void ComputeNonbondedPair::initialize() {
ComputePatchPair::initialize();
for (int i=0; i<2; i++) {
avgPositionBox[i] = patch[i]->registerAvgPositionPickup(this);
// BEGIN LA
velocityBox[i] = patch[i]->registerVelocityPickup(this);
// END LA
psiSumBox[i] = patch[i]->registerPsiSumDeposit(this);
intRadBox[i] = patch[i]->registerIntRadPickup(this);
bornRadBox[i] = patch[i]->registerBornRadPickup(this);
dEdaSumBox[i] = patch[i]->registerDEdaSumDeposit(this);
dHdrPrefixBox[i] = patch[i]->registerDHdrPrefixPickup(this);
}
#ifdef NAMD_CUDA
register_cuda_compute_pair(cid, patchID, trans);
#endif
}
void
ComputeMgr::createCompute(ComputeID i, ComputeMap *map)
{
Compute *c;
PatchID pid2[2];
PatchIDList pids;
int trans2[2];
SimParameters *simParams = Node::Object()->simParameters;
PatchID pid8[8];
int trans8[8];
switch ( map->type(i) )
{
case computeNonbondedSelfType:
#ifdef NAMD_CUDA
register_cuda_compute_self(i,map->computeData[i].pids[0].pid);
#elif defined(NAMD_MIC)
#if MIC_SPLIT_WITH_HOST != 0
if (map->directToDevice(i) == 0) {
c = new ComputeNonbondedSelf(i,map->computeData[i].pids[0].pid,
computeNonbondedWorkArrays,
map->partition(i),map->partition(i)+1,
map->numPartitions(i)); // unknown delete
map->registerCompute(i,c);
c->initialize();
} else {
#endif
register_mic_compute_self(i,map->computeData[i].pids[0].pid,map->partition(i),map->numPartitions(i));
#if MIC_SPLIT_WITH_HOST != 0
}
#endif
#else
c = new ComputeNonbondedSelf(i,map->computeData[i].pids[0].pid,
computeNonbondedWorkArrays,
map->partition(i),map->partition(i)+1,
map->numPartitions(i)); // unknown delete
map->registerCompute(i,c);
c->initialize();
#endif
break;
case computeLCPOType:
for (int j = 0; j < 8; j++) {
pid8[j] = map->computeData[i].pids[j].pid;
trans8[j] = map->computeData[i].pids[j].trans;
}
c = new ComputeLCPO(i,pid8,trans8,
computeNonbondedWorkArrays,
map->partition(i),map->partition(i)+1,
map->numPartitions(i), 8);
map->registerCompute(i,c);
c->initialize();
break;
case computeNonbondedPairType:
pid2[0] = map->computeData[i].pids[0].pid;
trans2[0] = map->computeData[i].pids[0].trans;
pid2[1] = map->computeData[i].pids[1].pid;
trans2[1] = map->computeData[i].pids[1].trans;
#ifdef NAMD_CUDA
register_cuda_compute_pair(i,pid2,trans2);
#elif defined(NAMD_MIC)
#if MIC_SPLIT_WITH_HOST != 0
if (map->directToDevice(i) == 0) {
c = new ComputeNonbondedPair(i,pid2,trans2,
computeNonbondedWorkArrays,
map->partition(i),map->partition(i)+1,
map->numPartitions(i)); // unknown delete
map->registerCompute(i,c);
c->initialize();
} else {
#endif
register_mic_compute_pair(i,pid2,trans2,map->partition(i),map->numPartitions(i));
#if MIC_SPLIT_WITH_HOST != 0
}
#endif
#else
c = new ComputeNonbondedPair(i,pid2,trans2,
computeNonbondedWorkArrays,
map->partition(i),map->partition(i)+1,
map->numPartitions(i)); // unknown delete
map->registerCompute(i,c);
c->initialize();
#endif
break;
#ifdef NAMD_CUDA
case computeNonbondedCUDAType:
c = computeNonbondedCUDAObject = new ComputeNonbondedCUDA(i,this); // unknown delete
map->registerCompute(i,c);
c->initialize();
break;
#endif
#ifdef NAMD_MIC
case computeNonbondedMICType:
c = computeNonbondedMICObject = new ComputeNonbondedMIC(i,this); // unknown delete
map->registerCompute(i,c);
c->initialize();
break;
#endif
case computeExclsType:
PatchMap::Object()->basePatchIDList(CkMyPe(),pids);
c = new ComputeExcls(i,pids); // unknown delete
map->registerCompute(i,c);
c->initialize();
break;
case computeBondsType:
PatchMap::Object()->basePatchIDList(CkMyPe(),pids);
c = new ComputeBonds(i,pids); // unknown delete
map->registerCompute(i,c);
c->initialize();
break;
case computeAnglesType:
PatchMap::Object()->basePatchIDList(CkMyPe(),pids);
c = new ComputeAngles(i,pids); // unknown delete
map->registerCompute(i,c);
c->initialize();
break;
case computeDihedralsType:
PatchMap::Object()->basePatchIDList(CkMyPe(),pids);
c = new ComputeDihedrals(i,pids); // unknown delete
map->registerCompute(i,c);
c->initialize();
break;
case computeImpropersType:
PatchMap::Object()->basePatchIDList(CkMyPe(),pids);
c = new ComputeImpropers(i,pids); // unknown delete
map->registerCompute(i,c);
c->initialize();
break;
case computeTholeType:
PatchMap::Object()->basePatchIDList(CkMyPe(),pids);
c = new ComputeThole(i,pids); // unknown delete
map->registerCompute(i,c);
c->initialize();
break;
case computeAnisoType:
PatchMap::Object()->basePatchIDList(CkMyPe(),pids);
c = new ComputeAniso(i,pids); // unknown delete
map->registerCompute(i,c);
c->initialize();
