mdtypes/energyhistory.h"
101 #include "gromacs/mdtypes/fcdata.h"
102 #include "gromacs/mdtypes/forcerec.h"
103 #include "gromacs/mdtypes/group.h"
104 #include "gromacs/mdtypes/inputrec.h"
105 #include "gromacs/mdtypes/interaction_const.h"
106 #include "gromacs/mdtypes/md_enums.h"
107 #include "gromacs/mdtypes/mdatom.h"
108 #include "gromacs/mdtypes/observableshistory.h"
109 #include "gromacs/mdtypes/state.h"
110 #include "gromacs/pbcutil/mshift.h"
111 #include "gromacs/pbcutil/pbc.h"
112 #include "gromacs/pulling/pull.h"
113 #include "gromacs/swap/swapcoords.h"
114 #include "gromacs/timing/wallcycle.h"
115 #include "gromacs/timing/walltime_accounting.h"
116 #include "gromacs/topology/atoms.h"
117 #include "gromacs/topology/idef.h"
118 #include "gromacs/topology/mtop_util.h"
119 #include "gromacs/topology/topology.h"
120 #include "gromacs/trajectory/trajectoryframe.h"
121 #include "gromacs/utility/basedefinitions.h"
122 #include "gromacs/utility/cstringutil.h"
123 #include "gromacs/utility/fatalerror.h"
124 #include "gromacs/utility/logger.h"
125 #include "gromacs/utility/real.h"
126 #include "gromacs/utility/smalloc.h"
133 #include "corewrap.h"
136 using gmx::SimulationSignaller;
138 /*! \brief Check whether bonded interactions are missing, if appropriate
140 * \param[in] fplog Log file pointer
141 * \param[in] cr Communication object
142 * \param[in] totalNumberOfBondedInteractions Result of the global reduction over the number of bonds treated in each domain
143 * \param[in] top_global Global topology for the error message
144 * \param[in] top_local Local topology for the error message
145 * \param[in] state Global state for the error message
146 * \param[inout] shouldCheckNumberOfBondedInteractions Whether we should do the check.
148 * \return Nothing, except that shouldCheckNumberOfBondedInteractions
149 * is always set to false after exit.
151 static void checkNumberOfBondedInteractions(FILE *fplog, t_commrec *cr, int totalNumberOfBondedInteractions,
152 gmx_mtop_t *top_global, gmx_localtop_t *top_local, t_state *state,
153 bool *shouldCheckNumberOfBondedInteractions)
155 if (*shouldCheckNumberOfBondedInteractions)
157 if (totalNumberOfBondedInteractions != cr->dd->nbonded_global)
159 dd_print_missing_interactions(fplog, cr, totalNumberOfBondedInteractions, top_global, top_local, state); // Does not return
161 *shouldCheckNumberOfBondedInteractions = false;
165 static void reset_all_counters(FILE *fplog, const gmx::MDLogger &mdlog, t_commrec *cr,
167 gmx_int64_t *step_rel, t_inputrec *ir,
168 gmx_wallcycle_t wcycle, t_nrnb *nrnb,
169 gmx_walltime_accounting_t walltime_accounting,
170 struct nonbonded_verlet_t *nbv,
171 struct gmx_pme_t *pme)
173 char sbuf[STEPSTRSIZE];
175 /* Reset all the counters related to performance over the run */
176 GMX_LOG(mdlog.warning).asParagraph().appendTextFormatted(
177 "step %s: resetting all time and cycle counters",
178 gmx_step_str(step, sbuf));
182 nbnxn_gpu_reset_timings(nbv);
185 if (pme_gpu_task_enabled(pme))
187 pme_gpu_reset_timings(pme);
190 if (use_GPU(nbv) || pme_gpu_task_enabled(pme))
195 wallcycle_stop(wcycle, ewcRUN);
196 wallcycle_reset_all(wcycle);
197 if (DOMAINDECOMP(cr))
199 reset_dd_statistics_counters(cr->dd);
202 ir->init_step += *step_rel;
203 ir->nsteps -= *step_rel;
205 wallcycle_start(wcycle, ewcRUN);
206 walltime_accounting_start(walltime_accounting);
207 print_date_and_time(fplog, cr->nodeid, "Restarted time", gmx_gettime());
210 /*! \brief Copy the state from \p rerunFrame to \p globalState and, if requested, construct vsites
212 * \param[in] rerunFrame The trajectory frame to compute energy/forces for
213 * \param[in,out] globalState The global state container
214 * \param[in] constructVsites When true, vsite coordinates are constructed
215 * \param[in] vsite Vsite setup, can be nullptr when \p constructVsites = false
216 * \param[in] idef Topology parameters, used for constructing vsites
217 * \param[in] timeStep Time step, used for constructing vsites
218 * \param[in] forceRec Force record, used for constructing vsites
219 * \param[in,out] graph The molecular graph, used for constructing vsites when != nullptr
220 * \param[in,out] warnWhenNoV When true, issue a warning when no velocities are present in \p rerunFrame; is set to false when a warning was issued
222 static void prepareRerunState(const t_trxframe &rerunFrame,
223 t_state *globalState,
224 bool constructVsites,
225 const gmx_vsite_t *vsite,
228 const t_forcerec &forceRec,
230 gmx_bool *warnWhenNoV)
232 for (int i = 0; i < globalState->natoms; i++)
234 copy_rvec(rerunFrame.x[i], globalState->x[i]);
238 for (int i = 0; i < globalState->natoms; i++)
240 copy_rvec(rerunFrame.v[i], globalState->v[i]);
245 for (int i = 0; i < globalState->natoms; i++)
247 clear_rvec(globalState->v[i]);
251 fprintf(stderr, "\nWARNING: Some frames do not contain velocities.\n"
252 " Ekin, temperature and pressure are incorrect,\n"
253 " the virial will be incorrect when constraints are present.\n"
255 *warnWhenNoV = FALSE;
258 copy_mat(rerunFrame.box, globalState->box);
262 GMX_ASSERT(vsite, "Need valid vsite for constructing vsites");
266 /* Following is necessary because the graph may get out of sync
267 * with the coordinates if we only have every N'th coordinate set
269 mk_mshift(nullptr, graph, forceRec.ePBC, globalState->box, as_rvec_array(globalState->x.data()));
270 shift_self(graph, globalState->box, as_rvec_array(globalState->x.data()));
272 construct_vsites(vsite, as_rvec_array(globalState->x.data()), timeStep, as_rvec_array(globalState->v.data()),
273 idef.iparams, idef.il,
274 forceRec.ePBC, forceRec.bMolPBC, nullptr, globalState->box);
277 unshift_self(graph, globalState->box, as_rvec_array(globalState->x.data()));
283 \copydoc integrator_t (FILE *fplog, t_commrec *cr, const gmx::MDLogger &mdlog,
284 int nfile, const t_filenm fnm[],
285 const gmx_output_env_t *oenv,
286 const MdrunOptions &mdrunOptions,
287 gmx_vsite_t *vsite, gmx_constr_t constr,
288 gmx::IMDOutputProvider *outputProvider,
289 t_inputrec *inputrec,
290 gmx_mtop_t *top_global, t_fcdata *fcd,
291 t_state *state_global,
293 t_nrnb *nrnb, gmx_wallcycle_t wcycle,
295 const ReplicaExchangeParameters &replExParams,
296 gmx_membed_t *membed,
297 gmx_walltime_accounting_t walltime_accounting)
299 double gmx::do_md(FILE *fplog, t_commrec *cr, const gmx::MDLogger &mdlog,
300 int nfile, const t_filenm fnm[],
301 const gmx_output_env_t *oenv,
302 const MdrunOptions &mdrunOptions,
303 gmx_vsite_t *vsite, gmx_constr_t constr,
304 gmx::IMDOutputProvider *outputProvider,
306 gmx_mtop_t *top_global,
308 t_state *state_global,
309 ObservablesHistory *observablesHistory,
310 gmx::MDAtoms *mdAtoms,
311 t_nrnb *nrnb, gmx_wallcycle_t wcycle,
313 const ReplicaExchangeParameters &replExParams,
314 gmx_membed_t *membed,
315 gmx_walltime_accounting_t walltime_accounting)
317 gmx_mdoutf_t outf = nullptr;
318 gmx_int64_t step, step_rel;
320 double t, t0, lam0[efptNR];
321 gmx_bool bGStatEveryStep, bGStat, bCalcVir, bCalcEnerStep, bCalcEner;
322 gmx_bool bNS, bNStList, bSimAnn, bStopCM,
323 bFirstStep, bInitStep, bLastStep = FALSE,
324 bBornRadii, bUsingEnsembleRestraints;
325 gmx_bool bDoDHDL = FALSE, bDoFEP = FALSE, bDoExpanded = FALSE;
326 gmx_bool do_ene, do_log, do_verbose, bRerunWarnNoV = TRUE,
327 bForceUpdate = FALSE, bCPT;
328 gmx_bool bMasterState;
329 int force_flags, cglo_flags;
330 tensor force_vir, shake_vir, total_vir, tmp_vir, pres;
335 matrix parrinellorahmanMu, M;
337 gmx_repl_ex_t repl_ex = nullptr;
340 t_mdebin *mdebin = nullptr;
341 gmx_enerdata_t *enerd;
342 PaddedRVecVector f {};
343 gmx_global_stat_t gstat;
344 gmx_update_t *upd = nullptr;
345 t_graph *graph = nullptr;
346 gmx_groups_t *groups;
347 gmx_ekindata_t *ekind;
348 gmx_shellfc_t *shellfc;
349 gmx_bool bSumEkinhOld, bDoReplEx, bExchanged, bNeedRepartition;
350 gmx_bool bResetCountersHalfMaxH = FALSE;
351 gmx_bool bTemp, bPres, bTrotter;
353 rvec *cbuf = nullptr;
360 real saved_conserved_quantity = 0;
364 char sbuf[STEPSTRSIZE], sbuf2[STEPSTRSIZE];
365 int handled_stop_condition = gmx_stop_cond_none; /* compare to get_stop_condition*/
368 /* PME load balancing data for GPU kernels */
369 pme_load_balancing_t *pme_loadbal = nullptr;
370 gmx_bool bPMETune = FALSE;
371 gmx_bool bPMETunePrinting = FALSE;
374 gmx_bool bIMDstep = FALSE;
377 /* Temporary addition for FAHCORE checkpointing */
380 /* Domain decomposition could incorrectly miss a bonded
381 interaction, but checking for that requires a global
382 communication stage, which does not otherwise happen in DD
383 code. So we do that alongside the first global energy reduction
384 after a new DD is made. These variables handle whether the
385 check happens, and the result it returns. */
386 bool shouldCheckNumberOfBondedInteractions = false;
387 int totalNumberOfBondedInteractions = -1;
389 SimulationSignals signals;
390 // Most global communnication stages don't propagate mdrun
391 // signals, and will use this object to achieve that.
