NAMD
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#include <Controller.h>
Classes | |
struct | checkpoint |
struct | CthThreadWrapper |
Public Member Functions | |
Controller (NamdState *s) | |
virtual | ~Controller (void) |
void | run (void) |
void | awaken (void) |
void | resumeAfterTraceBarrier (int) |
BigReal | getTIderivative (void) const |
void | resetMovingAverage () |
void | stochRescaleVelocities (int) |
double | stochRescaleCoefficient () |
Public Attributes | |
BigReal | accelMDdV |
int | stochRescale_count |
BigReal | stochRescaleTimefactor |
Protected Types | |
enum | mc_axis_pick { MC_X = 0, MC_Y, MC_Z, MC_AXIS_TOTAL } |
Protected Member Functions | |
virtual void | algorithm (void) |
void | integrate (int) |
void | minimize () |
void | receivePressure (int step, int minimize=0) |
void | calcPressure (int step, int minimize, const Tensor &virial_normal_in, const Tensor &virial_nbond_in, const Tensor &virial_slow_in, const Tensor &intVirial_normal, const Tensor &intVirial_nbond, const Tensor &intVirial_slow, const Vector &extForce_normal, const Vector &extForce_nbond, const Vector &extForce_slow) |
void | compareChecksums (int, int=0) |
BigReal | getTotalPotentialEnergy (int step) |
void | printTiming (int) |
void | printMinimizeEnergies (int) |
void | printDynamicsEnergies (int) |
void | printEnergies (int step, int minimize) |
void | printFepMessage (int) |
void | printTiMessage (int) |
void | enqueueCollections (int) |
void | correctMomentum (int step) |
void | rescaleVelocities (int) |
void | reassignVelocities (int) |
void | tcoupleVelocities (int) |
void | berendsenPressure (int) |
void | langevinPiston1 (int) |
void | langevinPiston2 (int) |
void | monteCarloPressure_prepare (int) |
void | monteCarloPressure_accept (int) |
void | multigratorPressure (int step, int callNumber) |
void | multigratorTemperature (int step, int callNumber) |
BigReal | multigatorCalcEnthalpy (BigReal potentialEnergy, int step, int minimize) |
void | rebalanceLoad (int) |
void | cycleBarrier (int, int) |
void | traceBarrier (int, int) |
void | suspend (void) |
void | terminate (void) |
void | outputExtendedSystem (int step) |
void | writeExtendedSystemLabels (ofstream_namd &file) |
void | writeExtendedSystemData (int step, ofstream_namd &file) |
void | outputFepEnergy (int step) |
void | writeFepEnergyData (int step, ofstream_namd &file) |
void | outputTiEnergy (int step) |
BigReal | computeAlchWork (const int step) |
void | writeTiEnergyData (int step, ofstream_namd &file) |
void | recvCheckpointReq (const char *key, int task, checkpoint &cp) |
void | recvCheckpointAck (checkpoint &cp) |
void | calc_accelMDG_mean_std (BigReal testV, int step_n, BigReal *Vmax, BigReal *Vmin, BigReal *Vavg, BigReal *M2, BigReal *sigmaV) |
void | calc_accelMDG_E_k (int iE, int V_n, BigReal sigma0, BigReal Vmax, BigReal Vmin, BigReal Vavg, BigReal sigmaV, BigReal *k0, BigReal *k, BigReal *E, int *iEused, char *warn) |
void | calc_accelMDG_force_factor (BigReal k, BigReal E, BigReal testV, Tensor vir_orig, BigReal *dV, BigReal *factor, Tensor *vir) |
void | write_accelMDG_rest_file (int step_n, char type, int V_n, BigReal Vmax, BigReal Vmin, BigReal Vavg, BigReal sigmaV, BigReal M2, BigReal E, BigReal k, bool write_topic, bool lasttime) |
void | rescaleaccelMD (int step, int minimize=0) |
void | adaptTempInit (int step) |
void | adaptTempUpdate (int step, int minimize=0) |
void | adaptTempWriteRestart (int step) |
Friends | |
class | ScriptTcl |
class | Node |
class | CheckpointMsg |
Definition at line 106 of file Controller.h.
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MC_X | |
MC_Y | |
MC_Z | |
MC_AXIS_TOTAL |
Definition at line 309 of file Controller.h.
Controller::Controller | ( | NamdState * | s | ) |
Definition at line 177 of file Controller.C.
