coupling::services::MultiMDCellService< LinkedCell, dim > Class Template Reference

#include <MultiMDCellService.h>

Collaboration diagram for coupling::services::MultiMDCellService< LinkedCell, dim >:

Public Member Functions
	MultiMDCellService (std::vector< coupling::interface::MDSolverInterface< LinkedCell, dim > * > mdSolverInterfaces, coupling::interface::MacroscopicSolverInterface< dim > *macroscopicSolverInterface, simplemd::configurations::MolecularDynamicsConfiguration &mdConfiguration, coupling::configurations::MaMiCoConfiguration< dim > &mamicoConfiguration, const char *filterPipelineConfiguration, tarch::utils::MultiMDService< dim > &multiMDService, int tws=0)
coupling::services::CouplingCellService< dim > &	getCouplingCellService (unsigned int localIndex)
void	plotEveryMacroscopicTimestepforCouplingCellService (unsigned int localIndex, int cycle)
void	plotEveryMacroscopicTimestep (int cycle)
void	computeAndStoreTemperature (double temp)
void	sendFromMacro2MD (const coupling::datastructures::FlexibleCellContainer< dim > &macro2mdCouplingCellContainer)
void	bcastFromMacro2MD (const std::vector< coupling::datastructures::CouplingCell< dim > * > &couplingCellsFromMacroscopicSolver, const I00 *const indices)
void	sumUpCouplingCellsFromMamico ()
double	reduceFromMD2Macro (const std::vector< coupling::datastructures::CouplingCell< dim > * > &couplingCellsFromMacroscopicSolver, const I00 *const indices)
double	sendFromMD2Macro (const coupling::datastructures::FlexibleCellContainer< dim > &md2macroCouplingCells)
void	preprocessingForMD2Macro (const coupling::datastructures::FlexibleCellContainer< dim > &cells)
unsigned int	rmMDSimulation (coupling::InstanceHandling< LinkedCell, dim > &instanceHandling, const unsigned int &index)
void	removeSimulationBlock ()
void	addSimulationBlock ()
unsigned int	addMDSimulation (coupling::InstanceHandling< LinkedCell, dim > &instanceHandling, coupling::interface::MacroscopicSolverInterface< dim > *macroscopicSolverInterface, const unsigned int &slot)
unsigned int	getLocalNumberOfMDSimulations () const
void	finishCycle (const unsigned int &cycle, coupling::InstanceHandling< LinkedCell, dim > &instanceHandling)
void	writeCheckpoint (const unsigned int &cycle, const coupling::InstanceHandling< LinkedCell, dim > &instanceHandling) const
void	constructFilterPipelines ()

Private Member Functions
unsigned int	computeTopologyOffset () const
unsigned int	computeScalarNumberProcesses () const
coupling::services::CouplingCellService< dim > *	createCouplingCellServiceDummy (unsigned int ID, coupling::interface::MacroscopicSolverInterface< dim > *macroscopicSolverInterface, simplemd::configurations::MolecularDynamicsConfiguration &mdConfiguration, tarch::utils::MultiMDService< dim > &multiMDService, coupling::configurations::MaMiCoConfiguration< dim > &mamicoConfiguration, unsigned int topologyOffset) const

Private Attributes
unsigned int	_localNumberMDSimulations
unsigned int	_totalNumberMDSimulations
coupling::services::CouplingCellService< dim > **	_couplingCellServices
tarch::utils::MultiMDService< dim > &	_multiMDService
unsigned int	_topologyOffset
const int	_tws
const unsigned int	_intNumberProcesses
coupling::datastructures::FlexibleCellContainer< dim >	_couplingCells
coupling::datastructures::FlexibleCellContainer< dim >	_sumCouplingCells
simplemd::configurations::MolecularDynamicsConfiguration &	_mdConfiguration
coupling::configurations::MaMiCoConfiguration< dim > &	_mamicoConfiguration
const std::string	_filterPipelineConfiguration
coupling::interface::MacroscopicSolverInterface< dim > *	_macroscopicSolverInterface
unsigned int	_blockOffset
std::vector< bool >	_listActiveMDSimulations
unsigned int	_nextFreeBlock
std::vector< int >	_warmupPhase
coupling::filtering::FilterPipeline< I14, dim > *	_postMultiInstanceFilterPipeline
coupling::sendrecv::FromMD2Macro< coupling::datastructures::CouplingCell< dim >, dim >	_fromMD2Macro

