src/gromacs/mdrun/mimic.cpp

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  35
  36 /*! \internal \file
  37  *
  38  * \brief Declares the loop for MiMiC QM/MM
  39  *
  40  * \author Viacheslav Bolnykh <v.bolnykh@hpc-leap.eu>
  41  * \ingroup module_mdrun
  42  */
  43 #include "gmxpre.h"
  44
  45 #include <cinttypes>
  46 #include <cmath>
  47 #include <cstdio>
  48 #include <cstdlib>
  49
  50 #include <algorithm>
  51 #include <memory>
  52
  53 #include "gromacs/applied_forces/awh/awh.h"
  54 #include "gromacs/commandline/filenm.h"
  55 #include "gromacs/domdec/collect.h"
  56 #include "gromacs/domdec/dlbtiming.h"
  57 #include "gromacs/domdec/domdec.h"
  58 #include "gromacs/domdec/domdec_network.h"
  59 #include "gromacs/domdec/domdec_struct.h"
  60 #include "gromacs/domdec/localtopologychecker.h"
  61 #include "gromacs/domdec/mdsetup.h"
  62 #include "gromacs/domdec/partition.h"
  63 #include "gromacs/essentialdynamics/edsam.h"
  64 #include "gromacs/ewald/pme_load_balancing.h"
  65 #include "gromacs/ewald/pme_pp.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/listed_forces/listed_forces.h"
  71 #include "gromacs/math/functions.h"
  72 #include "gromacs/math/utilities.h"
  73 #include "gromacs/math/vec.h"
  74 #include "gromacs/math/vectypes.h"
  75 #include "gromacs/mdlib/checkpointhandler.h"
  76 #include "gromacs/mdlib/compute_io.h"
  77 #include "gromacs/mdlib/constr.h"
  78 #include "gromacs/mdlib/ebin.h"
  79 #include "gromacs/mdlib/enerdata_utils.h"
  80 #include "gromacs/mdlib/energyoutput.h"
  81 #include "gromacs/mdlib/expanded.h"
  82 #include "gromacs/mdlib/force.h"
  83 #include "gromacs/mdlib/force_flags.h"
  84 #include "gromacs/mdlib/forcerec.h"
  85 #include "gromacs/mdlib/freeenergyparameters.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/vcm.h"
  99 #include "gromacs/mdlib/vsite.h"
 100 #include "gromacs/mdrunutility/handlerestart.h"
 101 #include "gromacs/mdrunutility/multisim.h"
 102 #include "gromacs/mdrunutility/printtime.h"
 103 #include "gromacs/mdtypes/awh_history.h"
 104 #include "gromacs/mdtypes/awh_params.h"
 105 #include "gromacs/mdtypes/commrec.h"
 106 #include "gromacs/mdtypes/df_history.h"
 107 #include "gromacs/mdtypes/enerdata.h"
 108 #include "gromacs/mdtypes/energyhistory.h"
 109 #include "gromacs/mdtypes/forcebuffers.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/observablesreducer.h"
 119 #include "gromacs/mdtypes/simulation_workload.h"
 120 #include "gromacs/mdtypes/state.h"
 121 #include "gromacs/mimic/communicator.h"
 122 #include "gromacs/mimic/utilities.h"
 123 #include "gromacs/pbcutil/pbc.h"
 124 #include "gromacs/pulling/pull.h"
 125 #include "gromacs/timing/wallcycle.h"
 126 #include "gromacs/timing/walltime_accounting.h"
 127 #include "gromacs/topology/atoms.h"
 128 #include "gromacs/topology/idef.h"
 129 #include "gromacs/topology/mtop_util.h"
 130 #include "gromacs/topology/topology.h"
 131 #include "gromacs/trajectory/trajectoryframe.h"
 132 #include "gromacs/utility/basedefinitions.h"
 133 #include "gromacs/utility/cstringutil.h"
 134 #include "gromacs/utility/fatalerror.h"
 135 #include "gromacs/utility/logger.h"
 136 #include "gromacs/utility/real.h"
 137
 138 #include "legacysimulator.h"
 139 #include "replicaexchange.h"
 140 #include "shellfc.h"
 141
 142 using gmx::SimulationSignaller;
 143
 144 void gmx::LegacySimulator::do_mimic()
 145 {
 146     const t_inputrec* ir = inputrec;
 147     double            t;
 148     bool              isLastStep               = false;
 149     bool              doFreeEnergyPerturbation = false;
 150     unsigned int      force_flags;
 151     tensor            force_vir, shake_vir, total_vir, pres;
 152     rvec              mu_tot;
 153     ForceBuffers      f;
 154     gmx_global_stat_t gstat;
 155     gmx_shellfc_t*    shellfc;
 156
 157     double cycles;
 158
 159     SimulationSignals signals;
 160     // Most global communnication stages don't propagate mdrun
 161     // signals, and will use this object to achieve that.
