ReductionMgr.h File Reference

#include "charm++.h"
#include "main.h"
#include "NamdTypes.h"
#include "BOCgroup.h"
#include "ProcessorPrivate.h"
#include <atomic>

Go to the source code of this file.

Classes
class	ReductionSetData
class	ReductionSet
class	ReductionMgr
class	SubmitReduction
class	RequireReduction
class	ReductionValue
class	NodeReduction

Macros
#define	VECTOR(A)   A ## _X, A ## _Y, A ## _Z
#define	TENSOR(A)
#define	ADD_VECTOR(R, RL, D, DL)
#define	ADD_VECTOR_OBJECT(R, RL, D)
#define	ADD_TENSOR(R, RL, D, DL)
#define	ADD_TENSOR_OBJECT(R, RL, D)
#define	GET_VECTOR(O, R, A)
#define	GET_TENSOR(O, R, A)
#define	REDUCTION_MAX_CHILDREN   4

Enumerations
enum	ReductionTag {   REDUCTION_ANGLE_ENERGY, REDUCTION_BOND_ENERGY, REDUCTION_BONDED_ENERGY_F, REDUCTION_BONDED_ENERGY_TI_1,   REDUCTION_BONDED_ENERGY_TI_2, REDUCTION_DIHEDRAL_ENERGY, REDUCTION_ELECT_ENERGY, REDUCTION_ELECT_ENERGY_F,   REDUCTION_ELECT_ENERGY_TI_1, REDUCTION_ELECT_ENERGY_TI_2, REDUCTION_ELECT_ENERGY_SLOW, REDUCTION_ELECT_ENERGY_SLOW_F,   REDUCTION_ELECT_ENERGY_SLOW_TI_1, REDUCTION_ELECT_ENERGY_SLOW_TI_2, REDUCTION_ELECT_ENERGY_PME_TI_1, REDUCTION_ELECT_ENERGY_PME_TI_2,   REDUCTION_IMPROPER_ENERGY, REDUCTION_CROSSTERM_ENERGY, REDUCTION_HALFSTEP_KINETIC_ENERGY, REDUCTION_CENTERED_KINETIC_ENERGY,   REDUCTION_INT_HALFSTEP_KINETIC_ENERGY, REDUCTION_INT_CENTERED_KINETIC_ENERGY, REDUCTION_DRUDECOM_CENTERED_KINETIC_ENERGY, REDUCTION_DRUDEBOND_CENTERED_KINETIC_ENERGY,   REDUCTION_LJ_ENERGY, REDUCTION_LJ_ENERGY_F, REDUCTION_LJ_ENERGY_F_LEFT, REDUCTION_LJ_ENERGY_TI_1,   REDUCTION_LJ_ENERGY_TI_2, REDUCTION_BC_ENERGY, REDUCTION_MISC_ENERGY, REDUCTION_GRO_LJ_ENERGY,   REDUCTION_GRO_GAUSS_ENERGY, REDUCTION_GO_NATIVE_ENERGY, REDUCTION_GO_NONNATIVE_ENERGY, TENSOR =(REDUCTION_VIRIAL_NORMAL),   TENSOR =(REDUCTION_VIRIAL_NORMAL), TENSOR =(REDUCTION_VIRIAL_NORMAL), TENSOR =(REDUCTION_VIRIAL_NORMAL), TENSOR =(REDUCTION_VIRIAL_NORMAL),   TENSOR =(REDUCTION_VIRIAL_NORMAL), TENSOR =(REDUCTION_VIRIAL_NORMAL), VECTOR =(REDUCTION_EXT_FORCE_NORMAL), VECTOR =(REDUCTION_EXT_FORCE_NORMAL),   VECTOR =(REDUCTION_EXT_FORCE_NORMAL), VECTOR =(REDUCTION_EXT_FORCE_NORMAL), TENSOR =(REDUCTION_VIRIAL_NORMAL), VECTOR =(REDUCTION_EXT_FORCE_NORMAL),   VECTOR =(REDUCTION_EXT_FORCE_NORMAL), REDUCTION_MOMENTUM_MASS, REDUCTION_MIN_F_DOT_F, REDUCTION_MIN_F_DOT_V,   REDUCTION_MIN_V_DOT_V, REDUCTION_MIN_HUGE_COUNT, VECTOR =(REDUCTION_EXT_FORCE_NORMAL), VECTOR =(REDUCTION_EXT_FORCE_NORMAL),   REDUCTION_ATOM_CHECKSUM, REDUCTION_COMPUTE_CHECKSUM, REDUCTION_BOND_CHECKSUM, REDUCTION_ANGLE_CHECKSUM,   REDUCTION_DIHEDRAL_CHECKSUM, REDUCTION_IMPROPER_CHECKSUM, REDUCTION_THOLE_CHECKSUM, REDUCTION_ANISO_CHECKSUM,   REDUCTION_CROSSTERM_CHECKSUM, REDUCTION_GRO_LJ_CHECKSUM, REDUCTION_EXCLUSION_CHECKSUM, REDUCTION_EXCLUSION_CHECKSUM_CUDA,   REDUCTION_MARGIN_VIOLATIONS, REDUCTION_PAIRLIST_WARNINGS, REDUCTION_STRAY_CHARGE_ERRORS, REDUCTION_MAX_RESERVED }
enum	MultigratorReductionTag { MULTIGRATOR_REDUCTION_KINETIC_ENERGY, TENSOR =(REDUCTION_VIRIAL_NORMAL), MULTIGRATOR_REDUCTION_MAX_RESERVED }
enum	{   REDUCTIONS_BASIC, REDUCTIONS_MINIMIZER, REDUCTIONS_PPROF_BONDED, REDUCTIONS_PPROF_NONBONDED,   REDUCTIONS_PPROF_INTERNAL, REDUCTIONS_PPROF_KINETIC, REDUCTIONS_AMD, REDUCTIONS_USER1,   REDUCTIONS_USER2, REDUCTIONS_MULTIGRATOR, REDUCTION_MAX_SET_ID }

