ComputeNonbondedBase2KNL.h File Reference

Go to the source code of this file.

Defines

#define p_j   (p_1+j)
#define pFlt_j   (pFlt_1+j)
#define lj_pars   (lj_row+lj_index)

Functions

 EXCLUDED (FAST(foo bar)) EXCLUDED(MODIFIED(foo bar)) EXCLUDED(NORMAL(foo bar)) NORMAL(MODIFIED(foo bar)) ALCHPAIR(NOT_ALCHPAIR(foo bar)) for(k=0
 ENERGY (float slow_val=kqq *(knl_scor_ener_table[knl_table_i]*(1.f-knl_diff)+knl_scor_ener_table[knl_table_i+1]*knl_diff);) ENERGY(fullElectEnergy-

Variables

k< npairi;++k){const float
r2=r2list_f[k];const float
r_1=1.f/sqrtf(r2);const float
r_2=r_1 *r_1;const float knl_table_r_1=r_1 > f 
f
const float knl_table_f = (KNL_TABLE_SIZE-2) * knl_table_r_1
const int knl_table_i = knl_table_f
const float knl_diff = knl_table_f - knl_table_i
const int j = pairlisti[k]
const int lj_index = 2 * pFlt_j->vdwType MODIFIED(+ 1)
float kqq = kq_i_f * p_j->charge
register const float p_ij_x = xlist[k]
register const float p_ij_y = ylist[k]
register const float p_ij_z = zlist[k]
const float A = scaling_f * lj_pars->A
const float B = scaling_f * lj_pars->B
float fast_dir = fast_b
float force_r = LAM(lambda_pair *) fast_dir
BigReal tmp_x = force_r * p_ij_x
 f_i_x = tmp_x
f_j x = tmp_x
BigReal tmp_y = force_r * p_ij_y
 f_i_y = tmp_y
f_j y = tmp_y
BigReal tmp_z = force_r * p_ij_z
 f_i_z = tmp_z
f_j z = tmp_z
float slow_b
 slow_b = vdw_b
register float slow_dir = slow_b
float fullforce_r = slow_dir LAM(* lambda_pair)


Define Documentation

#define lj_pars   (lj_row+lj_index)

Definition at line 79 of file ComputeNonbondedBase2KNL.h.

#define p_j   (p_1+j)

Definition at line 63 of file ComputeNonbondedBase2KNL.h.

#define pFlt_j   (pFlt_1+j)

Definition at line 64 of file ComputeNonbondedBase2KNL.h.


Function Documentation

ENERGY ( float  slow_val = kqq *(knl_scor_ener_table[knl_table_i]*(1.f-knl_diff)+knl_scor_ener_table[knl_table_i+1]*knl_diff);  ) 

EXCLUDED ( FAST(foo bar)   )  [pure virtual]

Copyright (c) 1995, 1996, 1997, 1998, 1999, 2000 by The Board of Trustees of the University of Illinois. All rights reserved.


Variable Documentation

const float A = scaling_f * lj_pars->A

Definition at line 99 of file ComputeNonbondedBase2KNL.h.

const float B = scaling_f * lj_pars->B

Definition at line 100 of file ComputeNonbondedBase2KNL.h.

k<npairi; ++k) { const float r2 = r2list_f[k]; const float r_1 = 1.f / sqrtf(r2); const float r_2 = r_1 * r_1; const float knl_table_r_1 = r_1 > f f

Definition at line 56 of file ComputeNonbondedBase2KNL.h.

