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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/mdsetup.h"
62 #include "gromacs/domdec/partition.h"
63 #include "gromacs/essentialdynamics/edsam.h"
64 #include "gromacs/ewald/pme.h"
65 #include "gromacs/ewald/pme_load_balancing.h"
66 #include "gromacs/fileio/trxio.h"
67 #include "gromacs/gmxlib/network.h"
68 #include "gromacs/gmxlib/nrnb.h"
69 #include "gromacs/gpu_utils/gpu_utils.h"
70 #include "gromacs/imd/imd.h"
71 #include "gromacs/listed_forces/manage_threading.h"
72 #include "gromacs/math/functions.h"
73 #include "gromacs/math/utilities.h"
74 #include "gromacs/math/vec.h"
75 #include "gromacs/math/vectypes.h"
76 #include "gromacs/mdlib/checkpointhandler.h"
77 #include "gromacs/mdlib/compute_io.h"
78 #include "gromacs/mdlib/constr.h"
79 #include "gromacs/mdlib/ebin.h"
80 #include "gromacs/mdlib/enerdata_utils.h"
81 #include "gromacs/mdlib/energyoutput.h"
82 #include "gromacs/mdlib/expanded.h"
83 #include "gromacs/mdlib/force.h"
84 #include "gromacs/mdlib/force_flags.h"
85 #include "gromacs/mdlib/forcerec.h"
86 #include "gromacs/mdlib/md_support.h"
87 #include "gromacs/mdlib/mdatoms.h"
88 #include "gromacs/mdlib/mdoutf.h"
89 #include "gromacs/mdlib/membed.h"
90 #include "gromacs/mdlib/resethandler.h"
91 #include "gromacs/mdlib/sighandler.h"
92 #include "gromacs/mdlib/simulationsignal.h"
93 #include "gromacs/mdlib/stat.h"
94 #include "gromacs/mdlib/stophandler.h"
95 #include "gromacs/mdlib/tgroup.h"
96 #include "gromacs/mdlib/trajectory_writing.h"
97 #include "gromacs/mdlib/update.h"
98 #include "gromacs/mdlib/update_constrain_cuda.h"
99 #include "gromacs/mdlib/vcm.h"
100 #include "gromacs/mdlib/vsite.h"
101 #include "gromacs/mdrunutility/handlerestart.h"
102 #include "gromacs/mdrunutility/multisim.h"
103 #include "gromacs/mdrunutility/printtime.h"
104 #include "gromacs/mdtypes/awh_history.h"
105 #include "gromacs/mdtypes/awh_params.h"
106 #include "gromacs/mdtypes/commrec.h"
107 #include "gromacs/mdtypes/df_history.h"
108 #include "gromacs/mdtypes/energyhistory.h"
109 #include "gromacs/mdtypes/fcdata.h"
110 #include "gromacs/mdtypes/forcerec.h"
111 #include "gromacs/mdtypes/group.h"
112 #include "gromacs/mdtypes/inputrec.h"
113 #include "gromacs/mdtypes/interaction_const.h"
114 #include "gromacs/mdtypes/md_enums.h"
115 #include "gromacs/mdtypes/mdatom.h"
116 #include "gromacs/mdtypes/mdrunoptions.h"
117 #include "gromacs/mdtypes/observableshistory.h"
118 #include "gromacs/mdtypes/pullhistory.h"
119 #include "gromacs/mdtypes/simulation_workload.h"
120 #include "gromacs/mdtypes/state.h"
121 #include "gromacs/mdtypes/state_propagator_data_gpu.h"
122 #include "gromacs/modularsimulator/energyelement.h"
123 #include "gromacs/nbnxm/gpu_data_mgmt.h"
124 #include "gromacs/nbnxm/nbnxm.h"
125 #include "gromacs/pbcutil/mshift.h"
126 #include "gromacs/pbcutil/pbc.h"
127 #include "gromacs/pulling/output.h"
128 #include "gromacs/pulling/pull.h"
129 #include "gromacs/swap/swapcoords.h"
130 #include "gromacs/timing/wallcycle.h"
131 #include "gromacs/timing/walltime_accounting.h"
132 #include "gromacs/topology/atoms.h"
133 #include "gromacs/topology/idef.h"
134 #include "gromacs/topology/mtop_util.h"
135 #include "gromacs/topology/topology.h"
136 #include "gromacs/trajectory/trajectoryframe.h"
137 #include "gromacs/utility/basedefinitions.h"
138 #include "gromacs/utility/cstringutil.h"
139 #include "gromacs/utility/fatalerror.h"
140 #include "gromacs/utility/logger.h"
141 #include "gromacs/utility/real.h"
142 #include "gromacs/utility/smalloc.h"
144 #include "legacysimulator.h"
145 #include "replicaexchange.h"
149 #include "corewrap.h"
152 using gmx::SimulationSignaller;
154 void gmx::LegacySimulator::do_md()
156 // TODO Historically, the EM and MD "integrators" used different
157 // names for the t_inputrec *parameter, but these must have the
158 // same name, now that it's a member of a struct. We use this ir
159 // alias to avoid a large ripple of nearly useless changes.
160 // t_inputrec is being replaced by IMdpOptionsProvider, so this
161 // will go away eventually.
162 t_inputrec *ir = inputrec;
163 int64_t step, step_rel;
164 double t, t0 = ir->init_t, lam0[efptNR];
165 gmx_bool bGStatEveryStep, bGStat, bCalcVir, bCalcEnerStep, bCalcEner;
166 gmx_bool bNS, bNStList, bStopCM,
167 bFirstStep, bInitStep, bLastStep = FALSE;
168 gmx_bool bDoDHDL = FALSE, bDoFEP = FALSE, bDoExpanded = FALSE;
169 gmx_bool do_ene, do_log, do_verbose;
170 gmx_bool bMasterState;
171 unsigned int force_flags;
172 tensor force_vir = {{0}}, shake_vir = {{0}}, total_vir = {{0}},
173 tmp_vir = {{0}}, pres = {{0}};
176 matrix parrinellorahmanMu, M;
177 gmx_repl_ex_t repl_ex = nullptr;
179 PaddedHostVector<gmx::RVec> f {};
180 gmx_global_stat_t gstat;
181 t_graph *graph = nullptr;
182 gmx_shellfc_t *shellfc;
183 gmx_bool bSumEkinhOld, bDoReplEx, bExchanged, bNeedRepartition;
184 gmx_bool bTemp, bPres, bTrotter;
186 std::vector<RVec> cbuf;
192 real saved_conserved_quantity = 0;
195 char sbuf[STEPSTRSIZE], sbuf2[STEPSTRSIZE];
197 /* PME load balancing data for GPU kernels */
198 gmx_bool bPMETune = FALSE;
199 gmx_bool bPMETunePrinting = FALSE;
201 bool bInteractiveMDstep = false;
203 /* Domain decomposition could incorrectly miss a bonded
204 interaction, but checking for that requires a global
205 communication stage, which does not otherwise happen in DD
206 code. So we do that alongside the first global energy reduction
207 after a new DD is made. These variables handle whether the
208 check happens, and the result it returns. */
209 bool shouldCheckNumberOfBondedInteractions = false;
210 int totalNumberOfBondedInteractions = -1;
212 SimulationSignals signals;
213 // Most global communnication stages don't propagate mdrun
214 // signals, and will use this object to achieve that.
