#include <tuple>
#include "gromacs/commandline/filenm.h"
+#include "gromacs/compat/optional.h"
#include "gromacs/fileio/checkpoint.h"
#include "gromacs/fileio/gmxfio.h"
#include "gromacs/gmxlib/network.h"
return isDoublePrecision ? "double" : "mixed";
}
+/*! \brief Describes how mdrun will (re)start and provides supporting
+ * functionality based on that data. */
+class StartingBehaviorHandler
+{
+ public:
+ /*! \brief Throw unless all simulations in a multi-sim restart the same way.
+ *
+ * The restart could differ if checkpoint or other output files are
+ * not found in a consistent way across the set of multi-simulations,
+ * or are from different simulation parts.
+ *
+ * \param[in] ms Multi-sim handler.
+ *
+ * May only be called from the master rank of each simulation.
+ *
+ * \throws InconsistentInputError if either simulations restart
+ * differently, or from checkpoints from different simulation parts.
+ */
+ void ensureMultiSimBehaviorsMatch(const gmx_multisim_t *ms);
+ /*! \brief Return an optional value that describes the index
+ * of the next simulation part when not appending.
+ *
+ * \param[in] appendingBehavior Whether this simulation is appending
+ * (relevant only when restarting)
+ *
+ * Does not throw */
+ compat::optional<int> makeIndexOfNextPart(AppendingBehavior appendingBehavior) const;
+
+ //! Describes how mdrun will (re)start
+ StartingBehavior startingBehavior = StartingBehavior::NewSimulation;
+ //! When restarting from a checkpoint, contains the contents of its header
+ compat::optional<CheckpointHeaderContents> headerContents;
+ //! When restarting from a checkpoint, contains the names of expected output files
+ compat::optional < std::vector < gmx_file_position_t>> outputFiles;
+
+};
+
/*! \brief Choose the starting behaviour for this simulation
*
* This routine cannot print tons of data, since it is called before
* found (and other files found, when appending), and so can differ
* between multi-simulations. It is the caller's responsibility to
* detect this and react accordingly. */
-std::tuple < StartingBehavior,
-CheckpointHeaderContents,
-std::vector < gmx_file_position_t>>
+StartingBehaviorHandler
chooseStartingBehavior(const AppendingBehavior appendingBehavior,
- const int nfile,
- t_filenm fnm[])
+ const int nfile,
+ t_filenm fnm[])
{
- CheckpointHeaderContents headerContents;
- std::vector<gmx_file_position_t> outputFiles;
+ StartingBehaviorHandler handler;
if (!opt2bSet("-cpi", nfile, fnm))
{
// No need to tell the user anything
- return std::make_tuple(StartingBehavior::NewSimulation, headerContents, outputFiles);
+ handler.startingBehavior = StartingBehavior::NewSimulation;
+ return handler;
}
// A -cpi option was provided, do a restart if there is an input checkpoint file available
"or do not use -append"));
}
// No need to tell the user that mdrun -cpi without a file means a new simulation
- return std::make_tuple(StartingBehavior::NewSimulation, headerContents, outputFiles);
+ handler.startingBehavior = StartingBehavior::NewSimulation;
+ return handler;
}
t_fileio *fp = gmx_fio_open(checkpointFilename, "r");
"reading. Check the file permissions.", checkpointFilename)));
}
- headerContents =
+ std::vector < gmx_file_position_t> outputFiles;
+ CheckpointHeaderContents headerContents =
read_checkpoint_simulation_part_and_filenames(fp, &outputFiles);
GMX_RELEASE_ASSERT(!outputFiles.empty(),
else
{
// Everything is perfect - we can do an appending restart.
- return std::make_tuple(StartingBehavior::RestartWithAppending, headerContents, outputFiles);
+ handler = { StartingBehavior::RestartWithAppending, headerContents, outputFiles };
+ return handler;
}
// No need to tell the user anything because the previous
}
GMX_RELEASE_ASSERT(appendingBehavior != AppendingBehavior::Appending, "Logic error in appending");
- return std::make_tuple(StartingBehavior::RestartWithoutAppending, headerContents, outputFiles);
+ handler = { StartingBehavior::RestartWithoutAppending, headerContents, outputFiles };
+ return handler;
}
//! Check whether chksum_file output file has a checksum that matches \c outputfile from the checkpoint.
}
}
-/*! \brief Throw unless all simulations in a multi-sim restart the same way.
- *
- * The restart could differ if checkpoint or other output files are
- * not found in a consistent way across the set of multi-simulations,
- * or are from different simulation parts.
- *
- * \param[in] ms Multi-sim handler.