Referenced by angleForce(), anterpolation(), ComputeNonbondedCUDA::build_force_table(), buildForceAndEnergyTable(), Calc_dEda_Pair(), calcForceEnergy(), calcGBISPhase(), PmeRealSpaceCompute::calcGridCoord(), colvarproxy_namd::calculate(), PmeRealSpace::compute_forces(), OptPmeRealSpace::compute_forces(), compute_forces_order4_helper(), PmeRealSpace::compute_forces_order4_partial(), ExclElem::computeForce(), CrosstermElem::computeForce(), crosstermForce(), cuda_pme_charges_batched_dev(), cuda_pme_charges_dev(), cuda_pme_forces_dev(), ComputeMsmMgr::d_stencil_1d(), dh0(), dh1(), dh4(), distsq(), ComputeSphericalBC::doForce(), ComputeRestraints::doForce(), ComputeCylindricalBC::doForce(), ComputeNonbondedCUDA::doWork(), dumpbench(), exclusionForce(), fep_vdw_forceandenergies(), ProxyCombinedResultMsg::fromRaw(), gather_force(), GBIS_P1_Kernel(), GBIS_P2_Kernel(), GBIS_P3_Kernel(), GlobalMasterIMD::get_vmd_forces(), GromacsTopFile::GromacsTopFile(), h0(), h1(), h3(), ComputePmeMgr::initialize_computes(), interpolation(), MassToRadius(), MassToScreen(), memusage_proc_self_stat(), Sequencer::minimizeMoveDownhill(), infostream::operator<<(), datastream::operator<<(), Parameters::Parameters(), reallocate_device_T(), reallocate_host_T(), ComputePmeMgr::recvGrid(), ComputeQMMgr::recvPntChrg(), Output::recvReplicaDcdData(), Output::recvReplicaDcdInit(), ComputeGlobal::recvResults(), ComputeMap::saveComputeMap(), ComputeMsmSerial::saveResults(), ComputeMsm::saveResults(), ComputeGBISser::saveResults(), ComputeFmmSerial::saveResults(), ComputeExt::saveResults(), scale_forces(), ComputeNonbondedUtil::select(), SELF(), ComputePmeMgr::sendUngridSubset(), spatial_hashing(), ComputeMsmMgr::stencil_1d(), ComputeQMMgr::storeQMRes(), CollectionMgr::submitForces(), Sequencer::submitMinimizeReductions(), ProxyCombinedResultMsg::toRaw(), OptPmeCompute::ungridForces_finalize(), and ProxyResultMsg::unpack().

f_i_x = tmp_x

Definition at line 210 of file ComputeNonbondedBase2KNL.h.

Referenced by SELF().

f_i_y = tmp_y

Definition at line 214 of file ComputeNonbondedBase2KNL.h.

Referenced by SELF().

f_i_z = tmp_z

Definition at line 218 of file ComputeNonbondedBase2KNL.h.

Referenced by SELF().

float fast_dir = fast_b

Definition at line 205 of file ComputeNonbondedBase2KNL.h.

float force_r = LAM(lambda_pair *) fast_dir

Definition at line 207 of file ComputeNonbondedBase2KNL.h.

float fullforce_r = slow_dir LAM(* lambda_pair)

Definition at line 249 of file ComputeNonbondedBase2KNL.h.

const int j = pairlisti[k]

Definition at line 61 of file ComputeNonbondedBase2KNL.h.

const float knl_diff = knl_table_f - knl_table_i

Definition at line 59 of file ComputeNonbondedBase2KNL.h.

const float knl_table_f = (KNL_TABLE_SIZE-2) * knl_table_r_1

Definition at line 57 of file ComputeNonbondedBase2KNL.h.

const int knl_table_i = knl_table_f

Definition at line 58 of file ComputeNonbondedBase2KNL.h.

float kqq = kq_i_f * p_j->charge

Definition at line 91 of file ComputeNonbondedBase2KNL.h.

Referenced by ExclElem::computeForce().

const int lj_index = 2 * pFlt_j->vdwType MODIFIED(+ 1)

Definition at line 78 of file ComputeNonbondedBase2KNL.h.

register const float p_ij_x = xlist[k]

Definition at line 95 of file ComputeNonbondedBase2KNL.h.

register const float p_ij_y = ylist[k]

Definition at line 96 of file ComputeNonbondedBase2KNL.h.

register const float p_ij_z = zlist[k]

Definition at line 97 of file ComputeNonbondedBase2KNL.h.

slow_b = vdw_b

Definition at line 245 of file ComputeNonbondedBase2KNL.h.

float slow_b

Initial value:

 kqq * ( knl_scor_grad_table[knl_table_i] * (1.f-knl_diff) +
                             knl_scor_grad_table[knl_table_i+1] * knl_diff )

Definition at line 225 of file ComputeNonbondedBase2KNL.h.