215 SimulationSignaller nullSignaller(nullptr, nullptr, nullptr, false, false);
217 if (!mdrunOptions.writeConfout)
219 // This is on by default, and the main known use case for
220 // turning it off is for convenience in benchmarking, which is
221 // something that should not show up in the general user
223 GMX_LOG(mdlog.info).asParagraph().
224 appendText("The -noconfout functionality is deprecated, and may be removed in a future version.");
227 /* md-vv uses averaged full step velocities for T-control
228 md-vv-avek uses averaged half step velocities for T-control (but full step ekin for P control)
229 md uses averaged half step kinetic energies to determine temperature unless defined otherwise by GMX_EKIN_AVE_VEL; */
230 bTrotter = (EI_VV(ir->eI) && (inputrecNptTrotter(ir) || inputrecNphTrotter(ir) || inputrecNvtTrotter(ir)));
232 const bool bRerunMD = false;
234 int nstglobalcomm = computeGlobalCommunicationPeriod(mdlog, ir, cr);
235 bGStatEveryStep = (nstglobalcomm == 1);
237 SimulationGroups *groups = &top_global->groups;
239 std::unique_ptr<EssentialDynamics> ed = nullptr;
240 if (opt2bSet("-ei", nfile, fnm))
242 /* Initialize essential dynamics sampling */
243 ed = init_edsam(mdlog,
244 opt2fn_null("-ei", nfile, fnm), opt2fn("-eo", nfile, fnm),
247 state_global, observablesHistory,
251 else if (observablesHistory->edsamHistory)
254 "The checkpoint is from a run with essential dynamics sampling, "
255 "but the current run did not specify the -ei option. "
256 "Either specify the -ei option to mdrun, or do not use this checkpoint file.");
259 initialize_lambdas(fplog, *ir, MASTER(cr), &state_global->fep_state, state_global->lambda, lam0);
260 Update upd(ir, deform);
261 const bool doSimulatedAnnealing = initSimulatedAnnealing(ir, &upd);
262 if (startingBehavior != StartingBehavior::RestartWithAppending)
264 pleaseCiteCouplingAlgorithms(fplog, *ir);
266 gmx_mdoutf *outf = init_mdoutf(fplog, nfile, fnm, mdrunOptions, cr, outputProvider, mdModulesNotifier, ir, top_global, oenv, wcycle,
268 gmx::EnergyOutput energyOutput(mdoutf_get_fp_ene(outf), top_global, ir, pull_work, mdoutf_get_fp_dhdl(outf), false, mdModulesNotifier);
270 gstat = global_stat_init(ir);
272 /* Check for polarizable models and flexible constraints */
273 shellfc = init_shell_flexcon(fplog,
274 top_global, constr ? constr->numFlexibleConstraints() : 0,
275 ir->nstcalcenergy, DOMAINDECOMP(cr));
278 double io = compute_io(ir, top_global->natoms, *groups, energyOutput.numEnergyTerms(), 1);
279 if ((io > 2000) && MASTER(cr))
282 "\nWARNING: This run will generate roughly %.0f Mb of data\n\n",
287 // Local state only becomes valid now.
288 std::unique_ptr<t_state> stateInstance;
292 auto mdatoms = mdAtoms->mdatoms();
294 std::unique_ptr<UpdateConstrainCuda> integrator;
296 if (DOMAINDECOMP(cr))
298 dd_init_local_top(*top_global, &top);
300 stateInstance = std::make_unique<t_state>();
301 state = stateInstance.get();
302 dd_init_local_state(cr->dd, state_global, state);
304 /* Distribute the charge groups over the nodes from the master node */
305 dd_partition_system(fplog, mdlog, ir->init_step, cr, TRUE, 1,
306 state_global, *top_global, ir, imdSession,
308 state, &f, mdAtoms, &top, fr,
310 nrnb, nullptr, FALSE);
311 shouldCheckNumberOfBondedInteractions = true;
312 upd.setNumAtoms(state->natoms);
316 state_change_natoms(state_global, state_global->natoms);
317 f.resizeWithPadding(state_global->natoms);
318 /* Copy the pointer to the global state */
319 state = state_global;
321 /* Generate and initialize new topology */
322 mdAlgorithmsSetupAtomData(cr, ir, *top_global, &top, fr,
323 &graph, mdAtoms, constr, vsite, shellfc);
325 upd.setNumAtoms(state->natoms);
328 /*****************************************************************************************/
329 // TODO: The following block of code should be refactored, once:
330 // 1. We have the useGpuForBufferOps variable set and available here and in do_force(...)
331 // 2. The proper GPU syncronization is introduced, so that the H2D and D2H data copies can be performed in the separate
332 // stream owned by the StatePropagatorDataGpu
333 const auto &simulationWork = runScheduleWork->simulationWork;
334 const bool useGpuForPme = simulationWork.useGpuPme;
335 const bool useGpuForNonbonded = simulationWork.useGpuNonbonded;
336 // Temporary solution to make sure that the buffer ops are offloaded when update is offloaded
337 const bool useGpuForBufferOps = simulationWork.useGpuBufferOps;
338 const bool useGpuForUpdate = simulationWork.useGpuUpdate;
341 StatePropagatorDataGpu *stateGpu = fr->stateGpu;
345 GMX_RELEASE_ASSERT(!DOMAINDECOMP(cr), "Domain decomposition is not supported with the GPU update.\n");
346 GMX_RELEASE_ASSERT(useGpuForPme || (useGpuForNonbonded && simulationWork.useGpuBufferOps),
347 "Either PME or short-ranged non-bonded interaction tasks must run on the GPU to use GPU update.\n");
348 GMX_RELEASE_ASSERT(ir->eI == eiMD, "Only the md integrator is supported with the GPU update.\n");
349 GMX_RELEASE_ASSERT(ir->etc != etcNOSEHOOVER, "Nose-Hoover temperature coupling is not supported with the GPU update.\n");
350 GMX_RELEASE_ASSERT(ir->epc == epcNO || ir->epc == epcPARRINELLORAHMAN, "Only Parrinello-Rahman pressure control is supported with the GPU update.\n");
351 GMX_RELEASE_ASSERT(!mdatoms->haveVsites, "Virtual sites are not supported with the GPU update.\n");
352 GMX_RELEASE_ASSERT(ed == nullptr, "Essential dynamics is not supported with the GPU update.\n");
353 GMX_RELEASE_ASSERT(!ir->bPull && !ir->pull, "Pulling is not supported with the GPU update.\n");
354 GMX_RELEASE_ASSERT(fcd->orires.nr == 0, "Orientation restraints are not supported with the GPU update.\n");
355 GMX_RELEASE_ASSERT(fcd->disres.npair == 0, "Distance restraints are not supported with the GPU update.\n");
356 GMX_RELEASE_ASSERT(ir->efep == efepNO, "Free energy perturbations are not supported with the GPU update.");
358 if (constr != nullptr && constr->numConstraintsTotal() > 0)
360 GMX_LOG(mdlog.info).asParagraph().
361 appendText("Updating coordinates and applying constraints on the GPU.");
365 GMX_LOG(mdlog.info).asParagraph().
366 appendText("Updating coordinates on the GPU.");
368 integrator = std::make_unique<UpdateConstrainCuda>(*ir, *top_global, stateGpu->getUpdateStream(), stateGpu->xUpdatedOnDevice());
371 if (useGpuForPme || (useGpuForNonbonded && useGpuForBufferOps) || useGpuForUpdate)
373 changePinningPolicy(&state->x, PinningPolicy::PinnedIfSupported);
375 if ((useGpuForNonbonded && useGpuForBufferOps) || useGpuForUpdate)
377 changePinningPolicy(&f, PinningPolicy::PinnedIfSupported);
381 changePinningPolicy(&state->v, PinningPolicy::PinnedIfSupported);
383 /*****************************************************************************************/
385 // NOTE: The global state is no longer used at this point.
386 // But state_global is still used as temporary storage space for writing
387 // the global state to file and potentially for replica exchange.
388 // (Global topology should persist.)
