Open Qmin: energyMinimizerFIRE Class Reference

Implement energy minimization via the FIRE algorithm. More...

#include <energyMinimizerFIRE.h>

Inheritance diagram for energyMinimizerFIRE:

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Collaboration diagram for energyMinimizerFIRE:

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Public Member Functions
	energyMinimizerFIRE ()
	The basic constructor. More...

	energyMinimizerFIRE (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...

void	initializeFromModel ()
	Set a bunch of default initialization parameters (if the State is available to determine the size of vectors) More...

void	setFIREParameters (scalar deltaT, scalar alphaStart, scalar deltaTMax, scalar deltaTInc, scalar deltaTDec, scalar alphaDec, int nMin, scalar forceCutoff, scalar _alphaMin=0.75)
	Set a lot of parameters! More...

void	setForceCutoff (scalar fc)
	Set the force cutoff. More...

void	setDeltaT (scalar dt)
	set the initial value of deltaT More...

void	setAlphaStart (scalar as)
	set the initial value of alpha and alphaStart More...

void	setDeltaTMax (scalar tmax)
	Set the maximum deltaT. More...

void	setDeltaTInc (scalar dti)
	Set the fraction by which delta increments. More...

void	setDeltaTDec (scalar dtc)
	Set the fraction by which delta decrements. More...

void	setAlphaDec (scalar ad)
	Set the fraction by which alpha decrements. More...

void	setNMin (int nm)
	Set the number of consecutive steps P must be non-negative before increasing delatT. More...

void	fireStep ()
	an interface to call either the CPU or GPU FIRE algorithm More...

void	fireStepCPU ()
	Perform a velocity Verlet step on the CPU. More...

void	fireStepGPU ()
	Perform a velocity Verlet step on the GPU. 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...

virtual scalar	getMaxForce ()
	Return the maximum force. More...

virtual scalar	getClassSize ()

virtual void	integrateEOMGPU ()

virtual void	integrateEOMCPU ()

virtual void	integrateEquationOfMotion ()

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	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
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 Attributes
scalar	forceMax
	sqrt(force.force) / N_{dof} More...

scalar	forceCutoff
	The cutoff value of the maximum force. More...

int	NMin
	The numer of consecutive time steps the power must be positive before increasing deltaT. More...

int	NSinceNegativePower
	The numer of consecutive time since the power has be negative. More...

scalar	deltaTMin
	The minimum time step size. More...

scalar	deltaTMax
	The maximum time step size. More...

scalar	deltaTInc
	The fraction by which deltaT can get bigger. More...

scalar	deltaTDec
	The fraction by which deltaT can get smaller. More...

scalar	Power
	The internal value of the "power". More...

scalar	alpha
	The alpha parameter of the minimization routine. More...

scalar	alphaStart
	The initial value of the alpha parameter. More...

scalar	alphaDec
	The fraction by which alpha can decrease. More...

scalar	alphaMin
	The smallest value of alpha. More...

scalar	scaling
	a multiplicative factor More...

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...

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...

Detailed Description

Implement energy minimization via the FIRE algorithm.

This class uses the "FIRE" algorithm to perform an energy minimization. The class is in the same framework as the simpleEquationOfMotion class, so it is called by calling performTimestep on a Simulation object that has been given the FIRE minimizer and the configuration to minimize. Each timestep, though, is a complete minimization (i.e. will run for the maximum number of iterations, or until a target tolerance has been acheived, or whatever stopping condition the user sets.

Constructor & Destructor Documentation

◆ energyMinimizerFIRE() [1/2]

energyMinimizerFIRE::energyMinimizerFIRE ( )

inline

The basic constructor.

References initializeParameters().

◆ energyMinimizerFIRE() [2/2]

energyMinimizerFIRE::energyMinimizerFIRE ( shared_ptr< simpleModel > system )

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

Initialize the minimizer with a reference to a target system, set a bunch of default parameters. Of note, the current default is CPU operation

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

Member Function Documentation

◆ initializeParameters()

void energyMinimizerFIRE::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 alphaMin, dotProductTuner, forceMax, updater::iterations, updater::Ndof, NSinceNegativePower, updater::nTotal, Power, setAlphaDec(), setAlphaStart(), setDeltaT(), setDeltaTDec(), setDeltaTInc(), setDeltaTMax(), setForceCutoff(), updater::setGPU(), updater::setMaximumIterations(), setNMin(), and updater::updaterData.

Referenced by energyMinimizerFIRE().

◆ initializeFromModel()

void energyMinimizerFIRE::initializeFromModel ( )

virtual

Set a bunch of default initialization parameters (if the State is available to determine the size of vectors)

Initialize the minimizer with some default parameters.

Precondition: requires a Simple2DModel (to set N correctly) to be already known

Reimplemented from equationOfMotion.