392 SimulationSignaller nullSignaller(nullptr, nullptr, false, false);
394 if (mdrunOptions.timingOptions.resetHalfway)
398 /* Signal to reset the counters half the simulation steps. */
399 wcycle_set_reset_counters(wcycle, ir->nsteps/2);
401 /* Signal to reset the counters halfway the simulation time. */
402 bResetCountersHalfMaxH = (mdrunOptions.maximumHoursToRun > 0);
405 /* md-vv uses averaged full step velocities for T-control
406 md-vv-avek uses averaged half step velocities for T-control (but full step ekin for P control)
407 md uses averaged half step kinetic energies to determine temperature unless defined otherwise by GMX_EKIN_AVE_VEL; */
408 bTrotter = (EI_VV(ir->eI) && (inputrecNptTrotter(ir) || inputrecNphTrotter(ir) || inputrecNvtTrotter(ir)));
410 const gmx_bool bRerunMD = mdrunOptions.rerun;
411 int nstglobalcomm = mdrunOptions.globalCommunicationInterval;
415 /* Since we don't know if the frames read are related in any way,
416 * rebuild the neighborlist at every step.
419 ir->nstcalcenergy = 1;
423 nstglobalcomm = check_nstglobalcomm(mdlog, nstglobalcomm, ir);
424 bGStatEveryStep = (nstglobalcomm == 1);
428 ir->nstxout_compressed = 0;
430 groups = &top_global->groups;
432 gmx_edsam *ed = nullptr;
433 if (opt2bSet("-ei", nfile, fnm) || observablesHistory->edsamHistory != nullptr)
435 /* Initialize essential dynamics sampling */
436 ed = init_edsam(opt2fn_null("-ei", nfile, fnm), opt2fn("-eo", nfile, fnm),
439 state_global, observablesHistory,
440 oenv, mdrunOptions.continuationOptions.appendFiles);
443 if (ir->eSwapCoords != eswapNO)
445 /* Initialize ion swapping code */
446 init_swapcoords(fplog, ir, opt2fn_master("-swap", nfile, fnm, cr),
448 state_global, observablesHistory,
449 cr, oenv, mdrunOptions);
453 init_md(fplog, cr, outputProvider, ir, oenv, mdrunOptions,
454 &t, &t0, state_global, lam0,
455 nrnb, top_global, &upd,
456 nfile, fnm, &outf, &mdebin,
457 force_vir, shake_vir, mu_tot, &bSimAnn, &vcm, wcycle);
459 clear_mat(total_vir);
461 /* Energy terms and groups */
463 init_enerdata(top_global->groups.grps[egcENER].nr, ir->fepvals->n_lambda,
466 /* Kinetic energy data */
468 init_ekindata(fplog, top_global, &(ir->opts), ekind);
469 /* Copy the cos acceleration to the groups struct */
470 ekind->cosacc.cos_accel = ir->cos_accel;
472 gstat = global_stat_init(ir);
474 /* Check for polarizable models and flexible constraints */
475 shellfc = init_shell_flexcon(fplog,
476 top_global, n_flexible_constraints(constr),
477 ir->nstcalcenergy, DOMAINDECOMP(cr));
479 if (shellfc && ir->nstcalcenergy != 1)
481 gmx_fatal(FARGS, "You have nstcalcenergy set to a value (%d) that is different from 1.\nThis is not supported in combinations with shell particles.\nPlease make a new tpr file.", ir->nstcalcenergy);
483 if (shellfc && DOMAINDECOMP(cr))
485 gmx_fatal(FARGS, "Shell particles are not implemented with domain decomposition, use a single rank");
487 if (shellfc && ir->bDoAwh)
489 gmx_fatal(FARGS, "AWH biasing does not support shell particles.");
492 if (inputrecDeform(ir))
494 tMPI_Thread_mutex_lock(&deform_init_box_mutex);
495 set_deform_reference_box(upd,
496 deform_init_init_step_tpx,
497 deform_init_box_tpx);
498 tMPI_Thread_mutex_unlock(&deform_init_box_mutex);
502 double io = compute_io(ir, top_global->natoms, groups, mdebin->ebin->nener, 1);
503 if ((io > 2000) && MASTER(cr))
506 "\nWARNING: This run will generate roughly %.0f Mb of data\n\n",
511 // Local state only becomes valid now.
512 std::unique_ptr<t_state> stateInstance;
515 if (DOMAINDECOMP(cr))
517 top = dd_init_local_top(top_global);
519 stateInstance = gmx::compat::make_unique<t_state>();
520 state = stateInstance.get();
521 dd_init_local_state(cr->dd, state_global, state);
525 state_change_natoms(state_global, state_global->natoms);
526 /* We need to allocate one element extra, since we might use
527 * (unaligned) 4-wide SIMD loads to access rvec entries.
529 f.resize(gmx::paddedRVecVectorSize(state_global->natoms));
530 /* Copy the pointer to the global state */
531 state = state_global;
534 mdAlgorithmsSetupAtomData(cr, ir, top_global, top, fr,
535 &graph, mdAtoms, vsite, shellfc);
537 update_realloc(upd, state->natoms);
540 /* Set up interactive MD (IMD) */
541 init_IMD(ir, cr, top_global, fplog, ir->nstcalcenergy, MASTER(cr) ? as_rvec_array(state_global->x.data()) : nullptr,
542 nfile, fnm, oenv, mdrunOptions);
544 if (DOMAINDECOMP(cr))
546 /* Distribute the charge groups over the nodes from the master node */
547 dd_partition_system(fplog, ir->init_step, cr, TRUE, 1,
548 state_global, top_global, ir,
549 state, &f, mdAtoms, top, fr,
551 nrnb, nullptr, FALSE);
552 shouldCheckNumberOfBondedInteractions = true;
553 update_realloc(upd, state->natoms);
556 auto mdatoms = mdAtoms->mdatoms();
558 // NOTE: The global state is no longer used at this point.
559 // But state_global is still used as temporary storage space for writing
560 // the global state to file and potentially for replica exchange.
561 // (Global topology should persist.)
563 update_mdatoms(mdatoms, state->lambda[efptMASS]);
565 const ContinuationOptions &continuationOptions = mdrunOptions.continuationOptions;
566 bool startingFromCheckpoint = continuationOptions.startedFromCheckpoint;
570 init_expanded_ensemble(startingFromCheckpoint, ir, state->dfhist);
575 if (startingFromCheckpoint)
577 /* Update mdebin with energy history if appending to output files */
578 if (continuationOptions.appendFiles)
580 restore_energyhistory_from_state(mdebin, observablesHistory->energyHistory.get());
582 else if (observablesHistory->energyHistory.get() != nullptr)
584 /* We might have read an energy history from checkpoint.
585 * As we are not appending, we want to restart the statistics.
586 * Free the allocated memory and reset the counts.
