src/gromacs/mdlib/resethandler.cpp

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  35 /*! \internal \file
  36  * \brief
  37  * Defines the reset handler class.
  38  *
  39  * \author Pascal Merz <pascal.merz@colorado.edu>
  40  * \ingroup module_mdlib
  41  */
  42
  43 #include "gmxpre.h"
  44
  45 #include "resethandler.h"
  46
  47 #include "gromacs/domdec/domdec.h"
  48 #include "gromacs/ewald/pme.h"
  49 #include "gromacs/ewald/pme_load_balancing.h"
  50 #include "gromacs/ewald/pme_pp.h"
  51 #include "gromacs/gmxlib/nrnb.h"
  52 #include "gromacs/gpu_utils/gpu_utils.h"
  53 #include "gromacs/mdrunutility/printtime.h"
  54 #include "gromacs/mdtypes/commrec.h"
  55 #include "gromacs/nbnxm/gpu_data_mgmt.h"
  56 #include "gromacs/nbnxm/nbnxm.h"
  57 #include "gromacs/timing/walltime_accounting.h"
  58 #include "gromacs/utility/cstringutil.h"
  59 #include "gromacs/utility/fatalerror.h"
  60
  61 namespace gmx
  62 {
  63
  64 /*! \brief Convert signed char (as used by SimulationSignal) to ResetSignal enum
  65  *
  66  * Expected values are
  67  *   \p sig == 0 -- no signal
  68  *   \p sig >= 1 -- signal received
  69  */
  70 static inline ResetSignal convertToResetSignal(signed char sig)
  71 {
  72     GMX_ASSERT(sig >= 0, "Unexpected reset signal < 0 received");
  73     return sig >= 1 ? ResetSignal::doResetCounters : ResetSignal::noSignal;
  74 }
  75
  76 ResetHandler::ResetHandler(compat::not_null<SimulationSignal*> signal,
  77                            bool                                simulationsShareState,
  78                            int64_t                             nsteps,
  79                            bool                                isMaster,
  80                            bool                                resetHalfway,
  81                            real                                maximumHoursToRun,
  82                            const MDLogger&                     mdlog,
  83                            gmx_wallcycle_t                     wcycle,
  84                            gmx_walltime_accounting_t           walltime_accounting) :
  85     signal_(*signal),
  86     rankCanSetSignal_(false),
  87     simulationNeedsReset_(false),
  88     maximumHoursToRun_(maximumHoursToRun)
  89 {
  90     if (simulationsShareState)
  91     {
  92         signal_.isLocal = false;
  93     }
  94     if (resetHalfway)
  95     {
  96         GMX_LOG(mdlog.info)
  97                 .asParagraph()
  98                 .appendText(
  99                         "The -resethway functionality is deprecated, and may be removed in a "
 100                         "future version.");
 101         if (nsteps > 0)
 102         {
 103             /* Signal to reset the counters half the simulation steps. */
 104             wcycle_set_reset_counters(wcycle, nsteps / 2);
 105         }
 106         simulationNeedsReset_ = true;
 107
 108         if (isMaster && (maximumHoursToRun > 0))
 109         {
 110             rankCanSetSignal_ = true;
 111         }
 112     }
 113     else if (wcycle_get_reset_counters(wcycle) > 0)
 114     {
 115         simulationNeedsReset_ = true;
 116     }
 117     else
 118     {
 119         // if no reset is happening, this will always be valid
 120         walltime_accounting_set_valid_finish(walltime_accounting);
 121     }
 122 }
 123
 124 bool ResetHandler::setSignalImpl(gmx_walltime_accounting_t walltime_accounting)
 125 {
 126     const double secondsSinceStart = walltime_accounting_get_time_since_start(walltime_accounting);
 127     if (secondsSinceStart > maximumHoursToRun_ * 60.0 * 60.0 * 0.495)
 128     {
 129         /* Set flag that will communicate the signal to all ranks in the simulation */
 130         signal_.sig = static_cast<signed char>(ResetSignal::doResetCounters);
 131         /* Let handler know that we did signal a reset */
 132         return true;
 133     }
 134     /* Let handler know that we did not signal a reset */
 135     return false;
 136 }
 137