References equationOfMotion::displacement, updater::model, updater::Ndof, updater::neverGPU, GPUArray< T >::noGPU, GPUArray< T >::resize(), sumReductionIntermediate, sumReductionIntermediate2, and sumReductions.

Referenced by energyMinimizerFIRE(), and minimize().

◆ setFIREParameters()

void energyMinimizerFIRE::setFIREParameters	(	scalar	deltaT,
		scalar	alphaStart,
		scalar	deltaTMax,
		scalar	deltaTInc,
		scalar	deltaTDec,
		scalar	alphaDec,
		int	nMin,
		scalar	forceCutoff,
		scalar	_alphaMin = `0.75`
	)

Set a lot of parameters!

References alphaDec, alphaMin, alphaStart, updater::deltaT, deltaTDec, deltaTInc, deltaTMax, forceCutoff, setAlphaDec(), setAlphaStart(), setDeltaT(), setDeltaTDec(), setDeltaTInc(), setDeltaTMax(), setForceCutoff(), and setNMin().

◆ setForceCutoff()

void energyMinimizerFIRE::setForceCutoff ( scalar fc )

inline

Set the force cutoff.

References forceCutoff.

Referenced by initializeParameters(), and setFIREParameters().

◆ setDeltaT()

void energyMinimizerFIRE::setDeltaT ( scalar dt )

inlinevirtual

set the initial value of deltaT

Reimplemented from updater.

References updater::deltaT, and deltaTMin.

Referenced by initializeParameters(), and setFIREParameters().

◆ setAlphaStart()

void energyMinimizerFIRE::setAlphaStart ( scalar as )

inline

set the initial value of alpha and alphaStart

References alpha, and alphaStart.

Referenced by initializeParameters(), and setFIREParameters().

◆ setDeltaTMax()

void energyMinimizerFIRE::setDeltaTMax ( scalar tmax )

inline

Set the maximum deltaT.

References deltaTMax.

Referenced by initializeParameters(), and setFIREParameters().

◆ setDeltaTInc()

void energyMinimizerFIRE::setDeltaTInc ( scalar dti )

inline

Set the fraction by which delta increments.

References deltaTInc.

Referenced by initializeParameters(), and setFIREParameters().

◆ setDeltaTDec()

void energyMinimizerFIRE::setDeltaTDec ( scalar dtc )

inline

Set the fraction by which delta decrements.

References deltaTDec.

Referenced by initializeParameters(), and setFIREParameters().

◆ setAlphaDec()

void energyMinimizerFIRE::setAlphaDec ( scalar ad )

inline

Set the fraction by which alpha decrements.

References alphaDec.

Referenced by initializeParameters(), and setFIREParameters().

◆ setNMin()

void energyMinimizerFIRE::setNMin ( int nm )

inline

Set the number of consecutive steps P must be non-negative before increasing delatT.

References NMin.

Referenced by initializeParameters(), and setFIREParameters().

◆ fireStep()

void energyMinimizerFIRE::fireStep ( )

an interface to call either the CPU or GPU FIRE algorithm

Call the correct FIRE step routine

References fireStepCPU(), fireStepGPU(), and updater::useGPU.

Referenced by minimize().

◆ fireStepCPU()

void energyMinimizerFIRE::fireStepCPU ( )

Perform a velocity Verlet step on the CPU.

Perform a FIRE minimization step on the CPU

References alpha, alphaDec, alphaMin, alphaStart, ArrayHandle< T >::data, updater::deltaT, deltaTDec, deltaTInc, deltaTMax, deltaTMin, dot(), forceMax, access_location::host, updater::iterations, make_dVec(), updater::model, updater::Ndof, NMin, NSinceNegativePower, updater::nTotal, Power, access_mode::read, scalar, scaling, updater::sim, and updater::updaterData.

Referenced by fireStep().

◆ fireStepGPU()

void energyMinimizerFIRE::fireStepGPU ( )

Perform a velocity Verlet step on the GPU.

Perform a FIRE minimization step on the GPU

References alpha, alphaDec, alphaMin, alphaStart, updater::deltaT, deltaTDec, deltaTInc, deltaTMax, deltaTMin, access_location::device, forceMax, gpu_gpuarray_dVec_dot_products(), gpu_set_array(), gpu_update_velocity_FIRE(), updater::iterations, updater::model, updater::Ndof, NMin, NSinceNegativePower, updater::nTotal, access_mode::overwrite, Power, access_mode::read, access_mode::readwrite, scalar, scaling, updater::sim, sumReductionIntermediate, sumReductionIntermediate2, and updater::updaterData.

Referenced by fireStep().

◆ minimize()

void energyMinimizerFIRE::minimize ( )

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

Perform a FIRE minimization step on the CPU...attempts to get attain: (1/N)\sum_i|f_i|^2 < forceCutoff

References alpha, updater::deltaT, fireStep(), forceCutoff, forceMax, initializeFromModel(), equationOfMotion::integrateEquationOfMotion(), updater::iterations, updater::model, updater::Ndof, Power, scaling, and updater::sim.