 162     SimulationSignaller nullSignaller(nullptr, nullptr, nullptr, false, false);
 163
 164     if (ir->bExpanded)
 165     {
 166         gmx_fatal(FARGS, "Expanded ensemble not supported by MiMiC.");
 167     }
 168     if (ir->bSimTemp)
 169     {
 170         gmx_fatal(FARGS, "Simulated tempering not supported by MiMiC.");
 171     }
 172     if (ir->bDoAwh)
 173     {
 174         gmx_fatal(FARGS, "AWH not supported by MiMiC.");
 175     }
 176     if (replExParams.exchangeInterval > 0)
 177     {
 178         gmx_fatal(FARGS, "Replica exchange not supported by MiMiC.");
 179     }
 180     if (opt2bSet("-ei", nfile, fnm) || observablesHistory->edsamHistory != nullptr)
 181     {
 182         gmx_fatal(FARGS, "Essential dynamics not supported by MiMiC.");
 183     }
 184     if (ir->bIMD)
 185     {
 186         gmx_fatal(FARGS, "Interactive MD not supported by MiMiC.");
 187     }
 188     if (isMultiSim(ms))
 189     {
 190         gmx_fatal(FARGS, "Multiple simulations not supported by MiMiC.");
 191     }
 192     if (std::any_of(ir->opts.annealing, ir->opts.annealing + ir->opts.ngtc, [](SimulatedAnnealing i) {
 193             return i != SimulatedAnnealing::No;
 194         }))
 195     {
 196         gmx_fatal(FARGS, "Simulated annealing not supported by MiMiC.");
 197     }
 198
 199     /* Settings for rerun */
 200     {
 201         // TODO: Avoid changing inputrec (#3854)
 202         auto* nonConstInputrec               = const_cast<t_inputrec*>(inputrec);
 203         nonConstInputrec->nstlist            = 1;
 204         nonConstInputrec->nstcalcenergy      = 1;
 205         nonConstInputrec->nstxout_compressed = 0;
 206     }
 207     int        nstglobalcomm = 1;
 208     const bool bNS           = true;
 209
 210     ObservablesReducer observablesReducer = observablesReducerBuilder->build();
 211
 212     if (MASTER(cr))
 213     {
 214         MimicCommunicator::init();
 215         auto* nonConstGlobalTopology = const_cast<gmx_mtop_t*>(&top_global);
 216         MimicCommunicator::sendInitData(nonConstGlobalTopology, state_global->x);
 217         // TODO: Avoid changing inputrec (#3854)
 218         auto* nonConstInputrec   = const_cast<t_inputrec*>(inputrec);
 219         nonConstInputrec->nsteps = MimicCommunicator::getStepNumber();
 220     }
 221     if (DOMAINDECOMP(cr))
 222     {
 223         // TODO: Avoid changing inputrec (#3854)
 224         auto* nonConstInputrec = const_cast<t_inputrec*>(inputrec);
 225         gmx_bcast(sizeof(ir->nsteps), &nonConstInputrec->nsteps, cr->mpi_comm_mygroup);
 226     }
 227
 228     const SimulationGroups* groups = &top_global.groups;
 229     {
 230         auto* nonConstGlobalTopology                         = const_cast<gmx_mtop_t*>(&top_global);
 231         nonConstGlobalTopology->intermolecularExclusionGroup = genQmmmIndices(top_global);
 232     }
 233
 234     initialize_lambdas(fplog,
 235                        ir->efep,
 236                        ir->bSimTemp,
 237                        *ir->fepvals,
 238                        ir->simtempvals->temperatures,
 239                        gmx::arrayRefFromArray(ir->opts.ref_t, ir->opts.ngtc),
 240                        MASTER(cr),
 241                        &state_global->fep_state,
 242                        state_global->lambda);
 243
 244     const bool        simulationsShareState = false;
 245     gmx_mdoutf*       outf                  = init_mdoutf(fplog,
 246                                    nfile,
 247                                    fnm,
 248                                    mdrunOptions,
 249                                    cr,
 250                                    outputProvider,
