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/math/vectypes.h"
  44 #include "gromacs/utility/basedefinitions.h"
  45
  46 #ifdef __cplusplus
  47 extern "C" {
  48 #endif
  49
  50 class energyhistory_t;
  51 struct gmx_file_position_t;
  52 struct ObservablesHistory;
  53 struct t_commrec;
  54 struct t_fileio;
  55 struct t_inputrec;
  56 class t_state;
  57 struct t_trxframe;
  58
  59 /* the name of the environment variable to disable fsync failure checks with */
  60 #define GMX_IGNORE_FSYNC_FAILURE_ENV "GMX_IGNORE_FSYNC_FAILURE"
  61
  62 /* Write a checkpoint to <fn>.cpt
  63  * Appends the _step<step>.cpt with bNumberAndKeep,
  64  * otherwise moves the previous <fn>.cpt to <fn>_prev.cpt
  65  */
  66 void write_checkpoint(const char *fn, gmx_bool bNumberAndKeep,
  67                       FILE *fplog, t_commrec *cr,
  68                       ivec domdecCells, int nppnodes,
  69                       int eIntegrator, int simulation_part,
  70                       gmx_bool bExpanded, int elamstats,
  71                       gmx_int64_t step, double t,
  72                       t_state *state, ObservablesHistory *observablesHistory);
  73
  74 /* Loads a checkpoint from fn for run continuation.
  75  * Generates a fatal error on system size mismatch.
  76  * The master node reads the file
  77  * and communicates all the modified number of steps,
  78  * but not the state itself.
  79  * When bAppend is set, lock the log file and truncate the existing output
  80  * files so they can be appended.
  81  * With bAppend and bForceAppend: truncate anyhow if the system does not
  82  * support file locking.
  83  * With reproducibilityRequested warns about version, build, #ranks differences.
  84  */
  85 void load_checkpoint(const char *fn, FILE **fplog,
  86                      const t_commrec *cr, const ivec dd_nc,
  87                      t_inputrec *ir, t_state *state,
  88                      gmx_bool *bReadEkin,
  89                      ObservablesHistory *observablesHistory,
  90                      gmx_bool bAppend, gmx_bool bForceAppend,
  91                      gmx_bool reproducibilityRequested);
  92
  93 /* Read the state from checkpoint file.
  94  * Arrays in state that are NULL are allocated.
  95  * If bReadRNG=TRUE a RNG state compatible with the current
  96  * number of nodes was read.
  97  */
  98 void read_checkpoint_state(const char *fn, int *simulation_part,
  99                            gmx_int64_t *step, double *t, t_state *state);
 100
 101 /* Read everything that can be stored in t_trxframe from a checkpoint file */
 102 void read_checkpoint_trxframe(struct t_fileio *fp, t_trxframe *fr);
 103
 104 /* Print the complete contents of checkpoint file fn to out */
 105 void list_checkpoint(const char *fn, FILE *out);
 106
 107 /* ! \brief Read simulation step and part from a checkpoint file
 108  *
 109  * Used by tune_pme to handle tuning with a checkpoint file as part of the input.
 110  *
 111  * \param[in]  filename         Name of checkpoint file
 112  * \param[out] simulation_part  The part of the simulation that wrote the checkpoint
 113  * \param[out] step             The final step number of the simulation that wrote the checkpoint
 114  *
 115  * The output variables will both contain 0 if filename is NULL, the file
 116  * does not exist, or is not readable. */
 117 void read_checkpoint_part_and_step(const char  *filename,
 118                                    int         *simulation_part,
 119                                    gmx_int64_t *step);
 120
 121 /* ! \brief Read simulation part and output filenames from a checkpoint file
 122  *
 123  * Used by mdrun to handle restarts
 124  *
 125  * \param[in]  fp               Handle to open checkpoint file
 126  * \param[out] simulation_part  The part of the simulation that wrote the checkpoint
 127  * \param[out] nfiles           Number of output files from the previous run
 128  * \param[out] outputfiles      Pointer to array of output file names from the previous run. Pointer is allocated in this function.
 129  */
 130 void
 131 read_checkpoint_simulation_part_and_filenames(struct t_fileio             *fp,
 132                                               int                         *simulation_part,
 133                                               int                         *nfiles,
 134                                               struct gmx_file_position_t **outputfiles);
 135
 136 #ifdef __cplusplus
 137 }
 138 #endif
 139
 140 #endif