Referenced by ExclElem::computeForce().

register float slow_dir = slow_b

Definition at line 248 of file ComputeNonbondedBase2KNL.h.

Referenced by ExclElem::computeForce().

BigReal tmp_x = force_r * p_ij_x

Definition at line 209 of file ComputeNonbondedBase2KNL.h.

BigReal tmp_y = force_r * p_ij_y

Definition at line 213 of file ComputeNonbondedBase2KNL.h.

BigReal tmp_z = force_r * p_ij_z

Definition at line 217 of file ComputeNonbondedBase2KNL.h.

f_j x = tmp_x

Definition at line 211 of file ComputeNonbondedBase2KNL.h.

Referenced by ComputeNonbondedCUDA::build_exclusions(), ComputeNonbondedCUDA::build_force_table(), buildSortKeys(), calc_theta_dtheta(), ComputeQMMgr::calcMOPAC(), ComputeQMMgr::calcORCA(), ComputeQMMgr::calcUSR(), eABF1D::calpmf(), GridforceFullSubGrid::compute_b(), compute_b_spline(), OptPmeRealSpace::compute_forces(), GridforceFullBaseGrid::compute_VdV(), GromacsPairElem::computeForce(), BondElem::computeForce(), ProxyPatch::depositCombinedResultMsg(), ProxyPatch::depositCombinedResultRawMsg(), diheComp(), ComputeSphericalBC::doForce(), ComputeCylindricalBC::doForce(), HomePatch::doGroupSizeCheck(), OptPmeCompute::doWork(), ComputeQM::doWork(), ComputePme::doWork(), ComputeMsmSerial::doWork(), ComputeMsm::doWork(), ComputeGlobal::doWork(), ComputeGBISser::doWork(), ComputeFullDirect::doWork(), ComputeFmmSerial::doWork(), ComputeExt::doWork(), ComputeEwald::doWork(), dumpbench(), PmeAtomFiler::fileAtoms(), ProxyCombinedResultMsg::fromRaw(), gather_force(), GBIS_P2_Kernel(), GBIS_P3_Kernel(), PDB::get_all_positions(), PmePencilX::initBlockSizes(), PmePencilXY::initBlockSizes(), OptPmeMgr::initialize(), OptPmePencilMapZ::initialize(), OptPmePencilMapY::initialize(), CudaPmePencilXY::initializeDevice(), maxHeap::insert(), minHeap::insert(), MatrixFitRMS(), ComputePmeCUDADevice::mergeForcesOnPatch(), Controller::minimize(), Node::Node(), obj_transabout(), obj_transvec(), obj_transvecinv(), pe_sortop_coord_x::operator()(), ComputeQM::processFullQM(), ComputeQMMgr::procQMRes(), HomePatch::rattle1(), Parameters::read_energy_type_cubspline(), eABF1D::readfile(), HomePatch::receiveResults(), recursive_bisect_coord(), ComputeMsmSerialMgr::recvCoord(), ComputeExtMgr::recvCoord(), ComputeGlobal::recvResults(), ComputeMsmSerial::saveResults(), ComputeFmmSerial::saveResults(), scale_coordinates(), scale_forces(), scale_n_copy_coordinates(), ComputeNonbondedUtil::select(), SELF(), GlobalMasterIMD::send_fcoords(), PDB::set_all_positions(), settle1(), settle1_SIMD(), spread_charge_kernel(), storeForces(), Tcl_loadCoords(), ProxyCombinedResultMsg::toRaw(), OptPmeCompute::ungridForces_finalize(), ProxyResultMsg::unpack(), ParallelIOMgr::updateMolInfo(), writeComplexToDisk(), writeHostComplexToDisk(), and writeResult().

f_j y = tmp_y

Definition at line 215 of file ComputeNonbondedBase2KNL.h.