588 observablesHistory->energyHistory = {};
591 if (observablesHistory->energyHistory.get() == nullptr)
593 observablesHistory->energyHistory = std::unique_ptr<energyhistory_t>(new energyhistory_t {});
595 /* Set the initial energy history in state by updating once */
596 update_energyhistory(observablesHistory->energyHistory.get(), mdebin);
599 /* Initialize constraints */
600 if (constr && !DOMAINDECOMP(cr))
602 set_constraints(constr, top, ir, mdatoms, cr);
605 /* Initialize AWH and restore state from history in checkpoint if needed. */
608 ir->awh = new gmx::Awh(fplog, *ir, cr, *ir->awhParams, opt2fn("-awh", nfile, fnm), ir->pull_work);
610 if (startingFromCheckpoint)
612 /* Restore the AWH history read from checkpoint */
613 ir->awh->restoreStateFromHistory(MASTER(cr) ? state_global->awhHistory.get() : nullptr);
617 /* Initialize the AWH history here */
618 state_global->awhHistory = ir->awh->initHistoryFromState();
622 const bool useReplicaExchange = (replExParams.exchangeInterval > 0);
623 if (useReplicaExchange && MASTER(cr))
625 repl_ex = init_replica_exchange(fplog, cr->ms, top_global->natoms, ir,
629 /* PME tuning is only supported in the Verlet scheme, with PME for
630 * Coulomb. It is not supported with only LJ PME, or for
632 bPMETune = (mdrunOptions.tunePme && EEL_PME(fr->ic->eeltype) && !bRerunMD &&
633 !mdrunOptions.reproducible && ir->cutoff_scheme != ecutsGROUP);
636 pme_loadbal_init(&pme_loadbal, cr, mdlog, ir, state->box,
637 fr->ic, fr->nbv->listParams.get(), fr->pmedata, use_GPU(fr->nbv),
641 if (!ir->bContinuation && !bRerunMD)
643 if (state->flags & (1 << estV))
645 /* Set the velocities of vsites, shells and frozen atoms to zero */
646 for (i = 0; i < mdatoms->homenr; i++)
648 if (mdatoms->ptype[i] == eptVSite ||
649 mdatoms->ptype[i] == eptShell)
651 clear_rvec(state->v[i]);
653 else if (mdatoms->cFREEZE)
655 for (m = 0; m < DIM; m++)
657 if (ir->opts.nFreeze[mdatoms->cFREEZE[i]][m])
668 /* Constrain the initial coordinates and velocities */
669 do_constrain_first(fplog, constr, ir, mdatoms, state,
674 /* Construct the virtual sites for the initial configuration */
675 construct_vsites(vsite, as_rvec_array(state->x.data()), ir->delta_t, nullptr,
676 top->idef.iparams, top->idef.il,
677 fr->ePBC, fr->bMolPBC, cr, state->box);
681 if (ir->efep != efepNO)
683 /* Set free energy calculation frequency as the greatest common
684 * denominator of nstdhdl and repl_ex_nst. */
685 nstfep = ir->fepvals->nstdhdl;
688 nstfep = gmx_greatest_common_divisor(ir->expandedvals->nstexpanded, nstfep);
690 if (useReplicaExchange)
692 nstfep = gmx_greatest_common_divisor(replExParams.exchangeInterval, nstfep);
696 /* Be REALLY careful about what flags you set here. You CANNOT assume
697 * this is the first step, since we might be restarting from a checkpoint,
698 * and in that case we should not do any modifications to the state.
700 bStopCM = (ir->comm_mode != ecmNO && !ir->bContinuation);
702 if (continuationOptions.haveReadEkin)
704 restore_ekinstate_from_state(cr, ekind, &state_global->ekinstate);
707 cglo_flags = (CGLO_INITIALIZATION | CGLO_TEMPERATURE | CGLO_GSTAT
708 | (EI_VV(ir->eI) ? CGLO_PRESSURE : 0)
709 | (EI_VV(ir->eI) ? CGLO_CONSTRAINT : 0)
710 | (continuationOptions.haveReadEkin ? CGLO_READEKIN : 0));
712 bSumEkinhOld = FALSE;
713 /* To minimize communication, compute_globals computes the COM velocity
714 * and the kinetic energy for the velocities without COM motion removed.
715 * Thus to get the kinetic energy without the COM contribution, we need
716 * to call compute_globals twice.
718 for (int cgloIteration = 0; cgloIteration < (bStopCM ? 2 : 1); cgloIteration++)
720 int cglo_flags_iteration = cglo_flags;
721 if (bStopCM && cgloIteration == 0)
723 cglo_flags_iteration |= CGLO_STOPCM;
724 cglo_flags_iteration &= ~CGLO_TEMPERATURE;
726 compute_globals(fplog, gstat, cr, ir, fr, ekind, state, mdatoms, nrnb, vcm,
727 nullptr, enerd, force_vir, shake_vir, total_vir, pres, mu_tot,
728 constr, &nullSignaller, state->box,
729 &totalNumberOfBondedInteractions, &bSumEkinhOld, cglo_flags_iteration
730 | (shouldCheckNumberOfBondedInteractions ? CGLO_CHECK_NUMBER_OF_BONDED_INTERACTIONS : 0));
732 checkNumberOfBondedInteractions(fplog, cr, totalNumberOfBondedInteractions,
733 top_global, top, state,
734 &shouldCheckNumberOfBondedInteractions);
735 if (ir->eI == eiVVAK)
737 /* a second call to get the half step temperature initialized as well */
738 /* we do the same call as above, but turn the pressure off -- internally to
739 compute_globals, this is recognized as a velocity verlet half-step
740 kinetic energy calculation. This minimized excess variables, but
741 perhaps loses some logic?*/
743 compute_globals(fplog, gstat, cr, ir, fr, ekind, state, mdatoms, nrnb, vcm,
744 nullptr, enerd, force_vir, shake_vir, total_vir, pres, mu_tot,
745 constr, &nullSignaller, state->box,
746 nullptr, &bSumEkinhOld,
747 cglo_flags & ~CGLO_PRESSURE);
750 /* Calculate the initial half step temperature, and save the ekinh_old */
751 if (!continuationOptions.startedFromCheckpoint)
753 for (i = 0; (i < ir->opts.ngtc); i++)
755 copy_mat(ekind->tcstat[i].ekinh, ekind->tcstat[i].ekinh_old);
759 /* need to make an initiation call to get the Trotter variables set, as well as other constants for non-trotter
760 temperature control */
761 trotter_seq = init_npt_vars(ir, state, &MassQ, bTrotter);
765 if (!ir->bContinuation)
767 if (constr && ir->eConstrAlg == econtLINCS)
770 "RMS relative constraint deviation after constraining: %.2e\n",
771 constr_rmsd(constr));
773 if (EI_STATE_VELOCITY(ir->eI))
775 real temp = enerd->term[F_TEMP];
778 /* Result of Ekin averaged over velocities of -half
779 * and +half step, while we only have -half step here.
783 fprintf(fplog, "Initial temperature: %g K\n", temp);
789 fprintf(stderr, "starting md rerun '%s', reading coordinates from"
790 " input trajectory '%s'\n\n",
791 *(top_global->name), opt2fn("-rerun", nfile, fnm));
792 if (mdrunOptions.verbose)
794 fprintf(stderr, "Calculated time to finish depends on nsteps from "
795 "run input file,\nwhich may not correspond to the time "
796 "needed to process input trajectory.\n\n");
802 fprintf(stderr, "starting mdrun '%s'\n",
803 *(top_global->name));
806 sprintf(tbuf, "%8.1f", (ir->init_step+ir->nsteps)*ir->delta_t);
810 sprintf(tbuf, "%s", "infinite");
812 if (ir->init_step > 0)
814 fprintf(stderr, "%s steps, %s ps (continuing from step %s, %8.1f ps).\n",
815 gmx_step_str(ir->init_step+ir->nsteps, sbuf), tbuf,
816 gmx_step_str(ir->init_step, sbuf2),
817 ir->init_step*ir->delta_t);
821 fprintf(stderr, "%s steps, %s ps.\n",
822 gmx_step_str(ir->nsteps, sbuf), tbuf);
825 fprintf(fplog, "\n");
828 walltime_accounting_start(walltime_accounting);
829 wallcycle_start(wcycle, ewcRUN);
830 print_start(fplog, cr, walltime_accounting, "mdrun");
832 /* safest point to do file checkpointing is here. More general point would be immediately before integrator call */
834 chkpt_ret = fcCheckPointParallel( cr->nodeid,
838 gmx_fatal( 3, __FILE__, __LINE__, "Checkpoint error on step %d\n", 0 );
842 /***********************************************************
846 ************************************************************/
848 /* if rerunMD then read coordinates and velocities from input trajectory */
851 if (getenv("GMX_FORCE_UPDATE"))
859 bLastStep = !read_first_frame(oenv, &status,
860 opt2fn("-rerun", nfile, fnm),
861 &rerun_fr, TRX_NEED_X | TRX_READ_V);
862 if (rerun_fr.natoms != top_global->natoms)
865 "Number of atoms in trajectory (%d) does not match the "
866 "run input file (%d)\n",
867 rerun_fr.natoms, top_global->natoms);
869 if (ir->ePBC != epbcNONE)
873 gmx_fatal(FARGS, "Rerun trajectory frame step %d time %f does not contain a box, while pbc is used", rerun_fr.step, rerun_fr.time);
875 if (max_cutoff2(ir->ePBC, rerun_fr.box) < gmx::square(fr->rlist))
877 gmx_fatal(FARGS, "Rerun trajectory frame step %d time %f has too small box dimensions", rerun_fr.step, rerun_fr.time);
884 rerun_parallel_comm(cr, &rerun_fr, &bLastStep);
887 if (ir->ePBC != epbcNONE)
889 /* Set the shift vectors.