- * \param[in] startingBehavior Behavior of the current simulation
- * \param[in] simulationPart The number of the part of the simulation described by
- * the checkpoint file, when doing a restart. Otherwise
- * unused and may contain any value.
- *
- * May only be called from the master rank of each simulation.
- *
- * \throws InconsistentInputError if either simulations restart
- * differently, or from checkpoints from different simulation parts.
- */
-void ensureMultiSimBehaviorsMatch(const gmx_multisim_t *ms,
- const StartingBehavior startingBehavior,
- const int simulationPart)
+void StartingBehaviorHandler::ensureMultiSimBehaviorsMatch(const gmx_multisim_t *ms)
{
if (!isMultiSim(ms))
{
// Multi-simulation restarts require that each checkpoint
// describes the same simulation part. If those don't match, then
// the simulation cannot proceed.
- auto simulationParts = gatherIntFromMultiSimulation(ms, simulationPart);
+ auto simulationParts = gatherIntFromMultiSimulation(ms, headerContents->simulation_part);
bool identicalSimulationParts = (std::adjacent_find(std::begin(simulationParts),
std::end(simulationParts),
std::not_equal_to<>()) == std::end(simulationParts));
}
}
+compat::optional<int>
+StartingBehaviorHandler::makeIndexOfNextPart(const AppendingBehavior appendingBehavior) const
+{
+ compat::optional<int> indexOfNextPart;
+
+ if (startingBehavior == StartingBehavior::RestartWithoutAppending)
+ {
+ indexOfNextPart = headerContents->simulation_part + 1;
+ }
+ else if (startingBehavior == StartingBehavior::NewSimulation &&
+ appendingBehavior == AppendingBehavior::NoAppending)
+ {
+ indexOfNextPart = 1;
+ }
+
+ return indexOfNextPart;
+}
+
} // namespace
std::tuple<StartingBehavior, LogFilePtr>
const int nfile,
t_filenm fnm[])
{
- StartingBehavior startingBehavior;
- LogFilePtr logFileGuard = nullptr;
+ StartingBehaviorHandler handler;
+ LogFilePtr logFileGuard = nullptr;
// Make sure all ranks agree on whether the (multi-)simulation can
// proceed.
{
try
{
- CheckpointHeaderContents headerContents;
- std::vector<gmx_file_position_t> outputFiles;
+ handler = chooseStartingBehavior(appendingBehavior, nfile, fnm);
- std::tie(startingBehavior, headerContents, outputFiles) = chooseStartingBehavior(appendingBehavior, nfile, fnm);
+ handler.ensureMultiSimBehaviorsMatch(ms);
- ensureMultiSimBehaviorsMatch(ms, startingBehavior, headerContents.simulation_part);
+ // When not appending, prepare a suffix for the part number
+ compat::optional<int> indexOfNextPart
+ = handler.makeIndexOfNextPart(appendingBehavior);
- if (startingBehavior == StartingBehavior::RestartWithAppending)
+ // If a part suffix is used, change the file names accordingly.
+ if (indexOfNextPart)
{
- logFileGuard = openLogFile(ftp2fn(efLOG, nfile, fnm),
- startingBehavior == StartingBehavior::RestartWithAppending);
- prepareForAppending(outputFiles, logFileGuard.get());
+ std::string suffix = formatString(".part%04d", *indexOfNextPart);
+ add_suffix_to_output_names(fnm, nfile, suffix.c_str());
}
- else
+
+ // Open the log file, now that it has the right name
+ logFileGuard = openLogFile(ftp2fn(efLOG, nfile, fnm),
+ handler.startingBehavior == StartingBehavior::RestartWithAppending);
+
+ // When appending, the other output files need special handling before opening
+ if (handler.startingBehavior == StartingBehavior::RestartWithAppending)
{
- if (startingBehavior == StartingBehavior::RestartWithoutAppending)
- {
- std::string suffix = formatString(".part%04d", headerContents.simulation_part + 1);
- add_suffix_to_output_names(fnm, nfile, suffix.c_str());
- }
- logFileGuard = openLogFile(ftp2fn(efLOG, nfile, fnm),
- startingBehavior == StartingBehavior::RestartWithAppending);
+ prepareForAppending(*handler.outputFiles, logFileGuard.get());
}
}
catch (const std::exception & /*ex*/)
}
if (PAR(cr))
{
- gmx_bcast(sizeof(startingBehavior), &startingBehavior, cr);
+ gmx_bcast(sizeof(handler.startingBehavior), &handler.startingBehavior, cr);
}
- return std::make_tuple(startingBehavior, std::move(logFileGuard));
+ return std::make_tuple(handler.startingBehavior, std::move(logFileGuard));
}
} // namespace gmx
biod.pnpi.spb.ru / alexxy / gromacs.git / commitdiff