ComputeLCPO Class Reference

#include <ComputeLCPO.h>

Inheritance diagram for ComputeLCPO:

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 ()
Public Member Functions inherited from Compute
	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 ()
Protected Member Functions inherited from Compute
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
Protected Attributes inherited from Compute
int	computeType
int	basePriority
int	gbisPhase
int	gbisPhasePriority [3]

Additional Inherited Members
Public Attributes inherited from Compute
const ComputeID	cid
LDObjHandle	ldObjHandle
LocalWorkMsg *const	localWorkMsg

Detailed Description

Definition at line 100 of file ComputeLCPO.h.

Constructor & Destructor Documentation

ComputeLCPO()

ComputeLCPO::ComputeLCPO	(	ComputeID	c,
		PatchID	pid[],
		int	t[],
		ComputeNonbondedWorkArrays *	_workArrays,
		int	minPartition,
		int	maxPartition,
		int	numPartitions,
		int	numPatches
	)

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().

  : Compute(c), workArrays(_workArrays),
    minPart(minPartition), maxPart(maxPartition),
    strideIg(numPartitions), numParts(numPartitions),
    maxAtomRadius(1.9+1.4)
  {

  reduction = ReductionMgr::Object()->willSubmit(REDUCTIONS_BASIC);

  setNumPatches(8);
  SimParameters *simParams = Node::Object()->simParameters;
  surfTen = simParams->surface_tension;

  for (int i=0; i<getNumPatches(); i++) {
    patchID[i] = p[i];
    trans[i] = t[i];
    patch[i] = NULL;
    positionBox[i] = NULL;
    forceBox[i] = NULL;
    lcpoTypeBox[i] = NULL;
  } // for all patches
} // constructor

~ComputeLCPO()

ComputeLCPO::~ComputeLCPO ( )

virtual

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().

                          {
  DebugM(4, "~ComputeLCPO("<<cid<<") numAtoms("<<patchID[0]<<") = " 
    << numAtoms[0] 
    << " numAtoms("<<patchID[1]<<") = " << numAtoms[1] << "\n" );
  DebugM(4, "~ComputeLCPO("<<cid<<") addr("<<patchID[0]<<") = " 
    << PatchMap::Object()->patch(patchID[0]) << " addr("<<patchID[1]<<") = "
    << PatchMap::Object()->patch(patchID[1]) << "\n");

  for (int i=0; i<getNumPatches(); i++) {
    if (positionBox[i] != NULL) {
      PatchMap::Object()->patch(patchID[i])->unregisterPositionPickup(this,
         &positionBox[i]);
    }
    if (forceBox[i] != NULL) {
      PatchMap::Object()->patch(patchID[i])->unregisterForceDeposit(this,
                &forceBox[i]);
    }
    if (lcpoTypeBox[i] != NULL) {
      PatchMap::Object()->patch(patchID[i])->unregisterLcpoTypePickup(this,
                &lcpoTypeBox[i]);
    }
  }
  delete reduction;
} // destructor

Member Function Documentation

atomUpdate()

void ComputeLCPO::atomUpdate ( void  )

virtual

Reimplemented from Compute.

Definition at line 193 of file ComputeLCPO.C.

References Patch::getNumAtoms(), numAtoms, and patch.

                             {
  for (int i=0; i<8; i++) {
          numAtoms[i] = patch[i]->getNumAtoms();
  }
}

doForce()

void ComputeLCPO::doForce ( )

protectedvirtual

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().

                          {
  //CkPrintf("ComputeLCPO::doForce\n");
  step = patch[0]->flags.sequence;

  Real probeRadius = 1.4f;
  Real cutMargin = 0.f;//regenerating pairlists every step

  Position ngir, ngjr, ngkr;
  Real ri, rj, rk;
  BigReal dxij, dyij, dzij, r2ij;
  BigReal dxik, dyik, dzik, r2ik;
  BigReal dxjk, dyjk, dzjk, r2jk;

