Open Qmin  0.8.0
GPU-accelerated Q-tensor-based liquid crystal simulations
Public Member Functions | Public Attributes | Protected Member Functions | Protected Attributes | List of all members
energyMinimizerNesterovAG Class Reference

#include <energyMinimizerNesterovAG.h>

Inheritance diagram for energyMinimizerNesterovAG:
Inheritance graph
[legend]
Collaboration diagram for energyMinimizerNesterovAG:
Collaboration graph
[legend]

Public Member Functions

 energyMinimizerNesterovAG ()
 The basic constructor. More...
 
 energyMinimizerNesterovAG (shared_ptr< simpleModel > system)
 The basic constructor that feeds in a target system to minimize. More...
 
virtual void initializeParameters ()
 Sets a bunch of default parameters that do not depend on the number of degrees of freedom. More...
 
virtual void initializeFromModel ()
 by default, set Ndof More...
 
void minimize ()
 Minimize to either the force tolerance or the maximum number of iterations. More...
 
virtual void performUpdate ()
 The "intergate equatios of motion just calls minimize. More...
 
void setNesterovAGParameters (scalar _dt=0.0001, scalar _mu=0.01, scalar fc=1e-12)
 
scalar getMaxForce ()
 Return the maximum force. More...
 
void setForceCutoff (scalar fc)
 Set the force cutoff. More...
 
virtual void integrateEquationOfMotion ()
 
virtual void integrateEOMGPU ()
 
virtual void integrateEOMCPU ()
 
virtual scalar getClassSize ()
 
virtual void Update (int timestep)
 The fundamental function that a controlling Simulation can call. More...
 
void setSimulation (shared_ptr< basicSimulation > _sim)
 set the simulation More...
 
virtual void setModel (shared_ptr< simpleModel > _model)
 virtual function to allow the model to be a derived class More...
 
void setPeriod (int _p)
 set the period More...
 
void setPhase (int _p)
 set the phase More...
 
virtual void spatialSorting ()
 allow for spatial sorting to be called if necessary... More...
 
virtual void setReproducible (bool rep)
 Allow for a reproducibility call to be made. More...
 
virtual void setGPU (bool _useGPU=true)
 Enforce GPU operation. More...
 
int getNdof ()
 Get the number of degrees of freedom of the equation of motion. More...
 
void setNdof (int _n)
 Set the number of degrees of freedom of the equation of motion. More...
 
virtual void setDeltaT (scalar dt)
 allow all updaters to potentially implement an internal time scale More...
 
virtual void setNThreads (int n)
 allow for setting multiple threads More...
 
void setMaximumIterations (int maxIt)
 Set the maximum number of iterations before terminating (or set to -1 to ignore) More...
 
int getCurrentIterations ()
 
int getMaxIterations ()
 
void setCurrentIterations (int newIterations)
 
int getNTotal ()
 communicate the number of non-object sites across ranks More...
 

Public Attributes

bool scheduledMomentum
 
GPUArray< dVec > displacement
 an array of displacements More...
 
shared_ptr< basicSimulation > sim
 A pointer to the governing simulation. More...
 
shared_ptr< simpleModel > model
 A pointer to a simpleModel that the updater acts on. More...
 
vector< scalar > updaterData
 
int iterations
 The number of iterations performed. More...
 

Protected Member Functions

void nesterovStepCPU ()
 
void nesterovStepGPU ()
 

Protected Attributes

scalar mu
 
scalar forceMax
 
scalar forceCutoff
 The cutoff value of the maximum force. More...
 
scalar lambda
 
scalar gamma
 
GPUArray< dVec > alternateSequence
 
GPUArray< scalar > sumReductionIntermediate
 Utility array for simple reductions. More...
 