References SimParameters::accelMDOn, amd_reduction, avg_count, AVGXY, ControllerState::berendsenPressure_avg, ControllerState::berendsenPressure_count, BOLTZMANN, bondedEnergy_ti_1, bondedEnergy_ti_2, broadcast, checkpoint_stored, cumAlchWork, drudeBondTemp, drudeBondTempAvg, SimParameters::dt, electEnergy_ti_1, electEnergy_ti_2, electEnergySlow_ti_1, electEnergySlow_ti_2, groupPressure_avg, groupPressure_tavg, heat, Tensor::identity(), langevinPiston_origStrainRate, ControllerState::langevinPiston_strainRate, ljEnergy_ti_1, ljEnergy_ti_2, mc_accept, MC_AXIS_TOTAL, mc_totalAccept, mc_totalTry, mc_trial, min_reduction, Node::molecule, ControllerState::monteCarloMaxVolume, SimParameters::monteCarloMaxVolume, SimParameters::monteCarloPressureOn, MULTIGRATOR_REDUCTION_MAX_RESERVED, SimParameters::multigratorNoseHooverChainLength, multigratorNu, multigratorNuT, multigratorOmega, SimParameters::multigratorOn, multigratorReduction, SimParameters::multigratorTemperatureRelaxationTime, SimParameters::multigratorTemperatureTarget, multigratorXi, multigratorZeta, Molecule::num_deg_freedom(), PatchMap::Object(), Node::Object(), ReductionMgr::Object(), origLattice, ppbonded, ppint, ppnonbonded, pressure_avg, pressure_tavg, SimParameters::pressureProfileAtomTypes, pressureProfileAverage, pressureProfileCount, SimParameters::pressureProfileEwaldOn, SimParameters::pressureProfileFreq, SimParameters::pressureProfileOn, pressureProfileSlabs, SimParameters::pressureProfileSlabs, random, SimParameters::randomSeed, reduction, REDUCTIONS_AMD, REDUCTIONS_BASIC, REDUCTIONS_MINIMIZER, REDUCTIONS_MULTIGRATOR, REDUCTIONS_PPROF_BONDED, REDUCTIONS_PPROF_INTERNAL, REDUCTIONS_PPROF_NONBONDED, rescaleVelocities_numTemps, rescaleVelocities_sumTemps, simParams, ControllerState::smooth2_avg, Random::split(), state, stochRescale_count, SimParameters::stochRescaleFreq, SimParameters::stochRescaleOn, SimParameters::stochRescalePeriod, stochRescaleTimefactor, SimParameters::strainRate, SimParameters::strainRate2, submit_reduction, Tensor::symmetric(), tavg_count, temp_avg, totalEnergy0, SimParameters::useConstantRatio, SimParameters::useFlexibleCell, ReductionMgr::willRequire(), ReductionMgr::willSubmit(), Vector::x, XXXBIGREAL, Vector::y, and Vector::z.
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Definition at line 321 of file Controller.C.
References amd_reduction, broadcast, min_reduction, multigratorReduction, ppbonded, ppint, ppnonbonded, pressureProfileAverage, random, reduction, and submit_reduction.
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Definition at line 2925 of file Controller.C.
References adaptTempAutoDt, SimParameters::adaptTempAutoDt, adaptTempBetaMax, adaptTempBetaMin, adaptTempBetaN, adaptTempBins, SimParameters::adaptTempBins, adaptTempCg, SimParameters::adaptTempCgamma, adaptTempDBeta, adaptTempDt, SimParameters::adaptTempDt, adaptTempDTave, adaptTempDTavenum, adaptTempDtMax, adaptTempDtMin, SimParameters::adaptTempInFile, SimParameters::adaptTempOn, adaptTempPotEnergyAve, adaptTempPotEnergyAveDen, adaptTempPotEnergyAveNum, adaptTempPotEnergySamples, adaptTempPotEnergyVar, adaptTempPotEnergyVarNum, adaptTempRestartFile, SimParameters::adaptTempRestartFile, SimParameters::adaptTempRestartFreq, adaptTempT, SimParameters::adaptTempTmax, SimParameters::adaptTempTmin, endi(), iINFO(), SimParameters::initialTemp, iout, SimParameters::langevinOn, SimParameters::langevinTemp, NAMD_backup_file(), NAMD_die(), ofstream_namd::open(), SimParameters::rescaleFreq, SimParameters::rescaleTemp, and simParams.
Referenced by adaptTempUpdate().
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Definition at line 3051 of file Controller.C.
