Description

Infrastructure element responsible for domain decomposition.

This encapsulates the function call to domain decomposition, which is important for performance but outside of the current scope of the modular simulator project. This relies on legacy data structures for the state and the topology.

This element does not implement the ISimulatorElement interface, as the Simulator is calling it explicitly between task queue population steps. This allows elements to be aware of any changes before deciding what functionality they need to run.

Public Member Functions
	DomDecHelper (bool isVerbose, int verbosePrintInterval, StatePropagatorData statePropagatorData, TopologyHolder topologyHolder, FILE fplog, t_commrec cr, const MDLogger &mdlog, Constraints constr, const t_inputrec inputrec, const MDModulesNotifiers &mdModulesNotifiers, MDAtoms mdAtoms, t_nrnb nrnb, gmx_wallcycle wcycle, t_forcerec fr, VirtualSitesHandler vsite, ImdSession imdSession, pull_t *pull_work, std::vector< DomDecCallback > &&domdecCallbacks)
	Constructor.

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

void	setup ()
	The initial domain decomposition partitioning. More...

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

Additional Inherited Members

Member Function Documentation

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

Run domain decomposition.

Does domain decomposition partitioning at neighbor searching steps

Parameters

step	The step number
time	The time

void gmx::DomDecHelper::setup ( )

The initial domain decomposition partitioning.

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

src/gromacs/modularsimulator/domdechelper.h
src/gromacs/modularsimulator/domdechelper.cpp

Description

Public Member Functions

Additional Inherited Members

Member Function Documentation