390 update_mdatoms(mdatoms, state->lambda[efptMASS]);
394 /* Check nstexpanded here, because the grompp check was broken */
395 if (ir->expandedvals->nstexpanded % ir->nstcalcenergy != 0)
397 gmx_fatal(FARGS, "With expanded ensemble, nstexpanded should be a multiple of nstcalcenergy");
399 init_expanded_ensemble(startingBehavior != StartingBehavior::NewSimulation,
405 EnergyElement::initializeEnergyHistory(
406 startingBehavior, observablesHistory, &energyOutput);
409 preparePrevStepPullCom(ir, pull_work, mdatoms, state, state_global, cr,
410 startingBehavior != StartingBehavior::NewSimulation);
412 // TODO: Remove this by converting AWH into a ForceProvider
413 auto awh = prepareAwhModule(fplog, *ir, state_global, cr, ms, startingBehavior != StartingBehavior::NewSimulation,
415 opt2fn("-awh", nfile, fnm), pull_work);
417 const bool useReplicaExchange = (replExParams.exchangeInterval > 0);
418 if (useReplicaExchange && MASTER(cr))
420 repl_ex = init_replica_exchange(fplog, ms, top_global->natoms, ir,
423 /* PME tuning is only supported in the Verlet scheme, with PME for
424 * Coulomb. It is not supported with only LJ PME. */
425 bPMETune = (mdrunOptions.tunePme && EEL_PME(fr->ic->eeltype) &&
426 !mdrunOptions.reproducible && ir->cutoff_scheme != ecutsGROUP);
428 pme_load_balancing_t *pme_loadbal = nullptr;
431 pme_loadbal_init(&pme_loadbal, cr, mdlog, *ir, state->box,
432 *fr->ic, *fr->nbv, fr->pmedata, fr->nbv->useGpu(),
436 if (!ir->bContinuation)
438 if (state->flags & (1U << estV))
440 auto v = makeArrayRef(state->v);
441 /* Set the velocities of vsites, shells and frozen atoms to zero */
442 for (i = 0; i < mdatoms->homenr; i++)
444 if (mdatoms->ptype[i] == eptVSite ||
445 mdatoms->ptype[i] == eptShell)
449 else if (mdatoms->cFREEZE)
451 for (m = 0; m < DIM; m++)
453 if (ir->opts.nFreeze[mdatoms->cFREEZE[i]][m])
464 /* Constrain the initial coordinates and velocities */
465 do_constrain_first(fplog, constr, ir, mdatoms,
467 state->x.arrayRefWithPadding(),
468 state->v.arrayRefWithPadding(),
469 state->box, state->lambda[efptBONDED]);
473 /* Construct the virtual sites for the initial configuration */
474 construct_vsites(vsite, state->x.rvec_array(), ir->delta_t, nullptr,
475 top.idef.iparams, top.idef.il,
476 fr->ePBC, fr->bMolPBC, cr, state->box);
480 if (ir->efep != efepNO)
482 /* Set free energy calculation frequency as the greatest common
483 * denominator of nstdhdl and repl_ex_nst. */
484 nstfep = ir->fepvals->nstdhdl;
487 nstfep = gmx_greatest_common_divisor(ir->expandedvals->nstexpanded, nstfep);
489 if (useReplicaExchange)
491 nstfep = gmx_greatest_common_divisor(replExParams.exchangeInterval, nstfep);
495 /* Be REALLY careful about what flags you set here. You CANNOT assume
496 * this is the first step, since we might be restarting from a checkpoint,
497 * and in that case we should not do any modifications to the state.
499 bStopCM = (ir->comm_mode != ecmNO && !ir->bContinuation);
501 // When restarting from a checkpoint, it can be appropriate to
502 // initialize ekind from quantities in the checkpoint. Otherwise,
503 // compute_globals must initialize ekind before the simulation
504 // starts/restarts. However, only the master rank knows what was
505 // found in the checkpoint file, so we have to communicate in
506 // order to coordinate the restart.
508 // TODO Consider removing this communication if/when checkpoint
509 // reading directly follows .tpr reading, because all ranks can
510 // agree on hasReadEkinState at that time.
511 bool hasReadEkinState = MASTER(cr) ? state_global->ekinstate.hasReadEkinState : false;
514 gmx_bcast(sizeof(hasReadEkinState), &hasReadEkinState, cr);
516 if (hasReadEkinState)
518 restore_ekinstate_from_state(cr, ekind, &state_global->ekinstate);
521 unsigned int cglo_flags = (CGLO_TEMPERATURE | CGLO_GSTAT
522 | (EI_VV(ir->eI) ? CGLO_PRESSURE : 0)
523 | (EI_VV(ir->eI) ? CGLO_CONSTRAINT : 0)
524 | (hasReadEkinState ? CGLO_READEKIN : 0));
526 bSumEkinhOld = FALSE;
528 t_vcm vcm(top_global->groups, *ir);
529 reportComRemovalInfo(fplog, vcm);
531 /* To minimize communication, compute_globals computes the COM velocity
532 * and the kinetic energy for the velocities without COM motion removed.
533 * Thus to get the kinetic energy without the COM contribution, we need
534 * to call compute_globals twice.
536 for (int cgloIteration = 0; cgloIteration < (bStopCM ? 2 : 1); cgloIteration++)
538 unsigned int cglo_flags_iteration = cglo_flags;
539 if (bStopCM && cgloIteration == 0)
541 cglo_flags_iteration |= CGLO_STOPCM;
542 cglo_flags_iteration &= ~CGLO_TEMPERATURE;
544 compute_globals(gstat, cr, ir, fr, ekind,
545 state->x.rvec_array(), state->v.rvec_array(), state->box, state->lambda[efptVDW],
547 nullptr, enerd, force_vir, shake_vir, total_vir, pres, mu_tot,
548 constr, &nullSignaller, state->box,
549 &totalNumberOfBondedInteractions, &bSumEkinhOld, cglo_flags_iteration
550 | (shouldCheckNumberOfBondedInteractions ? CGLO_CHECK_NUMBER_OF_BONDED_INTERACTIONS : 0));
551 if (cglo_flags_iteration & CGLO_STOPCM)
553 /* At initialization, do not pass x with acceleration-correction mode
554 * to avoid (incorrect) correction of the initial coordinates.
556 rvec *xPtr = nullptr;
557 if (vcm.mode != ecmLINEAR_ACCELERATION_CORRECTION)
559 xPtr = state->x.rvec_array();
561 process_and_stopcm_grp(fplog, &vcm, *mdatoms, xPtr, state->v.rvec_array());
562 inc_nrnb(nrnb, eNR_STOPCM, mdatoms->homenr);
565 checkNumberOfBondedInteractions(mdlog, cr, totalNumberOfBondedInteractions,
566 top_global, &top, state->x.rvec_array(), state->box,
567 &shouldCheckNumberOfBondedInteractions);
568 if (ir->eI == eiVVAK)
570 /* a second call to get the half step temperature initialized as well */
571 /* we do the same call as above, but turn the pressure off -- internally to
572 compute_globals, this is recognized as a velocity verlet half-step
573 kinetic energy calculation. This minimized excess variables, but
574 perhaps loses some logic?*/
576 compute_globals(gstat, cr, ir, fr, ekind,
577 state->x.rvec_array(), state->v.rvec_array(), state->box, state->lambda[efptVDW],
579 nullptr, enerd, force_vir, shake_vir, total_vir, pres, mu_tot,
580 constr, &nullSignaller, state->box,
581 nullptr, &bSumEkinhOld,
582 cglo_flags & ~CGLO_PRESSURE);
585 /* Calculate the initial half step temperature, and save the ekinh_old */
586 if (startingBehavior == StartingBehavior::NewSimulation)
588 for (i = 0; (i < ir->opts.ngtc); i++)
590 copy_mat(ekind->tcstat[i].ekinh, ekind->tcstat[i].ekinh_old);
594 /* need to make an initiation call to get the Trotter variables set, as well as other constants for non-trotter
595 temperature control */
596 auto trotter_seq = init_npt_vars(ir, state, &MassQ, bTrotter);
600 if (!ir->bContinuation)
602 if (constr && ir->eConstrAlg == econtLINCS)
605 "RMS relative constraint deviation after constraining: %.2e\n",
608 if (EI_STATE_VELOCITY(ir->eI))
610 real temp = enerd->term[F_TEMP];
613 /* Result of Ekin averaged over velocities of -half
614 * and +half step, while we only have -half step here.
618 fprintf(fplog, "Initial temperature: %g K\n", temp);
623 fprintf(stderr, "starting mdrun '%s'\n",
624 *(top_global->name));
627 sprintf(tbuf, "%8.1f", (ir->init_step+ir->nsteps)*ir->delta_t);
631 sprintf(tbuf, "%s", "infinite");
633 if (ir->init_step > 0)
635 fprintf(stderr, "%s steps, %s ps (continuing from step %s, %8.1f ps).\n",
636 gmx_step_str(ir->init_step+ir->nsteps, sbuf), tbuf,
637 gmx_step_str(ir->init_step, sbuf2),
638 ir->init_step*ir->delta_t);
642 fprintf(stderr, "%s steps, %s ps.\n",
643 gmx_step_str(ir->nsteps, sbuf), tbuf);
645 fprintf(fplog, "\n");
648 walltime_accounting_start_time(walltime_accounting);
649 wallcycle_start(wcycle, ewcRUN);
650 print_start(fplog, cr, walltime_accounting, "mdrun");
653 /* safest point to do file checkpointing is here. More general point would be immediately before integrator call */
654 int chkpt_ret = fcCheckPointParallel( cr->nodeid,
658 gmx_fatal( 3, __FILE__, __LINE__, "Checkpoint error on step %d\n", 0 );
662 /***********************************************************
666 ************************************************************/
669 /* Skip the first Nose-Hoover integration when we get the state from tpx */
670 bInitStep = startingBehavior == StartingBehavior::NewSimulation || EI_VV(ir->eI);
671 bSumEkinhOld = FALSE;
673 bNeedRepartition = FALSE;
675 bool simulationsShareState = false;
676 int nstSignalComm = nstglobalcomm;
678 // TODO This implementation of ensemble orientation restraints is nasty because
679 // a user can't just do multi-sim with single-sim orientation restraints.