References adaptTempAutoDt, adaptTempBetaMax, adaptTempBetaMin, adaptTempBetaN, adaptTempBin, adaptTempBins, adaptTempCg, adaptTempDBeta, SimParameters::adaptTempDebug, adaptTempDt, adaptTempDTave, adaptTempDTavenum, adaptTempDtMax, adaptTempDtMin, ControllerBroadcasts::adaptTemperature, SimParameters::adaptTempFreq, adaptTempInit(), SimParameters::adaptTempLastStep, SimParameters::adaptTempOn, SimParameters::adaptTempOutFreq, adaptTempPotEnergyAve, adaptTempPotEnergyAveDen, adaptTempPotEnergyAveNum, adaptTempPotEnergySamples, adaptTempPotEnergyVar, adaptTempPotEnergyVarNum, SimParameters::adaptTempRandom, adaptTempT, adaptTempWriteRestart(), BOLTZMANN, broadcast, endi(), SimParameters::firstTimestep, Random::gaussian(), iout, iWARN(), kineticEnergy, minimize(), SimpleBroadcastObject< T >::publish(), random, simParams, totalEnergy, and Random::uniform().
Referenced by integrate().
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Definition at line 3025 of file Controller.C.
References adaptTempBetaMax, adaptTempBetaMin, adaptTempBins, adaptTempCg, adaptTempDt, SimParameters::adaptTempOn, adaptTempPotEnergyAve, adaptTempPotEnergyAveDen, adaptTempPotEnergyAveNum, adaptTempPotEnergySamples, adaptTempPotEnergyVar, adaptTempPotEnergyVarNum, adaptTempRestartFile, SimParameters::adaptTempRestartFreq, adaptTempT, endi(), ofstream_namd::flush(), iout, and simParams.
Referenced by adaptTempUpdate().
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Definition at line 362 of file Controller.C.
References BackEnd::awaken(), broadcast, checkpoint_lattice, checkpoint_state, checkpoint_stored, checkpoints, END_OF_RUN, endi(), enqueueCollections(), EVAL_MEASURE, FILE_OUTPUT, SimParameters::firstTimestep, FORCE_OUTPUT, SimpleBroadcastObject< T >::get(), SimParameters::initialTemp, integrate(), iout, Controller::checkpoint::lattice, minimize(), NAMD_bug(), NAMD_die(), Node::Object(), outputExtendedSystem(), SCRIPT_ATOMRECV, SCRIPT_ATOMSEND, SCRIPT_ATOMSENDRECV, SCRIPT_CHECKPOINT, SCRIPT_CHECKPOINT_FREE, SCRIPT_CHECKPOINT_LOAD, SCRIPT_CHECKPOINT_STORE, SCRIPT_CHECKPOINT_SWAP, SCRIPT_CONTINUE, SCRIPT_END, SCRIPT_FORCEOUTPUT, SCRIPT_MEASURE, SCRIPT_MINIMIZE, SCRIPT_OUTPUT, SCRIPT_REINITVELS, SCRIPT_RESCALESOLUTECHARGES, SCRIPT_RESCALEVELS, SCRIPT_REVERT, SCRIPT_RUN, SimParameters::scriptArg1, ControllerBroadcasts::scriptBarrier, SimParameters::scriptIntArg1, SimParameters::scriptStringArg1, Node::sendCheckpointReq(), simParams, state, Controller::checkpoint::state, msm::swap(), and terminate().
void Controller::awaken | ( | void | ) |
Definition at line 354 of file Controller.C.
References Controller::CthThreadWrapper::thread.
Referenced by LdbCoordinator::awakenSequencers(), resumeAfterTraceBarrier(), and run().
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Definition at line 1357 of file Controller.C.
References ControllerState::berendsenPressure_avg, ControllerState::berendsenPressure_count, SimParameters::berendsenPressureCompressibility, SimParameters::berendsenPressureFreq, SimParameters::berendsenPressureOn, SimParameters::berendsenPressureRelaxationTime, SimParameters::berendsenPressureTarget, broadcast, controlPressure, Tensor::diagonal(), SimParameters::dt, endi(), Tensor::identity(), iERROR(), iout, LIMIT_SCALING, ControllerBroadcasts::positionRescaleFactor, SimpleBroadcastObject< T >::publish(), Lattice::rescale(), simParams, state, Tensor::xx, Tensor::yy, and Tensor::zz.
Referenced by integrate().
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Definition at line 2102 of file Controller.C.
