src/gromacs/fileio/checkpoint.h

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  37
  38 #ifndef _checkpoint_h
  39 #define _checkpoint_h
  40
  41 #include <cstdio>
  42
  43 #include <vector>
  44
  45 #include "gromacs/math/vectypes.h"
  46 #include "gromacs/utility/basedefinitions.h"
  47
  48 class energyhistory_t;
  49 struct gmx_file_position_t;
  50 struct ObservablesHistory;
  51 struct t_commrec;
  52 struct t_fileio;
  53 struct t_inputrec;
  54 class t_state;
  55 struct t_trxframe;
  56
  57 /* the name of the environment variable to disable fsync failure checks with */
  58 #define GMX_IGNORE_FSYNC_FAILURE_ENV "GMX_IGNORE_FSYNC_FAILURE"
  59
  60 /* Write a checkpoint to <fn>.cpt
  61  * Appends the _step<step>.cpt with bNumberAndKeep,
  62  * otherwise moves the previous <fn>.cpt to <fn>_prev.cpt
  63  */
  64 void write_checkpoint(const char *fn, gmx_bool bNumberAndKeep,
  65                       FILE *fplog, const t_commrec *cr,
  66                       ivec domdecCells, int nppnodes,
  67                       int eIntegrator, int simulation_part,
  68                       gmx_bool bExpanded, int elamstats,
  69                       gmx_int64_t step, double t,
  70                       t_state *state, ObservablesHistory *observablesHistory);
  71
  72 /* Loads a checkpoint from fn for run continuation.
  73  * Generates a fatal error on system size mismatch.
  74  * The master node reads the file
  75  * and communicates all the modified number of steps,
  76  * but not the state itself.
  77  * When bAppend is set, lock the log file and truncate the existing output
  78  * files so they can be appended.
  79  * With bAppend and bForceAppend: truncate anyhow if the system does not
  80  * support file locking.
  81  * With reproducibilityRequested warns about version, build, #ranks differences.
  82  */
  83 void load_checkpoint(const char *fn, FILE **fplog,
  84                      const t_commrec *cr, const ivec dd_nc,
  85                      t_inputrec *ir, t_state *state,
  86                      gmx_bool *bReadEkin,
  87                      ObservablesHistory *observablesHistory,
  88                      gmx_bool bAppend, gmx_bool bForceAppend,
  89                      gmx_bool reproducibilityRequested);
  90
  91 /* Read everything that can be stored in t_trxframe from a checkpoint file */
  92 void read_checkpoint_trxframe(struct t_fileio *fp, t_trxframe *fr);
  93
  94 /* Print the complete contents of checkpoint file fn to out */
  95 void list_checkpoint(const char *fn, FILE *out);
  96
  97 /* ! \brief Read simulation step and part from a checkpoint file
  98  *
  99  * Used by tune_pme to handle tuning with a checkpoint file as part of the input.
 100  *
 101  * \param[in]  filename         Name of checkpoint file
 102  * \param[out] simulation_part  The part of the simulation that wrote the checkpoint
 103  * \param[out] step             The final step number of the simulation that wrote the checkpoint
 104  *
 105  * The output variables will both contain 0 if filename is NULL, the file
 106  * does not exist, or is not readable. */
 107 void read_checkpoint_part_and_step(const char  *filename,
 108                                    int         *simulation_part,
 109                                    gmx_int64_t *step);
 110
 111 /* ! \brief Read simulation part and output filenames from a checkpoint file
 112  *
 113  * Used by mdrun to handle restarts
 114  *
 115  * \param[in]  fp               Handle to open checkpoint file
 116  * \param[out] simulation_part  The part of the simulation that wrote the checkpoint
 117  * \param[out] outputfiles      Container of output file names from the previous run. */
 118 void
 119 read_checkpoint_simulation_part_and_filenames(struct t_fileio                  *fp,
 120                                               int                              *simulation_part,
 121                                               std::vector<gmx_file_position_t> *outputfiles);
 122
 123 #endif