 251                                    mdModulesNotifiers,
 252                                    ir,
 253                                    top_global,
 254                                    oenv,
 255                                    wcycle,
 256                                    StartingBehavior::NewSimulation,
 257                                    simulationsShareState,
 258                                    ms);
 259     gmx::EnergyOutput energyOutput(mdoutf_get_fp_ene(outf),
 260                                    top_global,
 261                                    *ir,
 262                                    pull_work,
 263                                    mdoutf_get_fp_dhdl(outf),
 264                                    true,
 265                                    StartingBehavior::NewSimulation,
 266                                    simulationsShareState,
 267                                    mdModulesNotifiers);
 268
 269     gstat = global_stat_init(ir);
 270
 271     /* Check for polarizable models and flexible constraints */
 272     shellfc = init_shell_flexcon(fplog,
 273                                  top_global,
 274                                  constr ? constr->numFlexibleConstraints() : 0,
 275                                  ir->nstcalcenergy,
 276                                  DOMAINDECOMP(cr),
 277                                  runScheduleWork->simulationWork.useGpuPme);
 278
 279     {
 280         double io = compute_io(ir, top_global.natoms, *groups, energyOutput.numEnergyTerms(), 1);
 281         if ((io > 2000) && MASTER(cr))
 282         {
 283             fprintf(stderr, "\nWARNING: This run will generate roughly %.0f Mb of data\n\n", io);
 284         }
 285     }
 286
 287     // Local state only becomes valid now.
 288     std::unique_ptr<t_state> stateInstance;
 289     t_state*                 state;
 290
 291     gmx_localtop_t top(top_global.ffparams);
 292
 293     if (DOMAINDECOMP(cr))
 294     {
 295         stateInstance = std::make_unique<t_state>();
 296         state         = stateInstance.get();
 297         dd_init_local_state(*cr->dd, state_global, state);
 298
 299         /* Distribute the charge groups over the nodes from the master node */
 300         dd_partition_system(fplog,
 301                             mdlog,
 302                             ir->init_step,
 303                             cr,
 304                             TRUE,
 305                             1,
 306                             state_global,
 307                             top_global,
 308                             *ir,
 309                             imdSession,
 310                             pull_work,
 311                             state,
 312                             &f,
 313                             mdAtoms,
 314                             &top,
 315                             fr,
 316                             vsite,
 317                             constr,
 318                             nrnb,
 319                             nullptr,
 320                             FALSE);
 321     }
 322     else
 323     {
 324         state_change_natoms(state_global, state_global->natoms);
 325         /* Copy the pointer to the global state */
 326         state = state_global;
 327
 328         mdAlgorithmsSetupAtomData(cr, *ir, top_global, &top, fr, &f, mdAtoms, constr, vsite, shellfc);
 329     }
 330
 331     auto* mdatoms = mdAtoms->mdatoms();
 332
 333     // NOTE: The global state is no longer used at this point.
 334     // But state_global is still used as temporary storage space for writing
 335     // the global state to file and potentially for replica exchange.
 336     // (Global topology should persist.)