680 bool usingEnsembleRestraints = (fcd->disres.nsystems > 1) || ((ms != nullptr) && (fcd->orires.nr != 0));
681 bool awhUsesMultiSim = (ir->bDoAwh && ir->awhParams->shareBiasMultisim && (ms != nullptr));
683 // Replica exchange, ensemble restraints and AWH need all
684 // simulations to remain synchronized, so they need
685 // checkpoints and stop conditions to act on the same step, so
686 // the propagation of such signals must take place between
687 // simulations, not just within simulations.
688 // TODO: Make algorithm initializers set these flags.
689 simulationsShareState = useReplicaExchange || usingEnsembleRestraints || awhUsesMultiSim;
691 if (simulationsShareState)
693 // Inter-simulation signal communication does not need to happen
694 // often, so we use a minimum of 200 steps to reduce overhead.
695 const int c_minimumInterSimulationSignallingInterval = 200;
696 nstSignalComm = ((c_minimumInterSimulationSignallingInterval + nstglobalcomm - 1)/nstglobalcomm)*nstglobalcomm;
700 auto stopHandler = stopHandlerBuilder->getStopHandlerMD(
701 compat::not_null<SimulationSignal*>(&signals[eglsSTOPCOND]), simulationsShareState,
702 MASTER(cr), ir->nstlist, mdrunOptions.reproducible, nstSignalComm,
703 mdrunOptions.maximumHoursToRun, ir->nstlist == 0, fplog, step, bNS, walltime_accounting);
705 auto checkpointHandler = std::make_unique<CheckpointHandler>(
706 compat::make_not_null<SimulationSignal*>(&signals[eglsCHKPT]),
707 simulationsShareState, ir->nstlist == 0, MASTER(cr),
708 mdrunOptions.writeConfout, mdrunOptions.checkpointOptions.period);
710 const bool resetCountersIsLocal = true;
711 auto resetHandler = std::make_unique<ResetHandler>(
712 compat::make_not_null<SimulationSignal*>(&signals[eglsRESETCOUNTERS]), !resetCountersIsLocal,
713 ir->nsteps, MASTER(cr), mdrunOptions.timingOptions.resetHalfway,
714 mdrunOptions.maximumHoursToRun, mdlog, wcycle, walltime_accounting);
716 const DDBalanceRegionHandler ddBalanceRegionHandler(cr);
718 step = ir->init_step;
721 // TODO extract this to new multi-simulation module
722 if (MASTER(cr) && isMultiSim(ms) && !useReplicaExchange)
724 if (!multisim_int_all_are_equal(ms, ir->nsteps))
726 GMX_LOG(mdlog.warning).appendText(
727 "Note: The number of steps is not consistent across multi simulations,\n"
728 "but we are proceeding anyway!");
730 if (!multisim_int_all_are_equal(ms, ir->init_step))
732 GMX_LOG(mdlog.warning).appendText(
733 "Note: The initial step is not consistent across multi simulations,\n"
734 "but we are proceeding anyway!");
738 /* and stop now if we should */
739 bLastStep = (bLastStep || (ir->nsteps >= 0 && step_rel > ir->nsteps));
743 /* Determine if this is a neighbor search step */
744 bNStList = (ir->nstlist > 0 && step % ir->nstlist == 0);
746 if (bPMETune && bNStList)
748 // This has to be here because PME load balancing is called so early.
749 // TODO: Move to after all booleans are defined.
750 if (useGpuForUpdate && !bFirstStep)
752 stateGpu->copyCoordinatesFromGpu(ArrayRef<RVec>(state->x), AtomLocality::Local);
753 stateGpu->waitCoordinatesReadyOnHost(AtomLocality::Local);
755 /* PME grid + cut-off optimization with GPUs or PME nodes */
756 pme_loadbal_do(pme_loadbal, cr,
757 (mdrunOptions.verbose && MASTER(cr)) ? stderr : nullptr,
759 *ir, fr, state->box, state->x,
765 wallcycle_start(wcycle, ewcSTEP);
767 bLastStep = (step_rel == ir->nsteps);
768 t = t0 + step*ir->delta_t;
770 // TODO Refactor this, so that nstfep does not need a default value of zero
771 if (ir->efep != efepNO || ir->bSimTemp)
773 /* find and set the current lambdas */
774 setCurrentLambdasLocal(step, ir->fepvals, lam0, state->lambda, state->fep_state);
776 bDoDHDL = do_per_step(step, ir->fepvals->nstdhdl);
777 bDoFEP = ((ir->efep != efepNO) && do_per_step(step, nstfep));
778 bDoExpanded = (do_per_step(step, ir->expandedvals->nstexpanded)
779 && (ir->bExpanded) && (step > 0) &&
780 (startingBehavior == StartingBehavior::NewSimulation));
783 bDoReplEx = (useReplicaExchange && (step > 0) && !bLastStep &&
784 do_per_step(step, replExParams.exchangeInterval));
786 if (doSimulatedAnnealing)
788 update_annealing_target_temp(ir, t, &upd);
791 /* Stop Center of Mass motion */
792 bStopCM = (ir->comm_mode != ecmNO && do_per_step(step, ir->nstcomm));
794 /* Determine whether or not to do Neighbour Searching */
795 bNS = (bFirstStep || bNStList || bExchanged || bNeedRepartition);
797 bLastStep = bLastStep || stopHandler->stoppingAfterCurrentStep(bNS);
799 /* do_log triggers energy and virial calculation. Because this leads
800 * to different code paths, forces can be different. Thus for exact
801 * continuation we should avoid extra log output.
802 * Note that the || bLastStep can result in non-exact continuation
803 * beyond the last step. But we don't consider that to be an issue.
806 (do_per_step(step, ir->nstlog) ||
807 (bFirstStep && startingBehavior == StartingBehavior::NewSimulation) ||
809 do_verbose = mdrunOptions.verbose &&
810 (step % mdrunOptions.verboseStepPrintInterval == 0 || bFirstStep || bLastStep);
812 if (useGpuForUpdate && !bFirstStep)
814 // Copy velocities from the GPU when needed:
815 // - On search steps to keep copy on host (device buffers are reinitialized).
816 // - When needed for the output.
817 if (bNS || do_per_step(step, ir->nstvout))
819 stateGpu->copyVelocitiesFromGpu(state->v, AtomLocality::Local);
820 stateGpu->waitVelocitiesReadyOnHost(AtomLocality::Local);
823 // Copy coordinate from the GPU when needed:
824 // - On search steps to keep copy on host (device buffers are reinitialized).
825 // - There are CPU bonded forces that need current coordinates
826 // - When needed for the output.