#ifdef COUNT_FLOPS
 int flops = 0;
#endif

// Build Pairlists
//generate pairlists every step since contain coordinates
if ( true ) {
  double t_start = 1.0*clock()/CLOCKS_PER_SEC;

  inAtomsPl.reset();
  lcpoNeighborList.reset();
  FLOPS(8);
  cut2 = 2*maxAtomRadius+cutMargin; cut2 *= cut2;
  maxAtomRadius = 0;
  //find in-bounds atoms in each patch
  for (int pI = 0; pI < 8; pI++) {
    if (invalidPatch[pI]) continue;
    if (numAtoms[pI] == 0) continue;

    int minIg = 0;
    for (int s = 0; s < minPart; s++) {
      minIg += pos[pI][minIg].hydrogenGroupSize;
      FLOPS(1)
    }
    strideIg = numParts;//stride through partitions
    plint *inAtoms = inAtomsPl.newlist(numAtoms[pI]);
    int numAtomsInBounds = 0;

    //iterate over heavy atoms only
    for ( int ngi = minIg; ngi < numAtoms[pI]; /* ngi */) {
      ngir = pos[pI][ngi].position;
      if ( isInBounds(ngir.x, ngir.y, ngir.z) && lcpoType[pI][ngi] > 0 ) {
        inAtoms[numAtomsInBounds++] = ngi;
        ri = probeRadius+lcpoParams[ lcpoType[pI][ngi] ][0];
        maxAtomRadius = (ri > maxAtomRadius) ? ri : maxAtomRadius;
        FLOPS(1);

        int maxAtoms = 0;
        for (int pJ = 0; pJ < 8; pJ++) {
          if (numAtoms[pJ] > 0) {
            maxAtoms += numAtoms[pJ];
          }
        }
        LCPOAtom *lcpoNeighbors = lcpoNeighborList.newlist(maxAtoms);
        int numLcpoNeighbors = 0;

        //find pairs of this inAtom from all 8 patches
        for (int pJ = 0; pJ < 8; pJ++) {
          if (invalidPatch[pJ]) continue;
          if (!valid[pI][pJ]) continue;

          // j atom pairs
          for ( int ngj = 0; ngj < numAtoms[pJ]; /* ngj */) {
            FLOPS(1)
            ngjr = pos[pJ][ngj].position;
            dxij = ngir.x - ngjr.x;
            dyij = ngir.y - ngjr.y;
            dzij = ngir.z - ngjr.z;

            // i-j coarse check if too far apart
            r2ij = dxij*dxij + dyij*dyij + dzij*dzij;
            FLOPS(8)
            if (r2ij < cut2 && r2ij > 0.01) {

              // i-j precise check if too far apart
              rj = probeRadius+lcpoParams[ lcpoType[pJ][ngj] ][0];
              FLOPS(5)
              BigReal rirjcutMargin2 = ri+rj+cutMargin;
              rirjcutMargin2 *= rirjcutMargin2;
              if (r2ij < rirjcutMargin2 && r2ij > 0.0001 &&
                  lcpoType[pJ][ngj] > 0) {
                lcpoNeighbors[numLcpoNeighbors].x = ngjr.x;
                lcpoNeighbors[numLcpoNeighbors].y = ngjr.y;
                lcpoNeighbors[numLcpoNeighbors].z = ngjr.z;
                lcpoNeighbors[numLcpoNeighbors].r = rj;
                lcpoNeighbors[numLcpoNeighbors].f =
                  &force[pJ]->f[Results::nbond][ngj];
                numLcpoNeighbors++;
                FLOPS(2)
                maxAtomRadius = (rj > maxAtomRadius) ? rj : maxAtomRadius;
              } // precise cutoff
            } // coarse cutoff
            //jump to next nonbonded group
            ngj += pos[pJ][ngj].hydrogenGroupSize;
            FLOPS(1)
          } // for j atoms
        } // for patches J
        lcpoNeighborList.newsize(numLcpoNeighbors);
      } // in bounds
      //jump to next nonbonded group for round-robin
      for (int s = 0; s < strideIg; s++) {
        ngi += pos[pI][ngi].hydrogenGroupSize;
        FLOPS(1)
      }
    } // for i atoms
    inAtomsPl.newsize(numAtomsInBounds);
  } // for patches I
#ifdef COUNT_FLOPS
  double t_stop = 1.0*clock()/CLOCKS_PER_SEC;
  CkPrintf("LCPO_TIME_P %7.3f Gflops %9d @ %f\n", flops*1e-9/(t_stop-t_start),flops,(t_stop-t_start));
#endif
}
#ifdef COUNT_FLOPS
  double t_start = 1.0*clock()/CLOCKS_PER_SEC;
  flops = 0;
#endif

