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45 #include "gromacs/math/vectypes.h"
46 #include "gromacs/utility/basedefinitions.h"
48 class energyhistory_t;
49 struct gmx_file_position_t;
50 struct ObservablesHistory;
57 /* the name of the environment variable to disable fsync failure checks with */
58 #define GMX_IGNORE_FSYNC_FAILURE_ENV "GMX_IGNORE_FSYNC_FAILURE"
60 // TODO Replace this mechanism with std::array<char, 1024> or similar.
61 #define CPTSTRLEN 1024
63 // TODO Expand this into being a container of all data for
64 // serialization of a checkpoint, which can be stored by the caller
65 // (e.g. so that mdrun doesn't have to open the checkpoint twice).
66 // This will separate issues of allocation from those of
67 // serialization, help separate comparison from reading, and have
68 // better defined transformation functions to/from trajectory frame
71 // Several fields were once written to checkpoint file headers, but
72 // have been removed. So that old files can continue to be read,
73 // the names of such fields contain the string "_UNUSED" so that it
74 // is clear they should not be used.
75 struct CheckpointHeaderContents
78 char version[CPTSTRLEN];
79 char btime_UNUSED[CPTSTRLEN];
80 char buser_UNUSED[CPTSTRLEN];
81 char bhost_UNUSED[CPTSTRLEN];
83 char fprog[CPTSTRLEN];
84 char ftime[CPTSTRLEN];
100 int flagsPullHistory;
107 /* Write a checkpoint to <fn>.cpt
108 * Appends the _step<step>.cpt with bNumberAndKeep,
109 * otherwise moves the previous <fn>.cpt to <fn>_prev.cpt
111 void write_checkpoint(const char *fn, gmx_bool bNumberAndKeep,
112 FILE *fplog, const t_commrec *cr,
113 ivec domdecCells, int nppnodes,
114 int eIntegrator, int simulation_part,
115 gmx_bool bExpanded, int elamstats,
116 int64_t step, double t,
117 t_state *state, ObservablesHistory *observablesHistory);
119 /* Loads a checkpoint from fn for run continuation.
120 * Generates a fatal error on system size mismatch.
121 * The master node reads the file
122 * and communicates all the modified number of steps,
123 * but not the state itself.
124 * With reproducibilityRequested warns about version, build, #ranks differences.
126 void load_checkpoint(const char *fn, t_fileio *logfio,
127 const t_commrec *cr, const ivec dd_nc,
128 t_inputrec *ir, t_state *state,
129 ObservablesHistory *observablesHistory,
130 gmx_bool reproducibilityRequested);
132 /* Read everything that can be stored in t_trxframe from a checkpoint file */
133 void read_checkpoint_trxframe(struct t_fileio *fp, t_trxframe *fr);
135 /* Print the complete contents of checkpoint file fn to out */
136 void list_checkpoint(const char *fn, FILE *out);
138 /*!\brief Read simulation step and part from a checkpoint file
140 * Used by tune_pme to handle tuning with a checkpoint file as part of the input.
142 * \param[in] filename Name of checkpoint file
143 * \param[out] simulation_part The part of the simulation that wrote the checkpoint
144 * \param[out] step The final step number of the simulation that wrote the checkpoint
146 * The output variables will both contain 0 if filename is NULL, the file
147 * does not exist, or is not readable. */
148 void read_checkpoint_part_and_step(const char *filename,
149 int *simulation_part,
152 /*!\brief Return header information from an open checkpoint file.
154 * Used by mdrun to handle restarts
156 * \param[in] fp Handle to open checkpoint file
157 * \param[out] outputfiles Container of output file names from the previous run. */
158 CheckpointHeaderContents
159 read_checkpoint_simulation_part_and_filenames(t_fileio *fp,
160 std::vector<gmx_file_position_t> *outputfiles);