Macro Definition Documentation

ADD_TENSOR

#define ADD_TENSOR	(		R,
			RL,
			D,
			DL
	)

Value:

R->item( RL ## _XX) += D[ DL ## _XX ]; \
  R->item( RL ## _XY) += D[ DL ## _XY ]; \
  R->item( RL ## _XZ) += D[ DL ## _XZ ]; \
  R->item( RL ## _YX) += D[ DL ## _YX ]; \
  R->item( RL ## _YY) += D[ DL ## _YY ]; \
  R->item( RL ## _YZ) += D[ DL ## _YZ ]; \
  R->item( RL ## _ZX) += D[ DL ## _ZX ]; \
  R->item( RL ## _ZY) += D[ DL ## _ZY ]; \
  R->item( RL ## _ZZ) += D[ DL ## _ZZ ]

Definition at line 33 of file ReductionMgr.h.

Referenced by AngleElem::submitReductionData(), ImproperElem::submitReductionData(), CrosstermElem::submitReductionData(), DihedralElem::submitReductionData(), BondElem::submitReductionData(), AnisoElem::submitReductionData(), TholeElem::submitReductionData(), GromacsPairElem::submitReductionData(), ExclElem::submitReductionData(), and ComputeNonbondedUtil::submitReductionData().

ADD_TENSOR_OBJECT

#define ADD_TENSOR_OBJECT	(		R,
			RL,
			D
	)

Value:

R->item( RL ## _XX) += D.xx; \
  R->item( RL ## _XY) += D.xy; \
  R->item( RL ## _XZ) += D.xz; \
  R->item( RL ## _YX) += D.yx; \
  R->item( RL ## _YY) += D.yy; \
  R->item( RL ## _YZ) += D.yz; \
  R->item( RL ## _ZX) += D.zx; \
  R->item( RL ## _ZY) += D.zy; \
  R->item( RL ## _ZZ) += D.zz

Definition at line 44 of file ReductionMgr.h.

Referenced by ComputeConsForce::doForce(), ComputeEField::doForce(), ComputeConsTorque::doForce(), ComputeStir::doForce(), ComputeGridForce::doForce(), ComputeRestraints::doForce(), CudaComputeNonbonded::finishReductions(), Sequencer::hardWallDrude(), Sequencer::multigratorPressure(), Sequencer::multigratorTemperature(), Sequencer::rattle1(), Sequencer::rattle1_SOA(), ComputeGlobal::recvResults(), Sequencer::runComputeObjects(), Sequencer::submitHalfstep(), Sequencer::submitHalfstep_SOA(), Sequencer::submitMinimizeReductions(), Sequencer::submitReductions(), and Sequencer::submitReductions_SOA().

ADD_VECTOR

#define ADD_VECTOR	(		R,
			RL,
			D,
			DL
	)

Value:

R->item( RL ## _X ) += D[ DL ## _X ]; \
  R->item( RL ## _Y ) += D[ DL ## _Y ]; \
  R->item( RL ## _Z ) += D[ DL ## _Z ]

Definition at line 23 of file ReductionMgr.h.