Detailed Description

template<class LinkedCell, unsigned int dim>
class coupling::services::MultiMDCellService< LinkedCell, dim >

service to couple various MD simulations to a single instance of a macroscopic solver. We currently consider only one layout: global ranks are linearly split into blocks of size numberProcesses. Each block may run several MD simulations. Each of these simulations has one mdSolverInterface (handed over in the constructor as vector).

Author

Philipp Neumann

Member Function Documentation

addMDSimulation()

template<class LinkedCell, unsigned int dim>

unsigned int coupling::services::MultiMDCellService< LinkedCell, dim >::addMDSimulation ( coupling::InstanceHandling< LinkedCell, dim > & instanceHandling, coupling::interface::MacroscopicSolverInterface< dim > * macroscopicSolverInterface, const unsigned int & slot )

inline

Adds CouplingCellService at appropriate slot

Returns

true if this process needs another md simulation initialized false otherwise

addSimulationBlock()

template<class LinkedCell, unsigned int dim>

void coupling::services::MultiMDCellService< LinkedCell, dim >::addSimulationBlock ( )

inline

In order to make space for new simulation slots We need to add one slot to the local coupling cell service implementations and also one slot per macroOnly cell service. As the topologyOffset per MacroOnly cell service changes, we re-initialize these as well.

bcastFromMacro2MD()

template<class LinkedCell, unsigned int dim>

void coupling::services::MultiMDCellService< LinkedCell, dim >::bcastFromMacro2MD ( const std::vector< coupling::datastructures::CouplingCell< dim > * > & couplingCellsFromMacroscopicSolver, const I00 *const indices )

inline

broadcasts data from macroscopic solver to all MD simulations

getCouplingCellService()

template<class LinkedCell, unsigned int dim>

coupling::services::CouplingCellService< dim > & coupling::services::MultiMDCellService< LinkedCell, dim >::getCouplingCellService ( unsigned int localIndex )

inline

get access to coupling cell services. This is required potentially by each MD simulation to incorporate cell-local thermostat, mass and momentum transfer

plotEveryMacroscopicTimestepforCouplingCellService()

template<class LinkedCell, unsigned int dim>

void coupling::services::MultiMDCellService< LinkedCell, dim >::plotEveryMacroscopicTimestepforCouplingCellService ( unsigned int localIndex, int cycle )

inline

Forward Plotting to coupling cell services if not NULL!

preprocessingForMD2Macro()

template<class LinkedCell, unsigned int dim>

void coupling::services::MultiMDCellService< LinkedCell, dim >::preprocessingForMD2Macro ( const coupling::datastructures::FlexibleCellContainer< dim > & cells )

inline

preprocessing operations for reducing data from MD instances to macro

reduceFromMD2Macro()

template<class LinkedCell, unsigned int dim>

double coupling::services::MultiMDCellService< LinkedCell, dim >::reduceFromMD2Macro ( const std::vector< coupling::datastructures::CouplingCell< dim > * > & couplingCellsFromMacroscopicSolver, const I00 *const indices )

inline

reduce data from MD simulations, averages over them (only macroscopic mass/momentum is considered) and writes the result back into couplingCellsFromMacroscopicSolver.

Returns

The runtime of filtering related code in usec.

removeSimulationBlock()

template<class LinkedCell, unsigned int dim>

void coupling::services::MultiMDCellService< LinkedCell, dim >::removeSimulationBlock ( )

inline

In case there is exactly one free slot available per local comm, remove one slot per comm (that is, one block of simulations)

rmMDSimulation()

template<class LinkedCell, unsigned int dim>

unsigned int coupling::services::MultiMDCellService< LinkedCell, dim >::rmMDSimulation ( coupling::InstanceHandling< LinkedCell, dim > & instanceHandling, const unsigned int & index )

inline

removes the last simulation which has been added.

sendFromMacro2MD()

template<class LinkedCell, unsigned int dim>

void coupling::services::MultiMDCellService< LinkedCell, dim >::sendFromMacro2MD ( const coupling::datastructures::FlexibleCellContainer< dim > & macro2mdCouplingCellContainer )

inline

send data from macroscopic solver to all MD simulations

sendFromMD2Macro()

template<class LinkedCell, unsigned int dim>

double coupling::services::MultiMDCellService< LinkedCell, dim >::sendFromMD2Macro ( const coupling::datastructures::FlexibleCellContainer< dim > & md2macroCouplingCells )

inline

collects data from MD simulations, averages over them (only macroscopic mass/momentum is considered) and writes the result back into couplingCellsFromMacroscopicSolver.

sumUpCouplingCellsFromMamico()

template<class LinkedCell, unsigned int dim>

void coupling::services::MultiMDCellService< LinkedCell, dim >::sumUpCouplingCellsFromMamico ( )

inline

Creates the sum over all instances' coupling cells, in order to reduce the amount of communication needed.

Member Data Documentation

_couplingCellServices

template<class LinkedCell, unsigned int dim>

coupling::services::CouplingCellService<dim>** coupling::services::MultiMDCellService< LinkedCell, dim >::_couplingCellServices

private

total number of MD simulations

_mdConfiguration

template<class LinkedCell, unsigned int dim>

simplemd::configurations::MolecularDynamicsConfiguration& coupling::services::MultiMDCellService< LinkedCell, dim >::_mdConfiguration

private

used to reduce all local coupling cells before sending from md 2 macro

_multiMDService

template<class LinkedCell, unsigned int dim>

tarch::utils::MultiMDService<dim>& coupling::services::MultiMDCellService< LinkedCell, dim >::_multiMDService

private

pointers of CouplingCellService type, one for each MD simulation

_nextFreeBlock

template<class LinkedCell, unsigned int dim>

unsigned int coupling::services::MultiMDCellService< LinkedCell, dim >::_nextFreeBlock

private

One entry per (in-)active md simulation, totals to _totalNumberMDSimulations

_postMultiInstanceFilterPipeline

template<class LinkedCell, unsigned int dim>

coupling::filtering::FilterPipeline<I14, dim>* coupling::services::MultiMDCellService< LinkedCell, dim >::_postMultiInstanceFilterPipeline

private

Counts the number of remaining warmup cycles after this simulation has been added. This is only relevent for simulations added during the simulation.

_sumCouplingCells

template<class LinkedCell, unsigned int dim>

coupling::datastructures::FlexibleCellContainer<dim> coupling::services::MultiMDCellService< LinkedCell, dim >::_sumCouplingCells

private

used to store in MD data in sendFromMD2Macro

_totalNumberMDSimulations

template<class LinkedCell, unsigned int dim>

unsigned int coupling::services::MultiMDCellService< LinkedCell, dim >::_totalNumberMDSimulations

private

number of MD simulations run on the current rank. This can differ for different blocks, i.e. different topologyOffset values.

_tws

template<class LinkedCell, unsigned int dim>

const int coupling::services::MultiMDCellService< LinkedCell, dim >::_tws

private

topology offset

_warmupPhase

template<class LinkedCell, unsigned int dim>

std::vector<int> coupling::services::MultiMDCellService< LinkedCell, dim >::_warmupPhase

private

Points to the next block, to which a simulation should be added.

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

• coupling/services/MultiMDCellService.h