References Lattice::a(), SimParameters::accelMDOn, AVGXY, Lattice::b(), Lattice::c(), controlPressure, controlPressure_nbond, controlPressure_normal, controlPressure_slow, SimParameters::CUDASOAintegrate, Tensor::diagonal(), SimParameters::getCurrentLambda(), Molecule::getVirialTailCorr(), groupPressure, groupPressure_nbond, groupPressure_normal, groupPressure_slow, Tensor::identity(), SimParameters::isMultiTimeStepping(), SimParameters::LJcorrection, SimParameters::LJcorrectionAlt, minimize(), NAMD_bug(), nbondFreq, Node::Object(), Lattice::origin(), outer(), pressure, pressure_amd, pressure_nbond, pressure_normal, pressure_slow, simParams, slowFreq, state, SimParameters::useConstantRatio, SimParameters::useFlexibleCell, SimParameters::useGroupPressure, virial_amd, Lattice::volume(), Vector::x, Tensor::xx, Tensor::xy, Tensor::xz, Vector::y, Tensor::yx, Tensor::yy, Tensor::yz, Vector::z, Tensor::zx, Tensor::zy, and Tensor::zz.
Referenced by multigratorPressure(), and receivePressure().
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Definition at line 3349 of file Controller.C.
References computeChecksum, SimParameters::CUDASOAintegrate, endi(), SimParameters::fullElectFrequency, SimParameters::goGroPair, iERROR(), iINFO(), iout, RequireReduction::item(), NodeReduction::item(), iWARN(), marginViolations, Node::molecule, SimParameters::mollyOn, NAMD_bug(), nodeReduction, Molecule::numAtoms, Molecule::numCalcAngles, Molecule::numCalcAnisos, Molecule::numCalcBonds, Molecule::numCalcCrossterms, Molecule::numCalcDihedrals, Molecule::numCalcExclusions, Molecule::numCalcFullExclusions, Molecule::numCalcImpropers, Molecule::numCalcTholes, Node::Object(), SimParameters::outputPairlists, pairlistWarnings, SimParameters::qmForcesOn, reduction, REDUCTION_ANGLE_CHECKSUM, REDUCTION_ANISO_CHECKSUM, REDUCTION_ATOM_CHECKSUM, REDUCTION_BOND_CHECKSUM, REDUCTION_COMPUTE_CHECKSUM, REDUCTION_CROSSTERM_CHECKSUM, REDUCTION_DIHEDRAL_CHECKSUM, REDUCTION_EXCLUSION_CHECKSUM, REDUCTION_EXCLUSION_CHECKSUM_CUDA, REDUCTION_IMPROPER_CHECKSUM, REDUCTION_MARGIN_VIOLATIONS, REDUCTION_PAIRLIST_WARNINGS, REDUCTION_STRAY_CHARGE_ERRORS, REDUCTION_THOLE_CHECKSUM, simParams, and slowFreq.
Referenced by getTotalPotentialEnergy(), printDynamicsEnergies(), and printMinimizeEnergies().
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Definition at line 4924 of file Controller.C.
References bondedEnergy_ti_1, bondedEnergy_ti_2, electEnergy_ti_1, electEnergy_ti_2, electEnergyPME_ti_1, electEnergyPME_ti_2, electEnergySlow_ti_1, electEnergySlow_ti_2, SimParameters::getBondLambda(), SimParameters::getCurrentLambda(), SimParameters::getElecLambda(), SimParameters::getVdwLambda(), ljEnergy_ti_1, ljEnergy_ti_2, and simParams.
Referenced by printEnergies().
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Definition at line 1684 of file Controller.C.
References broadcast, SimParameters::CUDASOAintegrate, endi(), iERROR(), iout, RequireReduction::item(), NodeReduction::item(), Vector::length2(), ControllerBroadcasts::momentumCorrection, NAMD_die(), nodeReduction, SimpleBroadcastObject< T >::publish(), reduction, REDUCTION_MOMENTUM_MASS, simParams, slowFreq, Vector::x, Vector::y, and Vector::z.
Referenced by integrate().
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Definition at line 5214 of file Controller.C.
References broadcast, and namdWallTimer().
Referenced by integrate().
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Definition at line 4674 of file Controller.C.
References collection, Output::coordinateNeeded(), CollectionMaster::enqueueForces(), CollectionMaster::enqueuePositions(), CollectionMaster::enqueuePositionsDcdSelection(), CollectionMaster::enqueueVelocities(), Output::forceNeeded(), state, and Output::velocityNeeded().
Referenced by algorithm(), integrate(), and minimize().
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Definition at line 122 of file Controller.h.
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Definition at line 3746 of file Controller.C.
