ComputeEwald Class Reference

#include <ComputeEwald.h>

Inheritance diagram for ComputeEwald:

List of all members.

Public Member Functions
	ComputeEwald (ComputeID, ComputeMgr *)
virtual	~ComputeEwald ()
void	doWork ()
void	recvData (ComputeEwaldMsg *)
void	recvResults (ComputeEwaldMsg *)
int	getMasterNode () const

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Constructor & Destructor Documentation

ComputeEwald::ComputeEwald (  ComputeID  , ComputeMgr *  )

Definition at line 51 of file ComputeEwald.C. References DebugM, generateAtomTypeTable(), PatchMap::Object(), ReductionMgr::Object(), Node::Object(), SimParameters::pressureProfileAtomTypes, SimParameters::pressureProfileEwaldX, SimParameters::pressureProfileEwaldY, SimParameters::pressureProfileEwaldZ, SimParameters::pressureProfileSlabs, REDUCTIONS_PPROF_NONBONDED, Node::simParameters, and ReductionMgr::willSubmit(). : ComputeHomePatches(c) { DebugM(3,"Constructing client\n"); comm = m; SimParameters *sp = Node::Object()->simParameters; kxmax = sp->pressureProfileEwaldX; kymax = sp->pressureProfileEwaldY; kzmax = sp->pressureProfileEwaldZ; ktot = (1+kxmax) * (2*kymax+1) * (2*kzmax+1); kappa = ComputeNonbondedUtil::ewaldcof; pressureProfileSlabs = sp->pressureProfileSlabs; numAtomTypes = sp->pressureProfileAtomTypes; int nelements = 3*pressureProfileSlabs * (numAtomTypes*(numAtomTypes+1))/2; pressureProfileData = new float[nelements]; reduction = ReductionMgr::Object()->willSubmit( REDUCTIONS_PPROF_NONBONDED, nelements); // figure out who da masta be numWorkingPes = (PatchMap::Object())->numNodesWithPatches(); masterNode = numWorkingPes - 1; recvCount = 0; localAtoms = NULL; localPartitions = NULL; expx = new float[kxmax+1]; expy = new float[kymax+1]; expz = new float[kzmax+1]; if (CkMyPe() == masterNode) { eiktotal = new float[2 * ktot * numAtomTypes]; memset(eiktotal, 0, 2 * ktot * numAtomTypes*sizeof(float)); } else { eiktotal = NULL; } // space for exp(iky), k=-kymax, ..., kymax eiky = new floatcomplex[2*kymax+1]; // space for exp(ikz), k=-kzmax, ..., kzmax eikz = new floatcomplex[2*kzmax+1]; Qk = new float[3*ktot]; gridsForAtomType = generateAtomTypeTable(numAtomTypes); }

ComputeEwald::~ComputeEwald (   )  [virtual]

Definition at line 97 of file ComputeEwald.C. { delete reduction; delete [] expx; delete [] expy; delete [] expz; delete [] eiktotal; delete [] eiky; delete [] eikz; delete [] pressureProfileData; delete [] Qk; delete [] gridsForAtomType; if (localAtoms) free(localAtoms); if (localPartitions) free(localPartitions); }

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Member Function Documentation

void ComputeEwald::doWork (   )  [virtual]

