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(
  64         compat::not_null<SimulationSignal*> signal,
  65         bool                                simulationsShareState,
  66         bool                                neverUpdateNeighborList,
  67         bool                                isMaster,
  68         bool                                writeFinalCheckpoint,
  69         real                                checkpointingPeriod) :
  70     signal_(*signal),
  71     checkpointThisStep_(false),
  72     numberOfNextCheckpoint_(1),
  73     rankCanSetSignal_(checkpointingPeriod >= 0 && isMaster),
  74     checkpointingIsActive_(checkpointingPeriod >= 0),
  75     writeFinalCheckpoint_(writeFinalCheckpoint),
  76     neverUpdateNeighborlist_(neverUpdateNeighborList),
  77     checkpointingPeriod_(checkpointingPeriod)
  78 {
  79     if (simulationsShareState)
  80     {
  81         signal_.isLocal = false;
  82     }
  83 }
  84
  85 void CheckpointHandler::setSignalImpl(
  86         gmx_walltime_accounting_t walltime_accounting) const
  87 {
  88     const double secondsSinceStart = walltime_accounting_get_time_since_start(walltime_accounting);
  89     if (convertToCheckpointSignal(signal_.set) == CheckpointSignal::noSignal &&
  90         convertToCheckpointSignal(signal_.sig) == CheckpointSignal::noSignal &&
  91         (checkpointingPeriod_ == 0 || secondsSinceStart >= numberOfNextCheckpoint_ * checkpointingPeriod_ * 60.0))
  92     {
  93         signal_.sig = static_cast<signed char>(CheckpointSignal::doCheckpoint);
  94     }
  95 }
  96
  97 void CheckpointHandler::decideIfCheckpointingThisStepImpl(
  98         bool bNS, bool bFirstStep, bool bLastStep)
  99 {
 100     checkpointThisStep_ = (((convertToCheckpointSignal(signal_.set) == CheckpointSignal::doCheckpoint &&
 101                              (bNS || neverUpdateNeighborlist_)) ||
 102                             (bLastStep && writeFinalCheckpoint_)) &&
 103                            !bFirstStep);
 104     if (checkpointThisStep_)
 105     {
 106         signal_.set = static_cast<signed char>(CheckpointSignal::noSignal);
 107         numberOfNextCheckpoint_++;
 108     }
 109 }
 110
 111 } // namespace gmx