References compareChecksums(), SimParameters::CUDASOAintegrate, electEnergy, electEnergySlow, SimParameters::getCurrentLambda(), Molecule::getEnergyTailCorr(), RequireReduction::item(), NodeReduction::item(), SimParameters::LJcorrection, ljEnergy, Node::molecule, NAMD_bug(), nbondFreq, nodeReduction, Node::Object(), reduction, REDUCTION_ANGLE_ENERGY, REDUCTION_BC_ENERGY, REDUCTION_BOND_ENERGY, REDUCTION_CROSSTERM_ENERGY, REDUCTION_DIHEDRAL_ENERGY, REDUCTION_ELECT_ENERGY, REDUCTION_ELECT_ENERGY_SLOW, REDUCTION_IMPROPER_ENERGY, REDUCTION_LJ_ENERGY, REDUCTION_MISC_ENERGY, simParams, slowFreq, state, and Lattice::volume().
Referenced by monteCarloPressure_accept(), and monteCarloPressure_prepare().
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Definition at line 514 of file Controller.C.
References adaptTempUpdate(), berendsenPressure(), correctMomentum(), SimParameters::CUDASOAintegrate, cycleBarrier(), enqueueCollections(), eventEndOfTimeStep, SimParameters::firstTimestep, SimParameters::fullElectFrequency, langevinPiston1(), langevinPiston2(), multigratorPressure(), multigratorTemperature(), SimParameters::N, nbondFreq, SimParameters::nonbondedFrequency, SimParameters::numTraceSteps, Node::Object(), outputExtendedSystem(), outputFepEnergy(), outputTiEnergy(), printDynamicsEnergies(), printFepMessage(), printTiMessage(), reassignVelocities(), rebalanceLoad(), receivePressure(), rescaleaccelMD(), rescaleVelocities(), SCRIPT_RUN, simParams, slowFreq, SimParameters::statsOn, SimParameters::stepsPerCycle, stochRescaleVelocities(), tcoupleVelocities(), traceBarrier(), SimParameters::traceStartStep, and SimParameters::zeroMomentum.
Referenced by algorithm().
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Definition at line 1395 of file Controller.C.
References BOLTZMANN, broadcast, Lattice::c(), controlNumDegFreedom, controlPressure, controlPressure_nbond, controlPressure_slow, SimParameters::CUDASOAintegrate, Tensor::diagonal(), SimParameters::dt, SimParameters::fixCellDims, SimParameters::fixCellDimX, SimParameters::fixCellDimY, SimParameters::fixCellDimZ, Random::gaussian(), Random::gaussian_vector(), Tensor::identity(), iINFO(), iout, ControllerState::langevinPiston_strainRate, SimParameters::langevinPistonBarrier, SimParameters::langevinPistonDecay, SimParameters::langevinPistonOn, SimParameters::langevinPistonPeriod, SimParameters::langevinPistonTarget, SimParameters::langevinPistonTemp, nbondFreq, ControllerBroadcasts::positionRescaleFactor, positionRescaleFactor, SimpleBroadcastObject< T >::publish(), random, Lattice::rescale(), simParams, slowFreq, state, strainRate_old, SimParameters::surfaceTensionTarget, SimParameters::useConstantArea, SimParameters::useConstantRatio, SimParameters::useFlexibleCell, Lattice::volume(), Tensor::xx, Tensor::yy, Vector::z, and Tensor::zz.
Referenced by integrate().
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Definition at line 1571 of file Controller.C.
References BOLTZMANN, Lattice::c(), controlNumDegFreedom, controlPressure, controlPressure_nbond, controlPressure_slow, Tensor::diagonal(), SimParameters::dt, SimParameters::fixCellDims, SimParameters::fixCellDimX, SimParameters::fixCellDimY, SimParameters::fixCellDimZ, Random::gaussian(), Random::gaussian_vector(), Tensor::identity(), iINFO(), iout, ControllerState::langevinPiston_strainRate, SimParameters::langevinPistonDecay, SimParameters::langevinPistonOn, SimParameters::langevinPistonPeriod, SimParameters::langevinPistonTarget, SimParameters::langevinPistonTemp, nbondFreq, random, simParams, slowFreq, state, SimParameters::surfaceTensionTarget, SimParameters::useConstantRatio, SimParameters::useFlexibleCell, Lattice::volume(), Tensor::xx, Tensor::yy, Vector::z, and Tensor::zz.
Referenced by integrate().
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Definition at line 765 of file Controller.C.
References broadcast, CALCULATE, minpoint::dudx, endi(), enqueueCollections(), SimParameters::firstTimestep, iout, RequireReduction::item(), min_energy, min_f_dot_f, min_f_dot_v, min_huge_count, min_reduction, min_v_dot_v, ControllerBroadcasts::minimizeCoefficient, SimParameters::minLineGoal, SimParameters::minVerbose, MOVETO, SimParameters::N, nbondFreq, minpoint::noGradient, PRINT_BRACKET, SimpleBroadcastObject< T >::publish(), RequireReduction::require(), simParams, slowFreq, minpoint::u, and minpoint::x.
