src/gromacs/modularsimulator/checkpointhelper.cpp

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  35 /*! \internal \file
  36  * \brief Defines the checkpoint helper for 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 "checkpointhelper.h"
  45
  46 #include "gromacs/domdec/domdec.h"
  47 #include "gromacs/mdlib/mdoutf.h"
  48 #include "gromacs/mdtypes/commrec.h"
  49 #include "gromacs/mdtypes/state.h"
  50
  51 #include "trajectoryelement.h"
  52
  53 namespace gmx
  54 {
  55 CheckpointHelper::CheckpointHelper(std::vector<ICheckpointHelperClient*> clients,
  56                                    std::unique_ptr<CheckpointHandler>    checkpointHandler,
  57                                    int                                   initStep,
  58                                    TrajectoryElement*                    trajectoryElement,
  59                                    int                                   globalNumAtoms,
  60                                    FILE*                                 fplog,
  61                                    t_commrec*                            cr,
  62                                    ObservablesHistory*                   observablesHistory,
  63                                    gmx_walltime_accounting*              walltime_accounting,
  64                                    t_state*                              state_global,
  65                                    bool                                  writeFinalCheckpoint) :
  66     clients_(std::move(clients)),
  67     checkpointHandler_(std::move(checkpointHandler)),
  68     initStep_(initStep),
  69     lastStep_(-1),
  70     globalNumAtoms_(globalNumAtoms),
  71     writeFinalCheckpoint_(writeFinalCheckpoint),
  72     trajectoryElement_(trajectoryElement),
  73     localState_(nullptr),
  74     fplog_(fplog),
  75     cr_(cr),
  76     observablesHistory_(observablesHistory),
  77     walltime_accounting_(walltime_accounting),
  78     state_global_(state_global)
  79 {
  80     // Get rid of nullptr in clients list
  81     clients_.erase(std::remove_if(clients_.begin(), clients_.end(),
  82                                   [](ICheckpointHelperClient* ptr) { return ptr == nullptr; }),
  83                    clients_.end());
  84     if (DOMAINDECOMP(cr))
  85     {
  86         localState_ = std::make_unique<t_state>();
  87         dd_init_local_state(cr->dd, state_global, localState_.get());
  88         localStateInstance_ = localState_.get();
  89     }
  90     else
  91     {
  92         state_change_natoms(state_global, state_global->natoms);
  93         localStateInstance_ = state_global;
  94     }
  95 }
  96
  97 void CheckpointHelper::run(Step step, Time time)
  98 {
  99     // reads out signal, decides if we should signal checkpoint
 100     checkpointHandler_->decideIfCheckpointingThisStep(true, step == initStep_, false);
 101     if (checkpointHandler_->isCheckpointingStep())
 102     {
 103         writeCheckpoint(step, time);
 104     }
 105
 106     // decides if we should set a checkpointing signal
 107     checkpointHandler_->setSignal(walltime_accounting_);
 108 }
 109
 110 void CheckpointHelper::scheduleTask(Step step, Time time, const RegisterRunFunctionPtr& registerRunFunction)
 111 {
 112     // Only last step checkpointing is done here
 113     if (step != lastStep_ || !writeFinalCheckpoint_)
 114     {
 115         return;
 116     }
 117     (*registerRunFunction)(std::make_unique<SimulatorRunFunction>(
 118             [this, step, time]() { writeCheckpoint(step, time); }));
 119 }
 120
 121 void CheckpointHelper::writeCheckpoint(Step step, Time time)
 122 {
 123     localStateInstance_->flags = 0;
 124     for (const auto& client : clients_)
 125     {
 126         client->writeCheckpoint(localStateInstance_, state_global_);
 127     }
 128
 129     mdoutf_write_to_trajectory_files(fplog_, cr_, trajectoryElement_->outf_, MDOF_CPT,
 130                                      globalNumAtoms_, step, time, localStateInstance_,
 131                                      state_global_, observablesHistory_, ArrayRef<RVec>());
 132 }
 133
 134 SignallerCallbackPtr CheckpointHelper::registerLastStepCallback()
 135 {
 136     return std::make_unique<SignallerCallback>(
 137             [this](Step step, Time gmx_unused time) { this->lastStep_ = step; });
 138 }
 139
 140 } // namespace gmx