src/gromacs/mdlib/stophandler.cpp

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  35 /*! \internal \file
  36  * \brief Defines StopHandler, a helper class and two stop conditions.
  37  *
  38  * \author Pascal Merz <pascal.merz@colorado.edu>
  39  * \ingroup module_mdlib
  40  */
  41 #include "gmxpre.h"
  42
  43 #include "stophandler.h"
  44
  45 #include "config.h"
  46
  47 #include <memory>
  48
  49 #include "gromacs/timing/walltime_accounting.h"
  50 #include "gromacs/utility/cstringutil.h"
  51
  52 namespace gmx
  53 {
  54
  55 StopHandler::StopHandler(compat::not_null<SimulationSignal*>      signal,
  56                          bool                                     simulationShareState,
  57                          std::vector<std::function<StopSignal()>> stopConditions,
  58                          bool                                     neverUpdateNeighborList) :
  59     signal_(*signal),
  60     stopConditions_(std::move(stopConditions)),
  61     neverUpdateNeighborlist_(neverUpdateNeighborList)
  62 {
  63     if (simulationShareState)
  64     {
  65         signal_.isLocal = false;
  66     }
  67 }
  68
  69 StopConditionSignal::StopConditionSignal(int nstList, bool makeBinaryReproducibleSimulation, int nstSignalComm) :
  70     handledStopCondition_(StopCondition::None),
  71     makeBinaryReproducibleSimulation_(makeBinaryReproducibleSimulation),
  72     nstSignalComm_(nstSignalComm),
  73     nstList_(nstList)
  74 {
  75 }
  76
  77 StopSignal StopConditionSignal::getSignal(FILE* fplog)
  78 {
  79     StopSignal signal = StopSignal::noSignal;
  80
  81     /* Check whether everything is still alright */
  82     if (gmx_get_stop_condition() > handledStopCondition_)
  83     {
  84         int nsteps_stop = -1;
  85
  86         /* this just makes signals[].sig compatible with the hack
  87            of sending signals around by MPI_Reduce together with
  88            other floats */
  89         if ((gmx_get_stop_condition() == StopCondition::NextNS)
  90             || (makeBinaryReproducibleSimulation_ && gmx_get_stop_condition() == StopCondition::Next))
  91         {
  92             /* We need at least two global communication steps to pass
  93              * around the signal. We stop at a pair-list creation step
  94              * to allow for exact continuation, when possible.
  95              */
  96             signal      = StopSignal::stopAtNextNSStep;
  97             nsteps_stop = std::max(nstList_, 2 * nstSignalComm_);
  98         }
  99         else if (gmx_get_stop_condition() == StopCondition::Next)
 100         {
 101             /* Stop directly after the next global communication step.
 102              * This breaks exact continuation.
 103              */
 104             signal      = StopSignal::stopImmediately;
 105             nsteps_stop = nstSignalComm_ + 1;
 106         }
 107         if (fplog)
 108         {
 109             fprintf(fplog,
 110                     "\n\nReceived the %s signal, stopping within %d steps\n\n",
 111                     gmx_get_signal_name(),
 112                     nsteps_stop);
 113             fflush(fplog);
 114         }
 115         fprintf(stderr,
 116                 "\n\nReceived the %s signal, stopping within %d steps\n\n",
 117                 gmx_get_signal_name(),
 118                 nsteps_stop);
 119         fflush(stderr);
 120         handledStopCondition_ = gmx_get_stop_condition();
 121     }
 122
 123     return signal;
 124 }
 125
 126 StopConditionTime::StopConditionTime(int nstList, real maximumHoursToRun, int nstSignalComm) :
 127     signalSent_(false),
 128     maximumHoursToRun_(maximumHoursToRun),
 129     nstList_(nstList),
 130     nstSignalComm_(nstSignalComm),
 131     neverUpdateNeighborlist_(nstList <= 0)
 132 {
 133 }
 134
 135 StopSignal StopConditionTime::getSignal(bool bNS, int64_t step, FILE* fplog, gmx_walltime_accounting_t walltime_accounting)
 136 {
 137     if (signalSent_)
 138     {
 139         // We only want to send it once, but might be called again before run is terminated
 140         return StopSignal::noSignal;
 141     }
 142     if ((bNS || neverUpdateNeighborlist_)
 143         && walltime_accounting_get_time_since_start(walltime_accounting)
 144                    > maximumHoursToRun_ * 60.0 * 60.0 * 0.99)
 145     {
 146         /* Signal to terminate the run */
 147         char sbuf[STEPSTRSIZE];
 148         int  nsteps_stop = std::max(nstList_, 2 * nstSignalComm_);
 149         if (fplog)
 150         {
 151             fprintf(fplog,
 152                     "\nStep %s: Run time exceeded %.3f hours, "
 153                     "will terminate the run within %d steps\n",
 154                     gmx_step_str(step, sbuf),
 155                     maximumHoursToRun_ * 0.99,
 156                     nsteps_stop);
 157         }
 158         fprintf(stderr,
 159                 "\nStep %s: Run time exceeded %.3f hours, "
 160                 "will terminate the run within %d steps\n",
 161                 gmx_step_str(step, sbuf),
 162                 maximumHoursToRun_ * 0.99,
 163                 nsteps_stop);
 164         signalSent_ = true;
 165         return StopSignal::stopAtNextNSStep;
 166     }
 167     return StopSignal::noSignal;
 168 }
 169
 170 void StopHandlerBuilder::registerStopCondition(std::function<StopSignal()> stopCondition)
 171 {
 172     stopConditions_.emplace_back(std::move(stopCondition));
 173 };
 174
 175 std::unique_ptr<StopHandler> StopHandlerBuilder::getStopHandlerMD(compat::not_null<SimulationSignal*> signal,
 176                                                                   bool simulationShareState,
 177                                                                   bool isMaster,
 178                                                                   int  nstList,
 179                                                                   bool makeBinaryReproducibleSimulation,
 180                                                                   int   nstSignalComm,
 181                                                                   real  maximumHoursToRun,
 182                                                                   bool  neverUpdateNeighborList,
 183                                                                   FILE* fplog,
 184                                                                   const int64_t&  step,
 185                                                                   const gmx_bool& bNS,
 186                                                                   gmx_walltime_accounting_t walltime_accounting)
 187 {
 188     if (!GMX_THREAD_MPI || isMaster)
 189     {
 190         // Using shared ptr because move-only callable not supported by std::function.
 191         // Would require replacement such as fu2::function or cxx_function.
 192         auto stopConditionSignal = std::make_shared<StopConditionSignal>(
 193                 nstList, makeBinaryReproducibleSimulation, nstSignalComm);
 194         registerStopCondition(
 195                 [stopConditionSignal, fplog]() { return stopConditionSignal->getSignal(fplog); });
 196     }
 197
 198     if (isMaster && maximumHoursToRun > 0)
 199     {
 200         auto stopConditionTime =
 201                 std::make_shared<StopConditionTime>(nstList, maximumHoursToRun, nstSignalComm);
 202         registerStopCondition([stopConditionTime, &bNS, &step, fplog, walltime_accounting]() {
 203             return stopConditionTime->getSignal(bNS, step, fplog, walltime_accounting);
 204         });
 205     }
 206
 207     return std::make_unique<StopHandler>(
 208             signal, simulationShareState, stopConditions_, neverUpdateNeighborList);
 209 }
 210
 211 } // namespace gmx