/*
* This file is part of the GROMACS molecular simulation package.
*
- * Copyright (c) 2018, by the GROMACS development team, led by
+ * Copyright (c) 2018,2019, by the GROMACS development team, led by
* Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
* and including many others, as listed in the AUTHORS file in the
* top-level source directory and at http://www.gromacs.org.
*/
enum class ResetSignal
{
- noSignal = 0, doResetCounters = 1
+ noSignal = 0,
+ doResetCounters = 1
};
/*! \libinternal
*/
class ResetHandler final
{
- public:
- /*! \brief ResetHandler constructor
- *
- * Needs a pointer to the signal to communicate between ranks, information on whether
- * multiple simulations need to be synchronized, and additional data to determine
- * whether counter resetting takes place at all, and whether the current rank can set
- * the resetting signal.
- */
- ResetHandler(
- compat::not_null<SimulationSignal*> signal,
- bool simulationsShareState,
- int64_t nsteps,
- bool isMaster,
- bool resetHalfway,
- real maximumHoursToRun,
- const MDLogger &mdlog,
- gmx_wallcycle *wcycle,
- gmx_walltime_accounting *walltime_accounting);
+public:
+ /*! \brief ResetHandler constructor
+ *
+ * Needs a pointer to the signal to communicate between ranks, information on whether
+ * multiple simulations need to be synchronized, and additional data to determine
+ * whether counter resetting takes place at all, and whether the current rank can set
+ * the resetting signal.
+ */
+ ResetHandler(compat::not_null<SimulationSignal*> signal,
+ bool simulationsShareState,
+ int64_t nsteps,
+ bool isMaster,
+ bool resetHalfway,
+ real maximumHoursToRun,
+ const MDLogger& mdlog,
+ gmx_wallcycle* wcycle,
+ gmx_walltime_accounting* walltime_accounting);
- /*! \brief Decides whether a reset signal needs to be set
- *
- * Reset signal is set if run time is greater than 49.5% of maximal run time.
- */
- void setSignal(gmx_walltime_accounting *walltime_accounting)
+ /*! \brief Decides whether a reset signal needs to be set
+ *
+ * Reset signal is set if run time is greater than 49.5% of maximal run time.
+ */
+ void setSignal(gmx_walltime_accounting* walltime_accounting)
+ {
+ if (rankCanSetSignal_)
{
- if (rankCanSetSignal_)
+ if (setSignalImpl(walltime_accounting))
{
- if (setSignalImpl(walltime_accounting))
- {
- // need to set the reset signal only once
- rankCanSetSignal_ = false;
- }
+ // need to set the reset signal only once
+ rankCanSetSignal_ = false;
}
}
+ }
- /*! \brief Decides whether the counters are reset, and performs the reset if needed
- *
- * The counters are reset if
- *
- * * the signal for resetting was received, or
- * * the (local) number of steps reached the defined counter reset step.
- *
- * Note that even if two reset conditions are present (at a specific step and a
- * specific time), the reset will only take place once, whenever the first condition
- * is met.
- */
- void resetCounters(
- int64_t step,
- int64_t step_rel,
- const MDLogger &mdlog,
- FILE *fplog,
- const t_commrec *cr,
- nonbonded_verlet_t *nbv,
- t_nrnb *nrnb,
- const gmx_pme_t *pme,
- const pme_load_balancing_t *pme_loadbal,
- gmx_wallcycle *wcycle,
- gmx_walltime_accounting *walltime_accounting)
+ /*! \brief Decides whether the counters are reset, and performs the reset if needed
+ *
+ * The counters are reset if
+ *
+ * * the signal for resetting was received, or
+ * * the (local) number of steps reached the defined counter reset step.
+ *
+ * Note that even if two reset conditions are present (at a specific step and a
+ * specific time), the reset will only take place once, whenever the first condition
+ * is met.
+ */
+ void resetCounters(int64_t step,
+ int64_t step_rel,
+ const MDLogger& mdlog,
+ FILE* fplog,
+ const t_commrec* cr,
+ nonbonded_verlet_t* nbv,
+ t_nrnb* nrnb,
+ const gmx_pme_t* pme,
+ const pme_load_balancing_t* pme_loadbal,
+ gmx_wallcycle* wcycle,
+ gmx_walltime_accounting* walltime_accounting)
+ {
+ if (simulationNeedsReset_)
{
- if (simulationNeedsReset_)
+ if (resetCountersImpl(step, step_rel, mdlog, fplog, cr, nbv, nrnb, pme, pme_loadbal,
+ wcycle, walltime_accounting))
{
- if (resetCountersImpl(
- step, step_rel, mdlog, fplog,
- cr, nbv, nrnb, pme, pme_loadbal,
- wcycle, walltime_accounting))
- {
- // need to reset the counters only once
- simulationNeedsReset_ = false;
- rankCanSetSignal_ = false;
- }
+ // need to reset the counters only once
+ simulationNeedsReset_ = false;
+ rankCanSetSignal_ = false;
}
}
+ }
- private:
- //! Implementation of the setSignal() function
- bool setSignalImpl(gmx_walltime_accounting *walltime_accounting);
+private:
+ //! Implementation of the setSignal() function
+ bool setSignalImpl(gmx_walltime_accounting* walltime_accounting);
- //! Implementation of the resetCounters() function
- bool resetCountersImpl(
- int64_t step,
- int64_t step_rel,
- const MDLogger &mdlog,
- FILE *fplog,
- const t_commrec *cr,
- nonbonded_verlet_t *nbv,
- t_nrnb *nrnb,
- const gmx_pme_t *pme,
- const pme_load_balancing_t *pme_loadbal,
- gmx_wallcycle *wcycle,
- gmx_walltime_accounting *walltime_accounting);
+ //! Implementation of the resetCounters() function
+ bool resetCountersImpl(int64_t step,
+ int64_t step_rel,
+ const MDLogger& mdlog,
+ FILE* fplog,
+ const t_commrec* cr,
+ nonbonded_verlet_t* nbv,
+ t_nrnb* nrnb,
+ const gmx_pme_t* pme,
+ const pme_load_balancing_t* pme_loadbal,
+ gmx_wallcycle* wcycle,
+ gmx_walltime_accounting* walltime_accounting);
- SimulationSignal &signal_;
+ SimulationSignal& signal_;
- bool rankCanSetSignal_;
- bool simulationNeedsReset_;
- const real maximumHoursToRun_;
+ bool rankCanSetSignal_;
+ bool simulationNeedsReset_;
+ const real maximumHoursToRun_;
};
-} // namespace gmx
+} // namespace gmx
#endif // GMX_MDLIB_RESETHANDLER_H
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff