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39 #ifndef GMX_FILEIO_CHECKPOINT_H
40 #define GMX_FILEIO_CHECKPOINT_H
46 #include "gromacs/compat/pointers.h"
47 #include "gromacs/math/vectypes.h"
48 #include "gromacs/utility/basedefinitions.h"
49 #include "gromacs/utility/gmxmpi.h"
50 #include "gromacs/utility/keyvaluetreebuilder.h"
52 class energyhistory_t;
53 struct gmx_file_position_t;
54 struct ObservablesHistory;
60 enum class IntegrationAlgorithm : int;
61 enum class SwapType : int;
62 enum class LambdaWeightCalculation : int;
63 enum class CheckPointVersion : int;
68 struct MDModulesNotifiers;
69 class KeyValueTreeObject;
70 class ReadCheckpointDataHolder;
71 class WriteCheckpointDataHolder;
73 /*! \brief Read to a key-value-tree value used for checkpointing.
77 * \param[in] value the value to be checkpointed
78 * \param[in] name name of the value to be checkpointed
79 * \param[in] identifier uniquely identifies the module that is checkpointing
80 * typically the module name
81 * \param[in] kvt the key value tree to read from
83 * \throws InternalError if kvt does not contain requested value.
84 * \note Triggers assertion if value type is not correct.
86 template<typename ValueType>
87 void readKvtCheckpointValue(compat::not_null<ValueType*> value,
88 const std::string& name,
89 const std::string& identifier,
90 const KeyValueTreeObject& kvt);
91 //! \copydoc readKvtCheckpointValue
92 extern template void readKvtCheckpointValue(compat::not_null<std::int64_t*> value,
93 const std::string& name,
94 const std::string& identifier,
95 const KeyValueTreeObject& kvt);
96 //! \copydoc readKvtCheckpointValue
97 extern template void readKvtCheckpointValue(compat::not_null<real*> value,
98 const std::string& name,
99 const std::string& identifier,
100 const KeyValueTreeObject& kvt);
102 /*! \brief Write to a key-value-tree used for checkpointing.
106 * \param[in] value name of the value to be checkpointed
107 * \param[in] name the value to be checkpointed
108 * \param[in] identifier uniquely identifies the module that is checkpointing
109 * typically the module name
110 * \param[in] kvtBuilder the key-value-tree builder used to store the checkpoint values
112 template<typename ValueType>
113 void writeKvtCheckpointValue(const ValueType& value,
114 const std::string& name,
115 const std::string& identifier,
116 KeyValueTreeObjectBuilder kvtBuilder);
117 //! \copydoc writeKvtCheckpointValue
118 extern template void writeKvtCheckpointValue(const std::int64_t& value,
119 const std::string& name,
120 const std::string& identifier,
121 KeyValueTreeObjectBuilder kvtBuilder);
122 //! \copydoc writeKvtCheckpointValue
123 extern template void writeKvtCheckpointValue(const real& value,
124 const std::string& name,
125 const std::string& identifier,
126 KeyValueTreeObjectBuilder kvtBuilder);
129 * \brief Provides the MDModules with the checkpointed data on the master rank.
131 struct MDModulesCheckpointReadingDataOnMaster
133 //! The data of the MDModules that is stored in the checkpoint file
134 const KeyValueTreeObject& checkpointedData_;
135 //! The version of the read ceckpoint file
136 CheckPointVersion checkpointFileVersion_;
140 * \brief Provides the MDModules with the communication record to broadcast.
142 struct MDModulesCheckpointReadingBroadcast
145 MPI_Comm communicator_;
146 //! Whether the run is executed in parallel
148 //! The version of the read file version
149 CheckPointVersion checkpointFileVersion_;
152 /*! \libinternal \brief Writing the MDModules data to a checkpoint file.
154 struct MDModulesWriteCheckpointData
156 //! Builder for the Key-Value-Tree to store the MDModule checkpoint data
157 KeyValueTreeObjectBuilder builder_;
158 //! The version of the read file version
159 CheckPointVersion checkpointFileVersion_;
164 /* the name of the environment variable to disable fsync failure checks with */
165 #define GMX_IGNORE_FSYNC_FAILURE_ENV "GMX_IGNORE_FSYNC_FAILURE"
167 // TODO Replace this mechanism with std::array<char, 1024> or similar.
168 #define CPTSTRLEN 1024
170 /*! \brief Enum of values that describe the contents of a cpt file
171 * whose format matches a version number
173 * The enum helps the code be more self-documenting and ensure merges
174 * do not silently resolve when two patches make the same bump. When
175 * adding new functionality, add a new element just above Count
176 * in this enumeration, and write code that does the right thing
177 * according to the value of file_version.
179 enum class CheckPointVersion : int
181 //! Unknown initial version
183 //! Unknown version 1
185 //! Store magic number to validate file.
187 //! Store which sim this is.
189 //! Store energy data.
191 //! Store current step.
193 //! Cutoff before version 4.5.
195 //! Unknown version 7.
199 //! Unknown version 9.
201 //! Safe NH chains for thermostat.
202 NoseHooverThermostat,
203 //! Safe NH chains for barostat.