890 * Necessary here when have a static box different from the tpr box.
892 calc_shifts(rerun_fr.box, fr->shift_vec);
896 /* Loop over MD steps or if rerunMD to end of input trajectory,
897 * or, if max_hours>0, until max_hours is reached.
899 real max_hours = mdrunOptions.maximumHoursToRun;
901 /* Skip the first Nose-Hoover integration when we get the state from tpx */
902 bInitStep = !startingFromCheckpoint || EI_VV(ir->eI);
903 bSumEkinhOld = FALSE;
905 bNeedRepartition = FALSE;
906 // TODO This implementation of ensemble orientation restraints is nasty because
907 // a user can't just do multi-sim with single-sim orientation restraints.
908 bUsingEnsembleRestraints = (fcd->disres.nsystems > 1) || (cr->ms && fcd->orires.nr);
911 // Replica exchange and ensemble restraints need all
912 // simulations to remain synchronized, so they need
913 // checkpoints and stop conditions to act on the same step, so
914 // the propagation of such signals must take place between
915 // simulations, not just within simulations.
916 bool checkpointIsLocal = !useReplicaExchange && !bUsingEnsembleRestraints;
917 bool stopConditionIsLocal = !useReplicaExchange && !bUsingEnsembleRestraints;
918 bool resetCountersIsLocal = true;
919 signals[eglsCHKPT] = SimulationSignal(checkpointIsLocal);
920 signals[eglsSTOPCOND] = SimulationSignal(stopConditionIsLocal);
921 signals[eglsRESETCOUNTERS] = SimulationSignal(resetCountersIsLocal);
924 DdOpenBalanceRegionBeforeForceComputation ddOpenBalanceRegion = (DOMAINDECOMP(cr) ? DdOpenBalanceRegionBeforeForceComputation::yes : DdOpenBalanceRegionBeforeForceComputation::no);
925 DdCloseBalanceRegionAfterForceComputation ddCloseBalanceRegion = (DOMAINDECOMP(cr) ? DdCloseBalanceRegionAfterForceComputation::yes : DdCloseBalanceRegionAfterForceComputation::no);
927 step = ir->init_step;
930 // TODO extract this to new multi-simulation module
931 if (MASTER(cr) && MULTISIM(cr) && !useReplicaExchange)
933 if (!multisim_int_all_are_equal(cr->ms, ir->nsteps))
935 GMX_LOG(mdlog.warning).appendText(
936 "Note: The number of steps is not consistent across multi simulations,\n"
937 "but we are proceeding anyway!");
939 if (!multisim_int_all_are_equal(cr->ms, ir->init_step))
941 GMX_LOG(mdlog.warning).appendText(
942 "Note: The initial step is not consistent across multi simulations,\n"
943 "but we are proceeding anyway!");
947 /* and stop now if we should */
948 bLastStep = (bLastStep || (ir->nsteps >= 0 && step_rel > ir->nsteps));
952 /* Determine if this is a neighbor search step */
953 bNStList = (ir->nstlist > 0 && step % ir->nstlist == 0);
955 if (bPMETune && bNStList)
957 /* PME grid + cut-off optimization with GPUs or PME nodes */
958 pme_loadbal_do(pme_loadbal, cr,
959 (mdrunOptions.verbose && MASTER(cr)) ? stderr : nullptr,
967 wallcycle_start(wcycle, ewcSTEP);
973 step = rerun_fr.step;
974 step_rel = step - ir->init_step;
987 bLastStep = (step_rel == ir->nsteps);
988 t = t0 + step*ir->delta_t;
991 // TODO Refactor this, so that nstfep does not need a default value of zero
992 if (ir->efep != efepNO || ir->bSimTemp)
994 /* find and set the current lambdas. If rerunning, we either read in a state, or a lambda value,
995 requiring different logic. */
1000 setCurrentLambdasRerun(step, ir->fepvals, &rerun_fr, lam0, state_global);
1005 setCurrentLambdasLocal(step, ir->fepvals, lam0, state);
1007 bDoDHDL = do_per_step(step, ir->fepvals->nstdhdl);
1008 bDoFEP = ((ir->efep != efepNO) && do_per_step(step, nstfep));
1009 bDoExpanded = (do_per_step(step, ir->expandedvals->nstexpanded)
1010 && (ir->bExpanded) && (step > 0) && (!startingFromCheckpoint));
1013 bDoReplEx = (useReplicaExchange && (step > 0) && !bLastStep &&
1014 do_per_step(step, replExParams.exchangeInterval));
1018 update_annealing_target_temp(ir, t, upd);
1021 if (bRerunMD && MASTER(cr))
1023 const bool constructVsites = (vsite && mdrunOptions.rerunConstructVsites);
1024 if (constructVsites && DOMAINDECOMP(cr))
1026 gmx_fatal(FARGS, "Vsite recalculation with -rerun is not implemented with domain decomposition, use a single rank");
1028 prepareRerunState(rerun_fr, state_global, constructVsites, vsite, top->idef, ir->delta_t, *fr, graph, &bRerunWarnNoV);
1031 /* Stop Center of Mass motion */
1032 bStopCM = (ir->comm_mode != ecmNO && do_per_step(step, ir->nstcomm));
1036 /* for rerun MD always do Neighbour Searching */
1037 bNS = (bFirstStep || ir->nstlist != 0);
1041 /* Determine whether or not to do Neighbour Searching */
1042 bNS = (bFirstStep || bNStList || bExchanged || bNeedRepartition);
1045 /* < 0 means stop at next step, > 0 means stop at next NS step */
1046 if ( (signals[eglsSTOPCOND].set < 0) ||
1047 ( (signals[eglsSTOPCOND].set > 0 ) && ( bNS || ir->nstlist == 0)))
1052 /* Determine whether or not to update the Born radii if doing GB */
1053 bBornRadii = bFirstStep;
1054 if (ir->implicit_solvent && (step % ir->nstgbradii == 0))
1059 /* do_log triggers energy and virial calculation. Because this leads
1060 * to different code paths, forces can be different. Thus for exact
1061 * continuation we should avoid extra log output.
1062 * Note that the || bLastStep can result in non-exact continuation
1063 * beyond the last step. But we don't consider that to be an issue.
1065 do_log = do_per_step(step, ir->nstlog) || (bFirstStep && !startingFromCheckpoint) || bLastStep || bRerunMD;
1066 do_verbose = mdrunOptions.verbose &&
1067 (step % mdrunOptions.verboseStepPrintInterval == 0 || bFirstStep || bLastStep || bRerunMD);
1069 if (bNS && !(bFirstStep && ir->bContinuation && !bRerunMD))
1073 bMasterState = TRUE;
1077 bMasterState = FALSE;
1078 /* Correct the new box if it is too skewed */
1079 if (inputrecDynamicBox(ir))
1081 if (correct_box(fplog, step, state->box, graph))
1083 bMasterState = TRUE;
1086 if (DOMAINDECOMP(cr) && bMasterState)
1088 dd_collect_state(cr->dd, state, state_global);
1092 if (DOMAINDECOMP(cr))
1094 /* Repartition the domain decomposition */
1095 dd_partition_system(fplog, step, cr,
1096 bMasterState, nstglobalcomm,
1097 state_global, top_global, ir,
1098 state, &f, mdAtoms, top, fr,
1101 do_verbose && !bPMETunePrinting);
1102 shouldCheckNumberOfBondedInteractions = true;
1103 update_realloc(upd, state->natoms);
1107 if (MASTER(cr) && do_log)
1109 print_ebin_header(fplog, step, t); /* can we improve the information printed here? */
1112 if (ir->efep != efepNO)
1114 update_mdatoms(mdatoms, state->lambda[efptMASS]);
1117 if ((bRerunMD && rerun_fr.bV) || bExchanged)
1120 /* We need the kinetic energy at minus the half step for determining
1121 * the full step kinetic energy and possibly for T-coupling.*/
1122 /* This may not be quite working correctly yet . . . . */
1123 compute_globals(fplog, gstat, cr, ir, fr, ekind, state, mdatoms, nrnb, vcm,
1124 wcycle, enerd, nullptr, nullptr, nullptr, nullptr, mu_tot,
1125 constr, &nullSignaller, state->box,
1126 &totalNumberOfBondedInteractions, &bSumEkinhOld,
1127 CGLO_GSTAT | CGLO_TEMPERATURE | CGLO_CHECK_NUMBER_OF_BONDED_INTERACTIONS);
1128 checkNumberOfBondedInteractions(fplog, cr, totalNumberOfBondedInteractions,
1129 top_global, top, state,
1130 &shouldCheckNumberOfBondedInteractions);
1132 clear_mat(force_vir);
1134 /* We write a checkpoint at this MD step when:
1135 * either at an NS step when we signalled through gs,
1136 * or at the last step (but not when we do not want confout),
1137 * but never at the first step or with rerun.
