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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;
67 struct MdModulesNotifier;
68 class KeyValueTreeObject;
69 class ReadCheckpointDataHolder;
70 class WriteCheckpointDataHolder;
72 /*! \brief Read to a key-value-tree value used for checkpointing.
76 * \param[in] value the value to be checkpointed
77 * \param[in] name name of the value to be checkpointed
78 * \param[in] identifier uniquely identifies the module that is checkpointing
79 * typically the module name
80 * \param[in] kvt the key value tree to read from
82 * \throws InternalError if kvt does not contain requested value.
83 * \note Triggers assertion if value type is not correct.
85 template<typename ValueType>
86 void readKvtCheckpointValue(compat::not_null<ValueType*> value,
87 const std::string& name,
88 const std::string& identifier,
89 const KeyValueTreeObject& kvt);
90 //! \copydoc readKvtCheckpointValue
91 extern template void readKvtCheckpointValue(compat::not_null<std::int64_t*> value,
92 const std::string& name,
93 const std::string& identifier,
94 const KeyValueTreeObject& kvt);
95 //! \copydoc readKvtCheckpointValue
96 extern template void readKvtCheckpointValue(compat::not_null<real*> value,
97 const std::string& name,
98 const std::string& identifier,
99 const KeyValueTreeObject& kvt);
101 /*! \brief Write to a key-value-tree used for checkpointing.
105 * \param[in] value name of the value to be checkpointed
106 * \param[in] name the value to be checkpointed
107 * \param[in] identifier uniquely identifies the module that is checkpointing
108 * typically the module name
109 * \param[in] kvtBuilder the key-value-tree builder used to store the checkpoint values
111 template<typename ValueType>
112 void writeKvtCheckpointValue(const ValueType& value,
113 const std::string& name,
114 const std::string& identifier,
115 KeyValueTreeObjectBuilder kvtBuilder);
116 //! \copydoc writeKvtCheckpointValue
117 extern template void writeKvtCheckpointValue(const std::int64_t& value,
118 const std::string& name,
119 const std::string& identifier,
120 KeyValueTreeObjectBuilder kvtBuilder);
121 //! \copydoc writeKvtCheckpointValue
122 extern template void writeKvtCheckpointValue(const real& value,
123 const std::string& name,
124 const std::string& identifier,
125 KeyValueTreeObjectBuilder kvtBuilder);
128 * \brief Provides the MdModules with the checkpointed data on the master rank.
130 struct MdModulesCheckpointReadingDataOnMaster
132 //! The data of the MdModules that is stored in the checkpoint file
133 const KeyValueTreeObject& checkpointedData_;
134 //! The version of the read ceckpoint file
135 int checkpointFileVersion_;
139 * \brief Provides the MdModules with the communication record to broadcast.
141 struct MdModulesCheckpointReadingBroadcast
144 MPI_Comm communicator_;
145 //! Whether the run is executed in parallel
147 //! The version of the read file version
148 int checkpointFileVersion_;
151 /*! \libinternal \brief Writing the MdModules data to a checkpoint file.
153 struct MdModulesWriteCheckpointData
155 //! Builder for the Key-Value-Tree to store the MdModule checkpoint data
156 KeyValueTreeObjectBuilder builder_;
157 //! The version of the read file version
158 int checkpointFileVersion_;
163 /* the name of the environment variable to disable fsync failure checks with */
164 #define GMX_IGNORE_FSYNC_FAILURE_ENV "GMX_IGNORE_FSYNC_FAILURE"
166 // TODO Replace this mechanism with std::array<char, 1024> or similar.
167 #define CPTSTRLEN 1024
171 * Header explaining the context of a checkpoint file.
173 * TODO Expand this into being a container of all data for
174 * serialization of a checkpoint, which can be stored by the caller
175 * (e.g. so that mdrun doesn't have to open the checkpoint twice).