  //reset pairlists
  inAtomsPl.reset();
  lcpoNeighborList.reset();
  cut2 = maxAtomRadius*2; cut2 *= cut2;

  //init values
  BigReal totalSurfaceArea = 0;

  //for each patch in octet
  for (int pI = 0; pI < 8; pI++) {
    if (invalidPatch[pI]) continue;
    if (numAtoms[pI] == 0) continue;
    plint *inAtoms;
    int numInAtoms;
    inAtomsPl.nextlist( &inAtoms, &numInAtoms );
    //for each inAtom in each patch
    for (int i = 0; i < numInAtoms; i++) {
      int iIndex = inAtoms[i];
      int idi = posExt[pI][iIndex].id;
      Real xi = pos[pI][iIndex].position.x;
      Real yi = pos[pI][iIndex].position.y;
      Real zi = pos[pI][iIndex].position.z;
      const Real *lcpoParamI = lcpoParams[ lcpoType[pI][iIndex] ];
      ri = probeRadius+lcpoParamI[0];
      FLOPS(1)

      Real P1 = lcpoParamI[1];
      Real P2 = lcpoParamI[2];
      Real P3 = lcpoParamI[3];
      Real P4 = lcpoParamI[4];

// S1
      BigReal S1 = 4.0*PI*ri*ri; // a
      FLOPS(3)

      //for surface area calculation
      BigReal AijSum = 0; // b
      BigReal AjkSum = 0; // c
      BigReal AjkjSum = 0; // d'
      BigReal AijAjkSum = 0; // d

      //for force calculation
      BigReal dAijdrijdxiSum    = 0.0;
      BigReal dAijdrijdyiSum    = 0.0;
      BigReal dAijdrijdziSum    = 0.0;
      BigReal dAijdrijdxiAjkSum = 0.0;
      BigReal dAijdrijdyiAjkSum = 0.0;
      BigReal dAijdrijdziAjkSum = 0.0;

// for J Atoms
      LCPOAtom *lcpoNeighbors;
      int numLcpoNeighbors;
      lcpoNeighborList.nextlist( &lcpoNeighbors, &numLcpoNeighbors );

      for (int j = 0; j < numLcpoNeighbors; j++) {
        Real xj = lcpoNeighbors[j].x;
        Real yj = lcpoNeighbors[j].y;
        Real zj = lcpoNeighbors[j].z;
        Real rj = lcpoNeighbors[j].r;

        // i-j coarse check if too far away
        dxij = xj-xi;
        dyij = yj-yi;
        dzij = zj-zi;
        r2ij = dxij*dxij + dyij*dyij + dzij*dzij;
        FLOPS(7);
        if (r2ij >= cut2 || r2ij < 0.01) { continue; }

        // i-j precise check if too far away
        FLOPS(5)
        BigReal rirj2 = ri+rj;
        rirj2 *= rirj2;
        if ( r2ij >= rirj2 ) { continue; }

        BigReal rij = sqrt(r2ij);
        BigReal rij_1 = 1.f / rij;
          
// S2
        BigReal Aij = calcOverlap(rij, ri, rj);
        AijSum += Aij;
        FLOPS(12)

        //for dAi_drj force calculation
        BigReal dAijdrij = PI*ri*(rij_1*rij_1*(ri*ri-rj*rj)-1);
        BigReal dAijdrijdxj = dAijdrij*dxij*rij_1; // g k' i' l'
        BigReal dAijdrijdyj = dAijdrij*dyij*rij_1;
        BigReal dAijdrijdzj = dAijdrij*dzij*rij_1;
        FLOPS(14)

