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42 #include "gromacs/fileio/filenm.h"
43 #include "gromacs/fileio/gmxfio.h"
44 #include "gromacs/legacyheaders/typedefs.h"
50 /* the name of the environment variable to disable fsync failure checks with */
51 #define GMX_IGNORE_FSYNC_FAILURE_ENV "GMX_IGNORE_FSYNC_FAILURE"
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
57 void write_checkpoint(const char *fn, gmx_bool bNumberAndKeep,
58 FILE *fplog, t_commrec *cr,
59 int eIntegrator, int simulation_part,
60 gmx_bool bExpanded, int elamstats,
61 gmx_int64_t step, double t,
64 /* Loads a checkpoint from fn for run continuation.
65 * Generates a fatal error on system size mismatch.
66 * The master node reads the file
67 * and communicates all the modified number of steps and the parallel setup,
68 * but not the state itself.
69 * When bAppend is set, lock the log file and truncate the existing output
70 * files so they can be appended.
71 * With bAppend and bForceAppend: truncate anyhow if the system does not
72 * support file locking.
74 void load_checkpoint(const char *fn, FILE **fplog,
75 t_commrec *cr, ivec dd_nc,
76 t_inputrec *ir, t_state *state,
78 gmx_bool bAppend, gmx_bool bForceAppend);
80 /* Read the state from checkpoint file.
81 * Arrays in state that are NULL are allocated.
82 * If bReadRNG=TRUE a RNG state compatible with the current
83 * number of nodes was read.
85 void read_checkpoint_state(const char *fn, int *simulation_part,
86 gmx_int64_t *step, double *t, t_state *state);
88 /* Read everything that can be stored in t_trxframe from a checkpoint file */
89 void read_checkpoint_trxframe(t_fileio *fp, t_trxframe *fr);
91 /* Print the complete contents of checkpoint file fn to out */
92 void list_checkpoint(const char *fn, FILE *out);
94 /* Read just the simulation 'generation' and with bAppendReq check files.
95 * This is necessary already at the beginning of mdrun,
96 * to be able to rename the logfile correctly.
97 * When file appending is requested, checks which output files are present:
98 * all present: return TRUE,
99 * none present: return FALSE,
100 * part present: fatal error.
101 * When TRUE is returned, bAddPart will tell whether the simulation part
102 * needs to be added to the output file name.
104 gmx_bool read_checkpoint_simulation_part(const char *filename, int *simulation_part,
105 gmx_int64_t *step, t_commrec *cr,
107 int nfile, const t_filenm fnm[],
108 const char *part_suffix, gmx_bool *bAddPart);