src/gromacs/modularsimulator/modularsimulator.cpp

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2019,2020, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
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  35 /*! \internal \file
  36  * \brief Defines the modular simulator
  37  *
  38  * \author Pascal Merz <pascal.merz@me.com>
  39  * \ingroup module_modularsimulator
  40  */
  41
  42 #include "gmxpre.h"
  43
  44 #include "modularsimulator.h"
  45
  46 #include "gromacs/commandline/filenm.h"
  47 #include "gromacs/domdec/domdec.h"
  48 #include "gromacs/ewald/pme.h"
  49 #include "gromacs/ewald/pme_load_balancing.h"
  50 #include "gromacs/ewald/pme_pp.h"
  51 #include "gromacs/gmxlib/network.h"
  52 #include "gromacs/gmxlib/nrnb.h"
  53 #include "gromacs/listed_forces/listed_forces.h"
  54 #include "gromacs/mdlib/checkpointhandler.h"
  55 #include "gromacs/mdlib/constr.h"
  56 #include "gromacs/mdlib/coupling.h"
  57 #include "gromacs/mdlib/energyoutput.h"
  58 #include "gromacs/mdlib/mdatoms.h"
  59 #include "gromacs/mdlib/resethandler.h"
  60 #include "gromacs/mdlib/update.h"
  61 #include "gromacs/mdrun/replicaexchange.h"
  62 #include "gromacs/mdrun/shellfc.h"
  63 #include "gromacs/mdrunutility/handlerestart.h"
  64 #include "gromacs/mdrunutility/printtime.h"
  65 #include "gromacs/mdtypes/commrec.h"
  66 #include "gromacs/mdtypes/fcdata.h"
  67 #include "gromacs/mdtypes/forcerec.h"
  68 #include "gromacs/mdtypes/inputrec.h"
  69 #include "gromacs/mdtypes/mdatom.h"
  70 #include "gromacs/mdtypes/mdrunoptions.h"
  71 #include "gromacs/mdtypes/observableshistory.h"
  72 #include "gromacs/nbnxm/nbnxm.h"
  73 #include "gromacs/topology/mtop_util.h"
  74 #include "gromacs/topology/topology.h"
  75 #include "gromacs/utility/fatalerror.h"
  76
  77 #include "compositesimulatorelement.h"
  78 #include "computeglobalselement.h"
  79 #include "constraintelement.h"
  80 #include "energydata.h"
  81 #include "forceelement.h"
  82 #include "freeenergyperturbationdata.h"
  83 #include "parrinellorahmanbarostat.h"
  84 #include "propagator.h"
  85 #include "signallers.h"
  86 #include "simulatoralgorithm.h"
  87 #include "statepropagatordata.h"
  88 #include "trajectoryelement.h"
  89 #include "vrescalethermostat.h"
  90
  91 namespace gmx
  92 {
  93 void ModularSimulator::run()
  94 {
  95     GMX_LOG(mdlog.info).asParagraph().appendText("Using the modular simulator.");
  96
  97     ModularSimulatorAlgorithmBuilder algorithmBuilder(compat::make_not_null(this));
  98     auto                             algorithm = algorithmBuilder.build();
  99
 100     while (const auto* task = algorithm.getNextTask())
 101     {
 102         // execute task
 103         (*task)();
 104     }
 105 }
 106
 107 std::unique_ptr<ISimulatorElement> ModularSimulatorAlgorithmBuilder::buildForces(
 108         SignallerBuilder<NeighborSearchSignaller>* neighborSearchSignallerBuilder,
 109         SignallerBuilder<EnergySignaller>*         energySignallerBuilder,
 110         StatePropagatorData*                       statePropagatorDataPtr,
 111         EnergyData*                                energyDataPtr,
 112         FreeEnergyPerturbationData*                freeEnergyPerturbationDataPtr,
 113         TopologyHolder*                            topologyHolder)
 114 {
 115     const bool isVerbose    = mdrunOptions.verbose;
 116     const bool isDynamicBox = inputrecDynamicBox(inputrec);
 117
 118     auto forceElement = std::make_unique<ForceElement>(
 119             statePropagatorDataPtr, energyDataPtr, freeEnergyPerturbationDataPtr, isVerbose,
 120             isDynamicBox, fplog, cr, inputrec, mdAtoms, nrnb, fr, wcycle, runScheduleWork, vsite,
 121             imdSession, pull_work, constr, top_global, enforcedRotation);
 122     topologyHolder->registerClient(forceElement.get());
