NAMD
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#include <ComputeLCPO.h>
Public Member Functions | |
ComputeLCPO (ComputeID c, PatchID pid[], int t[], ComputeNonbondedWorkArrays *_workArrays, int minPartition, int maxPartition, int numPartitions, int numPatches) | |
virtual | ~ComputeLCPO () |
virtual void | initialize () |
virtual void | atomUpdate () |
virtual void | doWork () |
virtual int | noWork () |
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Compute (ComputeID) | |
int | type () |
virtual | ~Compute () |
void | setNumPatches (int n) |
int | getNumPatches () |
virtual void | patchReady (PatchID, int doneMigration, int seq) |
virtual void | finishPatch (int) |
int | sequence (void) |
int | priority (void) |
int | getGBISPhase (void) |
virtual void | gbisP2PatchReady (PatchID, int seq) |
virtual void | gbisP3PatchReady (PatchID, int seq) |
Protected Member Functions | |
virtual void | doForce () |
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void | enqueueWork () |
Protected Attributes | |
int | numAtoms [8] |
int | valid [8][8] |
int | invalidPatch [8] |
CompAtomExt * | posExt [8] |
CompAtom * | pos [8] |
Results * | force [8] |
int * | lcpoType [8] |
int | step |
Patch * | patch [8] |
PatchID | patchID [8] |
int | trans [8] |
Box< Patch, CompAtom > * | positionBox [8] |
Box< Patch, Results > * | forceBox [8] |
Box< Patch, int > * | lcpoTypeBox [8] |
ComputeNonbondedWorkArrays *const | workArrays |
int | minPart |
int | maxPart |
int | numParts |
SubmitReduction * | reduction |
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int | computeType |
int | basePriority |
int | gbisPhase |
int | gbisPhasePriority [3] |
Additional Inherited Members | |
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const ComputeID | cid |
LDObjHandle | ldObjHandle |
LocalWorkMsg *const | localWorkMsg |
Definition at line 100 of file ComputeLCPO.h.
ComputeLCPO::ComputeLCPO | ( | ComputeID | c, |
PatchID | pid[], | ||
int | t[], | ||
ComputeNonbondedWorkArrays * | _workArrays, | ||
int | minPartition, | ||
int | maxPartition, | ||
int | numPartitions, | ||
int | numPatches | ||
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Definition at line 36 of file ComputeLCPO.C.
References forceBox, Compute::getNumPatches(), lcpoTypeBox, Node::Object(), ReductionMgr::Object(), patch, patchID, positionBox, reduction, REDUCTIONS_BASIC, Compute::setNumPatches(), Node::simParameters, simParams, trans, and ReductionMgr::willSubmit().
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Definition at line 61 of file ComputeLCPO.C.
References Compute::cid, DebugM, forceBox, Compute::getNumPatches(), lcpoTypeBox, numAtoms, PatchMap::Object(), patch, PatchMap::patch(), patchID, positionBox, reduction, Patch::unregisterForceDeposit(), Patch::unregisterLcpoTypePickup(), and Patch::unregisterPositionPickup().
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Reimplemented from Compute.
Definition at line 193 of file ComputeLCPO.C.
References Patch::getNumAtoms(), numAtoms, and patch.
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Definition at line 290 of file ComputeLCPO.C.
References calcOverlap(), LCPOAtom::f, Results::f, Patch::flags, FLOPS, force, CompAtom::hydrogenGroupSize, CompAtomExt::id, invalidPatch, SubmitReduction::item(), lcpoType, minPart, Results::nbond, Pairlists::newlist(), LCPONeighborList::newlist(), Pairlists::newsize(), LCPONeighborList::newsize(), Pairlists::nextlist(), LCPONeighborList::nextlist(), numAtoms, numParts, patch, PI, pos, posExt, CompAtom::position, LCPOAtom::r, reduction, REDUCTION_COMPUTE_CHECKSUM, REDUCTION_ELECT_ENERGY, Pairlists::reset(), LCPONeighborList::reset(), Flags::sequence, step, SubmitReduction::submit(), valid, LCPOAtom::x, Vector::x, LCPOAtom::y, Vector::y, LCPOAtom::z, and Vector::z.