Referenced by adaptTempUpdate(), algorithm(), calcPressure(), printEnergies(), receivePressure(), and rescaleaccelMD().
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Calculate the MC acceptance criteria for volume change and determin if this volume change is accepted or not.
Definition at line 1121 of file Controller.C.
References BOLTZMANN, broadcast, Lattice::c(), SimParameters::CUDASOAintegrate, endi(), getTotalPotentialEnergy(), iout, iWARN(), mc_accept, mc_oldLattice, mc_picked_axis, mc_totalAccept, mc_totalEnergyOld, mc_totalTry, mc_trial, MC_X, MC_Y, MC_Z, Node::molecule, SimParameters::monteCarloAcceptanceRate, SimParameters::monteCarloAdjustmentFreq, ControllerBroadcasts::monteCarloBarostatAcceptance, ControllerState::monteCarloMaxVolume, SimParameters::monteCarloPressureFreq, SimParameters::monteCarloPressureOn, SimParameters::monteCarloPressureTarget, SimParameters::monteCarloTemp, Molecule::numMolecules, Node::Object(), SimParameters::outputEnergies, SimpleBroadcastObject< T >::publish(), random, reduction, RequireReduction::require(), simParams, state, SimParameters::surfaceTensionTarget, Random::uniform(), SimParameters::useConstantArea, SimParameters::useConstantRatio, SimParameters::useFlexibleCell, Lattice::volume(), Vector::x, Vector::y, and Vector::z.
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Perform a random walk in volume and calculate the rescale factor for lattice and atom coordinates.
Definition at line 1253 of file Controller.C.
References broadcast, SimParameters::CUDASOAintegrate, SimParameters::fixCellDims, SimParameters::fixCellDimX, SimParameters::fixCellDimY, SimParameters::fixCellDimZ, getTotalPotentialEnergy(), Tensor::identity(), mc_oldLattice, mc_picked_axis, mc_totalEnergyOld, mc_totalTry, mc_trial, MC_X, MC_Y, MC_Z, ControllerState::monteCarloMaxVolume, SimParameters::monteCarloPressureFreq, SimParameters::monteCarloPressureOn, ControllerBroadcasts::positionRescaleFactor, SimpleBroadcastObject< T >::publish(), random, reduction, RequireReduction::require(), Lattice::rescale(), simParams, state, Random::uniform(), SimParameters::useConstantArea, SimParameters::useConstantRatio, SimParameters::useFlexibleCell, Lattice::volume(), Vector::x, Tensor::xx, Vector::y, Tensor::yy, Vector::z, and Tensor::zz.
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Definition at line 1090 of file Controller.C.
References BOLTZMANN, controlNumDegFreedom, kineticEnergy, Node::molecule, SimParameters::multigratorNoseHooverChainLength, multigratorNu, multigratorOmega, SimParameters::multigratorPressureRelaxationTime, SimParameters::multigratorPressureTarget, SimParameters::multigratorTemperatureTarget, multigratorXi, multigratorZeta, numDegFreedom, Node::Object(), Node::simParameters, simParams, state, and Lattice::volume().
Referenced by printEnergies().
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Definition at line 949 of file Controller.C.
References BOLTZMANN, broadcast, calcPressure(), controlNumDegFreedom, controlPressure, SimParameters::dt, GET_TENSOR, GET_VECTOR, Tensor::identity(), RequireReduction::item(), kineticEnergy, momentumSqrSum, SimParameters::multigratorOn, SimParameters::multigratorPressureFreq, SimParameters::multigratorPressureRelaxationTime, SimParameters::multigratorPressureTarget, SimParameters::multigratorTemperatureTarget, multigratorXi, multigratorXiT, numDegFreedom, ControllerBroadcasts::positionRescaleFactor, ControllerBroadcasts::positionRescaleFactor2, SimpleBroadcastObject< T >::publish(), reduction, REDUCTION_CENTERED_KINETIC_ENERGY, RequireReduction::require(), Lattice::rescale(), simParams, state, temperature, ControllerBroadcasts::velocityRescaleTensor, ControllerBroadcasts::velocityRescaleTensor2, and Lattice::volume().
Referenced by integrate().
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Definition at line 1024 of file Controller.C.