1139 bCPT = (((signals[eglsCHKPT].set && (bNS || ir->nstlist == 0)) ||
1140 (bLastStep && mdrunOptions.writeConfout)) &&
1141 step > ir->init_step && !bRerunMD);
1144 signals[eglsCHKPT].set = 0;
1147 /* Determine the energy and pressure:
1148 * at nstcalcenergy steps and at energy output steps (set below).
1150 if (EI_VV(ir->eI) && (!bInitStep))
1152 /* for vv, the first half of the integration actually corresponds
1153 to the previous step. bCalcEner is only required to be evaluated on the 'next' step,
1154 but the virial needs to be calculated on both the current step and the 'next' step. Future
1155 reorganization may be able to get rid of one of the bCalcVir=TRUE steps. */
1157 /* TODO: This is probably not what we want, we will write to energy file one step after nstcalcenergy steps. */
1158 bCalcEnerStep = do_per_step(step - 1, ir->nstcalcenergy);
1159 bCalcVir = bCalcEnerStep ||
1160 (ir->epc != epcNO && (do_per_step(step, ir->nstpcouple) || do_per_step(step-1, ir->nstpcouple)));
1164 bCalcEnerStep = do_per_step(step, ir->nstcalcenergy);
1165 bCalcVir = bCalcEnerStep ||
1166 (ir->epc != epcNO && do_per_step(step, ir->nstpcouple));
1168 bCalcEner = bCalcEnerStep;
1170 do_ene = (do_per_step(step, ir->nstenergy) || bLastStep || bRerunMD);
1172 if (do_ene || do_log || bDoReplEx)
1178 /* Do we need global communication ? */
1179 bGStat = (bCalcVir || bCalcEner || bStopCM ||
1180 do_per_step(step, nstglobalcomm) ||
1181 (EI_VV(ir->eI) && inputrecNvtTrotter(ir) && do_per_step(step-1, nstglobalcomm)));
1183 force_flags = (GMX_FORCE_STATECHANGED |
1184 ((inputrecDynamicBox(ir) || bRerunMD) ? GMX_FORCE_DYNAMICBOX : 0) |
1185 GMX_FORCE_ALLFORCES |
1186 (bCalcVir ? GMX_FORCE_VIRIAL : 0) |
1187 (bCalcEner ? GMX_FORCE_ENERGY : 0) |
1188 (bDoFEP ? GMX_FORCE_DHDL : 0)
1193 /* Now is the time to relax the shells */
1194 relax_shell_flexcon(fplog, cr, mdrunOptions.verbose, step,
1195 ir, bNS, force_flags, top,
1197 state, &f, force_vir, mdatoms,
1198 nrnb, wcycle, graph, groups,
1199 shellfc, fr, bBornRadii, t, mu_tot,
1201 ddOpenBalanceRegion, ddCloseBalanceRegion);
1205 /* The AWH history need to be saved _before_ doing force calculations where the AWH bias is updated
1206 (or the AWH update will be performed twice for one step when continuing). It would be best to
1207 call this update function from do_md_trajectory_writing but that would occur after do_force.
1208 One would have to divide the update_awh function into one function applying the AWH force
1209 and one doing the AWH bias update. The update AWH bias function could then be called after
1210 do_md_trajectory_writing (then containing update_awh_history).
1211 The checkpointing will in the future probably moved to the start of the md loop which will
1212 rid of this issue. */
1213 if (ir->bDoAwh && bCPT && MASTER(cr))
1215 ir->awh->updateHistory(state_global->awhHistory.get());
1218 /* The coordinates (x) are shifted (to get whole molecules)
1220 * This is parallellized as well, and does communication too.
1221 * Check comments in sim_util.c
1223 do_force(fplog, cr, ir, step, nrnb, wcycle, top, groups,
1224 state->box, state->x, &state->hist,
1225 f, force_vir, mdatoms, enerd, fcd,
1226 state->lambda, graph,
1227 fr, vsite, mu_tot, t, ed, bBornRadii,
1228 (bNS ? GMX_FORCE_NS : 0) | force_flags,
1229 ddOpenBalanceRegion, ddCloseBalanceRegion);
1232 if (EI_VV(ir->eI) && !startingFromCheckpoint && !bRerunMD)
1233 /* ############### START FIRST UPDATE HALF-STEP FOR VV METHODS############### */
1235 rvec *vbuf = nullptr;
1237 wallcycle_start(wcycle, ewcUPDATE);
1238 if (ir->eI == eiVV && bInitStep)
1240 /* if using velocity verlet with full time step Ekin,
1241 * take the first half step only to compute the
1242 * virial for the first step. From there,
1243 * revert back to the initial coordinates
1244 * so that the input is actually the initial step.
1246 snew(vbuf, state->natoms);
1247 copy_rvecn(as_rvec_array(state->v.data()), vbuf, 0, state->natoms); /* should make this better for parallelizing? */
1251 /* this is for NHC in the Ekin(t+dt/2) version of vv */
1252 trotter_update(ir, step, ekind, enerd, state, total_vir, mdatoms, &MassQ, trotter_seq, ettTSEQ1);
1255 update_coords(fplog, step, ir, mdatoms, state, f, fcd,
1256 ekind, M, upd, etrtVELOCITY1,
1259 if (!bRerunMD || rerun_fr.bV || bForceUpdate) /* Why is rerun_fr.bV here? Unclear. */
1261 wallcycle_stop(wcycle, ewcUPDATE);
1262 update_constraints(fplog, step, nullptr, ir, mdatoms,
1263 state, fr->bMolPBC, graph, f,
1264 &top->idef, shake_vir,
1265 cr, nrnb, wcycle, upd, constr,
1267 wallcycle_start(wcycle, ewcUPDATE);
1271 /* Need to unshift here if a do_force has been
1272 called in the previous step */
1273 unshift_self(graph, state->box, as_rvec_array(state->x.data()));
1275 /* if VV, compute the pressure and constraints */
1276 /* For VV2, we strictly only need this if using pressure
1277 * control, but we really would like to have accurate pressures
1279 * Think about ways around this in the future?
1280 * For now, keep this choice in comments.
1282 /*bPres = (ir->eI==eiVV || inputrecNptTrotter(ir)); */
1283 /*bTemp = ((ir->eI==eiVV &&(!bInitStep)) || (ir->eI==eiVVAK && inputrecNptTrotter(ir)));*/
1285 bTemp = ((ir->eI == eiVV && (!bInitStep)) || (ir->eI == eiVVAK));
1286 if (bCalcEner && ir->eI == eiVVAK)
1288 bSumEkinhOld = TRUE;
1290 /* for vv, the first half of the integration actually corresponds to the previous step.
1291 So we need information from the last step in the first half of the integration */
1292 if (bGStat || do_per_step(step-1, nstglobalcomm))
1294 wallcycle_stop(wcycle, ewcUPDATE);
1295 compute_globals(fplog, gstat, cr, ir, fr, ekind, state, mdatoms, nrnb, vcm,
1296 wcycle, enerd, force_vir, shake_vir, total_vir, pres, mu_tot,
1297 constr, &nullSignaller, state->box,
1298 &totalNumberOfBondedInteractions, &bSumEkinhOld,
1299 (bGStat ? CGLO_GSTAT : 0)
1301 | (bTemp ? CGLO_TEMPERATURE : 0)
1302 | (bPres ? CGLO_PRESSURE : 0)
1303 | (bPres ? CGLO_CONSTRAINT : 0)
1304 | (bStopCM ? CGLO_STOPCM : 0)
1305 | (shouldCheckNumberOfBondedInteractions ? CGLO_CHECK_NUMBER_OF_BONDED_INTERACTIONS : 0)
1308 /* explanation of above:
1309 a) We compute Ekin at the full time step
1310 if 1) we are using the AveVel Ekin, and it's not the
1311 initial step, or 2) if we are using AveEkin, but need the full
1312 time step kinetic energy for the pressure (always true now, since we want accurate statistics).