Referenced by doWork().
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Reimplemented from Compute.
Definition at line 202 of file ComputeLCPO.C.
References Box< Owner, Data >::close(), doForce(), LdbCoordinator::endWork(), force, forceBox, Patch::getCompAtomExtInfo(), Compute::getNumPatches(), lcpoType, lcpoTypeBox, Compute::ldObjHandle, LdbCoordinator::Object(), Box< Owner, Data >::open(), patch, pos, posExt, positionBox, and LdbCoordinator::startWork().
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Reimplemented from Compute.
Definition at line 86 of file ComputeLCPO.C.
References Compute::basePriority, DebugM, forceBox, Patch::getNumAtoms(), PatchMap::gridsize_a(), PatchMap::gridsize_b(), PatchMap::gridsize_c(), PatchMap::index_a(), PatchMap::index_b(), PatchMap::index_c(), Compute::initialize(), invalidPatch, lcpoTypeBox, PatchMap::max_a(), PatchMap::max_b(), PatchMap::max_c(), PatchMap::min_a(), PatchMap::min_b(), PatchMap::min_c(), numAtoms, PatchMap::Object(), patch, PatchMap::patch(), PATCH_PRIORITY, patchID, positionBox, PROXY_RESULTS_PRIORITY, Patch::registerForceDeposit(), Patch::registerLcpoTypePickup(), Patch::registerPositionPickup(), and valid.
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Reimplemented from Compute.
Definition at line 225 of file ComputeLCPO.C.
References forceBox, SubmitReduction::item(), lcpoTypeBox, Compute::ldObjHandle, LdbCoordinator::Object(), patch, positionBox, reduction, REDUCTION_COMPUTE_CHECKSUM, Box< Owner, Data >::skip(), LdbCoordinator::skipWork(), and SubmitReduction::submit().
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Definition at line 121 of file ComputeLCPO.h.
Definition at line 131 of file ComputeLCPO.h.
Referenced by ComputeLCPO(), doWork(), initialize(), noWork(), and ~ComputeLCPO().
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Definition at line 118 of file ComputeLCPO.h.
Referenced by doForce(), and initialize().
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Definition at line 122 of file ComputeLCPO.h.
Definition at line 132 of file ComputeLCPO.h.
Referenced by ComputeLCPO(), doWork(), initialize(), noWork(), and ~ComputeLCPO().
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Definition at line 135 of file ComputeLCPO.h.
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Definition at line 135 of file ComputeLCPO.h.
Referenced by doForce().
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Definition at line 115 of file ComputeLCPO.h.
Referenced by atomUpdate(), doForce(), initialize(), and ~ComputeLCPO().
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Definition at line 135 of file ComputeLCPO.h.
Referenced by doForce().
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Definition at line 126 of file ComputeLCPO.h.
Referenced by atomUpdate(), ComputeLCPO(), doForce(), doWork(), initialize(), noWork(), and ~ComputeLCPO().
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Definition at line 128 of file ComputeLCPO.h.
Referenced by ComputeLCPO(), initialize(), and ~ComputeLCPO().
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Definition at line 120 of file ComputeLCPO.h.
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Definition at line 119 of file ComputeLCPO.h.
Definition at line 130 of file ComputeLCPO.h.
Referenced by ComputeLCPO(), doWork(), initialize(), noWork(), and ~ComputeLCPO().
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Definition at line 137 of file ComputeLCPO.h.
Referenced by ComputeLCPO(), doForce(), noWork(), and ~ComputeLCPO().
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Definition at line 123 of file ComputeLCPO.h.
Referenced by doForce().
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Definition at line 129 of file ComputeLCPO.h.
Referenced by ComputeLCPO().
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Definition at line 116 of file ComputeLCPO.h.
Referenced by doForce(), and initialize().
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Definition at line 134 of file ComputeLCPO.h.