Reimplemented from Compute. Definition at line 114 of file ComputeEwald.C. References ResizeArrayIter< T >::begin(), BigReal, Lattice::c(), EwaldParticle::cg, CompAtom::charge, COLOUMB, ComputeEwaldMsg::eik, ResizeArrayIter< T >::end(), Lattice::origin(), CompAtom::partition, CompAtom::position, ComputeMgr::sendComputeEwaldData(), SubmitReduction::submit(), Lattice::wrap_delta(), Vector::x, EwaldParticle::x, Vector::y, EwaldParticle::y, EwaldParticle::z, and Vector::z. { ResizeArrayIter<PatchElem> ap(patchList); // Skip computations if nothing to do. if ( ! patchList[0].p->flags.doFullElectrostatics ) { for (ap = ap.begin(); ap != ap.end(); ap++) { CompAtom *x = (*ap).positionBox->open(); Results *r = (*ap).forceBox->open(); (*ap).positionBox->close(&x); (*ap).forceBox->close(&r); } reduction->submit(); return; } lattice = patchList[0].p->lattice; Vector o = lattice.origin(); // recompute pressure profile cell parameters based on current lattice pressureProfileThickness = lattice.c().z / pressureProfileSlabs; pressureProfileMin = lattice.origin().z - 0.5*lattice.c().z; const BigReal coloumb_sqrt = sqrt( COLOUMB * ComputeNonbondedUtil::scaling * ComputeNonbondedUtil::dielectric_1 ); // get coordinates and store them numLocalAtoms = 0; for (ap = ap.begin(); ap != ap.end(); ap++) { numLocalAtoms += (*ap).p->getNumAtoms(); } localAtoms = (EwaldParticle *)realloc(localAtoms, numLocalAtoms*sizeof(EwaldParticle)); localPartitions = (int *)realloc(localPartitions, numLocalAtoms*sizeof(int)); EwaldParticle *data_ptr = localAtoms; int *part_ptr = localPartitions; for (ap = ap.begin(); ap != ap.end(); ap++) { CompAtom *x = (*ap).positionBox->open(); Results *r = (*ap).forceBox->open(); if ( patchList[0].p->flags.doMolly ) { (*ap).positionBox->close(&x); x = (*ap).avgPositionBox->open(); } int numAtoms = (*ap).p->getNumAtoms(); for(int i=0; i<numAtoms; ++i) { // wrap back to unit cell, centered on origin Vector pos = x[i].position; pos += lattice.wrap_delta(pos) - o; *part_ptr++ = x[i].partition; data_ptr->x = pos.x; data_ptr->y = pos.y; data_ptr->z = pos.z; data_ptr->cg = coloumb_sqrt * x[i].charge; ++data_ptr; } (*ap).positionBox->close(&x); (*ap).forceBox->close(&r); } // compute structure factor contribution from local atoms // 2*ktot since charm++ uses float instead of floatcomplex int msgsize = 2 * numAtomTypes * ktot; ComputeEwaldMsg *msg = new (msgsize,0) ComputeEwaldMsg; memset(msg->eik, 0, msgsize*sizeof(float)); compute_structurefactor(msg->eik); // send our partial sum comm->sendComputeEwaldData(msg); }

int ComputeEwald::getMasterNode (   )  const [inline]

Definition at line 86 of file ComputeEwald.h. Referenced by ComputeMgr::sendComputeEwaldData(). { return masterNode; }

void ComputeEwald::recvData (  ComputeEwaldMsg *   )

Definition at line 186 of file ComputeEwald.C. References ComputeEwaldMsg::eik, and ComputeMgr::sendComputeEwaldResults(). Referenced by ComputeMgr::recvComputeEwaldData(). { // sum the data... int nvecs = 2 * ktot * numAtomTypes; for (int i=0; i<nvecs; i++) { eiktotal[i] += msg->eik[i]; } delete msg; if (++recvCount == numWorkingPes) { recvCount = 0; int msgsize = 2 * ktot * numAtomTypes; msg = new (msgsize,0) ComputeEwaldMsg; memcpy(msg->eik, eiktotal, msgsize*sizeof(float)); memset(eiktotal, 0, msgsize*sizeof(float)); comm->sendComputeEwaldResults(msg); } }

void ComputeEwald::recvResults (  ComputeEwaldMsg *   )

Definition at line 203 of file ComputeEwald.C. References ComputeEwaldMsg::eik, SubmitReduction::item(), M_PI, SubmitReduction::submit(), and Lattice::volume(). Referenced by ComputeMgr::recvComputeEwaldResults(). { // receive total sum computePprofile(msg->eik); delete msg; float scalefac = 1.0 / (2 * M_PI * lattice.volume()); int nelements = 3*pressureProfileSlabs * (numAtomTypes*(numAtomTypes+1))/2; for (int i=0; i<nelements; i++) { reduction->item(i) += pressureProfileData[i] * scalefac; } reduction->submit(); }

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

• ComputeEwald.h
• ComputeEwald.C

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