 123     neighborSearchSignallerBuilder->registerSignallerClient(compat::make_not_null(forceElement.get()));
 124     energySignallerBuilder->registerSignallerClient(compat::make_not_null(forceElement.get()));
 125
 126     // std::move *should* not be needed with c++-14, but clang-3.6 still requires it
 127     return std::move(forceElement);
 128 }
 129
 130 std::unique_ptr<ISimulatorElement> ModularSimulatorAlgorithmBuilder::buildIntegrator(
 131         SignallerBuilder<NeighborSearchSignaller>* neighborSearchSignallerBuilder,
 132         SignallerBuilder<LastStepSignaller>*       lastStepSignallerBuilder,
 133         SignallerBuilder<EnergySignaller>*         energySignallerBuilder,
 134         SignallerBuilder<LoggingSignaller>*        loggingSignallerBuilder,
 135         SignallerBuilder<TrajectorySignaller>*     trajectorySignallerBuilder,
 136         TrajectoryElementBuilder*                  trajectoryElementBuilder,
 137         std::vector<ICheckpointHelperClient*>*     checkpointClients,
 138         CheckBondedInteractionsCallbackPtr*        checkBondedInteractionsCallback,
 139         compat::not_null<StatePropagatorData*>     statePropagatorDataPtr,
 140         compat::not_null<EnergyData*>              energyDataPtr,
 141         FreeEnergyPerturbationData*                freeEnergyPerturbationDataPtr,
 142         bool                                       hasReadEkinState,
 143         TopologyHolder*                            topologyHolder,
 144         SimulationSignals*                         signals)
 145 {
 146     auto forceElement = buildForces(neighborSearchSignallerBuilder, energySignallerBuilder,
 147                                     statePropagatorDataPtr, energyDataPtr,
 148                                     freeEnergyPerturbationDataPtr, topologyHolder);
 149
 150     // list of elements owned by the simulator composite object
 151     std::vector<std::unique_ptr<ISimulatorElement>> elementsOwnershipList;
 152     // call list of the simulator composite object
 153     std::vector<compat::not_null<ISimulatorElement*>> elementCallList;
 154
 155     std::function<void()> needToCheckNumberOfBondedInteractions;
 156     if (inputrec->eI == eiMD)
 157     {
 158         auto computeGlobalsElement =
 159                 std::make_unique<ComputeGlobalsElement<ComputeGlobalsAlgorithm::LeapFrog>>(
 160                         statePropagatorDataPtr, energyDataPtr, freeEnergyPerturbationDataPtr,
 161                         signals, nstglobalcomm_, fplog, mdlog, cr, inputrec, mdAtoms, nrnb, wcycle,
 162                         fr, top_global, constr, hasReadEkinState);
 163         topologyHolder->registerClient(computeGlobalsElement.get());
 164         energySignallerBuilder->registerSignallerClient(compat::make_not_null(computeGlobalsElement.get()));
 165         trajectorySignallerBuilder->registerSignallerClient(
 166                 compat::make_not_null(computeGlobalsElement.get()));
 167
 168         *checkBondedInteractionsCallback =
 169                 computeGlobalsElement->getCheckNumberOfBondedInteractionsCallback();
 170
 171         auto propagator = std::make_unique<Propagator<IntegrationStep::LeapFrog>>(
 172                 inputrec->delta_t, statePropagatorDataPtr, mdAtoms, wcycle);
 173
 174         addToCallListAndMove(std::move(forceElement), elementCallList, elementsOwnershipList);
 175         auto stateElement = compat::make_not_null(statePropagatorDataPtr->element());
 176         trajectoryElementBuilder->registerWriterClient(stateElement);
 177         trajectorySignallerBuilder->registerSignallerClient(stateElement);
 178         lastStepSignallerBuilder->registerSignallerClient(stateElement);
 179         checkpointClients->emplace_back(stateElement);
 180         // we have a full microstate at time t here!