 337
 338     update_mdatoms(mdatoms, state->lambda[FreeEnergyPerturbationCouplingType::Mass]);
 339
 340     if (ir->efep != FreeEnergyPerturbationType::No && ir->fepvals->nstdhdl != 0)
 341     {
 342         doFreeEnergyPerturbation = true;
 343     }
 344
 345     int64_t step     = ir->init_step;
 346     int64_t step_rel = 0;
 347
 348     {
 349         int cglo_flags = CGLO_GSTAT;
 350         if (DOMAINDECOMP(cr) && dd_localTopologyChecker(*cr->dd).shouldCheckNumberOfBondedInteractions())
 351         {
 352             cglo_flags |= CGLO_CHECK_NUMBER_OF_BONDED_INTERACTIONS;
 353         }
 354         bool   bSumEkinhOld = false;
 355         t_vcm* vcm          = nullptr;
 356         compute_globals(gstat,
 357                         cr,
 358                         ir,
 359                         fr,
 360                         ekind,
 361                         makeConstArrayRef(state->x),
 362                         makeConstArrayRef(state->v),
 363                         state->box,
 364                         mdatoms,
 365                         nrnb,
 366                         vcm,
 367                         nullptr,
 368                         enerd,
 369                         force_vir,
 370                         shake_vir,
 371                         total_vir,
 372                         pres,
 373                         gmx::ArrayRef<real>{},
 374                         &nullSignaller,
 375                         state->box,
 376                         &bSumEkinhOld,
 377                         cglo_flags,
 378                         step,
 379                         &observablesReducer);
 380         if (DOMAINDECOMP(cr))
 381         {
 382             dd_localTopologyChecker(cr->dd)->checkNumberOfBondedInteractions(
 383                     &top, makeConstArrayRef(state->x), state->box);
 384         }
 385     }
 386
 387     if (MASTER(cr))
 388     {
 389         fprintf(stderr, "starting MiMiC MD run '%s'\n\n", *(top_global.name));
 390         if (mdrunOptions.verbose)
 391         {
 392             fprintf(stderr,
 393                     "Calculated time to finish depends on nsteps from "
 394                     "run input file,\nwhich may not correspond to the time "
 395                     "needed to process input trajectory.\n\n");
 396         }
 397         fprintf(fplog, "\n");
 398     }
 399
 400     walltime_accounting_start_time(walltime_accounting);
 401     wallcycle_start(wcycle, WallCycleCounter::Run);
 402     print_start(fplog, cr, walltime_accounting, "mdrun");
 403
 404     /***********************************************************
 405      *
 406      *             Loop over MD steps
 407      *
 408      ************************************************************/
 409
 410     if (constr)
 411     {
 412         GMX_LOG(mdlog.info)
 413                 .asParagraph()
 414                 .appendText(
 415                         "Simulations has constraints. Constraints will "
 416                         "be handled by CPMD.");
 417     }
 418
 419     GMX_LOG(mdlog.info)
 420             .asParagraph()
 421             .appendText(
 422                     "MiMiC does not report kinetic energy, total energy, temperature, virial and "
 423                     "pressure.");
 424
 425     auto stopHandler = stopHandlerBuilder->getStopHandlerMD(
 426             compat::not_null<SimulationSignal*>(&signals[eglsSTOPCOND]),
 427             false,
 428             MASTER(cr),
 429             ir->nstlist,
 430             mdrunOptions.reproducible,
 431             nstglobalcomm,
 432             mdrunOptions.maximumHoursToRun,
 433             ir->nstlist == 0,
 434             fplog,
 435             step,
 436             bNS,
 437             walltime_accounting);
 438
 439     // we don't do counter resetting in rerun - finish will always be valid
 440     walltime_accounting_set_valid_finish(walltime_accounting);
 441
 442     const DDBalanceRegionHandler ddBalanceRegionHandler(cr);
 443
 444     /* and stop now if we should */
 445     isLastStep = (isLastStep || (ir->nsteps >= 0 && step_rel > ir->nsteps));
 446     while (!isLastStep)
 447     {
 448         isLastStep = (isLastStep || (ir->nsteps >= 0 && step_rel == ir->nsteps));
 449         wallcycle_start(wcycle, WallCycleCounter::Step);
 450
 451         t = step;
 452
 453         if (MASTER(cr))
 454         {
 455             MimicCommunicator::getCoords(&state_global->x, state_global->natoms);
 456         }
 457
 458         if (ir->efep != FreeEnergyPerturbationType::No)
 459         {