Referenced by CudaComputeNonbonded::assignPatchesOnPe(), buildSortKeys(), calc_theta_dtheta(), ComputeQMMgr::calcMOPAC(), ComputeQMMgr::calcORCA(), ComputeQMMgr::calcUSR(), eABF1D::calpmf(), GridforceFullSubGrid::compute_b(), compute_b_spline(), OptPmeRealSpace::compute_forces(), GridforceFullBaseGrid::compute_VdV(), HomePatch::doGroupSizeCheck(), dumpbench(), PmeAtomFiler::fileAtoms(), gather_force(), GBIS_P2_Kernel(), GBIS_P3_Kernel(), PmePencilY::initBlockSizes(), OptPmeMgr::initialize(), OptPmePencilMapZ::initialize(), OptPmePencilMapX::initialize(), ComputePmeCUDADevice::initialize(), CudaPmePencilY::initializeDevice(), ComputePmeCUDADevice::initializePatches(), mollify(), Node::Node(), obj_transabout(), obj_transvec(), obj_transvecinv(), pe_sortop_coord_y::operator()(), ComputeQMMgr::procQMRes(), eABF1D::readfile(), recursive_bisect_coord(), ComputePmeCUDADevice::recvAtoms(), ComputePmeCUDADevice::recvAtomsFromNeighbor(), ComputeExtMgr::recvCoord(), ComputePmeCUDADevice::recvForcesFromNeighbor(), scale_coordinates(), scale_n_copy_coordinates(), SELF(), ComputePmeCUDADevice::sendAtomsToNeighbors(), ComputePmeCUDADevice::sendForcesToNeighbors(), PDB::set_all_positions(), spread_charge_kernel(), storeForces(), Tcl_loadCoords(), ProxyCombinedResultMsg::toRaw(), ParallelIOMgr::updateMolInfo(), writeComplexToDisk(), writeHostComplexToDisk(), and writeResult().

f_j z = tmp_z

Definition at line 219 of file ComputeNonbondedBase2KNL.h.

Referenced by calc_theta_dtheta(), ComputeQMMgr::calcMOPAC(), ComputeQMMgr::calcORCA(), ComputeQMMgr::calcUSR(), GridforceFullSubGrid::compute_b(), compute_b_spline(), OptPmeRealSpace::compute_forces(), GridforceFullBaseGrid::compute_VdV(), HomePatch::doGroupSizeCheck(), dumpbench(), PmeAtomFiler::fileAtoms(), gather_force(), GBIS_P2_Kernel(), GBIS_P3_Kernel(), HomePatch::hardWallDrude(), PmePencilZ::initBlockSizes(), OptPmeMgr::initialize(), OptPmePencilMapY::initialize(), OptPmePencilMapX::initialize(), ComputePmeCUDADevice::initialize(), CudaPmePencilZ::initializeDevice(), ComputePmeCUDADevice::initializePatches(), Node::Node(), obj_transabout(), obj_transvec(), obj_transvecinv(), ComputeQMMgr::procQMRes(), HomePatch::rattle1old(), ComputePmeCUDADevice::recvAtoms(), ComputePmeCUDADevice::recvAtomsFromNeighbor(), ComputeExtMgr::recvCoord(), ComputePmeCUDADevice::recvForcesFromNeighbor(), scale_coordinates(), scale_n_copy_coordinates(), SELF(), ComputePmeCUDADevice::sendAtomsToNeighbors(), ComputePmeCUDADevice::sendForcesToNeighbors(), PDB::set_all_positions(), spread_charge_kernel(), storeForces(), Sequencer::submitHalfstep(), Tcl_loadCoords(), ProxyCombinedResultMsg::toRaw(), ParallelIOMgr::updateMolInfo(), and writeResult().


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