 181         addToCallList(stateElement, elementCallList);
 182         if (inputrec->etc == etcVRESCALE)
 183         {
 184             // TODO: With increased complexity of the propagator, this will need further development,
 185             //       e.g. using propagators templated for velocity propagation policies and a builder
 186             propagator->setNumVelocityScalingVariables(inputrec->opts.ngtc);
 187             auto thermostat = std::make_unique<VRescaleThermostat>(
 188                     inputrec->nsttcouple, -1, false, inputrec->ld_seed, inputrec->opts.ngtc,
 189                     inputrec->delta_t * inputrec->nsttcouple, inputrec->opts.ref_t, inputrec->opts.tau_t,
 190                     inputrec->opts.nrdf, energyDataPtr, propagator->viewOnVelocityScaling(),
 191                     propagator->velocityScalingCallback(), state_global, cr, inputrec->bContinuation);
 192             checkpointClients->emplace_back(thermostat.get());
 193             energyDataPtr->setVRescaleThermostat(thermostat.get());
 194             addToCallListAndMove(std::move(thermostat), elementCallList, elementsOwnershipList);
 195         }
 196
 197         std::unique_ptr<ParrinelloRahmanBarostat> prBarostat = nullptr;
 198         if (inputrec->epc == epcPARRINELLORAHMAN)
 199         {
 200             // Building the PR barostat here since it needs access to the propagator
 201             // and we want to be able to move the propagator object
 202             prBarostat = std::make_unique<ParrinelloRahmanBarostat>(
 203                     inputrec->nstpcouple, -1, inputrec->delta_t * inputrec->nstpcouple,
 204                     inputrec->init_step, propagator->viewOnPRScalingMatrix(),
 205                     propagator->prScalingCallback(), statePropagatorDataPtr, energyDataPtr, fplog,
 206                     inputrec, mdAtoms, state_global, cr, inputrec->bContinuation);
 207             energyDataPtr->setParrinelloRahamnBarostat(prBarostat.get());
 208             checkpointClients->emplace_back(prBarostat.get());
 209         }
 210         addToCallListAndMove(std::move(propagator), elementCallList, elementsOwnershipList);
 211         if (constr)
 212         {
 213             auto constraintElement = std::make_unique<ConstraintsElement<ConstraintVariable::Positions>>(
 214                     constr, statePropagatorDataPtr, energyDataPtr, freeEnergyPerturbationDataPtr,
 215                     MASTER(cr), fplog, inputrec, mdAtoms->mdatoms());
 216             auto constraintElementPtr = compat::make_not_null(constraintElement.get());
 217             energySignallerBuilder->registerSignallerClient(constraintElementPtr);
 218             trajectorySignallerBuilder->registerSignallerClient(constraintElementPtr);
 219             loggingSignallerBuilder->registerSignallerClient(constraintElementPtr);
 220
 221             addToCallListAndMove(std::move(constraintElement), elementCallList, elementsOwnershipList);
 222         }
 223
 224         addToCallListAndMove(std::move(computeGlobalsElement), elementCallList, elementsOwnershipList);
 225         auto energyElement = compat::make_not_null(energyDataPtr->element());
 226         trajectoryElementBuilder->registerWriterClient(energyElement);
 227         trajectorySignallerBuilder->registerSignallerClient(energyElement);
 228         energySignallerBuilder->registerSignallerClient(energyElement);
 229         checkpointClients->emplace_back(energyElement);
 230         // we have the energies at time t here!