1313 b) If we are using EkinAveEkin for the kinetic energy for the temperature control, we still feed in
1314 EkinAveVel because it's needed for the pressure */
1315 checkNumberOfBondedInteractions(fplog, cr, totalNumberOfBondedInteractions,
1316 top_global, top, state,
1317 &shouldCheckNumberOfBondedInteractions);
1318 wallcycle_start(wcycle, ewcUPDATE);
1320 /* temperature scaling and pressure scaling to produce the extended variables at t+dt */
1325 m_add(force_vir, shake_vir, total_vir); /* we need the un-dispersion corrected total vir here */
1326 trotter_update(ir, step, ekind, enerd, state, total_vir, mdatoms, &MassQ, trotter_seq, ettTSEQ2);
1328 /* TODO This is only needed when we're about to write
1329 * a checkpoint, because we use it after the restart
1330 * (in a kludge?). But what should we be doing if
1331 * startingFromCheckpoint or bInitStep are true? */
1332 if (inputrecNptTrotter(ir) || inputrecNphTrotter(ir))
1334 copy_mat(shake_vir, state->svir_prev);
1335 copy_mat(force_vir, state->fvir_prev);
1337 if (inputrecNvtTrotter(ir) && ir->eI == eiVV)
1339 /* update temperature and kinetic energy now that step is over - this is the v(t+dt) point */
1340 enerd->term[F_TEMP] = sum_ekin(&(ir->opts), ekind, nullptr, (ir->eI == eiVV), FALSE);
1341 enerd->term[F_EKIN] = trace(ekind->ekin);
1344 else if (bExchanged)
1346 wallcycle_stop(wcycle, ewcUPDATE);
1347 /* We need the kinetic energy at minus the half step for determining
1348 * the full step kinetic energy and possibly for T-coupling.*/
1349 /* This may not be quite working correctly yet . . . . */
1350 compute_globals(fplog, gstat, cr, ir, fr, ekind, state, mdatoms, nrnb, vcm,
1351 wcycle, enerd, nullptr, nullptr, nullptr, nullptr, mu_tot,
1352 constr, &nullSignaller, state->box,
1353 nullptr, &bSumEkinhOld,
1354 CGLO_GSTAT | CGLO_TEMPERATURE);
1355 wallcycle_start(wcycle, ewcUPDATE);
1358 /* if it's the initial step, we performed this first step just to get the constraint virial */
1359 if (ir->eI == eiVV && bInitStep)
1361 copy_rvecn(vbuf, as_rvec_array(state->v.data()), 0, state->natoms);
1364 wallcycle_stop(wcycle, ewcUPDATE);
1367 /* compute the conserved quantity */
1370 saved_conserved_quantity = NPT_energy(ir, state, &MassQ);
1373 last_ekin = enerd->term[F_EKIN];
1375 if ((ir->eDispCorr != edispcEnerPres) && (ir->eDispCorr != edispcAllEnerPres))
1377 saved_conserved_quantity -= enerd->term[F_DISPCORR];
1379 /* sum up the foreign energy and dhdl terms for vv. currently done every step so that dhdl is correct in the .edr */
1380 if (ir->efep != efepNO && !bRerunMD)
1382 sum_dhdl(enerd, state->lambda, ir->fepvals);
1386 /* ######## END FIRST UPDATE STEP ############## */
1387 /* ######## If doing VV, we now have v(dt) ###### */
1390 /* perform extended ensemble sampling in lambda - we don't
1391 actually move to the new state before outputting
1392 statistics, but if performing simulated tempering, we
1393 do update the velocities and the tau_t. */
1395 lamnew = ExpandedEnsembleDynamics(fplog, ir, enerd, state, &MassQ, state->fep_state, state->dfhist, step, as_rvec_array(state->v.data()), mdatoms);
1396 /* history is maintained in state->dfhist, but state_global is what is sent to trajectory and log output */
1399 copy_df_history(state_global->dfhist, state->dfhist);
1403 /* Now we have the energies and forces corresponding to the
1404 * coordinates at time t. We must output all of this before
1407 do_md_trajectory_writing(fplog, cr, nfile, fnm, step, step_rel, t,
1408 ir, state, state_global, observablesHistory,
1410 outf, mdebin, ekind, f,
1412 bCPT, bRerunMD, bLastStep,
1413 mdrunOptions.writeConfout,
1415 /* Check if IMD step and do IMD communication, if bIMD is TRUE. */
1416 bIMDstep = do_IMD(ir->bIMD, step, cr, bNS, state->box, as_rvec_array(state->x.data()), ir, t, wcycle);
1418 /* kludge -- virial is lost with restart for MTTK NPT control. Must reload (saved earlier). */
1419 if (startingFromCheckpoint && (inputrecNptTrotter(ir) || inputrecNphTrotter(ir)))
1421 copy_mat(state->svir_prev, shake_vir);
1422 copy_mat(state->fvir_prev, force_vir);
1425 elapsed_time = walltime_accounting_get_current_elapsed_time(walltime_accounting);
1427 /* Check whether everything is still allright */
1428 if (((int)gmx_get_stop_condition() > handled_stop_condition)
1434 int nsteps_stop = -1;
1436 /* this just makes signals[].sig compatible with the hack
1437 of sending signals around by MPI_Reduce together with
1439 if ((gmx_get_stop_condition() == gmx_stop_cond_next_ns) ||
1440 (mdrunOptions.reproducible &&
1441 gmx_get_stop_condition() == gmx_stop_cond_next))
1443 /* We need at least two global communication steps to pass
1444 * around the signal. We stop at a pair-list creation step
1445 * to allow for exact continuation, when possible.
1447 signals[eglsSTOPCOND].sig = 1;
1448 nsteps_stop = std::max(ir->nstlist, 2*nstglobalcomm);
1450 else if (gmx_get_stop_condition() == gmx_stop_cond_next)
1452 /* Stop directly after the next global communication step.
1453 * This breaks exact continuation.
1455 signals[eglsSTOPCOND].sig = -1;
1456 nsteps_stop = nstglobalcomm + 1;
1461 "\n\nReceived the %s signal, stopping within %d steps\n\n",
1462 gmx_get_signal_name(), nsteps_stop);
1466 "\n\nReceived the %s signal, stopping within %d steps\n\n",
1467 gmx_get_signal_name(), nsteps_stop);
1469 handled_stop_condition = (int)gmx_get_stop_condition();
1471 else if (MASTER(cr) && (bNS || ir->nstlist <= 0) &&
1472 (max_hours > 0 && elapsed_time > max_hours*60.0*60.0*0.99) &&
1473 signals[eglsSTOPCOND].sig == 0 && signals[eglsSTOPCOND].set == 0)
1475 /* Signal to terminate the run */
1476 signals[eglsSTOPCOND].sig = 1;
1479 fprintf(fplog, "\nStep %s: Run time exceeded %.3f hours, will terminate the run\n", gmx_step_str(step, sbuf), max_hours*0.99);
1481 fprintf(stderr, "\nStep %s: Run time exceeded %.3f hours, will terminate the run\n", gmx_step_str(step, sbuf), max_hours*0.99);
1484 if (bResetCountersHalfMaxH && MASTER(cr) &&
1485 elapsed_time > max_hours*60.0*60.0*0.495)
1487 /* Set flag that will communicate the signal to all ranks in the simulation */
1488 signals[eglsRESETCOUNTERS].sig = 1;
1491 /* In parallel we only have to check for checkpointing in steps
1492 * where we do global communication,
1493 * otherwise the other nodes don't know.
1495 const real cpt_period = mdrunOptions.checkpointOptions.period;
1496 if (MASTER(cr) && ((bGStat || !PAR(cr)) &&
1499 elapsed_time >= nchkpt*cpt_period*60.0)) &&
1500 signals[eglsCHKPT].set == 0)
1502 signals[eglsCHKPT].sig = 1;
1505 /* ######### START SECOND UPDATE STEP ################# */
1507 /* at the start of step, randomize or scale the velocities ((if vv. Restriction of Andersen controlled
1510 if (ETC_ANDERSEN(ir->etc)) /* keep this outside of update_tcouple because of the extra info required to pass */
1512 gmx_bool bIfRandomize;
1513 bIfRandomize = update_randomize_velocities(ir, step, cr, mdatoms, state, upd, constr);
1514 /* if we have constraints, we have to remove the kinetic energy parallel to the bonds */
1515 if (constr && bIfRandomize)
1517 update_constraints(fplog, step, nullptr, ir, mdatoms,
1518 state, fr->bMolPBC, graph, f,
1519 &top->idef, tmp_vir,
1520 cr, nrnb, wcycle, upd, constr,
1524 /* Box is changed in update() when we do pressure coupling,
1525 * but we should still use the old box for energy corrections and when
1526 * writing it to the energy file, so it matches the trajectory files for
1527 * the same timestep above. Make a copy in a separate array.
