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 /*! \brief Convert signed char (as used by SimulationSignal) to CheckpointSignal enum
  52  *
  53  * Expected values are
  54  *   \p sig == 0 -- no signal
  55  *   \p sig >= 1 -- signal received
  56  */
  57 static inline CheckpointSignal convertToCheckpointSignal(signed char sig)
  58 {
  59     GMX_ASSERT(sig >= 0, "Unexpected checkpoint signal < 0 received");
  60     return sig >= 1 ? CheckpointSignal::doCheckpoint : CheckpointSignal::noSignal;
  61 }
  62
  63 CheckpointHandler::CheckpointHandler(compat::not_null<SimulationSignal*> signal,
  64                                      bool                                simulationsShareState,
  65                                      bool                                neverUpdateNeighborList,
  66                                      bool                                isMaster,
  67                                      bool                                writeFinalCheckpoint,
  68                                      real                                checkpointingPeriod) :
  69     signal_(*signal),
  70     checkpointThisStep_(false),
  71     numberOfNextCheckpoint_(1),
  72     rankCanSetSignal_(checkpointingPeriod >= 0 && isMaster),
  73     checkpointingIsActive_(checkpointingPeriod >= 0),
  74     writeFinalCheckpoint_(writeFinalCheckpoint),
  75     neverUpdateNeighborlist_(neverUpdateNeighborList),
  76     checkpointingPeriod_(checkpointingPeriod)
  77 {
  78     if (simulationsShareState)
  79     {
  80         signal_.isLocal = false;
  81     }
  82 }
  83
  84 void CheckpointHandler::setSignalImpl(gmx_walltime_accounting_t walltime_accounting) const
  85 {
  86     const double secondsSinceStart = walltime_accounting_get_time_since_start(walltime_accounting);
  87     if (convertToCheckpointSignal(signal_.set) == CheckpointSignal::noSignal
  88         && convertToCheckpointSignal(signal_.sig) == CheckpointSignal::noSignal
  89         && (checkpointingPeriod_ == 0
  90             || secondsSinceStart >= numberOfNextCheckpoint_ * checkpointingPeriod_ * 60.0))
  91     {
  92         signal_.sig = static_cast<signed char>(CheckpointSignal::doCheckpoint);
  93     }
  94 }
  95
  96 void CheckpointHandler::decideIfCheckpointingThisStepImpl(bool bNS, bool bFirstStep, bool bLastStep)
  97 {
  98     checkpointThisStep_ = (((convertToCheckpointSignal(signal_.set) == CheckpointSignal::doCheckpoint
  99                              && (bNS || neverUpdateNeighborlist_))
 100                             || (bLastStep && writeFinalCheckpoint_))
 101                            && !bFirstStep);
 102     if (checkpointThisStep_)
 103     {
 104         signal_.set = static_cast<signed char>(CheckpointSignal::noSignal);
 105         numberOfNextCheckpoint_++;
 106     }
 107 }
 108
 109 } // namespace gmx