 231         addToCallList(energyElement, elementCallList);
 232         if (prBarostat)
 233         {
 234             addToCallListAndMove(std::move(prBarostat), elementCallList, elementsOwnershipList);
 235         }
 236     }
 237     else if (inputrec->eI == eiVV)
 238     {
 239         auto computeGlobalsElement =
 240                 std::make_unique<ComputeGlobalsElement<ComputeGlobalsAlgorithm::VelocityVerlet>>(
 241                         statePropagatorDataPtr, energyDataPtr, freeEnergyPerturbationDataPtr,
 242                         signals, nstglobalcomm_, fplog, mdlog, cr, inputrec, mdAtoms, nrnb, wcycle,
 243                         fr, &topologyHolder->globalTopology(), constr, hasReadEkinState);
 244         topologyHolder->registerClient(computeGlobalsElement.get());
 245         energySignallerBuilder->registerSignallerClient(compat::make_not_null(computeGlobalsElement.get()));
 246         trajectorySignallerBuilder->registerSignallerClient(
 247                 compat::make_not_null(computeGlobalsElement.get()));
 248
 249         *checkBondedInteractionsCallback =
 250                 computeGlobalsElement->getCheckNumberOfBondedInteractionsCallback();
 251
 252         auto propagatorVelocities = std::make_unique<Propagator<IntegrationStep::VelocitiesOnly>>(
 253                 inputrec->delta_t * 0.5, statePropagatorDataPtr, mdAtoms, wcycle);
 254         auto propagatorVelocitiesAndPositions =
 255                 std::make_unique<Propagator<IntegrationStep::VelocityVerletPositionsAndVelocities>>(
 256                         inputrec->delta_t, statePropagatorDataPtr, mdAtoms, wcycle);
 257
 258         addToCallListAndMove(std::move(forceElement), elementCallList, elementsOwnershipList);
 259
 260         std::unique_ptr<ParrinelloRahmanBarostat> prBarostat = nullptr;
 261         if (inputrec->epc == epcPARRINELLORAHMAN)
 262         {
 263             // Building the PR barostat here since it needs access to the propagator
 264             // and we want to be able to move the propagator object
 265             prBarostat = std::make_unique<ParrinelloRahmanBarostat>(
 266                     inputrec->nstpcouple, -1, inputrec->delta_t * inputrec->nstpcouple,
 267                     inputrec->init_step, propagatorVelocities->viewOnPRScalingMatrix(),
 268                     propagatorVelocities->prScalingCallback(), statePropagatorDataPtr, energyDataPtr,
 269                     fplog, inputrec, mdAtoms, state_global, cr, inputrec->bContinuation);
 270             energyDataPtr->setParrinelloRahamnBarostat(prBarostat.get());
 271             checkpointClients->emplace_back(prBarostat.get());
 272         }
 273         addToCallListAndMove(std::move(propagatorVelocities), elementCallList, elementsOwnershipList);
 274         if (constr)
 275         {
 276             auto constraintElement = std::make_unique<ConstraintsElement<ConstraintVariable::Velocities>>(
 277                     constr, statePropagatorDataPtr, energyDataPtr, freeEnergyPerturbationDataPtr,
 278                     MASTER(cr), fplog, inputrec, mdAtoms->mdatoms());
 279             energySignallerBuilder->registerSignallerClient(compat::make_not_null(constraintElement.get()));
 280             trajectorySignallerBuilder->registerSignallerClient(
 281                     compat::make_not_null(constraintElement.get()));
 282             loggingSignallerBuilder->registerSignallerClient(
 283                     compat::make_not_null(constraintElement.get()));
 284
 285             addToCallListAndMove(std::move(constraintElement), elementCallList, elementsOwnershipList);
 286         }
 287         addToCallList(compat::make_not_null(computeGlobalsElement.get()), elementCallList);
 288         auto stateElement = compat::make_not_null(statePropagatorDataPtr->element());
 289         trajectoryElementBuilder->registerWriterClient(stateElement);
 290         trajectorySignallerBuilder->registerSignallerClient(stateElement);
 291         lastStepSignallerBuilder->registerSignallerClient(stateElement);
 292         checkpointClients->emplace_back(stateElement);
 293         // we have a full microstate at time t here!
 294         addToCallList(stateElement, elementCallList);
 295         if (inputrec->etc == etcVRESCALE)
 296         {
 297             // TODO: With increased complexity of the propagator, this will need further development,
 298             //       e.g. using propagators templated for velocity propagation policies and a builder
 299             propagatorVelocitiesAndPositions->setNumVelocityScalingVariables(inputrec->opts.ngtc);
 300             auto thermostat = std::make_unique<VRescaleThermostat>(
 301                     inputrec->nsttcouple, 0, true, inputrec->ld_seed, inputrec->opts.ngtc,
 302                     inputrec->delta_t * inputrec->nsttcouple, inputrec->opts.ref_t,
 303                     inputrec->opts.tau_t, inputrec->opts.nrdf, energyDataPtr,