break;
case computeCrosstermsType:
PatchMap::Object()->basePatchIDList(CkMyPe(),pids);
c = new ComputeCrossterms(i,pids); // unknown delete
map->registerCompute(i,c);
c->initialize();
break;
case computeSelfExclsType:
c = new ComputeSelfExcls(i,map->computeData[i].pids[0].pid);
map->registerCompute(i,c);
c->initialize();
break;
case computeSelfBondsType:
c = new ComputeSelfBonds(i,map->computeData[i].pids[0].pid);
map->registerCompute(i,c);
c->initialize();
break;
case computeSelfAnglesType:
c = new ComputeSelfAngles(i,map->computeData[i].pids[0].pid);
map->registerCompute(i,c);
c->initialize();
break;
case computeSelfDihedralsType:
c = new ComputeSelfDihedrals(i,map->computeData[i].pids[0].pid);
map->registerCompute(i,c);
c->initialize();
break;
case computeSelfImpropersType:
c = new ComputeSelfImpropers(i,map->computeData[i].pids[0].pid);
map->registerCompute(i,c);
c->initialize();
break;
case computeSelfTholeType:
c = new ComputeSelfThole(i,map->computeData[i].pids[0].pid);
map->registerCompute(i,c);
c->initialize();
break;
case computeSelfAnisoType:
c = new ComputeSelfAniso(i,map->computeData[i].pids[0].pid);
map->registerCompute(i,c);
c->initialize();
break;
case computeSelfCrosstermsType:
c = new ComputeSelfCrossterms(i,map->computeData[i].pids[0].pid);
map->registerCompute(i,c);
c->initialize();
break;
#ifdef DPMTA
case computeDPMTAType:
c = new ComputeDPMTA(i); // unknown delete
map->registerCompute(i,c);
c->initialize();
break;
#endif
#ifdef DPME
case computeDPMEType:
c = computeDPMEObject = new ComputeDPME(i,this); // unknown delete
map->registerCompute(i,c);
c->initialize();
break;
#endif
case optPmeType:
c = new OptPmeCompute(i); // unknown delete
map->registerCompute(i,c);
c->initialize();
break;
case computePmeType:
c = new ComputePme(i,map->computeData[i].pids[0].pid); // unknown delete
map->registerCompute(i,c);
c->initialize();
break;
case computeEwaldType:
c = computeEwaldObject = new ComputeEwald(i,this); // unknown delete
map->registerCompute(i,c);
c->initialize();
break;
case computeFullDirectType:
c = new ComputeFullDirect(i); // unknown delete
map->registerCompute(i,c);
c->initialize();
break;
case computeGlobalType:
c = computeGlobalObject = new ComputeGlobal(i,this); // unknown delete
map->registerCompute(i,c);
c->initialize();
break;
case computeStirType:
c = new ComputeStir(i,map->computeData[i].pids[0].pid); // unknown delete
map->registerCompute(i,c);
c->initialize();
break;
case computeExtType:
c = new ComputeExt(i); // unknown delete
map->registerCompute(i,c);
c->initialize();
break;
case computeGBISserType: //gbis serial
c = new ComputeGBISser(i);
map->registerCompute(i,c);
c->initialize();
break;
case computeFmmType: // FMM serial
c = new ComputeFmmSerial(i);
map->registerCompute(i,c);
c->initialize();
break;
case computeMsmSerialType: // MSM serial
c = new ComputeMsmSerial(i);
map->registerCompute(i,c);
c->initialize();
break;
#ifdef CHARM_HAS_MSA
case computeMsmMsaType: // MSM parallel long-range part using MSA
c = new ComputeMsmMsa(i);
map->registerCompute(i,c);
c->initialize();
break;
#endif
case computeMsmType: // MSM parallel
c = new ComputeMsm(i);
map->registerCompute(i,c);
c->initialize();
break;
case computeEFieldType:
c = new ComputeEField(i,map->computeData[i].pids[0].pid); // unknown delete
map->registerCompute(i,c);
c->initialize();
break;
/* BEGIN gf */
case computeGridForceType:
c = new ComputeGridForce(i,map->computeData[i].pids[0].pid);
map->registerCompute(i,c);
c->initialize();
break;
/* END gf */
case computeSphericalBCType:
c = new ComputeSphericalBC(i,map->computeData[i].pids[0].pid); // unknown delete
map->registerCompute(i,c);
c->initialize();
break;
case computeCylindricalBCType:
c = new ComputeCylindricalBC(i,map->computeData[i].pids[0].pid); // unknown delete
map->registerCompute(i,c);
c->initialize();
break;
case computeTclBCType:
c = new ComputeTclBC(i); // unknown delete
map->registerCompute(i,c);
c->initialize();
break;
case computeRestraintsType:
c = new ComputeRestraints(i,map->computeData[i].pids[0].pid); // unknown delete
map->registerCompute(i,c);
c->initialize();
break;
case computeConsForceType:
c = new ComputeConsForce(i,map->computeData[i].pids[0].pid);
map->registerCompute(i,c);
c->initialize();
break;
case computeConsTorqueType:
c = new ComputeConsTorque(i,map->computeData[i].pids[0].pid);
map->registerCompute(i,c);
c->initialize();
break;
default:
NAMD_bug("Unknown compute type in ComputeMgr::createCompute().");
break;
}
}