Referenced by performUpdate().

◆ performUpdate()

virtual void energyMinimizerFIRE::performUpdate ( )

inlinevirtual

The "intergate equatios of motion just calls minimize.

Reimplemented from equationOfMotion.

References minimize().

◆ getMaxForce()

virtual scalar energyMinimizerFIRE::getMaxForce ( )

inlinevirtual

Return the maximum force.

Reimplemented from updater.

References forceMax.

◆ getClassSize()

virtual scalar energyMinimizerFIRE::getClassSize ( )

inlinevirtual

Reimplemented from equationOfMotion.

References equationOfMotion::getClassSize(), GPUArray< T >::getNumElements(), scalar, sumReductionIntermediate, sumReductionIntermediate2, and sumReductions.

◆ integrateEOMGPU()

void velocityVerlet::integrateEOMGPU ( )

virtualinherited

Reimplemented from equationOfMotion.

References ArrayHandle< T >::data, updater::deltaT, access_location::device, equationOfMotion::displacement, gpu_displacement_velocity_verlet(), gpu_update_velocity(), updater::model, updater::Ndof, access_mode::overwrite, access_mode::read, access_mode::readwrite, and updater::sim.

◆ integrateEOMCPU()

void velocityVerlet::integrateEOMCPU ( )

virtualinherited

Reimplemented from equationOfMotion.

References ArrayHandle< T >::data, updater::deltaT, equationOfMotion::displacement, updater::model, updater::Ndof, and updater::sim.

◆ integrateEquationOfMotion()

virtual void equationOfMotion::integrateEquationOfMotion ( )

inlinevirtualinherited

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

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

◆ 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(), energyMinimizerGradientDescent::energyMinimizerGradientDescent(), energyMinimizerLoLBFGS::energyMinimizerLoLBFGS(), and energyMinimizerNesterovAG::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 energyMinimizerNesterovAG::initializeParameters(), energyMinimizerLoLBFGS::initializeParameters(), energyMinimizerGradientDescent::initializeParameters(), and 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.

◆ 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 energyMinimizerNesterovAG::initializeParameters(), energyMinimizerLoLBFGS::initializeParameters(), energyMinimizerGradientDescent::initializeParameters(), and 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

◆ forceMax

scalar energyMinimizerFIRE::forceMax

protected

sqrt(force.force) / N_{dof}

Referenced by fireStepCPU(), fireStepGPU(), getMaxForce(), initializeParameters(), and minimize().

◆ forceCutoff

scalar energyMinimizerFIRE::forceCutoff

protected

The cutoff value of the maximum force.

Referenced by minimize(), setFIREParameters(), and setForceCutoff().

◆ NMin

int energyMinimizerFIRE::NMin

protected

The numer of consecutive time steps the power must be positive before increasing deltaT.

Referenced by fireStepCPU(), fireStepGPU(), and setNMin().

◆ NSinceNegativePower

int energyMinimizerFIRE::NSinceNegativePower

protected

The numer of consecutive time since the power has be negative.

Referenced by fireStepCPU(), fireStepGPU(), and initializeParameters().

◆ deltaTMin

scalar energyMinimizerFIRE::deltaTMin

protected

The minimum time step size.

Referenced by fireStepCPU(), fireStepGPU(), and setDeltaT().

◆ deltaTMax

scalar energyMinimizerFIRE::deltaTMax

protected

The maximum time step size.

Referenced by fireStepCPU(), fireStepGPU(), setDeltaTMax(), and setFIREParameters().

◆ deltaTInc

scalar energyMinimizerFIRE::deltaTInc

protected

The fraction by which deltaT can get bigger.

Referenced by fireStepCPU(), fireStepGPU(), setDeltaTInc(), and setFIREParameters().

◆ deltaTDec

scalar energyMinimizerFIRE::deltaTDec

protected

The fraction by which deltaT can get smaller.

Referenced by fireStepCPU(), fireStepGPU(), setDeltaTDec(), and setFIREParameters().

◆ Power

scalar energyMinimizerFIRE::Power

protected

The internal value of the "power".

Referenced by fireStepCPU(), fireStepGPU(), initializeParameters(), and minimize().

◆ alpha

scalar energyMinimizerFIRE::alpha

protected

The alpha parameter of the minimization routine.

Referenced by fireStepCPU(), fireStepGPU(), minimize(), and setAlphaStart().

◆ alphaStart

scalar energyMinimizerFIRE::alphaStart

protected

The initial value of the alpha parameter.

Referenced by fireStepCPU(), fireStepGPU(), setAlphaStart(), and setFIREParameters().