Referenced by ComputeNonbondedUtil::submitReductionData().

ADD_VECTOR_OBJECT

#define ADD_VECTOR_OBJECT	(		R,
			RL,
			D
	)

Value:

R->item( RL ## _X ) += D.x; \
  R->item( RL ## _Y ) += D.y; \
  R->item( RL ## _Z ) += D.z

Definition at line 28 of file ReductionMgr.h.

Referenced by ComputeConsForce::doForce(), ComputeEField::doForce(), ComputeConsTorque::doForce(), ComputeStir::doForce(), ComputeGridForce::doForce(), ComputeRestraints::doForce(), Sequencer::multigratorPressure(), ComputeGlobal::recvResults(), Sequencer::submitMinimizeReductions(), Sequencer::submitMomentum(), Sequencer::submitReductions(), Sequencer::submitReductions_SOA(), and ComputePme::ungridForces().

GET_TENSOR

#define GET_TENSOR	(		O,
			R,
			A
	)

Value:

O.xx = R->item( A ## _XX); \
  O.xy = R->item( A ## _XY); \
  O.xz = R->item( A ## _XZ); \
  O.yx = R->item( A ## _YX); \
  O.yy = R->item( A ## _YY); \
  O.yz = R->item( A ## _YZ); \
  O.zx = R->item( A ## _ZX); \
  O.zy = R->item( A ## _ZY); \
  O.zz = R->item( A ## _ZZ)

Definition at line 60 of file ReductionMgr.h.

Referenced by Controller::multigratorPressure(), Controller::multigratorTemperature(), Controller::receivePressure(), and Controller::rescaleaccelMD().

GET_VECTOR

#define GET_VECTOR	(		O,
			R,
			A
	)

Value:

O.x = R->item( A ## _X ); \
  O.y = R->item( A ## _Y ); \
  O.z = R->item( A ## _Z )

Definition at line 55 of file ReductionMgr.h.

Referenced by Controller::multigratorPressure(), Controller::printEnergies(), and Controller::receivePressure().

REDUCTION_MAX_CHILDREN

#define REDUCTION_MAX_CHILDREN   4

Definition at line 187 of file ReductionMgr.h.

Referenced by ReductionMgr::ReductionMgr().

TENSOR

#define TENSOR

(

A

)

Value:

A ## _XX, A ## _XY, A ## _XZ, \
                  A ## _YX, A ## _YY, A ## _YZ, \
                  A ## _ZX, A ## _ZY, A ## _ZZ

Definition at line 19 of file ReductionMgr.h.

VECTOR

#define VECTOR

(

A

)

A ## _X, A ## _Y, A ## _Z

Copyright (c) 1995, 1996, 1997, 1998, 1999, 2000 by The Board of Trustees of the University of Illinois. All rights reserved.

Definition at line 18 of file ReductionMgr.h.

Enumeration Type Documentation

anonymous enum

anonymous enum

Enumerator
REDUCTIONS_BASIC
REDUCTIONS_MINIMIZER
REDUCTIONS_PPROF_BONDED
REDUCTIONS_PPROF_NONBONDED
REDUCTIONS_PPROF_INTERNAL
REDUCTIONS_PPROF_KINETIC
REDUCTIONS_AMD
REDUCTIONS_USER1
REDUCTIONS_USER2
REDUCTIONS_MULTIGRATOR
REDUCTION_MAX_SET_ID

Definition at line 171 of file ReductionMgr.h.

     {
  REDUCTIONS_BASIC,
  REDUCTIONS_MINIMIZER,
  REDUCTIONS_PPROF_BONDED,
  REDUCTIONS_PPROF_NONBONDED,
  REDUCTIONS_PPROF_INTERNAL,
  REDUCTIONS_PPROF_KINETIC,
  REDUCTIONS_AMD,   // for accelMD
  REDUCTIONS_USER1,
  REDUCTIONS_USER2,
  REDUCTIONS_MULTIGRATOR,
 // semaphore (must be last)
  REDUCTION_MAX_SET_ID
};

MultigratorReductionTag

enum MultigratorReductionTag

Enumerator
MULTIGRATOR_REDUCTION_KINETIC_ENERGY
TENSOR
MULTIGRATOR_REDUCTION_MAX_RESERVED

Definition at line 163 of file ReductionMgr.h.