1529 copy_mat(state->box, lastbox);
1533 if (!bRerunMD || rerun_fr.bV || bForceUpdate)
1535 wallcycle_start(wcycle, ewcUPDATE);
1536 /* UPDATE PRESSURE VARIABLES IN TROTTER FORMULATION WITH CONSTRAINTS */
1539 trotter_update(ir, step, ekind, enerd, state, total_vir, mdatoms, &MassQ, trotter_seq, ettTSEQ3);
1540 /* We can only do Berendsen coupling after we have summed
1541 * the kinetic energy or virial. Since the happens
1542 * in global_state after update, we should only do it at
1543 * step % nstlist = 1 with bGStatEveryStep=FALSE.
1548 update_tcouple(step, ir, state, ekind, &MassQ, mdatoms);
1549 update_pcouple_before_coordinates(fplog, step, ir, state,
1550 parrinellorahmanMu, M,
1556 /* velocity half-step update */
1557 update_coords(fplog, step, ir, mdatoms, state, f, fcd,
1558 ekind, M, upd, etrtVELOCITY2,
1562 /* Above, initialize just copies ekinh into ekin,
1563 * it doesn't copy position (for VV),
1564 * and entire integrator for MD.
1567 if (ir->eI == eiVVAK)
1569 /* We probably only need md->homenr, not state->natoms */
1570 if (state->natoms > cbuf_nalloc)
1572 cbuf_nalloc = state->natoms;
1573 srenew(cbuf, cbuf_nalloc);
1575 copy_rvecn(as_rvec_array(state->x.data()), cbuf, 0, state->natoms);
1578 update_coords(fplog, step, ir, mdatoms, state, f, fcd,
1579 ekind, M, upd, etrtPOSITION, cr, constr);
1580 wallcycle_stop(wcycle, ewcUPDATE);
1582 update_constraints(fplog, step, &dvdl_constr, ir, mdatoms, state,
1583 fr->bMolPBC, graph, f,
1584 &top->idef, shake_vir,
1585 cr, nrnb, wcycle, upd, constr,
1588 if (ir->eI == eiVVAK)
1590 /* erase F_EKIN and F_TEMP here? */
1591 /* just compute the kinetic energy at the half step to perform a trotter step */
1592 compute_globals(fplog, gstat, cr, ir, fr, ekind, state, mdatoms, nrnb, vcm,
1593 wcycle, enerd, force_vir, shake_vir, total_vir, pres, mu_tot,
1594 constr, &nullSignaller, lastbox,
1595 nullptr, &bSumEkinhOld,
1596 (bGStat ? CGLO_GSTAT : 0) | CGLO_TEMPERATURE
1598 wallcycle_start(wcycle, ewcUPDATE);
1599 trotter_update(ir, step, ekind, enerd, state, total_vir, mdatoms, &MassQ, trotter_seq, ettTSEQ4);
1600 /* now we know the scaling, we can compute the positions again again */
1601 copy_rvecn(cbuf, as_rvec_array(state->x.data()), 0, state->natoms);
1603 update_coords(fplog, step, ir, mdatoms, state, f, fcd,
1604 ekind, M, upd, etrtPOSITION, cr, constr);
1605 wallcycle_stop(wcycle, ewcUPDATE);
1607 /* do we need an extra constraint here? just need to copy out of as_rvec_array(state->v.data()) to upd->xp? */
1608 /* are the small terms in the shake_vir here due
1609 * to numerical errors, or are they important
1610 * physically? I'm thinking they are just errors, but not completely sure.
1611 * For now, will call without actually constraining, constr=NULL*/
1612 update_constraints(fplog, step, nullptr, ir, mdatoms,
1613 state, fr->bMolPBC, graph, f,
1614 &top->idef, tmp_vir,
1615 cr, nrnb, wcycle, upd, nullptr,
1620 /* this factor or 2 correction is necessary
1621 because half of the constraint force is removed
1622 in the vv step, so we have to double it. See
1623 the Redmine issue #1255. It is not yet clear
1624 if the factor of 2 is exact, or just a very
1625 good approximation, and this will be
1626 investigated. The next step is to see if this
1627 can be done adding a dhdl contribution from the
1628 rattle step, but this is somewhat more
1629 complicated with the current code. Will be
1630 investigated, hopefully for 4.6.3. However,
1631 this current solution is much better than
1632 having it completely wrong.
1634 enerd->term[F_DVDL_CONSTR] += 2*dvdl_constr;
1638 enerd->term[F_DVDL_CONSTR] += dvdl_constr;
1643 /* Need to unshift here */
1644 unshift_self(graph, state->box, as_rvec_array(state->x.data()));
1647 if (vsite != nullptr)
1649 wallcycle_start(wcycle, ewcVSITECONSTR);
1650 if (graph != nullptr)
1652 shift_self(graph, state->box, as_rvec_array(state->x.data()));
1654 construct_vsites(vsite, as_rvec_array(state->x.data()), ir->delta_t, as_rvec_array(state->v.data()),
1655 top->idef.iparams, top->idef.il,
1656 fr->ePBC, fr->bMolPBC, cr, state->box);
1658 if (graph != nullptr)
1660 unshift_self(graph, state->box, as_rvec_array(state->x.data()));
1662 wallcycle_stop(wcycle, ewcVSITECONSTR);
1665 /* ############## IF NOT VV, Calculate globals HERE ############ */
1666 /* With Leap-Frog we can skip compute_globals at
1667 * non-communication steps, but we need to calculate
1668 * the kinetic energy one step before communication.
1671 // Organize to do inter-simulation signalling on steps if
1672 // and when algorithms require it.
1673 bool doInterSimSignal = (!bFirstStep && bDoReplEx) || bUsingEnsembleRestraints;
1675 if (bGStat || (!EI_VV(ir->eI) && do_per_step(step+1, nstglobalcomm)) || doInterSimSignal)
1677 // Since we're already communicating at this step, we
1678 // can propagate intra-simulation signals. Note that
1679 // check_nstglobalcomm has the responsibility for
1680 // choosing the value of nstglobalcomm that is one way
1681 // bGStat becomes true, so we can't get into a
1682 // situation where e.g. checkpointing can't be
1684 bool doIntraSimSignal = true;
1685 SimulationSignaller signaller(&signals, cr, doInterSimSignal, doIntraSimSignal);
1687 compute_globals(fplog, gstat, cr, ir, fr, ekind, state, mdatoms, nrnb, vcm,
1688 wcycle, enerd, force_vir, shake_vir, total_vir, pres, mu_tot,
1691 &totalNumberOfBondedInteractions, &bSumEkinhOld,
1692 (bGStat ? CGLO_GSTAT : 0)
1693 | (!EI_VV(ir->eI) || bRerunMD ? CGLO_ENERGY : 0)
1694 | (!EI_VV(ir->eI) && bStopCM ? CGLO_STOPCM : 0)
1695 | (!EI_VV(ir->eI) ? CGLO_TEMPERATURE : 0)
1696 | (!EI_VV(ir->eI) || bRerunMD ? CGLO_PRESSURE : 0)
1698 | (shouldCheckNumberOfBondedInteractions ? CGLO_CHECK_NUMBER_OF_BONDED_INTERACTIONS : 0)
1700 checkNumberOfBondedInteractions(fplog, cr, totalNumberOfBondedInteractions,
1701 top_global, top, state,
1702 &shouldCheckNumberOfBondedInteractions);
1706 /* ############# END CALC EKIN AND PRESSURE ################# */
1708 /* Note: this is OK, but there are some numerical precision issues with using the convergence of
1709 the virial that should probably be addressed eventually. state->veta has better properies,
1710 but what we actually need entering the new cycle is the new shake_vir value. Ideally, we could
1711 generate the new shake_vir, but test the veta value for convergence. This will take some thought. */
1713 if (ir->efep != efepNO && (!EI_VV(ir->eI) || bRerunMD))
1715 /* Sum up the foreign energy and dhdl terms for md and sd.
1716 Currently done every step so that dhdl is correct in the .edr */
1717 sum_dhdl(enerd, state->lambda, ir->fepvals);
1720 update_pcouple_after_coordinates(fplog, step, ir, mdatoms,
1721 pres, force_vir, shake_vir,
1725 /* ################# END UPDATE STEP 2 ################# */
1726 /* #### We now have r(t+dt) and v(t+dt/2) ############# */
1728 /* The coordinates (x) were unshifted in update */
1731 /* We will not sum ekinh_old,
1732 * so signal that we still have to do it.