828 (runScheduleWork->domainWork.haveCpuBondedWork || runScheduleWork->domainWork.haveFreeEnergyWork) ||
829 do_per_step(step, ir->nstxout) || do_per_step(step, ir->nstxout_compressed))
831 stateGpu->copyCoordinatesFromGpu(ArrayRef<RVec>(state->x), AtomLocality::Local);
832 stateGpu->waitCoordinatesReadyOnHost(AtomLocality::Local);
836 if (bNS && !(bFirstStep && ir->bContinuation))
838 bMasterState = FALSE;
839 /* Correct the new box if it is too skewed */
840 if (inputrecDynamicBox(ir))
842 if (correct_box(fplog, step, state->box, graph))
847 if (DOMAINDECOMP(cr) && bMasterState)
849 dd_collect_state(cr->dd, state, state_global);
852 if (DOMAINDECOMP(cr))
854 /* Repartition the domain decomposition */
855 dd_partition_system(fplog, mdlog, step, cr,
856 bMasterState, nstglobalcomm,
857 state_global, *top_global, ir, imdSession,
859 state, &f, mdAtoms, &top, fr,
862 do_verbose && !bPMETunePrinting);
863 shouldCheckNumberOfBondedInteractions = true;
864 upd.setNumAtoms(state->natoms);
868 if (MASTER(cr) && do_log)
870 energyOutput.printHeader(fplog, step, t); /* can we improve the information printed here? */
873 if (ir->efep != efepNO)
875 update_mdatoms(mdatoms, state->lambda[efptMASS]);
881 /* We need the kinetic energy at minus the half step for determining
882 * the full step kinetic energy and possibly for T-coupling.*/
883 /* This may not be quite working correctly yet . . . . */
884 compute_globals(gstat, cr, ir, fr, ekind,
885 state->x.rvec_array(), state->v.rvec_array(), state->box, state->lambda[efptVDW],
887 wcycle, enerd, nullptr, nullptr, nullptr, nullptr, mu_tot,
888 constr, &nullSignaller, state->box,
889 &totalNumberOfBondedInteractions, &bSumEkinhOld,
890 CGLO_GSTAT | CGLO_TEMPERATURE | CGLO_CHECK_NUMBER_OF_BONDED_INTERACTIONS);
891 checkNumberOfBondedInteractions(mdlog, cr, totalNumberOfBondedInteractions,
892 top_global, &top, state->x.rvec_array(), state->box,
893 &shouldCheckNumberOfBondedInteractions);
895 clear_mat(force_vir);
897 checkpointHandler->decideIfCheckpointingThisStep(bNS, bFirstStep, bLastStep);
899 /* Determine the energy and pressure:
900 * at nstcalcenergy steps and at energy output steps (set below).
902 if (EI_VV(ir->eI) && (!bInitStep))
904 bCalcEnerStep = do_per_step(step, ir->nstcalcenergy);
905 bCalcVir = bCalcEnerStep ||
906 (ir->epc != epcNO && (do_per_step(step, ir->nstpcouple) || do_per_step(step-1, ir->nstpcouple)));
910 bCalcEnerStep = do_per_step(step, ir->nstcalcenergy);
911 bCalcVir = bCalcEnerStep ||
912 (ir->epc != epcNO && do_per_step(step, ir->nstpcouple));
914 bCalcEner = bCalcEnerStep;
916 do_ene = (do_per_step(step, ir->nstenergy) || bLastStep);
918 if (do_ene || do_log || bDoReplEx)
924 /* Do we need global communication ? */
925 bGStat = (bCalcVir || bCalcEner || bStopCM ||
926 do_per_step(step, nstglobalcomm) ||
927 (EI_VV(ir->eI) && inputrecNvtTrotter(ir) && do_per_step(step-1, nstglobalcomm)));
929 force_flags = (GMX_FORCE_STATECHANGED |
930 ((inputrecDynamicBox(ir)) ? GMX_FORCE_DYNAMICBOX : 0) |
931 GMX_FORCE_ALLFORCES |
932 (bCalcVir ? GMX_FORCE_VIRIAL : 0) |
933 (bCalcEner ? GMX_FORCE_ENERGY : 0) |
934 (bDoFEP ? GMX_FORCE_DHDL : 0)
939 /* Now is the time to relax the shells */
940 relax_shell_flexcon(fplog, cr, ms, mdrunOptions.verbose,
941 enforcedRotation, step,
942 ir, imdSession, pull_work, bNS, force_flags, &top,
945 state->x.arrayRefWithPadding(),
946 state->v.arrayRefWithPadding(),
950 f.arrayRefWithPadding(), force_vir, mdatoms,
952 shellfc, fr, runScheduleWork, t, mu_tot,
954 ddBalanceRegionHandler);
958 /* The AWH history need to be saved _before_ doing force calculations where the AWH bias is updated
959 (or the AWH update will be performed twice for one step when continuing). It would be best to
960 call this update function from do_md_trajectory_writing but that would occur after do_force.
961 One would have to divide the update_awh function into one function applying the AWH force
962 and one doing the AWH bias update. The update AWH bias function could then be called after
963 do_md_trajectory_writing (then containing update_awh_history).
964 The checkpointing will in the future probably moved to the start of the md loop which will
965 rid of this issue. */
966 if (awh && checkpointHandler->isCheckpointingStep() && MASTER(cr))
968 awh->updateHistory(state_global->awhHistory.get());
971 /* The coordinates (x) are shifted (to get whole molecules)
973 * This is parallellized as well, and does communication too.
974 * Check comments in sim_util.c
976 do_force(fplog, cr, ms, ir, awh.get(), enforcedRotation, imdSession,
978 step, nrnb, wcycle, &top,
979 state->box, state->x.arrayRefWithPadding(), &state->hist,
980 f.arrayRefWithPadding(), force_vir, mdatoms, enerd, fcd,
981 state->lambda, graph,
982 fr, runScheduleWork, vsite, mu_tot, t, ed ? ed->getLegacyED() : nullptr,
983 (bNS ? GMX_FORCE_NS : 0) | force_flags,
984 ddBalanceRegionHandler);
987 // VV integrators do not need the following velocity half step
988 // if it is the first step after starting from a checkpoint.
989 // That is, the half step is needed on all other steps, and
990 // also the first step when starting from a .tpr file.
991 if (EI_VV(ir->eI) && (!bFirstStep || startingBehavior == StartingBehavior::NewSimulation))
992 /* ############### START FIRST UPDATE HALF-STEP FOR VV METHODS############### */
994 rvec *vbuf = nullptr;
996 wallcycle_start(wcycle, ewcUPDATE);
997 if (ir->eI == eiVV && bInitStep)
999 /* if using velocity verlet with full time step Ekin,
1000 * take the first half step only to compute the
1001 * virial for the first step. From there,
1002 * revert back to the initial coordinates
1003 * so that the input is actually the initial step.
1005 snew(vbuf, state->natoms);
1006 copy_rvecn(state->v.rvec_array(), vbuf, 0, state->natoms); /* should make this better for parallelizing? */
1010 /* this is for NHC in the Ekin(t+dt/2) version of vv */
1011 trotter_update(ir, step, ekind, enerd, state, total_vir, mdatoms, &MassQ, trotter_seq, ettTSEQ1);
1014 update_coords(step, ir, mdatoms, state, f.arrayRefWithPadding(), fcd,
1015 ekind, M, &upd, etrtVELOCITY1,
1018 wallcycle_stop(wcycle, ewcUPDATE);
1019 constrain_velocities(step, nullptr,
1023 bCalcVir, do_log, do_ene);
1024 wallcycle_start(wcycle, ewcUPDATE);
1025 /* if VV, compute the pressure and constraints */
1026 /* For VV2, we strictly only need this if using pressure
1027 * control, but we really would like to have accurate pressures
1029 * Think about ways around this in the future?
1030 * For now, keep this choice in comments.
1032 /*bPres = (ir->eI==eiVV || inputrecNptTrotter(ir)); */
1033 /*bTemp = ((ir->eI==eiVV &&(!bInitStep)) || (ir->eI==eiVVAK && inputrecNptTrotter(ir)));*/
1035 bTemp = ((ir->eI == eiVV && (!bInitStep)) || (ir->eI == eiVVAK));
1036 if (bCalcEner && ir->eI == eiVVAK)
1038 bSumEkinhOld = TRUE;
1040 /* for vv, the first half of the integration actually corresponds to the previous step.
1041 So we need information from the last step in the first half of the integration */
1042 if (bGStat || do_per_step(step-1, nstglobalcomm))
1044 wallcycle_stop(wcycle, ewcUPDATE);
1045 compute_globals(gstat, cr, ir, fr, ekind,
1046 state->x.rvec_array(), state->v.rvec_array(), state->box, state->lambda[efptVDW],
1047 mdatoms, nrnb, &vcm,
1048 wcycle, enerd, force_vir, shake_vir, total_vir, pres, mu_tot,
1049 constr, &nullSignaller, state->box,
1050 &totalNumberOfBondedInteractions, &bSumEkinhOld,
1051 (bGStat ? CGLO_GSTAT : 0)
1052 | (bCalcEner ? CGLO_ENERGY : 0)
1053 | (bTemp ? CGLO_TEMPERATURE : 0)
1054 | (bPres ? CGLO_PRESSURE : 0)
1055 | (bPres ? CGLO_CONSTRAINT : 0)
1056 | (bStopCM ? CGLO_STOPCM : 0)
1057 | (shouldCheckNumberOfBondedInteractions ? CGLO_CHECK_NUMBER_OF_BONDED_INTERACTIONS : 0)
1060 /* explanation of above:
1061 a) We compute Ekin at the full time step
1062 if 1) we are using the AveVel Ekin, and it's not the
1063 initial step, or 2) if we are using AveEkin, but need the full
1064 time step kinetic energy for the pressure (always true now, since we want accurate statistics).