        BigReal AjkjSum = 0; // i' l'
        BigReal dAjkdrjkdxjSum = 0.0;
        BigReal dAjkdrjkdyjSum = 0.0;
        BigReal dAjkdrjkdzjSum = 0.0;

// for K Atoms
        for (int k = 0; k < numLcpoNeighbors; k++) {
          Real xk = lcpoNeighbors[k].x;
          Real yk = lcpoNeighbors[k].y;
          Real zk = lcpoNeighbors[k].z;
          Real rk = lcpoNeighbors[k].r;

          // i-k coarse check if too far away
          dxik = xk-xi;
          dyik = yk-yi;
          dzik = zk-zi;
          r2ik = dxik*dxik + dyik*dyik + dzik*dzik;
          FLOPS(8)
          if (r2ik >= cut2 || r2ik < 0.01) { continue; }

          // j-k coarse check if too far away
          dxjk = xk-xj;
          dyjk = yk-yj;
          dzjk = zk-zj;
          r2jk = dxjk*dxjk + dyjk*dyjk + dzjk*dzjk;
          FLOPS(8)
          if (r2jk >= cut2 || r2jk < 0.01) { continue; }

          // i-k precise check if too far away
          FLOPS(3)
          BigReal rirk2 = ri+rk;
          rirk2 *= rirk2;
          if ( r2ik >= rirk2 ) { continue; }

          // j-k precise check if too far away
          FLOPS(2)
          BigReal rjrk2 = rj+rk;
          rjrk2 *= rjrk2;
          if ( r2jk >= rjrk2 ) { continue; }
          BigReal rjk  = sqrt(r2jk);

// S3
          BigReal rjk_1 = 1.0/rjk;
          BigReal Ajk = calcOverlap(rjk, rj, rk);
          FLOPS(12)
          AjkSum  += Ajk;
          AjkjSum += Ajk; // i' l'
          FLOPS(5)

// Force dAi_drk
          BigReal dAjkdrjk = PI*rj*rjk_1*(rjk_1*rjk_1*(rj*rj-rk*rk) - 1.f);//ef'
          BigReal dAjkdrjkdxj = -dAjkdrjk*dxjk; // e f h'
          BigReal dAjkdrjkdyj = -dAjkdrjk*dyjk;
          BigReal dAjkdrjkdzj = -dAjkdrjk*dzjk;
          lcpoNeighbors[k].f->x -= -dAjkdrjkdxj*(P3+P4*Aij)*surfTen; // e f
          lcpoNeighbors[k].f->y -= -dAjkdrjkdyj*(P3+P4*Aij)*surfTen;
          lcpoNeighbors[k].f->z -= -dAjkdrjkdzj*(P3+P4*Aij)*surfTen;

          dAjkdrjkdxjSum += dAjkdrjkdxj; // h j'
          dAjkdrjkdyjSum += dAjkdrjkdyj;
          dAjkdrjkdzjSum += dAjkdrjkdzj;
          FLOPS(34)

        } // k atoms
// S4
        AijAjkSum += Aij*AjkjSum;

// Force dAi_drj
        BigReal lastxj = dAijdrijdxj*AjkjSum + Aij*dAjkdrjkdxjSum; // i j
        BigReal lastyj = dAijdrijdyj*AjkjSum + Aij*dAjkdrjkdyjSum;
        BigReal lastzj = dAijdrijdzj*AjkjSum + Aij*dAjkdrjkdzjSum;
        BigReal dAidxj = (P2*dAijdrijdxj + P3*dAjkdrjkdxjSum + P4*lastxj);//ghij
        BigReal dAidyj = (P2*dAijdrijdyj + P3*dAjkdrjkdyjSum + P4*lastyj);
        BigReal dAidzj = (P2*dAijdrijdzj + P3*dAjkdrjkdzjSum + P4*lastzj);
        lcpoNeighbors[j].f->x -= dAidxj*surfTen;
        lcpoNeighbors[j].f->y -= dAidyj*surfTen;
        lcpoNeighbors[j].f->z -= dAidzj*surfTen;