References BOLTZMANN, broadcast, SimParameters::dt, GET_TENSOR, RequireReduction::item(), kineticEnergy, momentumSqrSum, MULTIGRATOR_REDUCTION_KINETIC_ENERGY, SimParameters::multigratorNoseHooverChainLength, multigratorNu, multigratorNuT, multigratorOmega, SimParameters::multigratorOn, SimParameters::multigratorPressureFreq, multigratorReduction, SimParameters::multigratorTemperatureFreq, SimParameters::multigratorTemperatureRelaxationTime, SimParameters::multigratorTemperatureTarget, multigratorZeta, numDegFreedom, SimpleBroadcastObject< T >::publish(), RequireReduction::require(), simParams, temperature, ControllerBroadcasts::velocityRescaleFactor, and ControllerBroadcasts::velocityRescaleFactor2.
Referenced by integrate().
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Definition at line 5042 of file Controller.C.
References ofstream_namd::clear(), ofstream_namd::close(), END_OF_RUN, endi(), FILE_OUTPUT, SimParameters::firstTimestep, ofstream_namd::flush(), iout, ofstream_namd::is_open(), SimParameters::N, NAMD_backup_file(), NAMD_err(), NAMD_FILENAME_BUFFER_SIZE, ofstream_namd::open(), SimParameters::outputFilename, SimParameters::restartFilename, SimParameters::restartFrequency, SimParameters::restartSave, simParams, writeExtendedSystemData(), writeExtendedSystemLabels(), xstFile, SimParameters::xstFilename, and SimParameters::xstFrequency.
Referenced by algorithm(), and integrate().
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Definition at line 4693 of file Controller.C.
References SimParameters::alchEnsembleAvg, SimParameters::alchEquilSteps, SimParameters::alchFepOn, SimParameters::alchIDWSFreq, SimParameters::alchLambda, SimParameters::alchLambda2, SimParameters::alchLambdaIDWS, SimParameters::alchOn, SimParameters::alchOutFile, SimParameters::alchOutFreq, SimParameters::alchTemp, BOLTZMANN, bondedEnergyDiff_f, SimParameters::computeEnergies, dE, dG, electEnergy, electEnergy_f, electEnergySlow, electEnergySlow_f, endi(), exp_dE_ByRT, fepFile, FepNo, fepSum, SimParameters::firstTimestep, ofstream_namd::flush(), iout, ofstream_namd::is_open(), ljEnergy, ljEnergy_f, SimParameters::N, NAMD_backup_file(), net_dE, ofstream_namd::open(), simParams, and writeFepEnergyData().
Referenced by integrate().
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Definition at line 4777 of file Controller.C.
References SimParameters::alchEquilSteps, SimParameters::alchLambda, SimParameters::alchLambdaFreq, SimParameters::alchOn, SimParameters::alchOutFile, SimParameters::alchOutFreq, SimParameters::alchTemp, SimParameters::alchThermIntOn, alchWork, bondedEnergy_ti_1, bondedEnergy_ti_2, SimParameters::computeEnergies, electEnergy_ti_1, electEnergy_ti_2, electEnergyPME_ti_1, electEnergyPME_ti_2, electEnergySlow_ti_1, electEnergySlow_ti_2, endi(), SimParameters::firstTimestep, ofstream_namd::flush(), FORMAT(), SimParameters::getBondLambda(), SimParameters::getCurrentLambda2(), SimParameters::getElecLambda(), SimParameters::getLambdaDelta(), SimParameters::getVdwLambda(), iout, ofstream_namd::is_open(), ljEnergy_ti_1, ljEnergy_ti_2, NAMD_backup_file(), net_dEdl_bond_1, net_dEdl_bond_2, net_dEdl_elec_1, net_dEdl_elec_2, net_dEdl_lj_1, net_dEdl_lj_2, ofstream_namd::open(), recent_alchWork, recent_dEdl_bond_1, recent_dEdl_bond_2, recent_dEdl_elec_1, recent_dEdl_elec_2, recent_dEdl_lj_1, recent_dEdl_lj_2, recent_TiNo, simParams, tiFile, TiNo, and writeTiEnergyData().
Referenced by integrate().
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Definition at line 3741 of file Controller.C.
References compareChecksums(), and printEnergies().
Referenced by integrate().
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Definition at line 3842 of file Controller.C.