GPUArray< scalar > sumReductionIntermediate2
 
GPUArray< scalar > sumReductions
 Utility array for simple reductions. More...
 
shared_ptr< kernelTuner > dotProductTuner
 kernel tuner for performance More...
 
shared_ptr< kernelTuner > minimizationTuner
 
int nThreads =1
 number of threads to use More...
 
int Period
 The period of the updater... the updater will work every Period timesteps. More...
 
int Phase
 The phase of the updater... the updater will work every Period timesteps offset by a phase. More...
 
bool useGPU
 whether the updater does its work on the GPU or not More...
 
bool neverGPU
 whether the updater never does work on the GPU More...
 
int Ndof
 some measure of the number of degrees of freedom the equations of motion might need to know about locally More...
 
int nTotal
 the total number of non-object sites across all ranks More...
 
bool reproducible
 whether the RNGs give reproducible results More...
 
scalar deltaT
 The internal time step size. More...
 
int maxIterations
 The maximum number of iterations allowed. More...
 

Constructor & Destructor Documentation

◆ energyMinimizerNesterovAG() [1/2]

energyMinimizerNesterovAG::energyMinimizerNesterovAG ( )
inline

The basic constructor.

References initializeParameters().

◆ energyMinimizerNesterovAG() [2/2]

energyMinimizerNesterovAG::energyMinimizerNesterovAG ( shared_ptr< simpleModel >  system)

The basic constructor that feeds in a target system to minimize.

References initializeFromModel(), initializeParameters(), and updater::setModel().

Member Function Documentation

◆ initializeParameters()

void energyMinimizerNesterovAG::initializeParameters ( )
virtual

Sets a bunch of default parameters that do not depend on the number of degrees of freedom.

Initialize the minimizer with some default parameters. that do not depend on Ndof

References dotProductTuner, forceMax, updater::iterations, lambda, minimizationTuner, GPUArray< T >::resize(), scheduledMomentum, updater::setGPU(), updater::setMaximumIterations(), setNesterovAGParameters(), and sumReductions.

Referenced by energyMinimizerNesterovAG().

◆ initializeFromModel()

void energyMinimizerNesterovAG::initializeFromModel ( )
virtual

by default, set Ndof

Reimplemented from equationOfMotion.

References alternateSequence, updater::model, updater::Ndof, GPUArray< T >::resize(), sumReductionIntermediate, and sumReductionIntermediate2.

Referenced by energyMinimizerNesterovAG(), and minimize().

◆ minimize()

void energyMinimizerNesterovAG::minimize ( )

Minimize to either the force tolerance or the maximum number of iterations.

References forceCutoff, forceMax, gamma, initializeFromModel(), updater::iterations, lambda, updater::maxIterations, updater::model, mu, updater::Ndof, nesterovStepCPU(), nesterovStepGPU(), scalar, scheduledMomentum, updater::sim, and updater::useGPU.

Referenced by performUpdate().

◆ performUpdate()

virtual void energyMinimizerNesterovAG::performUpdate ( )
inlinevirtual

The "intergate equatios of motion just calls minimize.

Reimplemented from equationOfMotion.

References minimize().

◆ setNesterovAGParameters()

void energyMinimizerNesterovAG::setNesterovAGParameters ( scalar  _dt = 0.0001,
scalar  _mu = 0.01,
scalar  fc = 1e-12 
)
inline

References updater::deltaT, mu, and setForceCutoff().

Referenced by initializeParameters().

◆ getMaxForce()

scalar energyMinimizerNesterovAG::getMaxForce ( )
inlinevirtual

Return the maximum force.

Reimplemented from updater.

References forceMax.

◆ setForceCutoff()

void energyMinimizerNesterovAG::setForceCutoff ( scalar  fc)
inline

Set the force cutoff.

References forceCutoff.

Referenced by setNesterovAGParameters().

◆ nesterovStepCPU()

void energyMinimizerNesterovAG::nesterovStepCPU ( )
protected

References alternateSequence, ArrayHandle< T >::data, updater::deltaT, dot(), forceMax, updater::model, mu, updater::Ndof, scalar, and updater::sim.

Referenced by minimize().

◆ nesterovStepGPU()

void energyMinimizerNesterovAG::nesterovStepGPU ( )
protected

References alternateSequence, ArrayHandle< T >::data, updater::deltaT, access_location::device, dotProductTuner, forceMax, gpu_dVec_dot_products(), gpu_nesterovAG_step(), access_location::host, minimizationTuner, updater::model, mu, updater::Ndof, access_mode::overwrite, access_mode::read, access_mode::readwrite, scalar, updater::sim, sumReductionIntermediate, sumReductionIntermediate2, and sumReductions.