 304                     propagatorVelocitiesAndPositions->viewOnVelocityScaling(),
 305                     propagatorVelocitiesAndPositions->velocityScalingCallback(), state_global, cr,
 306                     inputrec->bContinuation);
 307             checkpointClients->emplace_back(thermostat.get());
 308             energyDataPtr->setVRescaleThermostat(thermostat.get());
 309             addToCallListAndMove(std::move(thermostat), elementCallList, elementsOwnershipList);
 310         }
 311         addToCallListAndMove(std::move(propagatorVelocitiesAndPositions), elementCallList,
 312                              elementsOwnershipList);
 313         if (constr)
 314         {
 315             auto constraintElement = std::make_unique<ConstraintsElement<ConstraintVariable::Positions>>(
 316                     constr, statePropagatorDataPtr, energyDataPtr, freeEnergyPerturbationDataPtr,
 317                     MASTER(cr), fplog, inputrec, mdAtoms->mdatoms());
 318             energySignallerBuilder->registerSignallerClient(compat::make_not_null(constraintElement.get()));
 319             trajectorySignallerBuilder->registerSignallerClient(
 320                     compat::make_not_null(constraintElement.get()));
 321             loggingSignallerBuilder->registerSignallerClient(
 322                     compat::make_not_null(constraintElement.get()));
 323
 324             addToCallListAndMove(std::move(constraintElement), elementCallList, elementsOwnershipList);
 325         }
 326         addToCallListAndMove(std::move(computeGlobalsElement), elementCallList, elementsOwnershipList);
 327         auto energyElement = compat::make_not_null(energyDataPtr->element());
 328         trajectoryElementBuilder->registerWriterClient(energyElement);
 329         trajectorySignallerBuilder->registerSignallerClient(energyElement);
 330         energySignallerBuilder->registerSignallerClient(energyElement);
 331         checkpointClients->emplace_back(energyElement);
 332         // we have the energies at time t here!
 333         addToCallList(energyElement, elementCallList);
 334         if (prBarostat)
 335         {
 336             addToCallListAndMove(std::move(prBarostat), elementCallList, elementsOwnershipList);
 337         }
 338     }
 339     else
 340     {
 341         gmx_fatal(FARGS, "Integrator not implemented for the modular simulator.");
 342     }
 343
 344     auto integrator = std::make_unique<CompositeSimulatorElement>(std::move(elementCallList),
 345                                                                   std::move(elementsOwnershipList));
 346     // std::move *should* not be needed with c++-14, but clang-3.6 still requires it
 347     return std::move(integrator);
 348 }
 349
 350 bool ModularSimulator::isInputCompatible(bool                             exitOnFailure,
 351                                          const t_inputrec*                inputrec,
 352                                          bool                             doRerun,
 353                                          const gmx_mtop_t&                globalTopology,
 354                                          const gmx_multisim_t*            ms,
 355                                          const ReplicaExchangeParameters& replExParams,
 356                                          const t_fcdata*                  fcd,
 357                                          bool                             doEssentialDynamics,
 358                                          bool                             doMembed)
 359 {
 360     auto conditionalAssert = [exitOnFailure](bool condition, const char* message) {
 361         if (exitOnFailure)
 362         {
 363             GMX_RELEASE_ASSERT(condition, message);
 364         }
 365         return condition;
 366     };
 367
 368     bool isInputCompatible = true;
 369
 370     // GMX_USE_MODULAR_SIMULATOR allows to use modular simulator also for non-standard uses,
 371     // such as the leap-frog integrator
 372     const auto modularSimulatorExplicitlyTurnedOn = (getenv("GMX_USE_MODULAR_SIMULATOR") != nullptr);
 373     // GMX_USE_MODULAR_SIMULATOR allows to use disable modular simulator for all uses,
 374     // including the velocity-verlet integrator used by default
 375     const auto modularSimulatorExplicitlyTurnedOff = (getenv("GMX_DISABLE_MODULAR_SIMULATOR") != nullptr);
 376
 377     GMX_RELEASE_ASSERT(
 378             !(modularSimulatorExplicitlyTurnedOn && modularSimulatorExplicitlyTurnedOff),
 379             "Cannot have both GMX_USE_MODULAR_SIMULATOR=ON and GMX_DISABLE_MODULAR_SIMULATOR=ON. "
 380             "Unset one of the two environment variables to explicitly chose which simulator to "
 381             "use, "
 382             "or unset both to recover default behavior.");
 383
 384     GMX_RELEASE_ASSERT(
 385             !(modularSimulatorExplicitlyTurnedOff && inputrec->eI == eiVV
 386               && inputrec->epc == epcPARRINELLORAHMAN),
 387             "Cannot use a Parrinello-Rahman barostat with md-vv and "
