NAMD
Classes | Macros | Enumerations
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  SubmitReductionCharm
 
class  RequireReduction
 
class  RequireReductionCharm
 
class  ReductionValue
 
class  NodeReduction
 
class  SubmitReductionShared
 
class  RequireReductionShared
 

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_LJ_ENERGY_SLOW, 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_ONEFOURNBTHOLE_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, REDUCTIONS_GPURESIDENT, 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 OneFourNbTholeElem::submitReductionData(), 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,
 
)

◆ 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,
 
)

◆ GET_TENSOR

#define GET_TENSOR (   O,
  R,
 
)
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,
 
)
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 190 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 
REDUCTIONS_GPURESIDENT 
REDUCTION_MAX_SET_ID 

Definition at line 173 of file ReductionMgr.h.

◆ MultigratorReductionTag

Enumerator
MULTIGRATOR_REDUCTION_KINETIC_ENERGY 
TENSOR 
MULTIGRATOR_REDUCTION_MAX_RESERVED 

Definition at line 165 of file ReductionMgr.h.

165  {
167  TENSOR(MULTIGRATOR_REDUCTION_MOMENTUM_SQUARED),
168  // semaphore
MultigratorReductionTag
Definition: ReductionMgr.h:165
#define TENSOR(A)
Definition: ReductionMgr.h:19

◆ 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_LJ_ENERGY_SLOW 
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_ONEFOURNBTHOLE_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.

72 {
73  // energy
91  // REDUCTION_THOLE_ENERGY - Drude model "correction" to electrostatic energy
92  // REDUCTION_ANISO_ENERGY - Drude model add into bond energy
112  // pressure
113  TENSOR(REDUCTION_VIRIAL_NORMAL),
114  TENSOR(REDUCTION_VIRIAL_NBOND),
115  TENSOR(REDUCTION_VIRIAL_SLOW),
116  TENSOR(REDUCTION_VIRIAL_AMD_DIHE),
117 #ifdef ALTVIRIAL
118  TENSOR(REDUCTION_ALT_VIRIAL_NORMAL),
119  TENSOR(REDUCTION_ALT_VIRIAL_NBOND),
120  TENSOR(REDUCTION_ALT_VIRIAL_SLOW),
121 #endif
122  TENSOR(REDUCTION_INT_VIRIAL_NORMAL),
123  TENSOR(REDUCTION_INT_VIRIAL_NBOND),
124  TENSOR(REDUCTION_INT_VIRIAL_SLOW),
125  VECTOR(REDUCTION_EXT_FORCE_NORMAL),
126  VECTOR(REDUCTION_EXT_FORCE_NBOND),
127  VECTOR(REDUCTION_EXT_FORCE_SLOW),
128  // momentum
129  VECTOR(REDUCTION_MOMENTUM),
130  TENSOR(REDUCTION_MOMENTUM_SQUARED), // Multigrator
131  VECTOR(REDUCTION_ANGULAR_MOMENTUM),
132  VECTOR(REDUCTION_HALFSTEP_MOMENTUM),
134  // used for minimization
139  // used for pair interaction calculations
140  VECTOR(REDUCTION_PAIR_VDW_FORCE),
141  VECTOR(REDUCTION_PAIR_ELECT_FORCE),
142  // checksum
149  REDUCTION_THOLE_CHECKSUM, // Drude model
150  REDUCTION_ANISO_CHECKSUM, // Drude model
155 #if defined(NAMD_CUDA) || defined(NAMD_HIP)
157 #endif
161  // semaphore (must be last)
163 } ReductionTag;
#define TENSOR(A)
Definition: ReductionMgr.h:19
ReductionTag
Definition: ReductionMgr.h:71
#define VECTOR(A)
Definition: ReductionMgr.h:18