        //for dAi_dri force calculation
        dAijdrijdxiSum -= dAijdrijdxj; // k
        dAijdrijdyiSum -= dAijdrijdyj;
        dAijdrijdziSum -= dAijdrijdzj;
        dAijdrijdxiAjkSum -= dAijdrijdxj*AjkjSum; // l
        dAijdrijdyiAjkSum -= dAijdrijdyj*AjkjSum;
        dAijdrijdziAjkSum -= dAijdrijdzj*AjkjSum;
        FLOPS(41)
      } // j atoms

// Force dAi_dri
      BigReal dAidxi = (P2*dAijdrijdxiSum + P4*dAijdrijdxiAjkSum); // k l
      BigReal dAidyi = (P2*dAijdrijdyiSum + P4*dAijdrijdyiAjkSum);
      BigReal dAidzi = (P2*dAijdrijdziSum + P4*dAijdrijdziAjkSum);
      force[pI]->f[Results::nbond][iIndex].x -= dAidxi*surfTen;
      force[pI]->f[Results::nbond][iIndex].y -= dAidyi*surfTen;
      force[pI]->f[Results::nbond][iIndex].z -= dAidzi*surfTen;

// Atom I Surface Area
      BigReal SAi = P1*S1 + P2*AijSum + P3*AjkSum + P4*AijAjkSum;
      //CkPrintf("SurfArea[%05d] = % 7.3f\n",idi,SAi);
      //SAi = (SAi > 0) ? SAi : 0;
      totalSurfaceArea += SAi;
      FLOPS(22)
    } // for inAtoms
  } // for patches I
#ifdef COUNT_FLOPS
  double t_stop = 1.0*clock()/CLOCKS_PER_SEC;
  CkPrintf("LCPO_TIME_F %7.3f Gflops %9d @ %f\n", 1e-9*flops/(t_stop-t_start),flops, (t_stop-t_start));
#endif

//  end calculation by submitting reduction

  reduction->item(REDUCTION_COMPUTE_CHECKSUM) += 1.;
  reduction->item(REDUCTION_ELECT_ENERGY) += totalSurfaceArea * surfTen;
  reduction->submit();

}//end do Force

doWork()

void ComputeLCPO::doWork ( void  )

virtual

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().

                         {
  LdbCoordinator::Object()->startWork(ldObjHandle);
  for (int i=0; i<8; i++) {
    pos[i] = positionBox[i]->open();
    force[i] = forceBox[i]->open();
    posExt[i] = patch[i]->getCompAtomExtInfo();
    lcpoType[i] = lcpoTypeBox[i]->open();
  }

  doForce();

 // Inform load balancer
  LdbCoordinator::Object()->endWork(ldObjHandle);

  // Close up boxes
  for (int i=0; i<getNumPatches(); i++) {
    positionBox[i]->close(&pos[i]);
    forceBox[i]->close(&force[i]);
    lcpoTypeBox[i]->close(&lcpoType[i]);
  }
} // doWork

initialize()

void ComputeLCPO::initialize ( void  )

virtual

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.

                             {
  Compute::initialize();
    // How can we tell if BoxOwner has packed up and left?  Need a mechanism
    // to handle this or do we assume the Boxes have been dumped?
    PatchMap *patchMap = PatchMap::Object();
    //Check out Boxes
    for (int i=0; i<8; i++) {
      //invalid patch so don't even checkout boxes
            if (positionBox[i] == NULL) { // We have yet to get boxes
        patch[i] = PatchMap::Object()->patch(patchID[i]);
              if (!(patch[i] = PatchMap::Object()->patch(patchID[i]))) {
                DebugM(5,"invalid patch(" << patchID[i] 
                      << ")  pointer!\n");
              }
        positionBox[i] = patch[i]->registerPositionPickup(this);
        forceBox[i] = patch[i]->registerForceDeposit(this);
        lcpoTypeBox[i] = patch[i]->registerLcpoTypePickup(this);
        // will need to open a box full of lcpo parameters
            }
      numAtoms[i] = patch[i]->getNumAtoms();
    } // for all patches