1065 b) If we are using EkinAveEkin for the kinetic energy for the temperature control, we still feed in
1066 EkinAveVel because it's needed for the pressure */
1067 checkNumberOfBondedInteractions(mdlog, cr, totalNumberOfBondedInteractions,
1068 top_global, &top, state->x.rvec_array(), state->box,
1069 &shouldCheckNumberOfBondedInteractions);
1072 process_and_stopcm_grp(fplog, &vcm, *mdatoms, state->x.rvec_array(), state->v.rvec_array());
1073 inc_nrnb(nrnb, eNR_STOPCM, mdatoms->homenr);
1075 wallcycle_start(wcycle, ewcUPDATE);
1077 /* temperature scaling and pressure scaling to produce the extended variables at t+dt */
1082 m_add(force_vir, shake_vir, total_vir); /* we need the un-dispersion corrected total vir here */
1083 trotter_update(ir, step, ekind, enerd, state, total_vir, mdatoms, &MassQ, trotter_seq, ettTSEQ2);
1085 /* TODO This is only needed when we're about to write
1086 * a checkpoint, because we use it after the restart
1087 * (in a kludge?). But what should we be doing if
1088 * the startingBehavior is NewSimulation or bInitStep are true? */
1089 if (inputrecNptTrotter(ir) || inputrecNphTrotter(ir))
1091 copy_mat(shake_vir, state->svir_prev);
1092 copy_mat(force_vir, state->fvir_prev);
1094 if (inputrecNvtTrotter(ir) && ir->eI == eiVV)
1096 /* update temperature and kinetic energy now that step is over - this is the v(t+dt) point */
1097 enerd->term[F_TEMP] = sum_ekin(&(ir->opts), ekind, nullptr, (ir->eI == eiVV), FALSE);
1098 enerd->term[F_EKIN] = trace(ekind->ekin);
1101 else if (bExchanged)
1103 wallcycle_stop(wcycle, ewcUPDATE);
1104 /* We need the kinetic energy at minus the half step for determining
1105 * the full step kinetic energy and possibly for T-coupling.*/
1106 /* This may not be quite working correctly yet . . . . */
1107 compute_globals(gstat, cr, ir, fr, ekind,
1108 state->x.rvec_array(), state->v.rvec_array(), state->box, state->lambda[efptVDW],
1109 mdatoms, nrnb, &vcm,
1110 wcycle, enerd, nullptr, nullptr, nullptr, nullptr, mu_tot,
1111 constr, &nullSignaller, state->box,
1112 nullptr, &bSumEkinhOld,
1113 CGLO_GSTAT | CGLO_TEMPERATURE);
1114 wallcycle_start(wcycle, ewcUPDATE);
1117 /* if it's the initial step, we performed this first step just to get the constraint virial */
1118 if (ir->eI == eiVV && bInitStep)
1120 copy_rvecn(vbuf, state->v.rvec_array(), 0, state->natoms);
1123 wallcycle_stop(wcycle, ewcUPDATE);
1126 /* compute the conserved quantity */
1129 saved_conserved_quantity = NPT_energy(ir, state, &MassQ);
1132 last_ekin = enerd->term[F_EKIN];
1134 if ((ir->eDispCorr != edispcEnerPres) && (ir->eDispCorr != edispcAllEnerPres))
1136 saved_conserved_quantity -= enerd->term[F_DISPCORR];
1138 /* sum up the foreign energy and dhdl terms for vv. currently done every step so that dhdl is correct in the .edr */
1139 if (ir->efep != efepNO)
1141 sum_dhdl(enerd, state->lambda, *ir->fepvals);
1145 /* ######## END FIRST UPDATE STEP ############## */
1146 /* ######## If doing VV, we now have v(dt) ###### */
1149 /* perform extended ensemble sampling in lambda - we don't
1150 actually move to the new state before outputting
1151 statistics, but if performing simulated tempering, we
1152 do update the velocities and the tau_t. */
1154 lamnew = ExpandedEnsembleDynamics(fplog, ir, enerd, state, &MassQ, state->fep_state, state->dfhist, step, state->v.rvec_array(), mdatoms);
1155 /* history is maintained in state->dfhist, but state_global is what is sent to trajectory and log output */
1158 copy_df_history(state_global->dfhist, state->dfhist);
1162 /* Now we have the energies and forces corresponding to the
1163 * coordinates at time t. We must output all of this before
1166 do_md_trajectory_writing(fplog, cr, nfile, fnm, step, step_rel, t,
1167 ir, state, state_global, observablesHistory,
1169 outf, energyOutput, ekind, f,
1170 checkpointHandler->isCheckpointingStep(),
1171 bRerunMD, bLastStep,
1172 mdrunOptions.writeConfout,
1174 /* Check if IMD step and do IMD communication, if bIMD is TRUE. */
1175 bInteractiveMDstep = imdSession->run(step, bNS, state->box, state->x.rvec_array(), t);
1177 /* kludge -- virial is lost with restart for MTTK NPT control. Must reload (saved earlier). */
1178 if (startingBehavior != StartingBehavior::NewSimulation &&
1179 (inputrecNptTrotter(ir) || inputrecNphTrotter(ir)))
1181 copy_mat(state->svir_prev, shake_vir);
1182 copy_mat(state->fvir_prev, force_vir);
1185 stopHandler->setSignal();
1186 resetHandler->setSignal(walltime_accounting);
1188 if (bGStat || !PAR(cr))
1190 /* In parallel we only have to check for checkpointing in steps
1191 * where we do global communication,
1192 * otherwise the other nodes don't know.
1194 checkpointHandler->setSignal(walltime_accounting);
1197 /* ######### START SECOND UPDATE STEP ################# */
1199 /* at the start of step, randomize or scale the velocities ((if vv. Restriction of Andersen controlled
1202 if (ETC_ANDERSEN(ir->etc)) /* keep this outside of update_tcouple because of the extra info required to pass */
1204 gmx_bool bIfRandomize;
1205 bIfRandomize = update_randomize_velocities(ir, step, cr, mdatoms, state->v, &upd, constr);
1206 /* if we have constraints, we have to remove the kinetic energy parallel to the bonds */
1207 if (constr && bIfRandomize)
1209 constrain_velocities(step, nullptr,
1213 bCalcVir, do_log, do_ene);
1216 /* Box is changed in update() when we do pressure coupling,
1217 * but we should still use the old box for energy corrections and when
1218 * writing it to the energy file, so it matches the trajectory files for
1219 * the same timestep above. Make a copy in a separate array.
1221 copy_mat(state->box, lastbox);
1225 wallcycle_start(wcycle, ewcUPDATE);
1226 /* UPDATE PRESSURE VARIABLES IN TROTTER FORMULATION WITH CONSTRAINTS */
1229 trotter_update(ir, step, ekind, enerd, state, total_vir, mdatoms, &MassQ, trotter_seq, ettTSEQ3);
1230 /* We can only do Berendsen coupling after we have summed
1231 * the kinetic energy or virial. Since the happens
1232 * in global_state after update, we should only do it at
1233 * step % nstlist = 1 with bGStatEveryStep=FALSE.
1238 update_tcouple(step, ir, state, ekind, &MassQ, mdatoms);
1239 update_pcouple_before_coordinates(fplog, step, ir, state,
1240 parrinellorahmanMu, M,
1246 /* velocity half-step update */
1247 update_coords(step, ir, mdatoms, state, f.arrayRefWithPadding(), fcd,
1248 ekind, M, &upd, etrtVELOCITY2,
1252 /* Above, initialize just copies ekinh into ekin,
1253 * it doesn't copy position (for VV),
1254 * and entire integrator for MD.
1257 if (ir->eI == eiVVAK)
1259 cbuf.resize(state->x.size());
1260 std::copy(state->x.begin(), state->x.end(), cbuf.begin());
1263 /* With leap-frog type integrators we compute the kinetic energy
1264 * at a whole time step as the average of the half-time step kinetic
1265 * energies of two subsequent steps. Therefore we need to compute the
1266 * half step kinetic energy also if we need energies at the next step.
