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45 #include "gromacs/math/vectypes.h"
46 #include "gromacs/utility/basedefinitions.h"
47 #include "gromacs/utility/keyvaluetreebuilder.h"
49 class energyhistory_t;
50 struct gmx_file_position_t;
51 struct ObservablesHistory;
61 struct MdModulesNotifier;
62 class KeyValueTreeObject;
64 struct MdModulesCheckpointReadingDataOnMaster
66 //! The data of the MdModules that is stored in the checkpoint file
67 const KeyValueTreeObject& checkpointedData_;
68 //! The version of the read ceckpoint file
69 int checkpointFileVersion_;
73 * \brief Provides the MdModules with the communication record to broadcast.
75 struct MdModulesCheckpointReadingBroadcast
77 //! The communication record
79 //! The version of the read file version
80 int checkpointFileVersion_;
83 /*! \libinternal \brief Writing the MdModules data to a checkpoint file.
85 struct MdModulesWriteCheckpointData
87 //! Builder for the Key-Value-Tree to store the MdModule checkpoint data
88 KeyValueTreeObjectBuilder builder_;
89 //! The version of the read file version
90 int checkpointFileVersion_;
95 /* the name of the environment variable to disable fsync failure checks with */
96 #define GMX_IGNORE_FSYNC_FAILURE_ENV "GMX_IGNORE_FSYNC_FAILURE"
98 // TODO Replace this mechanism with std::array<char, 1024> or similar.
99 #define CPTSTRLEN 1024
103 * Header explaining the context of a checkpoint file.
105 * TODO Expand this into being a container of all data for
106 * serialization of a checkpoint, which can be stored by the caller
107 * (e.g. so that mdrun doesn't have to open the checkpoint twice).
108 * This will separate issues of allocation from those of
109 * serialization, help separate comparison from reading, and have
110 * better defined transformation functions to/from trajectory frame
113 * Several fields were once written to checkpoint file headers, but
114 * have been removed. So that old files can continue to be read,
115 * the names of such fields contain the string "_UNUSED" so that it
116 * is clear they should not be used.
118 struct CheckpointHeaderContents
120 //! Version of checkpoint file read from disk.
123 char version[CPTSTRLEN];
124 //! Deprecated string for time.
125 char btime_UNUSED[CPTSTRLEN];
126 //! Deprecated string for user.
127 char buser_UNUSED[CPTSTRLEN];
128 //! Deprecated string for host.
129 char bhost_UNUSED[CPTSTRLEN];
130 //! Value for precision.
133 char fprog[CPTSTRLEN];
135 char ftime[CPTSTRLEN];
136 //! Which integrator is in use.
138 //! Which part of the simulation this is.
140 //! Which step the checkpoint is at.
142 //! Current simulation time.
144 //! Number of nodes used for simulation,
146 //! Domain decomposition settings?
148 //! Number of separate PME ranks.
152 //! Number of temperature coupling groups.
154 //! Number of Nose-Hoover pressure coupling chains.
156 //! Length of Nose-Hoover chains.
158 //! Current FEP lambda state.
160 //! Current state flags.
162 //! Flags for kinetic energy.
164 //! Flags for energy history.
166 //! Flags for pull history.
167 int flagsPullHistory;
168 //! Flags for mystery history.
170 //! Flags for AWH history.
172 //! Essential dynamics states.
174 //! Enum for coordinate swapping.
178 /* Write a checkpoint to <fn>.cpt
179 * Appends the _step<step>.cpt with bNumberAndKeep,
180 * otherwise moves the previous <fn>.cpt to <fn>_prev.cpt
182 void write_checkpoint(const char* fn,
183 gmx_bool bNumberAndKeep,
195 ObservablesHistory* observablesHistory,
196 const gmx::MdModulesNotifier& notifier);
198 /* Loads a checkpoint from fn for run continuation.
199 * Generates a fatal error on system size mismatch.
200 * The master node reads the file
201 * and communicates all the modified number of steps,
202 * but not the state itself.
203 * With reproducibilityRequested warns about version, build, #ranks differences.
205 void load_checkpoint(const char* fn,
211 ObservablesHistory* observablesHistory,
212 gmx_bool reproducibilityRequested,
213 const gmx::MdModulesNotifier& mdModulesNotifier);
215 /* Read everything that can be stored in t_trxframe from a checkpoint file */
216 void read_checkpoint_trxframe(struct t_fileio* fp, t_trxframe* fr);
218 /* Print the complete contents of checkpoint file fn to out */
219 void list_checkpoint(const char* fn, FILE* out);
221 /*!\brief Read simulation step and part from a checkpoint file
223 * Used by tune_pme to handle tuning with a checkpoint file as part of the input.
225 * \param[in] filename Name of checkpoint file
226 * \param[out] simulation_part The part of the simulation that wrote the checkpoint
227 * \param[out] step The final step number of the simulation that wrote the checkpoint
229 * The output variables will both contain 0 if filename is NULL, the file
230 * does not exist, or is not readable. */
231 void read_checkpoint_part_and_step(const char* filename, int* simulation_part, int64_t* step);
233 /*!\brief Return header information from an open checkpoint file.
235 * Used by mdrun to handle restarts
237 * \param[in] fp Handle to open checkpoint file
238 * \param[out] outputfiles Container of output file names from the previous run. */
239 CheckpointHeaderContents
240 read_checkpoint_simulation_part_and_filenames(t_fileio* fp, std::vector<gmx_file_position_t>* outputfiles);