◆ alphaDec

scalar energyMinimizerFIRE::alphaDec

protected

The fraction by which alpha can decrease.

Referenced by fireStepCPU(), fireStepGPU(), setAlphaDec(), and setFIREParameters().

◆ alphaMin

scalar energyMinimizerFIRE::alphaMin

protected

The smallest value of alpha.

Referenced by fireStepCPU(), fireStepGPU(), initializeParameters(), and setFIREParameters().

◆ scaling

scalar energyMinimizerFIRE::scaling

protected

a multiplicative factor

Referenced by fireStepCPU(), fireStepGPU(), and minimize().

◆ sumReductionIntermediate

GPUArray<scalar> energyMinimizerFIRE::sumReductionIntermediate

protected

Utility array for simple reductions.

Referenced by fireStepGPU(), getClassSize(), and initializeFromModel().

◆ sumReductionIntermediate2

GPUArray<scalar> energyMinimizerFIRE::sumReductionIntermediate2

protected

Referenced by fireStepGPU(), getClassSize(), and initializeFromModel().

◆ sumReductions

GPUArray<scalar> energyMinimizerFIRE::sumReductions

protected

Utility array for simple reductions.

Referenced by getClassSize(), and initializeFromModel().

◆ dotProductTuner

shared_ptr<kernelTuner> energyMinimizerFIRE::dotProductTuner

protected

kernel tuner for performance

Referenced by initializeParameters().

◆ displacement

GPUArray<dVec> equationOfMotion::displacement

inherited

an array of displacements

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

◆ sim

shared_ptr<basicSimulation> updater::sim

inherited

◆ model

shared_ptr<simpleModel> updater::model

inherited

A pointer to a simpleModel that the updater acts on.

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

◆ updaterData

vector<scalar> updater::updaterData

inherited

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

◆ iterations

int updater::iterations

inherited

The number of iterations performed.

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

◆ nTotal

int updater::nTotal

protectedinherited

the total number of non-object sites across all ranks

◆ 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(), fireStepCPU(), fireStepGPU(), energyMinimizerGradientDescent::gradientDescentCPU(), energyMinimizerGradientDescent::gradientDescentGPU(), velocityVerlet::integrateEOMCPU(), velocityVerlet::integrateEOMGPU(), energyMinimizerLoLBFGS::minimize(), minimize(), energyMinimizerNesterovAG::nesterovStepCPU(), energyMinimizerNesterovAG::nesterovStepGPU(), energyMinimizerAdam::setAdamParameters(), setDeltaT(), updater::setDeltaT(), setFIREParameters(), energyMinimizerGradientDescent::setGradientDescentParameters(), energyMinimizerLoLBFGS::setLoLBFGSParameters(), and energyMinimizerNesterovAG::setNesterovAGParameters().

◆ maxIterations

int updater::maxIterations

protectedinherited

The maximum number of iterations allowed.

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

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

Public Member Functions

Public Attributes

Protected Attributes

Detailed Description

Constructor & Destructor Documentation

◆ energyMinimizerFIRE() [1/2]

◆ energyMinimizerFIRE() [2/2]

Member Function Documentation

◆ initializeParameters()

◆ initializeFromModel()

◆ setFIREParameters()

◆ setForceCutoff()

◆ setDeltaT()

◆ setAlphaStart()

◆ setDeltaTMax()

◆ setDeltaTInc()

◆ setDeltaTDec()

◆ setAlphaDec()

◆ setNMin()

◆ fireStep()

◆ fireStepCPU()

◆ fireStepGPU()

◆ minimize()

◆ performUpdate()

◆ getMaxForce()

◆ getClassSize()

◆ integrateEOMGPU()

◆ integrateEOMCPU()

◆ integrateEquationOfMotion()

◆ Update()

◆ setSimulation()

◆ setModel()

◆ setPeriod()

◆ setPhase()

◆ spatialSorting()

◆ setReproducible()

◆ setGPU()

◆ getNdof()

◆ setNdof()

◆ setNThreads()

◆ setMaximumIterations()

◆ getCurrentIterations()

◆ getMaxIterations()

◆ setCurrentIterations()

◆ getNTotal()

Member Data Documentation

◆ forceMax

◆ forceCutoff

◆ NMin

◆ NSinceNegativePower

◆ deltaTMin

◆ deltaTMax

◆ deltaTInc

◆ deltaTDec

◆ Power

◆ alpha

◆ alphaStart

◆ alphaDec

◆ alphaMin

◆ scaling

◆ sumReductionIntermediate

◆ sumReductionIntermediate2

◆ sumReductions

◆ dotProductTuner

◆ displacement

◆ sim

◆ model

◆ updaterData

◆ iterations

◆ nThreads

◆ Period

◆ Phase

◆ useGPU

◆ neverGPU

◆ Ndof

◆ nTotal

◆ reproducible

◆ deltaT

◆ maxIterations