gmx::LocalTopologyChecker Class Reference

#include <gromacs/domdec/localtopologychecker.h>

Description

Has responsibility for checking that the local topology distributed across domains describes a total number of bonded interactions that matches the system topology.

This uses the ObservablesReducer framework to check that the count of bonded interactions in the local topology made for each domain sums to the expected value. Because this check is not urgent, the communication that it requires is done at the next opportunity, rather than requiring extra communication. If the check fails, a fatal error stops execution. In principle, if there was a bug, GROMACS might crash in the meantime because of the wrong forces. However as a bug is unlikely we optimize by avoiding creating extra overhead from communication.

Public Member Functions
	LocalTopologyChecker (const MDLogger &mdlog, const MpiComm &mpiComm, const gmx_domdec_t &dd, const gmx_mtop_t &mtop, DDBondedChecking ddBondedChecking, bool useUpdateGroups, ObservablesReducerBuilder *observablesReducerBuilder)
	Constructor. More...
	~LocalTopologyChecker ()
	Destructor.
	LocalTopologyChecker (LocalTopologyChecker &&other) noexcept
	Move constructor.
LocalTopologyChecker &	operator= (LocalTopologyChecker &&other) noexcept
	Move assignment.
void	scheduleCheckOfLocalTopology (const gmx_localtop_t &localTopology, int numBondedInteractionsToReduce, const t_state *localState)
	Set that the local topology should be checked via observables reduction whenever that reduction is required by another module. In case of a single domain a direct assertion is performed instead. More...

Constructor & Destructor Documentation

gmx::LocalTopologyChecker::LocalTopologyChecker	(	const MDLogger &	mdlog,
		const MpiComm &	mpiComm,
		const gmx_domdec_t &	dd,
		const gmx_mtop_t &	mtop,
		DDBondedChecking	ddBondedChecking,
		bool	useUpdateGroups,
		ObservablesReducerBuilder *	observablesReducerBuilder
	)

Constructor.

Parameters

[in]	mdlog	Logger
[in]	mpiComm	Communication object for my group
[in]	dd	Domain decomposition object
[in]	mtop	Global system topology
[in]	ddBondedChecking	Tells for which bonded interactions presence should be checked
[in]	useUpdateGroups	Whether update groups are in use
[in]	observablesReducerBuilder	Handle to builder for ObservablesReducer

Member Function Documentation

void gmx::LocalTopologyChecker::scheduleCheckOfLocalTopology	(	const gmx_localtop_t &	localTopology,
		int	numBondedInteractionsToReduce,
		const t_state *	localState
	)

Set that the local topology should be checked via observables reduction whenever that reduction is required by another module. In case of a single domain a direct assertion is performed instead.

Parameters

[in]	localTopology	The local topology
[in]	numBondedInteractionsToReduce	The number of interactions in localTopology
[in]	localState	The local state, for printing distances, can be nullptr

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

• src/gromacs/domdec/localtopologychecker.h
• src/gromacs/domdec/localtopologychecker.cpp