Referenced by minimize().

◆ integrateEquationOfMotion()

virtual void equationOfMotion::integrateEquationOfMotion ( )
inlinevirtualinherited

References equationOfMotion::initializeFromModel(), equationOfMotion::integrateEOMCPU(), equationOfMotion::integrateEOMGPU(), updater::model, updater::Ndof, and updater::useGPU.

Referenced by energyMinimizerFIRE::minimize(), and equationOfMotion::performUpdate().

◆ integrateEOMGPU()

virtual void equationOfMotion::integrateEOMGPU ( )
inlinevirtualinherited

Reimplemented in velocityVerlet.

Referenced by equationOfMotion::integrateEquationOfMotion().

◆ integrateEOMCPU()

virtual void equationOfMotion::integrateEOMCPU ( )
inlinevirtualinherited

Reimplemented in velocityVerlet.

Referenced by equationOfMotion::integrateEquationOfMotion().

◆ getClassSize()

virtual scalar equationOfMotion::getClassSize ( )
inlinevirtualinherited

Reimplemented from updater.

Reimplemented in energyMinimizerFIRE, energyMinimizerLoLBFGS, and energyMinimizerGradientDescent.

References equationOfMotion::displacement, updater::getClassSize(), GPUArray< T >::getNumElements(), and scalar.

Referenced by energyMinimizerGradientDescent::getClassSize(), energyMinimizerLoLBFGS::getClassSize(), and energyMinimizerFIRE::getClassSize().

◆ Update()

virtual void updater::Update ( int  timestep)
inlinevirtualinherited

The fundamental function that a controlling Simulation can call.

References updater::performUpdate(), updater::Period, and updater::Phase.

◆ setSimulation()

void updater::setSimulation ( shared_ptr< basicSimulation >  _sim)
inlineinherited

set the simulation

References updater::sim.

◆ setModel()

virtual void updater::setModel ( shared_ptr< simpleModel >  _model)
inlinevirtualinherited

virtual function to allow the model to be a derived class

References updater::initializeFromModel(), and updater::model.

Referenced by energyMinimizerFIRE::energyMinimizerFIRE(), energyMinimizerGradientDescent::energyMinimizerGradientDescent(), energyMinimizerLoLBFGS::energyMinimizerLoLBFGS(), and energyMinimizerNesterovAG().

◆ setPeriod()

void updater::setPeriod ( int  _p)
inlineinherited

set the period

References updater::Period.

◆ setPhase()

void updater::setPhase ( int  _p)
inlineinherited

set the phase

References updater::Phase.

◆ spatialSorting()

virtual void updater::spatialSorting ( )
inlinevirtualinherited

allow for spatial sorting to be called if necessary...

◆ setReproducible()

virtual void updater::setReproducible ( bool  rep)
inlinevirtualinherited

Allow for a reproducibility call to be made.

References updater::reproducible.

◆ setGPU()

virtual void updater::setGPU ( bool  _useGPU = true)
inlinevirtualinherited

Enforce GPU operation.

References updater::useGPU.

Referenced by initializeParameters(), energyMinimizerLoLBFGS::initializeParameters(), energyMinimizerGradientDescent::initializeParameters(), and energyMinimizerFIRE::initializeParameters().

◆ getNdof()

int updater::getNdof ( )
inlineinherited

Get the number of degrees of freedom of the equation of motion.

References updater::Ndof.

◆ setNdof()

void updater::setNdof ( int  _n)
inlineinherited

Set the number of degrees of freedom of the equation of motion.

References updater::Ndof.

◆ setDeltaT()

virtual void updater::setDeltaT ( scalar  dt)
inlinevirtualinherited

allow all updaters to potentially implement an internal time scale

Reimplemented in energyMinimizerFIRE.

References updater::deltaT.

Referenced by energyMinimizerGradientDescent::initializeParameters(), and energyMinimizerGradientDescent::setGradientDescentParameters().