 388             "GMX_DISABLE_MODULAR_SIMULATOR=ON, "
 389             "as the Parrinello-Rahman barostat is not implemented in the legacy simulator. Unset "
 390             "GMX_DISABLE_MODULAR_SIMULATOR or use a different pressure control algorithm.");
 391
 392     isInputCompatible =
 393             isInputCompatible
 394             && conditionalAssert(
 395                        inputrec->eI == eiMD || inputrec->eI == eiVV,
 396                        "Only integrators md and md-vv are supported by the modular simulator.");
 397     isInputCompatible = isInputCompatible
 398                         && conditionalAssert(inputrec->eI != eiMD || modularSimulatorExplicitlyTurnedOn,
 399                                              "Set GMX_USE_MODULAR_SIMULATOR=ON to use the modular "
 400                                              "simulator with integrator md.");
 401     isInputCompatible =
 402             isInputCompatible
 403             && conditionalAssert(!doRerun, "Rerun is not supported by the modular simulator.");
 404     isInputCompatible =
 405             isInputCompatible
 406             && conditionalAssert(
 407                        inputrec->etc == etcNO || inputrec->etc == etcVRESCALE,
 408                        "Only v-rescale thermostat is supported by the modular simulator.");
 409     isInputCompatible =
 410             isInputCompatible
 411             && conditionalAssert(
 412                        inputrec->epc == epcNO || inputrec->epc == epcPARRINELLORAHMAN,
 413                        "Only Parrinello-Rahman barostat is supported by the modular simulator.");
 414     isInputCompatible =
 415             isInputCompatible
 416             && conditionalAssert(
 417                        !(inputrecNptTrotter(inputrec) || inputrecNphTrotter(inputrec)
 418                          || inputrecNvtTrotter(inputrec)),
 419                        "Legacy Trotter decomposition is not supported by the modular simulator.");
 420     isInputCompatible = isInputCompatible
 421                         && conditionalAssert(inputrec->efep == efepNO || inputrec->efep == efepYES
 422                                                      || inputrec->efep == efepSLOWGROWTH,
 423                                              "Expanded ensemble free energy calculation is not "
 424                                              "supported by the modular simulator.");
 425     isInputCompatible = isInputCompatible
 426                         && conditionalAssert(!inputrec->bPull,
 427                                              "Pulling is not supported by the modular simulator.");
 428     isInputCompatible =
 429             isInputCompatible
 430             && conditionalAssert(inputrec->opts.ngacc == 1 && inputrec->opts.acc[0][XX] == 0.0
 431                                          && inputrec->opts.acc[0][YY] == 0.0
 432                                          && inputrec->opts.acc[0][ZZ] == 0.0 && inputrec->cos_accel == 0.0,
 433                                  "Acceleration is not supported by the modular simulator.");
 434     isInputCompatible =
 435             isInputCompatible
 436             && conditionalAssert(inputrec->opts.ngfrz == 1 && inputrec->opts.nFreeze[0][XX] == 0
 437                                          && inputrec->opts.nFreeze[0][YY] == 0
 438                                          && inputrec->opts.nFreeze[0][ZZ] == 0,
 439                                  "Freeze groups are not supported by the modular simulator.");
 440     isInputCompatible =
 441             isInputCompatible
 442             && conditionalAssert(
 443                        inputrec->deform[XX][XX] == 0.0 && inputrec->deform[XX][YY] == 0.0
 444                                && inputrec->deform[XX][ZZ] == 0.0 && inputrec->deform[YY][XX] == 0.0
 445                                && inputrec->deform[YY][YY] == 0.0 && inputrec->deform[YY][ZZ] == 0.0
 446                                && inputrec->deform[ZZ][XX] == 0.0 && inputrec->deform[ZZ][YY] == 0.0
 447                                && inputrec->deform[ZZ][ZZ] == 0.0,
 448                        "Deformation is not supported by the modular simulator.");
 449     isInputCompatible =
 450             isInputCompatible
 451             && conditionalAssert(gmx_mtop_interaction_count(globalTopology, IF_VSITE) == 0,
 452                                  "Virtual sites are not supported by the modular simulator.");
 453     isInputCompatible = isInputCompatible
 454                         && conditionalAssert(!inputrec->bDoAwh,
 455                                              "AWH is not supported by the modular simulator.");
 456     isInputCompatible =
 457             isInputCompatible
 458             && conditionalAssert(gmx_mtop_ftype_count(globalTopology, F_DISRES) == 0,
 459                                  "Distance restraints are not supported by the modular simulator.");