207 //! Activate double build.
208 DoublePrecisionBuild,
210 LambdaStateAndHistory,
213 //! Swap state stuff.
215 //! AWH history flags added.
217 //! Remove functionality that makes mdrun builds non-reproducible.
218 RemoveBuildMachineInformation,
219 //! Allow using COM of previous step as pull group PBC reference.
220 ComPrevStepAsPullGroupReference,
221 //! Added possibility to output average pull force and position.
223 //! Added checkpointing for MDModules.
225 //! Added checkpointing for modular simulator.
227 //! The total number of checkpoint versions.
230 CurrentVersion = Count - 1
236 * Header explaining the context of a checkpoint file.
238 * TODO Expand this into being a container of all data for
239 * serialization of a checkpoint, which can be stored by the caller
240 * (e.g. so that mdrun doesn't have to open the checkpoint twice).
241 * This will separate issues of allocation from those of
242 * serialization, help separate comparison from reading, and have
243 * better defined transformation functions to/from trajectory frame
246 * Several fields were once written to checkpoint file headers, but
247 * have been removed. So that old files can continue to be read,
248 * the names of such fields contain the string "_UNUSED" so that it
249 * is clear they should not be used.
251 struct CheckpointHeaderContents
253 //! Version of checkpoint file read from disk.
254 CheckPointVersion file_version;
256 char version[CPTSTRLEN];
257 //! Deprecated string for time.
258 char btime_UNUSED[CPTSTRLEN];
259 //! Deprecated string for user.
260 char buser_UNUSED[CPTSTRLEN];
261 //! Deprecated string for host.
262 char bhost_UNUSED[CPTSTRLEN];
263 //! Value for precision.
266 char fprog[CPTSTRLEN];
268 char ftime[CPTSTRLEN];
269 //! Which integrator is in use.
270 IntegrationAlgorithm eIntegrator;
271 //! Which part of the simulation this is.
273 //! Which step the checkpoint is at.
275 //! Current simulation time.
277 //! Number of nodes used for simulation,
279 //! Domain decomposition settings?
281 //! Number of separate PME ranks.
285 //! Number of temperature coupling groups.
287 //! Number of Nose-Hoover pressure coupling chains.
289 //! Length of Nose-Hoover chains.
291 //! Current FEP lambda state.
293 //! Current state flags.
295 //! Flags for kinetic energy.
297 //! Flags for energy history.
299 //! Flags for pull history.
300 int flagsPullHistory;
301 //! Flags for mystery history.
303 //! Flags for AWH history.
305 //! Essential dynamics states.
307 //! Enum for coordinate swapping.
308 SwapType eSwapCoords;
309 //! Whether the checkpoint was written by modular simulator.
310 bool isModularSimulatorCheckpoint = false;
313 /*! \brief Low-level checkpoint writing function */
314 void write_checkpoint_data(t_fileio* fp,
315 CheckpointHeaderContents headerContents,
317 LambdaWeightCalculation elamstats,
319 ObservablesHistory* observablesHistory,
320 const gmx::MDModulesNotifiers& mdModulesNotifiers,
321 std::vector<gmx_file_position_t>* outputfiles,
322 gmx::WriteCheckpointDataHolder* modularSimulatorCheckpointData);
324 /* Loads a checkpoint from fn for run continuation.
325 * Generates a fatal error on system size mismatch.
326 * The master node reads the file
327 * and communicates all the modified number of steps,
328 * but not the state itself.
329 * With reproducibilityRequested warns about version, build, #ranks differences.
331 void load_checkpoint(const char* fn,
337 ObservablesHistory* observablesHistory,
338 gmx_bool reproducibilityRequested,
339 const gmx::MDModulesNotifiers& mdModulesNotifiers,
340 gmx::ReadCheckpointDataHolder* modularSimulatorCheckpointData,
341 bool useModularSimulator);
343 /* Read everything that can be stored in t_trxframe from a checkpoint file */
344 void read_checkpoint_trxframe(struct t_fileio* fp, t_trxframe* fr);
346 /* Print the complete contents of checkpoint file fn to out */
347 void list_checkpoint(const char* fn, FILE* out);
349 /*!\brief Read simulation step and part from a checkpoint file
351 * Used by tune_pme to handle tuning with a checkpoint file as part of the input.
353 * \param[in] filename Name of checkpoint file
354 * \param[out] simulation_part The part of the simulation that wrote the checkpoint
355 * \param[out] step The final step number of the simulation that wrote the checkpoint
357 * The output variables will both contain 0 if filename is NULL, the file
358 * does not exist, or is not readable. */
359 void read_checkpoint_part_and_step(const char* filename, int* simulation_part, int64_t* step);
361 /*!\brief Return header information from an open checkpoint file.
363 * Used by mdrun to handle restarts
365 * \param[in] fp Handle to open checkpoint file
366 * \param[out] outputfiles Container of output file names from the previous run. */
367 CheckpointHeaderContents
368 read_checkpoint_simulation_part_and_filenames(t_fileio* fp, std::vector<gmx_file_position_t>* outputfiles);