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 "gromacs/fileio/filenm.h"
  44 #include "gromacs/math/vectypes.h"
  45
  46 #ifdef __cplusplus
  47 extern "C" {
  48 #endif
  49
  50 struct gmx_file_position_t;
  51 struct t_fileio;
  52 struct t_inputrec;
  53 struct t_state;
  54 struct t_trxframe;
  55
  56 /* the name of the environment variable to disable fsync failure checks with */
  57 #define GMX_IGNORE_FSYNC_FAILURE_ENV "GMX_IGNORE_FSYNC_FAILURE"
  58
  59 /* Write a checkpoint to <fn>.cpt
  60  * Appends the _step<step>.cpt with bNumberAndKeep,
  61  * otherwise moves the previous <fn>.cpt to <fn>_prev.cpt
  62  */
  63 void write_checkpoint(const char *fn, gmx_bool bNumberAndKeep,
  64                       FILE *fplog, t_commrec *cr,
  65                       int eIntegrator, int simulation_part,
  66                       gmx_bool bExpanded, int elamstats,
  67                       gmx_int64_t step, double t,
  68                       t_state *state);
  69
  70 /* Loads a checkpoint from fn for run continuation.
  71  * Generates a fatal error on system size mismatch.
  72  * The master node reads the file
  73  * and communicates all the modified number of steps and the parallel setup,
  74  * but not the state itself.
  75  * When bAppend is set, lock the log file and truncate the existing output
  76  * files so they can be appended.
  77  * With bAppend and bForceAppend: truncate anyhow if the system does not
  78  * support file locking.
  79  */
  80 void load_checkpoint(const char *fn, FILE **fplog,
  81                      t_commrec *cr, ivec dd_nc,
  82                      t_inputrec *ir, t_state *state,
  83                      gmx_bool *bReadEkin,
  84                      gmx_bool bAppend, gmx_bool bForceAppend);
  85
  86 /* Read the state from checkpoint file.
  87  * Arrays in state that are NULL are allocated.
  88  * If bReadRNG=TRUE a RNG state compatible with the current
  89  * number of nodes was read.
  90  */
  91 void read_checkpoint_state(const char *fn, int *simulation_part,
  92                            gmx_int64_t *step, double *t, t_state *state);
  93
  94 /* Read everything that can be stored in t_trxframe from a checkpoint file */
  95 void read_checkpoint_trxframe(struct t_fileio *fp, t_trxframe *fr);
  96
  97 /* Print the complete contents of checkpoint file fn to out */
  98 void list_checkpoint(const char *fn, FILE *out);
  99
 100 /* ! \brief Read simulation step and part from a checkpoint file
 101  *
 102  * Used by tune_pme to handle tuning with a checkpoint file as part of the input.
 103  *
 104  * \param[in]  filename         Name of checkpoint file
 105  * \param[out] simulation_part  The part of the simulation that wrote the checkpoint
 106  * \param[out] step             The final step number of the simulation that wrote the checkpoint
 107  *
 108  * The output variables will both contain 0 if filename is NULL, the file
 109  * does not exist, or is not readable. */
 110 void read_checkpoint_part_and_step(const char  *filename,
 111                                    int         *simulation_part,
 112                                    gmx_int64_t *step);
 113
 114 /* ! \brief Read simulation part and output filenames from a checkpoint file
 115  *
 116  * Used by mdrun to handle restarts
 117  *
 118  * \param[in]  fp               Handle to open checkpoint file
 119  * \param[out] simulation_part  The part of the simulation that wrote the checkpoint
 120  * \param[out] nfiles           Number of output files from the previous run
 121  * \param[out] outputfiles      Pointer to array of output file names from the previous run. Pointer is allocated in this function.
 122  */
 123 void
 124 read_checkpoint_simulation_part_and_filenames(struct t_fileio             *fp,
 125                                               int                         *simulation_part,
 126                                               int                         *nfiles,
 127                                               struct gmx_file_position_t **outputfiles);
 128
 129 #ifdef __cplusplus
 130 }
 131 #endif
 132
 133 #endif