stormm::stmath::ConjGradSubstrate Struct Reference

Collect pointers needed for conjugate gradient reduction operations, normalizing forces and mixing the results with a separate vector containing some memory of previous iterations. This object re-purposes data in the PhaseSpaceSynthesis object such as the velocities and prior position arrays. Absent from this object is a sense of where each system within the compiled synthesis starts and stops. More...

#include <reduction_abstracts.h>

Public Member Functions
	ConjGradSubstrate (PsSynthesisWriter poly_psw, ReductionBridge *rbg, HybridTargetLevel tier=HybridTargetLevel::HOST)
	The constructor takes a PhaseSpaceSynthesis object and a series of double-precision allocations.
	ConjGradSubstrate (PhaseSpaceSynthesis *poly_ps, ReductionBridge *rbg, HybridTargetLevel tier=HybridTargetLevel::HOST)

Public Attributes
const double	inv_frc_scale
llint *	xfrc
	Forces acting on all particles in the Cartesian X direction.
llint *	yfrc
	Forces acting on all particles in the Cartesian Y direction.
llint *	zfrc
	Forces acting on all particles in the Cartesian Z direction.
int *	xfrc_ovrf
	Overflow in X forces, when using extended precision models.
int *	yfrc_ovrf
	Overflow in Y forces, when using extended precision models.
int *	zfrc_ovrf
	Overflow in Z forces, when using extended precision models.
llint *	xprv
	Prior forces acting on all particles in the Cartesian X direction.
llint *	yprv
	Prior forces acting on all particles in the Cartesian Y direction.
llint *	zprv
	Prior forces acting on all particles in the Cartesian Z direction.
int *	xprv_ovrf
	Prior overflow in X forces, when using extended precision models.
int *	yprv_ovrf
	Prior overflow in Y forces, when using extended precision models.
int *	zprv_ovrf
	Prior overflow in Z forces, when using extended precision models.
llint *	x_cg_temp
	Mixing components for the X-direction conjugate gradient vector.
llint *	y_cg_temp
	Mixing components for the Y-direction conjugate gradient vector.
llint *	z_cg_temp
	Mixing components for the Z-direction conjugate gradient vector.
int *	x_cg_temp_ovrf
	Overflow for x_cg_temp when using extended precision models.
int *	y_cg_temp_ovrf
	Overflow for y_cg_temp when using extended precision models.
int *	z_cg_temp_ovrf
	Overflow for z_cg_temp when using extended precision models.
double *	gg_buffer
	Squared gradient partial sums.
double *	dgg_buffer
	Gradient evolution partial sums.
double *	msum_buffer
	Squared sums of remixed forces on all atoms.

Detailed Description

Collect pointers needed for conjugate gradient reduction operations, normalizing forces and mixing the results with a separate vector containing some memory of previous iterations. This object re-purposes data in the PhaseSpaceSynthesis object such as the velocities and prior position arrays. Absent from this object is a sense of where each system within the compiled synthesis starts and stops.

Constructor & Destructor Documentation

ConjGradSubstrate()

stormm::stmath::ConjGradSubstrate::ConjGradSubstrate	(	PsSynthesisWriter	poly_psw,
		ReductionBridge *	rbg,
		HybridTargetLevel	tier = HybridTargetLevel::HOST )

The constructor takes a PhaseSpaceSynthesis object and a series of double-precision allocations.

Overloaded:

• Accept a pointer to a coordinate synthesis object
• Accept coordinate synthesis abstract (passed by value)

Parameters

poly_psw	Writeable abstract to a coordinate synthesis
poly_ps	Collection of coordinates in fixed-precision representation
rbg	Allocations of double-precision reals to hold transitional sums between gather and scatter kernels
tier	Get data pointers on the host (the customary default) or on the HPC device

Member Data Documentation

inv_frc_scale

const double stormm::stmath::ConjGradSubstrate::inv_frc_scale

Inverse force scaling constant. This value is stored to provide a means for unrolling the fixed-precision scaling when computing squared gradients and gradient evolution quantities, although the double-precision accumulators are still very unlikely to overflow.

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

• src/Math/reduction_abstracts.h
• src/Math/reduction_abstracts.cpp