  // set priority
  basePriority = PATCH_PRIORITY(patchID[0]) + PROXY_RESULTS_PRIORITY;

  //get bounds of inner rectangular prism in octet
  bounds[0][0] = 0.5*(patchMap->min_a(patchID[0])+patchMap->max_a(patchID[0]));
  bounds[1][0] = 0.5*(patchMap->min_b(patchID[0])+patchMap->max_b(patchID[0]));
  bounds[2][0] = 0.5*(patchMap->min_c(patchID[0])+patchMap->max_c(patchID[0]));
  bounds[0][1] = 0.5*(patchMap->min_a(patchID[7])+patchMap->max_a(patchID[7]));
  bounds[1][1] = 0.5*(patchMap->min_b(patchID[7])+patchMap->max_b(patchID[7]));
  bounds[2][1] = 0.5*(patchMap->min_c(patchID[7])+patchMap->max_c(patchID[7]));

  //if only 1 patch in a dimenion, invalidate those patches
  int gsa = patchMap->gridsize_a();
  int gsb = patchMap->gridsize_b();
  int gsc = patchMap->gridsize_c();
  invalidPatch[0] = 0;
  invalidPatch[1] = 0;
  invalidPatch[2] = 0;
  invalidPatch[3] = 0;
  invalidPatch[4] = 0;
  invalidPatch[5] = 0;
  invalidPatch[6] = 0;
  invalidPatch[7] = 0;

  if (gsa==1) {
    //CkPrintf("ONLY 1 PATCH in A DIMENSION!\n");
    invalidPatch[1] = 1;
    invalidPatch[3] = 1;
    invalidPatch[5] = 1;
    invalidPatch[7] = 1;
  }
  if (gsb==1) {
    //CkPrintf("ONLY 1 PATCH in B DIMENSION!\n");
    invalidPatch[2] = 1;
    invalidPatch[3] = 1;
    invalidPatch[6] = 1;
    invalidPatch[7] = 1;
  }
  if (gsc==1) {
    //CkPrintf("ONLY 1 PATCH in C DIMENSION!\n");
    invalidPatch[4] = 1;
    invalidPatch[5] = 1;
    invalidPatch[6] = 1;
    invalidPatch[7] = 1;
  }
  //relative a,b,c index for 8 patches in ComputeLCPO
  int idx[8][3] = {
    { 0, 0, 0},
    { 1, 0, 0},
    { 0, 1, 0},
    { 1, 1, 0},
    { 0, 0, 1},
    { 1, 0, 1},
    { 0, 1, 1},
    { 1, 1, 1}    };
/*
  int i_a = patchMap->index_a(patchID[0]);
  int i_b = patchMap->index_b(patchID[0]);
  int i_c = patchMap->index_c(patchID[0]);
  CkPrintf("VALID[%d,%d,%d]=\n",i_a,i_b,i_c);
*/
  for (int pI = 0; pI < 8; pI++) {
    int iia = patchMap->index_a(patchID[pI]);
    int iib = patchMap->index_b(patchID[pI]);
    int iic = patchMap->index_c(patchID[pI]);
    for (int pJ = 0; pJ < 8; pJ++) {
      int jia = patchMap->index_a(patchID[pJ]);
      int jib = patchMap->index_b(patchID[pJ]);
      int jic = patchMap->index_c(patchID[pJ]);
      if (  ( gsa==1 && (jia>iia) != (idx[pJ][0]>idx[pI][0]) ) ||
            ( gsb==1 && (jib>iib) != (idx[pJ][1]>idx[pI][1]) ) ||
            ( gsc==1 && (jic>iic) != (idx[pJ][2]>idx[pI][2]) ) ||
            ( invalidPatch[pI] ) ||
            ( invalidPatch[pJ] )   )
        valid[pI][pJ] = 0;
      else
        valid[pI][pJ] = 1;
      //CkPrintf("%d ",valid[pI][pJ]);
    }
    //CkPrintf("\n");
  }
  //CkPrintf("\n");

} // initialize

noWork()

int ComputeLCPO::noWork ( )

virtual

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().

