src/gromacs/mdrunutility/handlerestart.h

   1 /*
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   4  * Copyright (c) 2015,2016,2017,2018, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
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  35 /*! \defgroup module_mdrunutility Implementation of mdrun utility functionality
  36  * \ingroup group_mdrun
  37  *
  38  * \brief This module contains code that implements general
  39  * infrastructure for mdrun that does not suit any other module.
  40  */
  41 /*! \libinternal \file
  42  *
  43  * \brief This file declares functions for mdrun to call to manage the
  44  * details of doing a restart (ie. reading checkpoints, appending
  45  * output files).
  46  *
  47  * \todo There may be other code in runner.cpp etc. that can usefully
  48  * live here
  49  *
  50  * \author Berk Hess <hess@kth.se>
  51  * \author Erik Lindahl <erik@kth.se>
  52  * \author Mark Abraham <mark.j.abraham@gmail.com>
  53  *
  54  * \inlibraryapi
  55  * \ingroup module_mdrunutility
  56  */
  57
  58 #ifndef GMX_MDRUNUTILITY_HANDLERESTART_H
  59 #define GMX_MDRUNUTILITY_HANDLERESTART_H
  60
  61 #include "gromacs/utility/basedefinitions.h"
  62
  63 struct gmx_multisim_t;
  64 struct t_commrec;
  65 struct t_filenm;
  66
  67 /*! \brief Handle startup of mdrun, particularly regarding -cpi and -append
  68  *
  69  * If there is a checkpoint file, then prepare to start from that
  70  * state. If restarting from a checkpoint file and appending is requested with
  71  * tryToAppendFiles, we will set doAppendFiles to true on return if all files
  72  * were found correctly. If some files are not found when appending should be
  73  * done, we will instead issue a fatal error to avoid unintentional problems.
  74  *
  75  * If there is no checkpoint file, we assume it is the first part of a new run,
  76  * and in this case we silently set doAppendFiles to false on return.
  77  *
  78  * On return, \p fnm is updated with suffix strings for part numbers if we are
  79  * doing a restart from checkpoint and are not appending. The routine also does
  80  * communication to coordinate behaviour between all ranks of a simulation,
  81  * and/or simulations.
  82  *
  83  * \param[in]    cr                 Communication structure
  84  * \param[in]    ms                 Handles multi-simulations.
  85  * \param[in]    bTryToAppendFiles  Whether appending is requested (from mdrun)
  86  * \param[in]    NFILE              Size of fnm struct
  87  * \param[inout] fnm                Filename parameters to mdrun
  88  * \param[out]   bDoAppendFiles     True on return if we will do appending.
  89  *                                  Note that the routine will generate a fatal
  90  *                                  error for some scenarios where appending is
  91  *                                  requested but the necessary files not found.
  92  * \param[out]   bStartFromCpt      True on return if we found the checkpoint
  93  *                                  and will use it to restart.
  94  */
  95 void handleRestart(t_commrec            *cr,
  96                    const gmx_multisim_t *ms,
  97                    gmx_bool              bTryToAppendFiles,
  98                    int                   NFILE,
  99                    t_filenm              fnm[],
 100                    bool                 *bDoAppendFiles,
 101                    bool                 *bStartFromCpt);
 102
 103 #endif