 460             state->lambda = currentLambdas(step, *(ir->fepvals), state_global->fep_state);
 461         }
 462
 463         if (MASTER(cr))
 464         {
 465             const bool constructVsites = ((vsite != nullptr) && mdrunOptions.rerunConstructVsites);
 466             if (constructVsites && DOMAINDECOMP(cr))
 467             {
 468                 gmx_fatal(FARGS,
 469                           "Vsite recalculation with -rerun is not implemented with domain "
 470                           "decomposition, "
 471                           "use a single rank");
 472             }
 473             if (constructVsites)
 474             {
 475                 wallcycle_start(wcycle, WallCycleCounter::VsiteConstr);
 476                 vsite->construct(state->x, state->v, state->box, VSiteOperation::PositionsAndVelocities);
 477                 wallcycle_stop(wcycle, WallCycleCounter::VsiteConstr);
 478             }
 479         }
 480
 481         if (DOMAINDECOMP(cr))
 482         {
 483             /* Repartition the domain decomposition */
 484             const bool bMasterState = true;
 485             dd_partition_system(fplog,
 486                                 mdlog,
 487                                 step,
 488                                 cr,
 489                                 bMasterState,
 490                                 nstglobalcomm,
 491                                 state_global,
 492                                 top_global,
 493                                 *ir,
 494                                 imdSession,
 495                                 pull_work,
 496                                 state,
 497                                 &f,
 498                                 mdAtoms,
 499                                 &top,
 500                                 fr,
 501                                 vsite,
 502                                 constr,
 503                                 nrnb,
 504                                 wcycle,
 505                                 mdrunOptions.verbose);
 506         }
 507
 508         if (MASTER(cr))
 509         {
 510             EnergyOutput::printHeader(fplog, step, t); /* can we improve the information printed here? */
 511         }
 512
 513         if (ir->efep != FreeEnergyPerturbationType::No)
 514         {
 515             update_mdatoms(mdatoms, state->lambda[FreeEnergyPerturbationCouplingType::Mass]);
 516         }
 517
 518         force_flags = (GMX_FORCE_STATECHANGED | GMX_FORCE_DYNAMICBOX | GMX_FORCE_ALLFORCES
 519                        | GMX_FORCE_VIRIAL | // TODO: Get rid of this once #2649 is solved
 520                        GMX_FORCE_ENERGY | (doFreeEnergyPerturbation ? GMX_FORCE_DHDL : 0));
 521
 522         if (shellfc)
 523         {
 524             /* Now is the time to relax the shells */
 525             relax_shell_flexcon(fplog,
 526                                 cr,
 527                                 ms,
 528                                 mdrunOptions.verbose,
 529                                 enforcedRotation,
 530                                 step,
 531                                 ir,
 532                                 imdSession,
 533                                 pull_work,
 534                                 bNS,
 535                                 force_flags,
 536                                 &top,
 537                                 constr,
 538                                 enerd,
 539                                 state->natoms,
 540                                 state->x.arrayRefWithPadding(),
 541                                 state->v.arrayRefWithPadding(),
 542                                 state->box,
 543                                 state->lambda,
 544                                 &state->hist,
 545                                 &f.view(),
 546                                 force_vir,
 547                                 *mdatoms,
 548                                 nrnb,
 549                                 wcycle,
 550                                 shellfc,
 551                                 fr,
 552                                 runScheduleWork,
 553                                 t,
 554                                 mu_tot,
 555                                 vsite,
 556                                 ddBalanceRegionHandler);
 557         }
 558         else
 559         {
 560             /* The coordinates (x) are shifted (to get whole molecules)
 561              * in do_force.
 562              * This is parallellized as well, and does communication too.