 460     isInputCompatible =
 461             isInputCompatible
 462             && conditionalAssert(
 463                        gmx_mtop_ftype_count(globalTopology, F_ORIRES) == 0,
 464                        "Orientation restraints are not supported by the modular simulator.");
 465     isInputCompatible =
 466             isInputCompatible
 467             && conditionalAssert(ms == nullptr,
 468                                  "Multi-sim are not supported by the modular simulator.");
 469     isInputCompatible =
 470             isInputCompatible
 471             && conditionalAssert(replExParams.exchangeInterval == 0,
 472                                  "Replica exchange is not supported by the modular simulator.");
 473
 474     int numEnsembleRestraintSystems;
 475     if (fcd)
 476     {
 477         numEnsembleRestraintSystems = fcd->disres->nsystems;
 478     }
 479     else
 480     {
 481         auto distantRestraintEnsembleEnvVar = getenv("GMX_DISRE_ENSEMBLE_SIZE");
 482         numEnsembleRestraintSystems =
 483                 (ms != nullptr && distantRestraintEnsembleEnvVar != nullptr)
 484                         ? static_cast<int>(strtol(distantRestraintEnsembleEnvVar, nullptr, 10))
 485                         : 0;
 486     }
 487     isInputCompatible =
 488             isInputCompatible
 489             && conditionalAssert(numEnsembleRestraintSystems <= 1,
 490                                  "Ensemble restraints are not supported by the modular simulator.");
 491     isInputCompatible =
 492             isInputCompatible
 493             && conditionalAssert(!doSimulatedAnnealing(inputrec),
 494                                  "Simulated annealing is not supported by the modular simulator.");
 495     isInputCompatible =
 496             isInputCompatible
 497             && conditionalAssert(!inputrec->bSimTemp,
 498                                  "Simulated tempering is not supported by the modular simulator.");
 499     isInputCompatible = isInputCompatible
 500                         && conditionalAssert(!inputrec->bExpanded,
 501                                              "Expanded ensemble simulations are not supported by "
 502                                              "the modular simulator.");
 503     isInputCompatible =
 504             isInputCompatible
 505             && conditionalAssert(!doEssentialDynamics,
 506                                  "Essential dynamics is not supported by the modular simulator.");
 507     isInputCompatible = isInputCompatible
 508                         && conditionalAssert(inputrec->eSwapCoords == eswapNO,
 509                                              "Ion / water position swapping is not supported by "
 510                                              "the modular simulator.");
 511     isInputCompatible =
 512             isInputCompatible
 513             && conditionalAssert(!inputrec->bIMD,
 514                                  "Interactive MD is not supported by the modular simulator.");
 515     isInputCompatible =
 516             isInputCompatible
 517             && conditionalAssert(!doMembed,
 518                                  "Membrane embedding is not supported by the modular simulator.");
 519     // TODO: Change this to the boolean passed when we merge the user interface change for the GPU update.
 520     isInputCompatible =
 521             isInputCompatible
 522             && conditionalAssert(
 523                        getenv("GMX_FORCE_UPDATE_DEFAULT_GPU") == nullptr,
 524                        "Integration on the GPU is not supported by the modular simulator.");
 525     // Modular simulator is centered around NS updates
 526     // TODO: think how to handle nstlist == 0
 527     isInputCompatible = isInputCompatible
 528                         && conditionalAssert(inputrec->nstlist != 0,
 529                                              "Simulations without neighbor list update are not "
 530                                              "supported by the modular simulator.");
 531     isInputCompatible = isInputCompatible
 532                         && conditionalAssert(!GMX_FAHCORE,
 533                                              "GMX_FAHCORE not supported by the modular simulator.");
 534
 535     return isInputCompatible;
 536 }
 537
 538 void ModularSimulator::checkInputForDisabledFunctionality()
 539 {
 540     isInputCompatible(true, inputrec, mdrunOptions.rerun, *top_global, ms, replExParams,
 541                       &fr->listedForces->fcdata(), opt2bSet("-ei", nfile, fnm), membed != nullptr);
 542     if (observablesHistory->edsamHistory)
 543     {
 544         gmx_fatal(FARGS,
 545                   "The checkpoint is from a run with essential dynamics sampling, "
 546                   "but the current run did not specify the -ei option. "
 547                   "Either specify the -ei option to mdrun, or do not use this checkpoint file.");
 548     }
 549 }
 550
 551 } // namespace gmx