gmx::LocalTopologyChecker::Impl Class Reference

Collaboration diagram for gmx::LocalTopologyChecker::Impl:

Description

Data to help check local topology construction.

Partitioning could incorrectly miss a bonded interaction. However, checking for that requires a global communication stage, which does not otherwise happen during partitioning. So, for performance, we do that alongside the first global energy reduction after a new DD is made. These variables handle whether the check happens, its input for this domain, output across all domains, and the expected value it should match.

Public Member Functions
	Impl (const MDLogger &mdlog, const MpiComm &mpiComm, const gmx_domdec_t &dd, const gmx_mtop_t &mtop, DDBondedChecking ddBondedChecking, bool useUpdateGroups)
	Constructor.

Public Attributes
const MDLogger &	mdlog_
	Objects used when reporting that interactions are missing { Logger.
const MpiComm &	mpiComm_
	Communication object for my group.
const gmx_domdec_t &	dd_
	Domain decomposition object.
const gmx_mtop_t &	mtop_
	Global system topology.
const gmx_localtop_t *	localTopology_
	Local topology.
const t_state *	localState_
	Local state, optional.
gmx::ArrayRef< double >	reductionBuffer_
	} More...
gmx::ObservablesReducerBuilder::CallbackToRequireReduction	callbackToRequireReduction_
	Callback used after repartitioning to require reduction of numBondedInteractionsToReduce so that the total number of bonded interactions can be checked.
int	expectedNumGlobalBondedInteractions_
	The expected number of global bonded interactions from the system topology.

Member Data Documentation

gmx::ArrayRef<double> gmx::LocalTopologyChecker::Impl::reductionBuffer_

}

View used for computing the global number of bonded interactions.

Can be written any time, but that is only useful when followed by a call of the callbackToRequireReduction. Useful to read only from the callback that the ObservablesReducer will later make after reduction.

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

• src/gromacs/domdec/localtopologychecker.cpp