 138 bool ResetHandler::resetCountersImpl(int64_t                     step,
 139                                      int64_t                     step_rel,
 140                                      const MDLogger&             mdlog,
 141                                      FILE*                       fplog,
 142                                      const t_commrec*            cr,
 143                                      nonbonded_verlet_t*         nbv,
 144                                      t_nrnb*                     nrnb,
 145                                      const gmx_pme_t*            pme,
 146                                      const pme_load_balancing_t* pme_loadbal,
 147                                      gmx_wallcycle_t             wcycle,
 148                                      gmx_walltime_accounting_t   walltime_accounting)
 149 {
 150     /* Reset either if signal has been passed, or if reset step has been reached */
 151     if (convertToResetSignal(signal_.set) == ResetSignal::doResetCounters
 152         || step_rel == wcycle_get_reset_counters(wcycle))
 153     {
 154         if (pme_loadbal_is_active(pme_loadbal))
 155         {
 156             /* Do not permit counter reset while PME load
 157              * balancing is active. The only purpose for resetting
 158              * counters is to measure reliable performance data,
 159              * and that can't be done before balancing
 160              * completes.
 161              *
 162              * TODO consider fixing this by delaying the reset
 163              * until after load balancing completes,
 164              * e.g. https://gerrit.gromacs.org/#/c/4964/2 */
 165             gmx_fatal(FARGS,
 166                       "PME tuning was still active when attempting to "
 167                       "reset mdrun counters at step %" PRId64
 168                       ". Try "
 169                       "resetting counters later in the run, e.g. with gmx "
 170                       "mdrun -resetstep.",
 171                       step);
 172         }
 173
 174         char sbuf[STEPSTRSIZE];
 175
 176         /* Reset all the counters related to performance over the run */
 177         GMX_LOG(mdlog.warning)
 178                 .asParagraph()
 179                 .appendTextFormatted("step %s: resetting all time and cycle counters",
 180                                      gmx_step_str(step, sbuf));
 181
 182         if (nbv && nbv->useGpu())
 183         {
 184             Nbnxm::gpu_reset_timings(nbv);
 185         }
 186
 187         if (pme_gpu_task_enabled(pme))
 188         {
 189             pme_gpu_reset_timings(pme);
 190         }
 191
 192         if ((nbv && nbv->useGpu()) || pme_gpu_task_enabled(pme))
 193         {
 194             resetGpuProfiler();
 195         }
 196
 197         wallcycle_stop(wcycle, ewcRUN);
 198         wallcycle_reset_all(wcycle);
 199         if (DOMAINDECOMP(cr))
 200         {
 201             reset_dd_statistics_counters(cr->dd);
 202         }
 203         clear_nrnb(nrnb);
 204         wallcycle_start(wcycle, ewcRUN);
 205         walltime_accounting_reset_time(walltime_accounting, step);
 206         print_date_and_time(fplog, cr->nodeid, "Restarted time", gmx_gettime());
 207
 208         wcycle_set_reset_counters(wcycle, -1);
 209         if (!thisRankHasDuty(cr, DUTY_PME))
 210         {
 211             /* Tell our PME node to reset its counters */
 212             gmx_pme_send_resetcounters(cr, step);
 213         }
 214         /* Reset can only happen once, so clear the triggering flag. */
 215         signal_.set = static_cast<signed char>(ResetSignal::noSignal);
 216         /* We have done a reset, so the finish will be valid. */
 217         walltime_accounting_set_valid_finish(walltime_accounting);
 218         /* Let handler know that we handled a reset */
 219         return true;
 220     }
 221
 222     /* Let handler know that we did not handle a reset */
 223     return false;
 224 }
 225
 226 } // namespace gmx