◆ setNThreads()

virtual void updater::setNThreads ( int  n)
inlinevirtualinherited

allow for setting multiple threads

References n, and updater::nThreads.

◆ setMaximumIterations()

void updater::setMaximumIterations ( int  maxIt)
inlineinherited

Set the maximum number of iterations before terminating (or set to -1 to ignore)

References updater::maxIterations.

Referenced by initializeParameters(), energyMinimizerLoLBFGS::initializeParameters(), energyMinimizerGradientDescent::initializeParameters(), and energyMinimizerFIRE::initializeParameters().

◆ getCurrentIterations()

int updater::getCurrentIterations ( )
inlineinherited

References updater::iterations.

◆ getMaxIterations()

int updater::getMaxIterations ( )
inlineinherited

References updater::maxIterations.

◆ setCurrentIterations()

void updater::setCurrentIterations ( int  newIterations)
inlineinherited

References updater::iterations.

◆ getNTotal()

int updater::getNTotal ( )
inherited

communicate the number of non-object sites across ranks

References access_location::host, updater::model, updater::Ndof, updater::nTotal, access_mode::read, updater::sim, and updater::updaterData.

Member Data Documentation

◆ scheduledMomentum

bool energyMinimizerNesterovAG::scheduledMomentum

Referenced by initializeParameters(), and minimize().

◆ mu

scalar energyMinimizerNesterovAG::mu
protected

Referenced by minimize(), nesterovStepCPU(), nesterovStepGPU(), and setNesterovAGParameters().

◆ forceMax

scalar energyMinimizerNesterovAG::forceMax
protected

Referenced by getMaxForce(), initializeParameters(), minimize(), nesterovStepCPU(), and nesterovStepGPU().

◆ forceCutoff

scalar energyMinimizerNesterovAG::forceCutoff
protected

The cutoff value of the maximum force.

Referenced by minimize(), and setForceCutoff().

◆ lambda

scalar energyMinimizerNesterovAG::lambda
protected

Referenced by initializeParameters(), and minimize().

◆ gamma

scalar energyMinimizerNesterovAG::gamma
protected

Referenced by minimize().

◆ alternateSequence

GPUArray<dVec> energyMinimizerNesterovAG::alternateSequence
protected

Referenced by initializeFromModel(), nesterovStepCPU(), and nesterovStepGPU().

◆ sumReductionIntermediate

GPUArray<scalar> energyMinimizerNesterovAG::sumReductionIntermediate
protected

Utility array for simple reductions.

Referenced by initializeFromModel(), and nesterovStepGPU().

◆ sumReductionIntermediate2

GPUArray<scalar> energyMinimizerNesterovAG::sumReductionIntermediate2
protected

Referenced by initializeFromModel(), and nesterovStepGPU().

◆ sumReductions

GPUArray<scalar> energyMinimizerNesterovAG::sumReductions
protected

Utility array for simple reductions.

Referenced by initializeParameters(), and nesterovStepGPU().

◆ dotProductTuner

shared_ptr<kernelTuner> energyMinimizerNesterovAG::dotProductTuner
protected

kernel tuner for performance

Referenced by initializeParameters(), and nesterovStepGPU().

◆ minimizationTuner

shared_ptr<kernelTuner> energyMinimizerNesterovAG::minimizationTuner
protected

Referenced by initializeParameters(), and nesterovStepGPU().

◆ displacement

GPUArray<dVec> equationOfMotion::displacement
inherited

an array of displacements

Referenced by energyMinimizerAdam::adamStepCPU(), energyMinimizerAdam::adamStepGPU(), equationOfMotion::getClassSize(), energyMinimizerAdam::initializeFromModel(), equationOfMotion::initializeFromModel(), energyMinimizerGradientDescent::initializeFromModel(), energyMinimizerFIRE::initializeFromModel(), velocityVerlet::integrateEOMCPU(), and velocityVerlet::integrateEOMGPU().

◆ sim

shared_ptr<basicSimulation> updater::sim
inherited

A pointer to the governing simulation.