1268 const bool needHalfStepKineticEnergy = (!EI_VV(ir->eI) && do_per_step(step+1, nstglobalcomm));
1270 if (useGpuForUpdate)
1274 integrator->set(stateGpu->getCoordinates(), stateGpu->getVelocities(), stateGpu->getForces(),
1275 top.idef, *mdatoms, ekind->ngtc);
1277 set_pbc(&pbc, epbcXYZ, state->box);
1278 integrator->setPbc(&pbc);
1280 // Copy data to the GPU after buffers might have being reinitialized
1281 stateGpu->copyVelocitiesToGpu(state->v, AtomLocality::Local);
1282 stateGpu->copyCoordinatesToGpu(ArrayRef<RVec>(state->x), AtomLocality::Local);
1285 stateGpu->copyForcesToGpu(ArrayRef<RVec>(f), AtomLocality::All);
1287 // TODO: Use StepWorkload fields.
1288 bool useGpuFBufferOps = simulationWork.useGpuBufferOps && !(bCalcVir || bCalcEner);
1290 bool doTempCouple = (ir->etc != etcNO && do_per_step(step + ir->nsttcouple - 1, ir->nsttcouple));
1291 bool doParrinelloRahman = (ir->epc == epcPARRINELLORAHMAN && do_per_step(step + ir->nstpcouple - 1, ir->nstpcouple));
1293 // This applies Leap-Frog, LINCS and SETTLE in succession
1294 integrator->integrate(stateGpu->getForcesReadyOnDeviceEvent(AtomLocality::Local, useGpuFBufferOps),
1295 ir->delta_t, true, bCalcVir, shake_vir,
1296 doTempCouple, ekind->tcstat,
1297 doParrinelloRahman, ir->nstpcouple*ir->delta_t, M);
1299 // Copy velocities D2H after update if:
1300 // - Globals are computed this step (includes the energy output steps).
1301 // - Temperature is needed for the next step.
1302 if (bGStat || needHalfStepKineticEnergy)
1304 stateGpu->copyVelocitiesFromGpu(state->v, AtomLocality::Local);
1305 stateGpu->waitVelocitiesReadyOnHost(AtomLocality::Local);
1306 stateGpu->copyCoordinatesFromGpu(ArrayRef<RVec>(state->x), AtomLocality::Local);
1307 stateGpu->waitCoordinatesReadyOnHost(AtomLocality::Local);
1312 update_coords(step, ir, mdatoms, state, f.arrayRefWithPadding(), fcd,
1313 ekind, M, &upd, etrtPOSITION, cr, constr);
1315 wallcycle_stop(wcycle, ewcUPDATE);
1317 constrain_coordinates(step, &dvdl_constr, state,
1320 bCalcVir, do_log, do_ene);
1322 update_sd_second_half(step, &dvdl_constr, ir, mdatoms, state,
1323 cr, nrnb, wcycle, &upd, constr, do_log, do_ene);
1324 finish_update(ir, mdatoms,
1326 nrnb, wcycle, &upd, constr);
1329 if (ir->bPull && ir->pull->bSetPbcRefToPrevStepCOM)
1331 updatePrevStepPullCom(pull_work, state);
1334 if (ir->eI == eiVVAK)
1336 /* erase F_EKIN and F_TEMP here? */
1337 /* just compute the kinetic energy at the half step to perform a trotter step */
1338 compute_globals(gstat, cr, ir, fr, ekind,
1339 state->x.rvec_array(), state->v.rvec_array(), state->box, state->lambda[efptVDW],
1340 mdatoms, nrnb, &vcm,
1341 wcycle, enerd, force_vir, shake_vir, total_vir, pres, mu_tot,
1342 constr, &nullSignaller, lastbox,
1343 nullptr, &bSumEkinhOld,
1344 (bGStat ? CGLO_GSTAT : 0) | CGLO_TEMPERATURE
1346 wallcycle_start(wcycle, ewcUPDATE);
1347 trotter_update(ir, step, ekind, enerd, state, total_vir, mdatoms, &MassQ, trotter_seq, ettTSEQ4);
1348 /* now we know the scaling, we can compute the positions again */
1349 std::copy(cbuf.begin(), cbuf.end(), state->x.begin());
1351 update_coords(step, ir, mdatoms, state, f.arrayRefWithPadding(), fcd,
1352 ekind, M, &upd, etrtPOSITION, cr, constr);
1353 wallcycle_stop(wcycle, ewcUPDATE);
1355 /* do we need an extra constraint here? just need to copy out of as_rvec_array(state->v.data()) to upd->xp? */
1356 /* are the small terms in the shake_vir here due
1357 * to numerical errors, or are they important
1358 * physically? I'm thinking they are just errors, but not completely sure.
1359 * For now, will call without actually constraining, constr=NULL*/
1360 finish_update(ir, mdatoms,
1362 nrnb, wcycle, &upd, nullptr);
1366 /* this factor or 2 correction is necessary
1367 because half of the constraint force is removed
1368 in the vv step, so we have to double it. See
1369 the Redmine issue #1255. It is not yet clear
1370 if the factor of 2 is exact, or just a very
1371 good approximation, and this will be
1372 investigated. The next step is to see if this
1373 can be done adding a dhdl contribution from the
1374 rattle step, but this is somewhat more
1375 complicated with the current code. Will be
1376 investigated, hopefully for 4.6.3. However,
1377 this current solution is much better than
1378 having it completely wrong.
1380 enerd->term[F_DVDL_CONSTR] += 2*dvdl_constr;
1384 enerd->term[F_DVDL_CONSTR] += dvdl_constr;
1387 if (vsite != nullptr)
1389 wallcycle_start(wcycle, ewcVSITECONSTR);
1390 if (graph != nullptr)
1392 shift_self(graph, state->box, state->x.rvec_array());
1394 construct_vsites(vsite, state->x.rvec_array(), ir->delta_t, state->v.rvec_array(),
1395 top.idef.iparams, top.idef.il,
1396 fr->ePBC, fr->bMolPBC, cr, state->box);
1398 if (graph != nullptr)
1400 unshift_self(graph, state->box, state->x.rvec_array());
1402 wallcycle_stop(wcycle, ewcVSITECONSTR);
1405 /* ############## IF NOT VV, Calculate globals HERE ############ */
1406 /* With Leap-Frog we can skip compute_globals at
1407 * non-communication steps, but we need to calculate
1408 * the kinetic energy one step before communication.
1411 // Organize to do inter-simulation signalling on steps if
1412 // and when algorithms require it.
1413 bool doInterSimSignal = (simulationsShareState && do_per_step(step, nstSignalComm));
1415 if (bGStat || needHalfStepKineticEnergy || doInterSimSignal)
1417 // Since we're already communicating at this step, we
1418 // can propagate intra-simulation signals. Note that
1419 // check_nstglobalcomm has the responsibility for
1420 // choosing the value of nstglobalcomm that is one way
1421 // bGStat becomes true, so we can't get into a
1422 // situation where e.g. checkpointing can't be
1424 bool doIntraSimSignal = true;
1425 SimulationSignaller signaller(&signals, cr, ms, doInterSimSignal, doIntraSimSignal);
1427 compute_globals(gstat, cr, ir, fr, ekind,
1428 state->x.rvec_array(), state->v.rvec_array(), state->box, state->lambda[efptVDW],
1429 mdatoms, nrnb, &vcm,
1430 wcycle, enerd, force_vir, shake_vir, total_vir, pres, mu_tot,
1433 &totalNumberOfBondedInteractions, &bSumEkinhOld,
1434 (bGStat ? CGLO_GSTAT : 0)
1435 | (!EI_VV(ir->eI) && bCalcEner ? CGLO_ENERGY : 0)
1436 | (!EI_VV(ir->eI) && bStopCM ? CGLO_STOPCM : 0)
1437 | (!EI_VV(ir->eI) ? CGLO_TEMPERATURE : 0)
1438 | (!EI_VV(ir->eI) ? CGLO_PRESSURE : 0)
1440 | (shouldCheckNumberOfBondedInteractions ? CGLO_CHECK_NUMBER_OF_BONDED_INTERACTIONS : 0)
1442 checkNumberOfBondedInteractions(mdlog, cr, totalNumberOfBondedInteractions,
1443 top_global, &top, state->x.rvec_array(), state->box,
1444 &shouldCheckNumberOfBondedInteractions);
1445 if (!EI_VV(ir->eI) && bStopCM)
1447 process_and_stopcm_grp(fplog, &vcm, *mdatoms, state->x.rvec_array(), state->v.rvec_array());
1448 inc_nrnb(nrnb, eNR_STOPCM, mdatoms->homenr);
1450 // TODO: The special case of removing CM motion should be dealt more gracefully
1451 if (useGpuForUpdate)
1453 stateGpu->copyCoordinatesToGpu(ArrayRef<RVec>(state->x), AtomLocality::Local);
1454 stateGpu->waitCoordinatesCopiedToDevice(AtomLocality::Local);
1460 /* ############# END CALC EKIN AND PRESSURE ################# */
1462 /* Note: this is OK, but there are some numerical precision issues with using the convergence of
1463 the virial that should probably be addressed eventually. state->veta has better properies,
1464 but what we actually need entering the new cycle is the new shake_vir value. Ideally, we could
1465 generate the new shake_vir, but test the veta value for convergence. This will take some thought. */
1467 if (ir->efep != efepNO && !EI_VV(ir->eI))
1469 /* Sum up the foreign energy and dhdl terms for md and sd.
