src/gromacs/mdlib/mdrun_signalling.h

   1 /*
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  37 /*! \libinternal \file
  38  *
  39  * \brief This file declares functions for inter-rank signalling by mdrun
  40  *
  41  * This handles details of responding to termination conditions,
  42  * coordinating checkpoints, and coordinating multi-simulations.
  43  *
  44  * \author Berk Hess <hess@kth.se>
  45  * \author Mark Abraham <mark.j.abraham@gmail.com>
  46  * \inlibraryapi
  47  * \ingroup module_mdlib
  48  */
  49 #ifndef GMX_MDLIB_MDRUN_SIGNALLING_H
  50 #define GMX_MDLIB_MDRUN_SIGNALLING_H
  51
  52 #include "gromacs/mdtypes/inputrec.h"
  53 #include "gromacs/utility/real.h"
  54
  55 struct t_commrec;
  56
  57 namespace gmx
  58 {
  59
  60 template <typename T>
  61 class ArrayRef;
  62
  63 }
  64
  65 /*! \brief Simulation conditions to transmit.
  66  *
  67  * Keep in mind that they are transmitted to other ranks through an
  68  * MPI_Reduce after casting them to a real (so the signals can be sent
  69  * together with other data). This means that the only meaningful
  70  * values are positive, negative or zero. */
  71 enum {
  72     eglsCHKPT, eglsSTOPCOND, eglsRESETCOUNTERS, eglsNR
  73 };
  74
  75 /*! \internal
  76  * \brief Object used by mdrun ranks to signal to each other
  77  *
  78  * Note that xlc on BG/Q requires sig to be of size char (see unit tests
  79  * of ArrayRef for details). */
  80 struct gmx_signalling_t {
  81     int         nstms;             /**< The frequency for inter-simulation communication */
  82     signed char sig[eglsNR];       /**< The signal set by this rank in do_md */
  83     signed char set[eglsNR];       /**< The communicated signal, equal for all ranks once communication has occurred */
  84     real        mpiBuffer[eglsNR]; /**< Buffer for communication */
  85 };
  86
  87 /*! \brief Construct a struct gmx_signalling_t */
  88 void init_global_signals(struct gmx_signalling_t *gs,
  89                          const t_commrec         *cr,
  90                          const t_inputrec        *ir,
  91                          int                      repl_ex_nst);
  92
  93 /*! \brief Fill the array of reals in which inter- and
  94  * intra-simulation signals will be communicated
  95  * with the signal values to be sent. */
  96 gmx::ArrayRef<real>
  97 prepareSignalBuffer(struct gmx_signalling_t *gs);
  98
  99 /*! \brief Handle intra- and inter-simulation signals recieved
 100  *
 101  * If a multi-simulation signal should be handled, communicate between
 102  * simulation-master ranks, then propagate from the masters to the
 103  * rest of the ranks for each simulation.
 104  *
 105  * Then, set the flags that mdrun will use to respond to the signals
 106  * received. */
 107 void
 108 handleSignals(struct gmx_signalling_t  *gs,
 109               const t_commrec          *cr,
 110               bool                      bInterSimGS);
 111
 112 #endif