Referenced by energyMinimizerAdam::adamStepCPU(), energyMinimizerAdam::adamStepGPU(), energyMinimizerFIRE::fireStepCPU(), energyMinimizerFIRE::fireStepGPU(), updater::getNTotal(), energyMinimizerGradientDescent::gradientDescentCPU(), energyMinimizerGradientDescent::gradientDescentGPU(), velocityVerlet::integrateEOMCPU(), velocityVerlet::integrateEOMGPU(), energyMinimizerLoLBFGS::lineSearchCPU(), energyMinimizerLoLBFGS::LoLBFGSStepCPU(), energyMinimizerLoLBFGS::LoLBFGSStepGPU(), energyMinimizerAdam::minimize(), minimize(), energyMinimizerGradientDescent::minimize(), energyMinimizerFIRE::minimize(), nesterovStepCPU(), nesterovStepGPU(), updater::performUpdate(), and updater::setSimulation().

◆ model

shared_ptr<simpleModel> updater::model
inherited

A pointer to a simpleModel that the updater acts on.

Referenced by energyMinimizerAdam::adamStepCPU(), energyMinimizerAdam::adamStepGPU(), energyMinimizerFIRE::fireStepCPU(), energyMinimizerFIRE::fireStepGPU(), updater::getNTotal(), energyMinimizerGradientDescent::gradientDescentCPU(), energyMinimizerGradientDescent::gradientDescentGPU(), energyMinimizerAdam::initializeFromModel(), initializeFromModel(), energyMinimizerLoLBFGS::initializeFromModel(), equationOfMotion::initializeFromModel(), energyMinimizerGradientDescent::initializeFromModel(), energyMinimizerFIRE::initializeFromModel(), updater::initializeFromModel(), velocityVerlet::integrateEOMCPU(), velocityVerlet::integrateEOMGPU(), equationOfMotion::integrateEquationOfMotion(), energyMinimizerLoLBFGS::lineSearchCPU(), energyMinimizerLoLBFGS::LoLBFGSStepCPU(), energyMinimizerLoLBFGS::LoLBFGSStepGPU(), energyMinimizerAdam::minimize(), minimize(), energyMinimizerLoLBFGS::minimize(), energyMinimizerGradientDescent::minimize(), energyMinimizerFIRE::minimize(), nesterovStepCPU(), nesterovStepGPU(), and updater::setModel().

◆ updaterData

vector<scalar> updater::updaterData
inherited

Referenced by energyMinimizerFIRE::fireStepCPU(), energyMinimizerFIRE::fireStepGPU(), updater::getNTotal(), energyMinimizerGradientDescent::gradientDescentCPU(), energyMinimizerGradientDescent::gradientDescentGPU(), energyMinimizerGradientDescent::initializeParameters(), and energyMinimizerFIRE::initializeParameters().

◆ iterations

int updater::iterations
inherited

The number of iterations performed.

Referenced by energyMinimizerFIRE::fireStepCPU(), energyMinimizerFIRE::fireStepGPU(), updater::getCurrentIterations(), energyMinimizerAdam::initializeFromModel(), initializeParameters(), energyMinimizerLoLBFGS::initializeParameters(), energyMinimizerGradientDescent::initializeParameters(), energyMinimizerFIRE::initializeParameters(), energyMinimizerLoLBFGS::LoLBFGSStepCPU(), energyMinimizerLoLBFGS::LoLBFGSStepGPU(), energyMinimizerAdam::minimize(), minimize(), energyMinimizerLoLBFGS::minimize(), energyMinimizerGradientDescent::minimize(), energyMinimizerFIRE::minimize(), and updater::setCurrentIterations().

◆ nThreads

int updater::nThreads =1
protectedinherited

number of threads to use

Referenced by updater::setNThreads().

◆ Period

int updater::Period
protectedinherited

The period of the updater... the updater will work every Period timesteps.

Referenced by updater::setPeriod(), updater::Update(), and updater::updater().

◆ Phase

int updater::Phase
protectedinherited

The phase of the updater... the updater will work every Period timesteps offset by a phase.

Referenced by updater::setPhase(), updater::Update(), and updater::updater().