 563              * Check comments in sim_util.c
 564              */
 565             Awh*       awh = nullptr;
 566             gmx_edsam* ed  = nullptr;
 567             do_force(fplog,
 568                      cr,
 569                      ms,
 570                      *ir,
 571                      awh,
 572                      enforcedRotation,
 573                      imdSession,
 574                      pull_work,
 575                      step,
 576                      nrnb,
 577                      wcycle,
 578                      &top,
 579                      state->box,
 580                      state->x.arrayRefWithPadding(),
 581                      &state->hist,
 582                      &f.view(),
 583                      force_vir,
 584                      mdatoms,
 585                      enerd,
 586                      state->lambda,
 587                      fr,
 588                      runScheduleWork,
 589                      vsite,
 590                      mu_tot,
 591                      t,
 592                      ed,
 593                      GMX_FORCE_NS | force_flags,
 594                      ddBalanceRegionHandler);
 595         }
 596
 597         /* Now we have the energies and forces corresponding to the
 598          * coordinates at time t.
 599          */
 600         {
 601             const bool isCheckpointingStep = false;
 602             const bool doRerun             = false;
 603             const bool bSumEkinhOld        = false;
 604             do_md_trajectory_writing(fplog,
 605                                      cr,
 606                                      nfile,
 607                                      fnm,
 608                                      step,
 609                                      step_rel,
 610                                      t,
 611                                      ir,
 612                                      state,
 613                                      state_global,
 614                                      observablesHistory,
 615                                      top_global,
 616                                      fr,
 617                                      outf,
 618                                      energyOutput,
 619                                      ekind,
 620                                      f.view().force(),
 621                                      isCheckpointingStep,
 622                                      doRerun,
 623                                      isLastStep,
 624                                      mdrunOptions.writeConfout,
 625                                      bSumEkinhOld);
 626         }
 627
 628         stopHandler->setSignal();
 629
 630         {
 631             const bool          doInterSimSignal = false;
 632             const bool          doIntraSimSignal = true;
 633             bool                bSumEkinhOld     = false;
 634             t_vcm*              vcm              = nullptr;
 635             SimulationSignaller signaller(&signals, cr, ms, doInterSimSignal, doIntraSimSignal);
 636
 637             int cglo_flags = CGLO_GSTAT | CGLO_ENERGY;
 638             if (DOMAINDECOMP(cr) && dd_localTopologyChecker(*cr->dd).shouldCheckNumberOfBondedInteractions())
 639             {
 640                 cglo_flags |= CGLO_CHECK_NUMBER_OF_BONDED_INTERACTIONS;
 641             }
 642             compute_globals(gstat,
 643                             cr,
 644                             ir,
 645                             fr,
 646                             ekind,
 647                             makeConstArrayRef(state->x),
 648                             makeConstArrayRef(state->v),
 649                             state->box,
 650                             mdatoms,
 651                             nrnb,
 652                             vcm,
 653                             wcycle,
 654                             enerd,
 655                             nullptr,
 656                             nullptr,
 657                             nullptr,
 658                             nullptr,
 659                             constr != nullptr ? constr->rmsdData() : gmx::ArrayRef<real>{},
 660                             &signaller,
 661                             state->box,
 662                             &bSumEkinhOld,
 663                             cglo_flags,
 664                             step,
 665                             &observablesReducer);
 666             if (DOMAINDECOMP(cr))
 667             {
 668                 dd_localTopologyChecker(cr->dd)->checkNumberOfBondedInteractions(
 669                         &top, makeConstArrayRef(state->x), state->box);
 670             }
 671         }
 672
 673         {
 674             gmx::HostVector<gmx::RVec>     fglobal(top_global.natoms);
 675             gmx::ArrayRef<gmx::RVec>       ftemp;
 676             gmx::ArrayRef<const gmx::RVec> flocal = f.view().force();
 677             if (DOMAINDECOMP(cr))
 678             {
 679                 ftemp = gmx::makeArrayRef(fglobal);
 680                 dd_collect_vec(cr->dd, state->ddp_count, state->ddp_count_cg_gl, state->cg_gl, flocal, ftemp);
 681             }
 682             else
 683             {
 684                 ftemp = f.view().force();
 685             }
 686
 687             if (MASTER(cr))
 688             {
 689                 MimicCommunicator::sendEnergies(enerd->term[F_EPOT]);
 690                 MimicCommunicator::sendForces(ftemp, state_global->natoms);
 691             }
 692         }
 693
 694
 695         /* Note: this is OK, but there are some numerical precision issues with using the convergence of
 696            the virial that should probably be addressed eventually. state->veta has better properies,
 697            but what we actually need entering the new cycle is the new shake_vir value. Ideally, we could
 698            generate the new shake_vir, but test the veta value for convergence.  This will take some thought. */
 699
 700         if (ir->efep != FreeEnergyPerturbationType::No)
 701         {
 702             /* Sum up the foreign energy and dhdl terms for md and sd.
 703                Currently done every step so that dhdl is correct in the .edr */
 704             accumulateKineticLambdaComponents(enerd, state->lambda, *ir->fepvals);
 705         }
 706
 707         /* Output stuff */
 708         if (MASTER(cr))
 709         {
 710             const bool bCalcEnerStep = true;
 711             energyOutput.addDataAtEnergyStep(doFreeEnergyPerturbation,
 712                                              bCalcEnerStep,
 713                                              t,
 714                                              mdatoms->tmass,
 715                                              enerd,
 716                                              ir->fepvals.get(),
 717                                              ir->expandedvals.get(),
 718                                              state->box,
 719                                              PTCouplingArrays({ state->boxv,
 720                                                                 state->nosehoover_xi,
 721                                                                 state->nosehoover_vxi,
 722                                                                 state->nhpres_xi,
 723                                                                 state->nhpres_vxi }),
 724                                              state->fep_state,
 725                                              total_vir,
 726                                              pres,
 727                                              ekind,
 728                                              mu_tot,
 729                                              constr);
 730
 731             const bool do_ene = true;
 732             const bool do_log = true;
 733             Awh*       awh    = nullptr;
 734             const bool do_dr  = ir->nstdisreout != 0;
 735             const bool do_or  = ir->nstorireout != 0;
 736
 737             EnergyOutput::printAnnealingTemperatures(do_log ? fplog : nullptr, groups, &(ir->opts));
 738             energyOutput.printStepToEnergyFile(mdoutf_get_fp_ene(outf),
 739                                                do_ene,
 740                                                do_dr,
 741                                                do_or,
 742                                                do_log ? fplog : nullptr,
 743                                                step,
 744                                                t,
 745                                                fr->fcdata.get(),
 746                                                awh);
 747
 748             if (do_per_step(step, ir->nstlog))
 749             {
 750                 if (fflush(fplog) != 0)
 751                 {
 752                     gmx_fatal(FARGS, "Cannot flush logfile - maybe you are out of disk space?");
 753                 }
 754             }
 755         }
 756
 757         /* Print the remaining wall clock time for the run */
 758         if (isMasterSimMasterRank(ms, MASTER(cr)) && (mdrunOptions.verbose || gmx_got_usr_signal()))
 759         {
 760             if (shellfc)
 761             {
 762                 fprintf(stderr, "\n");
 763             }
 764             print_time(stderr, walltime_accounting, step, ir, cr);
 765         }
 766
 767         cycles = wallcycle_stop(wcycle, WallCycleCounter::Step);
 768         if (DOMAINDECOMP(cr) && wcycle)
 769         {
 770             dd_cycles_add(cr->dd, cycles, ddCyclStep);
 771         }
 772
 773         /* increase the MD step number */
 774         step++;
 775         step_rel++;
 776     }
 777     /* End of main MD loop */
 778
 779     /* Closing TNG files can include compressing data. Therefore it is good to do that
 780      * before stopping the time measurements. */
 781     mdoutf_tng_close(outf);
 782
 783     /* Stop measuring walltime */
 784     walltime_accounting_end_time(walltime_accounting);
 785
 786     if (MASTER(cr))
 787     {
 788         MimicCommunicator::finalize();
 789     }
 790
 791     if (!thisRankHasDuty(cr, DUTY_PME))
 792     {
 793         /* Tell the PME only node to finish */
 794         gmx_pme_send_finish(cr);
 795     }
 796
 797     done_mdoutf(outf);
 798
 799     done_shellfc(fplog, shellfc, step_rel);
 800
 801     walltime_accounting_set_nsteps_done(walltime_accounting, step_rel);
 802 }