Description

Checkpoint helper.

The CheckpointHelper is responsible to write checkpoints. In the longer term, it will also be responsible to read checkpoints, but this is not yet implemented.

Writing checkpoints is done just before neighbor-searching (NS) steps, or after the last step. Checkpointing occurs periodically (by default, every 15 minutes), and needs two NS steps to take effect - on the first NS step, the checkpoint helper on master rank signals to all other ranks that checkpointing is about to occur. At the next NS step, the checkpoint is written. On the last step, checkpointing happens immediately before the step (no signalling). To be able to react to last step being signalled, the CheckpointHelper does also implement the ISimulatorElement interface, but does only register a function if the last step has been called. It should be placed on top of the simulator loop.

Checkpointing happens at the end of a simulation step, which gives a straightforward re-entry point at the top of the simulator loop.

Checkpoint writing is done by passing sub-objects of a WriteCheckpointDataHolder object to the clients. Checkpoint reading is done by passing sub-objects of a ReadCheckpointDataHolder object (passed in from runner level) do the clients.

See Also: ReadCheckpointDataHolder; WriteCheckpointDataHolder; CheckpointData

Public Member Functions
	CheckpointHelper (std::vector< std::tuple< std::string, ICheckpointHelperClient * >> &&clients, std::unique_ptr< CheckpointHandler > checkpointHandler, int initStep, TrajectoryElement trajectoryElement, FILE fplog, t_commrec cr, ObservablesHistory observablesHistory, gmx_walltime_accounting walltime_accounting, t_state state_global, bool writeFinalCheckpoint)
	Constructor.

void	run (Step step, Time time)
	Run checkpointing. More...

void	scheduleTask (Step step, Time time, const RegisterRunFunction &registerRunFunction) override
	Register run function for step / time. More...

void	elementSetup () override
	No element setup needed.

void	elementTeardown () override
	No element teardown needed.

Public Member Functions inherited from gmx::ILastStepSignallerClient
virtual	~ILastStepSignallerClient ()=default
	Standard virtual destructor.

Public Member Functions inherited from gmx::ISimulatorElement
virtual	~ISimulatorElement ()=default
	Standard virtual destructor.

Additional Inherited Members

Member Function Documentation

void gmx::CheckpointHelper::run	(	Step	step,
		Time	time
	)

Run checkpointing.

Sets signal and / or performs checkpointing at neighbor searching steps

Parameters

step	The step number
time	The time

void gmx::CheckpointHelper::scheduleTask	(	Step	step,
		Time	time,
		const RegisterRunFunction &	registerRunFunction
	)

overridevirtual

Register run function for step / time.

Performs checkpointing at the last step. This is part of the element call list, as the checkpoint helper need to be able to react to the last step being signalled.

Parameters

step	The step number
time	The time
registerRunFunction	Function allowing to register a run function

Implements gmx::ISimulatorElement.

The documentation for this class was generated from the following files:

src/gromacs/modularsimulator/checkpointhelper.h
src/gromacs/modularsimulator/checkpointhelper.cpp

Description

Public Member Functions

Additional Inherited Members

Member Function Documentation