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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 t_commrec *cr, const gmx_mtop_t &mtop, DDBondedChecking ddBondedChecking, const gmx_localtop_t &localTopology, const t_state &localState, bool useUpdateGroups)
 Constructor.
 

Public Attributes

const MDLoggermdlog_
 Objects used when reporting that interactions are missing { Logger.
 
const t_commrec * cr_
 Communication record.
 
const gmx_mtop_t & mtop_
 Global system topology.
 
const gmx_localtop_tlocalTopology_
 Local topology.
 
const t_statelocalState_
 Local state.
 
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.


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