                        {

  if ( patch[0]->flags.doNonbonded) {
    return 0;  // work to do, enqueue as usual
  } else {

    // skip all boxes
    for (int i=0; i<8; i++) {
      positionBox[i]->skip();
      forceBox[i]->skip();
      lcpoTypeBox[i]->skip();
    }

    reduction->item(REDUCTION_COMPUTE_CHECKSUM) += 1.;
    reduction->submit();
    LdbCoordinator::Object()->skipWork(ldObjHandle);

    return 1;  // no work to do, do not enqueue
  }
  return 0;
} // noWork

Member Data Documentation

force

Results* ComputeLCPO::force[8]

protected

Definition at line 121 of file ComputeLCPO.h.

Referenced by doForce(), and doWork().

forceBox

Box<Patch,Results>* ComputeLCPO::forceBox[8]

protected

Definition at line 131 of file ComputeLCPO.h.

Referenced by ComputeLCPO(), doWork(), initialize(), noWork(), and ~ComputeLCPO().

invalidPatch

int ComputeLCPO::invalidPatch[8]

protected

Definition at line 118 of file ComputeLCPO.h.

Referenced by doForce(), and initialize().

lcpoType

int* ComputeLCPO::lcpoType[8]

protected

Definition at line 122 of file ComputeLCPO.h.

Referenced by doForce(), and doWork().

lcpoTypeBox

Box<Patch,int>* ComputeLCPO::lcpoTypeBox[8]

protected

Definition at line 132 of file ComputeLCPO.h.

Referenced by ComputeLCPO(), doWork(), initialize(), noWork(), and ~ComputeLCPO().

maxPart

int ComputeLCPO::maxPart

protected

Definition at line 135 of file ComputeLCPO.h.

minPart

int ComputeLCPO::minPart

protected

Definition at line 135 of file ComputeLCPO.h.

Referenced by doForce().

numAtoms

int ComputeLCPO::numAtoms[8]

protected

Definition at line 115 of file ComputeLCPO.h.

Referenced by atomUpdate(), doForce(), initialize(), and ~ComputeLCPO().

numParts

int ComputeLCPO::numParts

protected

Definition at line 135 of file ComputeLCPO.h.

Referenced by doForce().

patch

Patch* ComputeLCPO::patch[8]

protected

Definition at line 126 of file ComputeLCPO.h.

Referenced by atomUpdate(), ComputeLCPO(), doForce(), doWork(), initialize(), noWork(), and ~ComputeLCPO().

patchID

PatchID ComputeLCPO::patchID[8]

protected

Definition at line 128 of file ComputeLCPO.h.

Referenced by ComputeLCPO(), initialize(), and ~ComputeLCPO().

pos

CompAtom* ComputeLCPO::pos[8]

protected

Definition at line 120 of file ComputeLCPO.h.

Referenced by doForce(), and doWork().

posExt

CompAtomExt* ComputeLCPO::posExt[8]

protected

Definition at line 119 of file ComputeLCPO.h.

Referenced by doForce(), and doWork().

positionBox

Box<Patch,CompAtom>* ComputeLCPO::positionBox[8]

protected

Definition at line 130 of file ComputeLCPO.h.

Referenced by ComputeLCPO(), doWork(), initialize(), noWork(), and ~ComputeLCPO().

reduction

SubmitReduction* ComputeLCPO::reduction

protected

Definition at line 137 of file ComputeLCPO.h.

Referenced by ComputeLCPO(), doForce(), noWork(), and ~ComputeLCPO().

step

int ComputeLCPO::step

protected

Definition at line 123 of file ComputeLCPO.h.

Referenced by doForce().

trans

int ComputeLCPO::trans[8]

protected

Definition at line 129 of file ComputeLCPO.h.

Referenced by ComputeLCPO().

valid

int ComputeLCPO::valid[8][8]

protected

Definition at line 116 of file ComputeLCPO.h.

Referenced by doForce(), and initialize().

workArrays

ComputeNonbondedWorkArrays* const ComputeLCPO::workArrays

protected

Definition at line 134 of file ComputeLCPO.h.

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

• ComputeLCPO.h
• ComputeLCPO.C