             {
  MULTIGRATOR_REDUCTION_KINETIC_ENERGY,
  TENSOR(MULTIGRATOR_REDUCTION_MOMENTUM_SQUARED),
  // semaphore
  MULTIGRATOR_REDUCTION_MAX_RESERVED
} MultigratorReductionTag;

ReductionTag

enum ReductionTag

Enumerator
REDUCTION_ANGLE_ENERGY
REDUCTION_BOND_ENERGY
REDUCTION_BONDED_ENERGY_F
REDUCTION_BONDED_ENERGY_TI_1
REDUCTION_BONDED_ENERGY_TI_2
REDUCTION_DIHEDRAL_ENERGY
REDUCTION_ELECT_ENERGY
REDUCTION_ELECT_ENERGY_F
REDUCTION_ELECT_ENERGY_TI_1
REDUCTION_ELECT_ENERGY_TI_2
REDUCTION_ELECT_ENERGY_SLOW
REDUCTION_ELECT_ENERGY_SLOW_F
REDUCTION_ELECT_ENERGY_SLOW_TI_1
REDUCTION_ELECT_ENERGY_SLOW_TI_2
REDUCTION_ELECT_ENERGY_PME_TI_1
REDUCTION_ELECT_ENERGY_PME_TI_2
REDUCTION_IMPROPER_ENERGY
REDUCTION_CROSSTERM_ENERGY
REDUCTION_HALFSTEP_KINETIC_ENERGY
REDUCTION_CENTERED_KINETIC_ENERGY
REDUCTION_INT_HALFSTEP_KINETIC_ENERGY
REDUCTION_INT_CENTERED_KINETIC_ENERGY
REDUCTION_DRUDECOM_CENTERED_KINETIC_ENERGY
REDUCTION_DRUDEBOND_CENTERED_KINETIC_ENERGY
REDUCTION_LJ_ENERGY
REDUCTION_LJ_ENERGY_F
REDUCTION_LJ_ENERGY_F_LEFT
REDUCTION_LJ_ENERGY_TI_1
REDUCTION_LJ_ENERGY_TI_2
REDUCTION_BC_ENERGY
REDUCTION_MISC_ENERGY
REDUCTION_GRO_LJ_ENERGY
REDUCTION_GRO_GAUSS_ENERGY
REDUCTION_GO_NATIVE_ENERGY
REDUCTION_GO_NONNATIVE_ENERGY
TENSOR
TENSOR
TENSOR
TENSOR
TENSOR
TENSOR
TENSOR
VECTOR
VECTOR
VECTOR
VECTOR
TENSOR
VECTOR
VECTOR
REDUCTION_MOMENTUM_MASS
REDUCTION_MIN_F_DOT_F
REDUCTION_MIN_F_DOT_V
REDUCTION_MIN_V_DOT_V
REDUCTION_MIN_HUGE_COUNT
VECTOR
VECTOR
REDUCTION_ATOM_CHECKSUM
REDUCTION_COMPUTE_CHECKSUM
REDUCTION_BOND_CHECKSUM
REDUCTION_ANGLE_CHECKSUM
REDUCTION_DIHEDRAL_CHECKSUM
REDUCTION_IMPROPER_CHECKSUM
REDUCTION_THOLE_CHECKSUM
REDUCTION_ANISO_CHECKSUM
REDUCTION_CROSSTERM_CHECKSUM
REDUCTION_GRO_LJ_CHECKSUM
REDUCTION_EXCLUSION_CHECKSUM
REDUCTION_EXCLUSION_CHECKSUM_CUDA
REDUCTION_MARGIN_VIOLATIONS
REDUCTION_PAIRLIST_WARNINGS
REDUCTION_STRAY_CHARGE_ERRORS
REDUCTION_MAX_RESERVED

Definition at line 71 of file ReductionMgr.h.