176 * This will separate issues of allocation from those of
177 * serialization, help separate comparison from reading, and have
178 * better defined transformation functions to/from trajectory frame
181 * Several fields were once written to checkpoint file headers, but
182 * have been removed. So that old files can continue to be read,
183 * the names of such fields contain the string "_UNUSED" so that it
184 * is clear they should not be used.
186 struct CheckpointHeaderContents
188 //! Version of checkpoint file read from disk.
191 char version[CPTSTRLEN];
192 //! Deprecated string for time.
193 char btime_UNUSED[CPTSTRLEN];
194 //! Deprecated string for user.
195 char buser_UNUSED[CPTSTRLEN];
196 //! Deprecated string for host.
197 char bhost_UNUSED[CPTSTRLEN];
198 //! Value for precision.
201 char fprog[CPTSTRLEN];
203 char ftime[CPTSTRLEN];
204 //! Which integrator is in use.
205 IntegrationAlgorithm eIntegrator;
206 //! Which part of the simulation this is.
208 //! Which step the checkpoint is at.
210 //! Current simulation time.
212 //! Number of nodes used for simulation,
214 //! Domain decomposition settings?
216 //! Number of separate PME ranks.
220 //! Number of temperature coupling groups.
222 //! Number of Nose-Hoover pressure coupling chains.
224 //! Length of Nose-Hoover chains.
226 //! Current FEP lambda state.
228 //! Current state flags.
230 //! Flags for kinetic energy.
232 //! Flags for energy history.
234 //! Flags for pull history.
235 int flagsPullHistory;
236 //! Flags for mystery history.
238 //! Flags for AWH history.
240 //! Essential dynamics states.
242 //! Enum for coordinate swapping.
243 SwapType eSwapCoords;
244 //! Whether the checkpoint was written by modular simulator.
245 bool isModularSimulatorCheckpoint = false;
248 /*! \brief Low-level checkpoint writing function */
249 void write_checkpoint_data(t_fileio* fp,
250 CheckpointHeaderContents headerContents,
252 LambdaWeightCalculation elamstats,
254 ObservablesHistory* observablesHistory,
255 const gmx::MdModulesNotifier& notifier,
256 std::vector<gmx_file_position_t>* outputfiles,
257 gmx::WriteCheckpointDataHolder* modularSimulatorCheckpointData);
259 /* Loads a checkpoint from fn for run continuation.
260 * Generates a fatal error on system size mismatch.
261 * The master node reads the file
262 * and communicates all the modified number of steps,
263 * but not the state itself.
264 * With reproducibilityRequested warns about version, build, #ranks differences.
266 void load_checkpoint(const char* fn,
272 ObservablesHistory* observablesHistory,
273 gmx_bool reproducibilityRequested,
274 const gmx::MdModulesNotifier& mdModulesNotifier,
275 gmx::ReadCheckpointDataHolder* modularSimulatorCheckpointData,
276 bool useModularSimulator);
278 /* Read everything that can be stored in t_trxframe from a checkpoint file */
279 void read_checkpoint_trxframe(struct t_fileio* fp, t_trxframe* fr);
281 /* Print the complete contents of checkpoint file fn to out */
282 void list_checkpoint(const char* fn, FILE* out);
284 /*!\brief Read simulation step and part from a checkpoint file
286 * Used by tune_pme to handle tuning with a checkpoint file as part of the input.
288 * \param[in] filename Name of checkpoint file
289 * \param[out] simulation_part The part of the simulation that wrote the checkpoint
290 * \param[out] step The final step number of the simulation that wrote the checkpoint
292 * The output variables will both contain 0 if filename is NULL, the file
293 * does not exist, or is not readable. */
294 void read_checkpoint_part_and_step(const char* filename, int* simulation_part, int64_t* step);
296 /*!\brief Return header information from an open checkpoint file.
298 * Used by mdrun to handle restarts
300 * \param[in] fp Handle to open checkpoint file
301 * \param[out] outputfiles Container of output file names from the previous run. */
302 CheckpointHeaderContents
303 read_checkpoint_simulation_part_and_filenames(t_fileio* fp, std::vector<gmx_file_position_t>* outputfiles);