1470 Currently done every step so that dhdl is correct in the .edr */
1471 sum_dhdl(enerd, state->lambda, *ir->fepvals);
1474 update_pcouple_after_coordinates(fplog, step, ir, mdatoms,
1475 pres, force_vir, shake_vir,
1479 /* ################# END UPDATE STEP 2 ################# */
1480 /* #### We now have r(t+dt) and v(t+dt/2) ############# */
1482 /* The coordinates (x) were unshifted in update */
1485 /* We will not sum ekinh_old,
1486 * so signal that we still have to do it.
1488 bSumEkinhOld = TRUE;
1493 /* ######### BEGIN PREPARING EDR OUTPUT ########### */
1495 /* use the directly determined last velocity, not actually the averaged half steps */
1496 if (bTrotter && ir->eI == eiVV)
1498 enerd->term[F_EKIN] = last_ekin;
1500 enerd->term[F_ETOT] = enerd->term[F_EPOT] + enerd->term[F_EKIN];
1502 if (integratorHasConservedEnergyQuantity(ir))
1506 enerd->term[F_ECONSERVED] = enerd->term[F_ETOT] + saved_conserved_quantity;
1510 enerd->term[F_ECONSERVED] = enerd->term[F_ETOT] + NPT_energy(ir, state, &MassQ);
1513 /* ######### END PREPARING EDR OUTPUT ########### */
1519 if (fplog && do_log && bDoExpanded)
1521 /* only needed if doing expanded ensemble */
1522 PrintFreeEnergyInfoToFile(fplog, ir->fepvals, ir->expandedvals, ir->bSimTemp ? ir->simtempvals : nullptr,
1523 state_global->dfhist, state->fep_state, ir->nstlog, step);
1527 energyOutput.addDataAtEnergyStep(bDoDHDL, bCalcEnerStep,
1528 t, mdatoms->tmass, enerd, state,
1529 ir->fepvals, ir->expandedvals, lastbox,
1530 shake_vir, force_vir, total_vir, pres,
1531 ekind, mu_tot, constr);
1535 energyOutput.recordNonEnergyStep();
1538 gmx_bool do_dr = do_per_step(step, ir->nstdisreout);
1539 gmx_bool do_or = do_per_step(step, ir->nstorireout);
1541 if (doSimulatedAnnealing)
1543 energyOutput.printAnnealingTemperatures(do_log ? fplog : nullptr, groups, &(ir->opts));
1545 if (do_log || do_ene || do_dr || do_or)
1547 energyOutput.printStepToEnergyFile(mdoutf_get_fp_ene(outf), do_ene, do_dr, do_or,
1548 do_log ? fplog : nullptr,
1555 pull_print_output(pull_work, step, t);
1558 if (do_per_step(step, ir->nstlog))
1560 if (fflush(fplog) != 0)
1562 gmx_fatal(FARGS, "Cannot flush logfile - maybe you are out of disk space?");
1568 /* Have to do this part _after_ outputting the logfile and the edr file */
1569 /* Gets written into the state at the beginning of next loop*/
1570 state->fep_state = lamnew;
1572 /* Print the remaining wall clock time for the run */
1573 if (isMasterSimMasterRank(ms, MASTER(cr)) &&
1574 (do_verbose || gmx_got_usr_signal()) &&
1579 fprintf(stderr, "\n");
1581 print_time(stderr, walltime_accounting, step, ir, cr);
1584 /* Ion/water position swapping.
1585 * Not done in last step since trajectory writing happens before this call
1586 * in the MD loop and exchanges would be lost anyway. */
1587 bNeedRepartition = FALSE;
1588 if ((ir->eSwapCoords != eswapNO) && (step > 0) && !bLastStep &&
1589 do_per_step(step, ir->swap->nstswap))
1591 bNeedRepartition = do_swapcoords(cr, step, t, ir, swap, wcycle,
1592 as_rvec_array(state->x.data()),
1594 MASTER(cr) && mdrunOptions.verbose,
1597 if (bNeedRepartition && DOMAINDECOMP(cr))
1599 dd_collect_state(cr->dd, state, state_global);
1603 /* Replica exchange */
1607 bExchanged = replica_exchange(fplog, cr, ms, repl_ex,
1608 state_global, enerd,
1612 if ( (bExchanged || bNeedRepartition) && DOMAINDECOMP(cr) )
1614 dd_partition_system(fplog, mdlog, step, cr, TRUE, 1,
1615 state_global, *top_global, ir, imdSession,
1617 state, &f, mdAtoms, &top, fr,
1619 nrnb, wcycle, FALSE);
1620 shouldCheckNumberOfBondedInteractions = true;
1621 upd.setNumAtoms(state->natoms);
1627 /* ####### SET VARIABLES FOR NEXT ITERATION IF THEY STILL NEED IT ###### */
1628 /* With all integrators, except VV, we need to retain the pressure
1629 * at the current step for coupling at the next step.
1631 if ((state->flags & (1U<<estPRES_PREV)) &&
1633 (ir->nstpcouple > 0 && step % ir->nstpcouple == 0)))
1635 /* Store the pressure in t_state for pressure coupling
1636 * at the next MD step.
1638 copy_mat(pres, state->pres_prev);
1641 /* ####### END SET VARIABLES FOR NEXT ITERATION ###### */
1643 if ( (membed != nullptr) && (!bLastStep) )
1645 rescale_membed(step_rel, membed, as_rvec_array(state_global->x.data()));
1648 cycles = wallcycle_stop(wcycle, ewcSTEP);
1649 if (DOMAINDECOMP(cr) && wcycle)
1651 dd_cycles_add(cr->dd, cycles, ddCyclStep);
1654 /* increase the MD step number */
1658 resetHandler->resetCounters(
1659 step, step_rel, mdlog, fplog, cr, fr->nbv.get(),
1660 nrnb, fr->pmedata, pme_loadbal, wcycle, walltime_accounting);
1662 /* If bIMD is TRUE, the master updates the IMD energy record and sends positions to VMD client */
1663 imdSession->updateEnergyRecordAndSendPositionsAndEnergies(bInteractiveMDstep, step, bCalcEner);
1666 /* End of main MD loop */
1668 /* Closing TNG files can include compressing data. Therefore it is good to do that
1669 * before stopping the time measurements. */
1670 mdoutf_tng_close(outf);
1672 /* Stop measuring walltime */
1673 walltime_accounting_end_time(walltime_accounting);
1675 if (!thisRankHasDuty(cr, DUTY_PME))
1677 /* Tell the PME only node to finish */
1678 gmx_pme_send_finish(cr);
1683 if (ir->nstcalcenergy > 0)
1685 energyOutput.printAnnealingTemperatures(fplog, groups, &(ir->opts));
1686 energyOutput.printAverages(fplog, groups);
1693 pme_loadbal_done(pme_loadbal, fplog, mdlog, fr->nbv->useGpu());
1696 done_shellfc(fplog, shellfc, step_rel);
1698 if (useReplicaExchange && MASTER(cr))
1700 print_replica_exchange_statistics(fplog, repl_ex);
1703 walltime_accounting_set_nsteps_done(walltime_accounting, step_rel);
1705 global_stat_destroy(gstat);