◆ useGPU

bool updater::useGPU
protectedinherited

whether the updater does its work on the GPU or not

Referenced by energyMinimizerFIRE::fireStep(), energyMinimizerGradientDescent::gradientDescentStep(), equationOfMotion::integrateEquationOfMotion(), energyMinimizerAdam::minimize(), minimize(), energyMinimizerLoLBFGS::minimize(), updater::setGPU(), and updater::updater().

◆ neverGPU

bool updater::neverGPU
protectedinherited

whether the updater never does work on the GPU

Referenced by equationOfMotion::initializeFromModel(), energyMinimizerGradientDescent::initializeFromModel(), and energyMinimizerFIRE::initializeFromModel().

◆ Ndof

int updater::Ndof
protectedinherited

some measure of the number of degrees of freedom the equations of motion might need to know about locally

Referenced by energyMinimizerAdam::adamStepCPU(), energyMinimizerAdam::adamStepGPU(), energyMinimizerFIRE::fireStepCPU(), energyMinimizerFIRE::fireStepGPU(), updater::getNdof(), updater::getNTotal(), energyMinimizerGradientDescent::gradientDescentCPU(), energyMinimizerGradientDescent::gradientDescentGPU(), energyMinimizerAdam::initializeFromModel(), initializeFromModel(), energyMinimizerLoLBFGS::initializeFromModel(), equationOfMotion::initializeFromModel(), energyMinimizerGradientDescent::initializeFromModel(), energyMinimizerFIRE::initializeFromModel(), updater::initializeFromModel(), energyMinimizerFIRE::initializeParameters(), velocityVerlet::integrateEOMCPU(), velocityVerlet::integrateEOMGPU(), equationOfMotion::integrateEquationOfMotion(), energyMinimizerLoLBFGS::lineSearchCPU(), energyMinimizerLoLBFGS::LoLBFGSStepCPU(), energyMinimizerLoLBFGS::LoLBFGSStepGPU(), energyMinimizerAdam::minimize(), minimize(), energyMinimizerLoLBFGS::minimize(), energyMinimizerGradientDescent::minimize(), energyMinimizerFIRE::minimize(), nesterovStepCPU(), nesterovStepGPU(), and updater::setNdof().

◆ nTotal

int updater::nTotal
protectedinherited

the total number of non-object sites across all ranks

Referenced by energyMinimizerFIRE::fireStepCPU(), energyMinimizerFIRE::fireStepGPU(), updater::getNTotal(), energyMinimizerGradientDescent::gradientDescentCPU(), energyMinimizerGradientDescent::gradientDescentGPU(), and energyMinimizerFIRE::initializeParameters().

◆ reproducible

bool updater::reproducible
protectedinherited

whether the RNGs give reproducible results

Referenced by updater::setReproducible(), and updater::updater().

◆ deltaT

scalar updater::deltaT
protectedinherited

The internal time step size.

Referenced by energyMinimizerAdam::adamStepCPU(), energyMinimizerAdam::adamStepGPU(), energyMinimizerFIRE::fireStepCPU(), energyMinimizerFIRE::fireStepGPU(), energyMinimizerGradientDescent::gradientDescentCPU(), energyMinimizerGradientDescent::gradientDescentGPU(), velocityVerlet::integrateEOMCPU(), velocityVerlet::integrateEOMGPU(), energyMinimizerLoLBFGS::minimize(), energyMinimizerFIRE::minimize(), nesterovStepCPU(), nesterovStepGPU(), energyMinimizerAdam::setAdamParameters(), energyMinimizerFIRE::setDeltaT(), updater::setDeltaT(), energyMinimizerFIRE::setFIREParameters(), energyMinimizerGradientDescent::setGradientDescentParameters(), energyMinimizerLoLBFGS::setLoLBFGSParameters(), and setNesterovAGParameters().

◆ maxIterations

int updater::maxIterations
protectedinherited

The maximum number of iterations allowed.

Referenced by updater::getMaxIterations(), energyMinimizerAdam::minimize(), minimize(), energyMinimizerLoLBFGS::minimize(), and updater::setMaximumIterations().

The documentation for this class was generated from the following files:
Generated on Thu Nov 14 2019 19:31:19 for Open Qmin by   doxygen 1.8.15