{
 // energy
  REDUCTION_ANGLE_ENERGY,
  REDUCTION_BOND_ENERGY,
  REDUCTION_BONDED_ENERGY_F,
  REDUCTION_BONDED_ENERGY_TI_1,
  REDUCTION_BONDED_ENERGY_TI_2,
  REDUCTION_DIHEDRAL_ENERGY,
  REDUCTION_ELECT_ENERGY,
  REDUCTION_ELECT_ENERGY_F,
  REDUCTION_ELECT_ENERGY_TI_1,
  REDUCTION_ELECT_ENERGY_TI_2,
  REDUCTION_ELECT_ENERGY_SLOW,
  REDUCTION_ELECT_ENERGY_SLOW_F,
  REDUCTION_ELECT_ENERGY_SLOW_TI_1,
  REDUCTION_ELECT_ENERGY_SLOW_TI_2,
  REDUCTION_ELECT_ENERGY_PME_TI_1,
  REDUCTION_ELECT_ENERGY_PME_TI_2,
  REDUCTION_IMPROPER_ENERGY,
  // REDUCTION_THOLE_ENERGY - Drude model "correction" to electrostatic energy
  // REDUCTION_ANISO_ENERGY - Drude model add into bond energy
  REDUCTION_CROSSTERM_ENERGY,
  REDUCTION_HALFSTEP_KINETIC_ENERGY,
  REDUCTION_CENTERED_KINETIC_ENERGY,
  REDUCTION_INT_HALFSTEP_KINETIC_ENERGY,
  REDUCTION_INT_CENTERED_KINETIC_ENERGY,
  REDUCTION_DRUDECOM_CENTERED_KINETIC_ENERGY,
  REDUCTION_DRUDEBOND_CENTERED_KINETIC_ENERGY,
  REDUCTION_LJ_ENERGY,
  REDUCTION_LJ_ENERGY_F,
  REDUCTION_LJ_ENERGY_F_LEFT,
  REDUCTION_LJ_ENERGY_TI_1,
  REDUCTION_LJ_ENERGY_TI_2,
  REDUCTION_BC_ENERGY,
  REDUCTION_MISC_ENERGY,
  REDUCTION_GRO_LJ_ENERGY,
  REDUCTION_GRO_GAUSS_ENERGY,
  REDUCTION_GO_NATIVE_ENERGY,
  REDUCTION_GO_NONNATIVE_ENERGY,
 // pressure
  TENSOR(REDUCTION_VIRIAL_NORMAL),
  TENSOR(REDUCTION_VIRIAL_NBOND),
  TENSOR(REDUCTION_VIRIAL_SLOW),
  TENSOR(REDUCTION_VIRIAL_AMD_DIHE),
#ifdef ALTVIRIAL
  TENSOR(REDUCTION_ALT_VIRIAL_NORMAL),
  TENSOR(REDUCTION_ALT_VIRIAL_NBOND),
  TENSOR(REDUCTION_ALT_VIRIAL_SLOW),
#endif
  TENSOR(REDUCTION_INT_VIRIAL_NORMAL),
  TENSOR(REDUCTION_INT_VIRIAL_NBOND),
  TENSOR(REDUCTION_INT_VIRIAL_SLOW),
  VECTOR(REDUCTION_EXT_FORCE_NORMAL),
  VECTOR(REDUCTION_EXT_FORCE_NBOND),
  VECTOR(REDUCTION_EXT_FORCE_SLOW),
 // momentum
  VECTOR(REDUCTION_MOMENTUM),
  TENSOR(REDUCTION_MOMENTUM_SQUARED),    // Multigrator
  VECTOR(REDUCTION_ANGULAR_MOMENTUM),
  VECTOR(REDUCTION_HALFSTEP_MOMENTUM),
  REDUCTION_MOMENTUM_MASS,
 // used for minimization
  REDUCTION_MIN_F_DOT_F,
  REDUCTION_MIN_F_DOT_V,
  REDUCTION_MIN_V_DOT_V,
  REDUCTION_MIN_HUGE_COUNT,
 // used for pair interaction calculations
  VECTOR(REDUCTION_PAIR_VDW_FORCE),
  VECTOR(REDUCTION_PAIR_ELECT_FORCE),
 // checksum
  REDUCTION_ATOM_CHECKSUM,
  REDUCTION_COMPUTE_CHECKSUM,
  REDUCTION_BOND_CHECKSUM,
  REDUCTION_ANGLE_CHECKSUM,
  REDUCTION_DIHEDRAL_CHECKSUM,
  REDUCTION_IMPROPER_CHECKSUM,
  REDUCTION_THOLE_CHECKSUM,  // Drude model
  REDUCTION_ANISO_CHECKSUM,  // Drude model
  REDUCTION_CROSSTERM_CHECKSUM,
  REDUCTION_GRO_LJ_CHECKSUM,
  REDUCTION_EXCLUSION_CHECKSUM,
#if defined(NAMD_CUDA) || defined(NAMD_HIP)
  REDUCTION_EXCLUSION_CHECKSUM_CUDA,
#endif
  REDUCTION_MARGIN_VIOLATIONS,
  REDUCTION_PAIRLIST_WARNINGS,
  REDUCTION_STRAY_CHARGE_ERRORS,
 // semaphore (must be last)
  REDUCTION_MAX_RESERVED
} ReductionTag;