include/checkpoint.h

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  38
  39 #ifndef _checkpoint_h
  40 #define _checkpoint_h
  41
  42 #include "visibility.h"
  43 #include "typedefs.h"
  44 #include "gmxfio.h"
  45
  46 #ifdef __cplusplus
  47 extern "C" {
  48 #endif
  49
  50 /* the name of the environment variable to disable fsync failure checks with */
  51 #define GMX_IGNORE_FSYNC_FAILURE_ENV "GMX_IGNORE_FSYNC_FAILURE"
  52
  53 /* Write a checkpoint to <fn>.cpt
  54  * Appends the _step<step>.cpt with bNumberAndKeep,
  55  * otherwise moves the previous <fn>.cpt to <fn>_prev.cpt
  56  */
  57 GMX_LIBGMX_EXPORT
  58 void write_checkpoint(const char *fn, gmx_bool bNumberAndKeep,
  59                       FILE *fplog, t_commrec *cr,
  60                       int eIntegrator, int simulation_part,
  61                       gmx_bool bExpanded, int elamstats,
  62                       gmx_large_int_t step, double t,
  63                       t_state *state);
  64
  65 /* Loads a checkpoint from fn for run continuation.
  66  * Generates a fatal error on system size mismatch.
  67  * The master node reads the file
  68  * and communicates all the modified number of steps and the parallel setup,
  69  * but not the state itself.
  70  * When bAppend is set, lock the log file and truncate the existing output
  71  * files so they can be appended.
  72  * With bAppend and bForceAppend: truncate anyhow if the system does not
  73  * support file locking.
  74  */
  75 GMX_LIBGMX_EXPORT
  76 void load_checkpoint(const char *fn, FILE **fplog,
  77                      t_commrec *cr, gmx_bool bPartDecomp, ivec dd_nc,
  78                      t_inputrec *ir, t_state *state, gmx_bool *bReadRNG,
  79                      gmx_bool *bReadEkin, gmx_bool bAppend, gmx_bool bForceAppend);
  80
  81 /* Read the state from checkpoint file.
  82  * Arrays in state that are NULL are allocated.
  83  * If bReadRNG=TRUE a RNG state compatible with the current
  84  * number of nodes was read.
  85  */
  86 GMX_LIBGMX_EXPORT
  87 void read_checkpoint_state(const char *fn, int *simulation_part,
  88                            gmx_large_int_t *step, double *t, t_state *state);
  89
  90 /* Read everything that can be stored in t_trxframe from a checkpoint file */
  91 void read_checkpoint_trxframe(t_fileio *fp, t_trxframe *fr);
  92
  93 /* Print the complete contents of checkpoint file fn to out */
  94 GMX_LIBGMX_EXPORT
  95 void list_checkpoint(const char *fn, FILE *out);
  96
  97 /* Read just the simulation 'generation' and with bAppendReq check files.
  98  * This is necessary already at the beginning of mdrun,
  99  * to be able to rename the logfile correctly.
 100  * When file appending is requested, checks which output files are present:
 101  * all present: return TRUE,
 102  * none present: return FALSE,
 103  * part present: fatal error.
 104  * When TRUE is returned, bAddPart will tell whether the simulation part
 105  * needs to be added to the output file name.
 106  */
 107 GMX_LIBGMX_EXPORT
 108 gmx_bool read_checkpoint_simulation_part(const char *filename, int *simulation_part,
 109                                          gmx_large_int_t *step, t_commrec *cr,
 110                                          gmx_bool bAppendReq,
 111                                          int nfile, const t_filenm fnm[],
 112                                          const char *part_suffix, gmx_bool *bAddPart);
 113
 114 #ifdef __cplusplus
 115 }
 116 #endif
 117
 118 #endif