src/gromacs/mdlib/checkpointhandler.cpp

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  35 /*! \internal \file
  36  * \brief
  37  * Defines the checkpoint handler class.
  38  *
  39  * \author Pascal Merz <pascal.merz@colorado.edu>
  40  * \ingroup module_mdlib
  41  */
  42 #include "gmxpre.h"
  43
  44 #include "checkpointhandler.h"
  45
  46 #include "gromacs/timing/walltime_accounting.h"
  47
  48 namespace gmx
  49 {
  50
  51 CheckpointHandler::CheckpointHandler(
  52         compat::not_null<SimulationSignal*> signal,
  53         bool                                simulationsShareState,
  54         bool                                neverUpdateNeighborList,
  55         bool                                isMaster,
  56         bool                                writeFinalCheckpoint,
  57         real                                checkpointingPeriod) :
  58     signal_(*signal),
  59     checkpointThisStep_(false),
  60     numberOfNextCheckpoint_(1),
  61     rankCanSetSignal_(checkpointingPeriod >= 0 && isMaster),
  62     checkpointingIsActive_(checkpointingPeriod >= 0),
  63     writeFinalCheckpoint_(writeFinalCheckpoint),
  64     neverUpdateNeighborlist_(neverUpdateNeighborList),
  65     checkpointingPeriod_(checkpointingPeriod)
  66 {
  67     if (simulationsShareState)
  68     {
  69         signal_.isLocal = false;
  70     }
  71 }
  72
  73 void CheckpointHandler::setSignalImpl(
  74         gmx_walltime_accounting_t walltime_accounting) const
  75 {
  76     const double secondsSinceStart = walltime_accounting_get_time_since_start(walltime_accounting);
  77     if (static_cast<CheckpointSignal>(signal_.set) == CheckpointSignal::noSignal &&
  78         static_cast<CheckpointSignal>(signal_.sig) == CheckpointSignal::noSignal &&
  79         (checkpointingPeriod_ == 0 || secondsSinceStart >= numberOfNextCheckpoint_ * checkpointingPeriod_ * 60.0))
  80     {
  81         signal_.sig = static_cast<signed char>(CheckpointSignal::doCheckpoint);
  82     }
  83 }
  84
  85 void CheckpointHandler::decideIfCheckpointingThisStepImpl(
  86         bool bNS, bool bFirstStep, bool bLastStep)
  87 {
  88     checkpointThisStep_ = (((static_cast<CheckpointSignal>(signal_.set) == CheckpointSignal::doCheckpoint &&
  89                              (bNS || neverUpdateNeighborlist_)) ||
  90                             (bLastStep && writeFinalCheckpoint_)) &&
  91                            !bFirstStep);
  92     if (checkpointThisStep_)
  93     {
  94         signal_.set = static_cast<signed char>(CheckpointSignal::noSignal);
  95         numberOfNextCheckpoint_++;
  96     }
  97 }
  98
  99 } // namespace gmx