1734 bSumEkinhOld = TRUE;
1739 /* ######### BEGIN PREPARING EDR OUTPUT ########### */
1741 /* use the directly determined last velocity, not actually the averaged half steps */
1742 if (bTrotter && ir->eI == eiVV)
1744 enerd->term[F_EKIN] = last_ekin;
1746 enerd->term[F_ETOT] = enerd->term[F_EPOT] + enerd->term[F_EKIN];
1748 if (integratorHasConservedEnergyQuantity(ir))
1752 enerd->term[F_ECONSERVED] = enerd->term[F_ETOT] + saved_conserved_quantity;
1756 enerd->term[F_ECONSERVED] = enerd->term[F_ETOT] + NPT_energy(ir, state, &MassQ);
1759 /* ######### END PREPARING EDR OUTPUT ########### */
1765 if (fplog && do_log && bDoExpanded)
1767 /* only needed if doing expanded ensemble */
1768 PrintFreeEnergyInfoToFile(fplog, ir->fepvals, ir->expandedvals, ir->bSimTemp ? ir->simtempvals : nullptr,
1769 state_global->dfhist, state->fep_state, ir->nstlog, step);
1773 upd_mdebin(mdebin, bDoDHDL, bCalcEnerStep,
1774 t, mdatoms->tmass, enerd, state,
1775 ir->fepvals, ir->expandedvals, lastbox,
1776 shake_vir, force_vir, total_vir, pres,
1777 ekind, mu_tot, constr);
1781 upd_mdebin_step(mdebin);
1784 gmx_bool do_dr = do_per_step(step, ir->nstdisreout);
1785 gmx_bool do_or = do_per_step(step, ir->nstorireout);
1787 print_ebin(mdoutf_get_fp_ene(outf), do_ene, do_dr, do_or, do_log ? fplog : nullptr,
1789 eprNORMAL, mdebin, fcd, groups, &(ir->opts), ir->awh);
1793 pull_print_output(ir->pull_work, step, t);
1796 if (do_per_step(step, ir->nstlog))
1798 if (fflush(fplog) != 0)
1800 gmx_fatal(FARGS, "Cannot flush logfile - maybe you are out of disk space?");
1806 /* Have to do this part _after_ outputting the logfile and the edr file */
1807 /* Gets written into the state at the beginning of next loop*/
1808 state->fep_state = lamnew;
1810 /* Print the remaining wall clock time for the run */
1811 if (MULTIMASTER(cr) &&
1812 (do_verbose || gmx_got_usr_signal()) &&
1817 fprintf(stderr, "\n");
1819 print_time(stderr, walltime_accounting, step, ir, cr);
1822 /* Ion/water position swapping.
1823 * Not done in last step since trajectory writing happens before this call
1824 * in the MD loop and exchanges would be lost anyway. */
1825 bNeedRepartition = FALSE;
1826 if ((ir->eSwapCoords != eswapNO) && (step > 0) && !bLastStep &&
1827 do_per_step(step, ir->swap->nstswap))
1829 bNeedRepartition = do_swapcoords(cr, step, t, ir, wcycle,
1830 bRerunMD ? rerun_fr.x : as_rvec_array(state->x.data()),
1831 bRerunMD ? rerun_fr.box : state->box,
1832 MASTER(cr) && mdrunOptions.verbose,
1835 if (bNeedRepartition && DOMAINDECOMP(cr))
1837 dd_collect_state(cr->dd, state, state_global);
1841 /* Replica exchange */
1845 bExchanged = replica_exchange(fplog, cr, repl_ex,
1846 state_global, enerd,
1850 if ( (bExchanged || bNeedRepartition) && DOMAINDECOMP(cr) )
1852 dd_partition_system(fplog, step, cr, TRUE, 1,
1853 state_global, top_global, ir,
1854 state, &f, mdAtoms, top, fr,
1856 nrnb, wcycle, FALSE);
1857 shouldCheckNumberOfBondedInteractions = true;
1858 update_realloc(upd, state->natoms);
1863 startingFromCheckpoint = false;
1865 /* ####### SET VARIABLES FOR NEXT ITERATION IF THEY STILL NEED IT ###### */
1866 /* With all integrators, except VV, we need to retain the pressure
1867 * at the current step for coupling at the next step.
1869 if ((state->flags & (1<<estPRES_PREV)) &&
1871 (ir->nstpcouple > 0 && step % ir->nstpcouple == 0)))
1873 /* Store the pressure in t_state for pressure coupling
1874 * at the next MD step.
1876 copy_mat(pres, state->pres_prev);
1879 /* ####### END SET VARIABLES FOR NEXT ITERATION ###### */
1881 if ( (membed != nullptr) && (!bLastStep) )
1883 rescale_membed(step_rel, membed, as_rvec_array(state_global->x.data()));
1890 /* read next frame from input trajectory */
1891 bLastStep = !read_next_frame(oenv, status, &rerun_fr);
1896 rerun_parallel_comm(cr, &rerun_fr, &bLastStep);
1900 cycles = wallcycle_stop(wcycle, ewcSTEP);
1901 if (DOMAINDECOMP(cr) && wcycle)
1903 dd_cycles_add(cr->dd, cycles, ddCyclStep);
1906 if (!bRerunMD || !rerun_fr.bStep)
1908 /* increase the MD step number */
1913 /* TODO make a counter-reset module */
1914 /* If it is time to reset counters, set a flag that remains
1915 true until counters actually get reset */
1916 if (step_rel == wcycle_get_reset_counters(wcycle) ||
1917 signals[eglsRESETCOUNTERS].set != 0)
1919 if (pme_loadbal_is_active(pme_loadbal))
1921 /* Do not permit counter reset while PME load
1922 * balancing is active. The only purpose for resetting
1923 * counters is to measure reliable performance data,
1924 * and that can't be done before balancing
1927 * TODO consider fixing this by delaying the reset
1928 * until after load balancing completes,
1929 * e.g. https://gerrit.gromacs.org/#/c/4964/2 */
1930 gmx_fatal(FARGS, "PME tuning was still active when attempting to "
1931 "reset mdrun counters at step %" GMX_PRId64 ". Try "
1932 "resetting counters later in the run, e.g. with gmx "
1933 "mdrun -resetstep.", step);
1935 reset_all_counters(fplog, mdlog, cr, step, &step_rel, ir, wcycle, nrnb, walltime_accounting,
1936 use_GPU(fr->nbv) ? fr->nbv : nullptr, fr->pmedata);
1937 wcycle_set_reset_counters(wcycle, -1);
1938 if (!thisRankHasDuty(cr, DUTY_PME))
1940 /* Tell our PME node to reset its counters */
1941 gmx_pme_send_resetcounters(cr, step);
1943 /* Correct max_hours for the elapsed time */
1944 max_hours -= elapsed_time/(60.0*60.0);
1945 /* If mdrun -maxh -resethway was active, it can only trigger once */
1946 bResetCountersHalfMaxH = FALSE; /* TODO move this to where signals[eglsRESETCOUNTERS].sig is set */
1947 /* Reset can only happen once, so clear the triggering flag. */
1948 signals[eglsRESETCOUNTERS].set = 0;
1951 /* If bIMD is TRUE, the master updates the IMD energy record and sends positions to VMD client */
1952 IMD_prep_energies_send_positions(ir->bIMD && MASTER(cr), bIMDstep, ir->imd, enerd, step, bCalcEner, wcycle);
1955 /* End of main MD loop */
1957 /* Closing TNG files can include compressing data. Therefore it is good to do that
1958 * before stopping the time measurements. */
1959 mdoutf_tng_close(outf);
1961 /* Stop measuring walltime */
1962 walltime_accounting_end(walltime_accounting);
1964 if (bRerunMD && MASTER(cr))
1969 if (!thisRankHasDuty(cr, DUTY_PME))
1971 /* Tell the PME only node to finish */
1972 gmx_pme_send_finish(cr);
1977 if (ir->nstcalcenergy > 0 && !bRerunMD)
1979 print_ebin(mdoutf_get_fp_ene(outf), FALSE, FALSE, FALSE, fplog, step, t,
1980 eprAVER, mdebin, fcd, groups, &(ir->opts), ir->awh);
1988 pme_loadbal_done(pme_loadbal, fplog, mdlog, use_GPU(fr->nbv));
1991 done_shellfc(fplog, shellfc, step_rel);
1993 if (useReplicaExchange && MASTER(cr))
1995 print_replica_exchange_statistics(fplog, repl_ex);
2003 // Clean up swapcoords
2004 if (ir->eSwapCoords != eswapNO)
2006 finish_swapcoords(ir->swap);
2009 /* Do essential dynamics cleanup if needed. Close .edo file */
2012 /* IMD cleanup, if bIMD is TRUE. */
2013 IMD_finalize(ir->bIMD, ir->imd);
2015 walltime_accounting_set_nsteps_done(walltime_accounting, step_rel);
2016 if (step_rel >= wcycle_get_reset_counters(wcycle) &&
2017 signals[eglsRESETCOUNTERS].set == 0 &&
2018 !bResetCountersHalfMaxH)
2020 walltime_accounting_set_valid_finish(walltime_accounting);