References Lattice::a(), Lattice::a_p(), MovingAverage::addSample(), SimParameters::alchEquilSteps, SimParameters::alchFepOn, SimParameters::alchLambdaFreq, SimParameters::alchOn, SimParameters::alchThermIntOn, alchWork, MovingAverage::average(), avg_count, Lattice::b(), Lattice::b_p(), bondedEnergy_ti_1, bondedEnergy_ti_2, bondedEnergyDiff_f, Lattice::c(), Lattice::c_p(), CALLBACKDATA, CALLBACKLIST, computeAlchWork(), SimParameters::computeEnergies, SimParameters::CUDASOAintegrate, cumAlchWork, drudeBondTemp, drudeBondTempAvg, SimParameters::drudeOn, SimParameters::dt, IMDEnergies::Eangle, IMDEnergies::Ebond, IMDEnergies::Edihe, IMDEnergies::Eelec, IMDEnergies::Eimpr, electEnergy, electEnergy_f, electEnergy_ti_1, electEnergy_ti_2, electEnergyPME_ti_1, electEnergyPME_ti_2, electEnergySlow, electEnergySlow_f, electEnergySlow_ti_1, electEnergySlow_ti_2, endi(), IMDEnergies::Epot, ETITLE(), IMDEnergies::Etot, IMDEnergies::Evdw, FEPTITLE2(), fflush_count, SimParameters::firstLdbStep, SimParameters::firstTimestep, FORMAT(), IMDOutput::gather_energies(), GET_VECTOR, SimParameters::getCurrentLambda(), SimParameters::getCurrentLambda2(), PressureProfileReduction::getData(), Molecule::getEnergyTailCorr(), Node::getScript(), SimParameters::goForcesOn, SimParameters::goGroPair, goNativeEnergy, goNonnativeEnergy, goTotalEnergy, groGaussEnergy, groLJEnergy, groupPressure, groupPressure_avg, groupPressure_tavg, groupPressureAverage, groupPressureAverage_xx, groupPressureAverage_xy, groupPressureAverage_xz, groupPressureAverage_yx, groupPressureAverage_yy, groupPressureAverage_yz, groupPressureAverage_zx, groupPressureAverage_zy, groupPressureAverage_zz, heat, iERROR(), iINFO(), Node::imd, SimParameters::IMDfreq, SimParameters::IMDon, iout, RequireReduction::item(), NodeReduction::item(), iWARN(), kineticEnergy, kineticEnergyCentered, kineticEnergyHalfstep, SimParameters::LJcorrection, SimParameters::LJcorrectionAlt, ljEnergy, ljEnergy_f, ljEnergy_ti_1, ljEnergy_ti_2, marginViolations, memusage_MB(), SimParameters::mergeCrossterms, minimize(), Node::molecule, multigatorCalcEnthalpy(), SimParameters::multigratorOn, SimParameters::N, NAMD_bug(), namdWallTimer(), nbondFreq, nodeReduction, SimParameters::nsPerDayOn, Node::Object(), Lattice::origin(), SimParameters::outputEnergies, SimParameters::outputEnergiesPrecision, SimParameters::outputMomenta, SimParameters::outputPairlists, SimParameters::outputPressure, SimParameters::pairInteractionOn, pairlistWarnings, SimParameters::PMEOn, ppbonded, ppint, ppnonbonded, pressure, pressure_avg, pressure_tavg, pressureAverage, pressureAverage_xx, pressureAverage_yx, pressureAverage_yy, pressureAverage_zx, pressureAverage_zy, pressureAverage_zz, PRESSUREFACTOR, pressureProfileAverage, pressureProfileCount, SimParameters::pressureProfileFreq, pressureProfileSlabs, printTiming(), SimParameters::qmForcesOn, reduction, REDUCTION_ANGLE_ENERGY, REDUCTION_BC_ENERGY, REDUCTION_BOND_ENERGY, REDUCTION_BONDED_ENERGY_F, REDUCTION_BONDED_ENERGY_TI_1, REDUCTION_BONDED_ENERGY_TI_2, REDUCTION_CROSSTERM_ENERGY, REDUCTION_DIHEDRAL_ENERGY, REDUCTION_ELECT_ENERGY, REDUCTION_ELECT_ENERGY_F, REDUCTION_ELECT_ENERGY_PME_TI_1, REDUCTION_ELECT_ENERGY_PME_TI_2, REDUCTION_ELECT_ENERGY_SLOW, REDUCTION_ELECT_ENERGY_SLOW_F, REDUCTION_ELECT_ENERGY_SLOW_TI_1, REDUCTION_ELECT_ENERGY_SLOW_TI_2, REDUCTION_ELECT_ENERGY_TI_1, REDUCTION_ELECT_ENERGY_TI_2, REDUCTION_GO_NATIVE_ENERGY, REDUCTION_GO_NONNATIVE_ENERGY, REDUCTION_GRO_GAUSS_ENERGY, REDUCTION_GRO_LJ_ENERGY, REDUCTION_IMPROPER_ENERGY, REDUCTION_LJ_ENERGY, REDUCTION_LJ_ENERGY_F, REDUCTION_LJ_ENERGY_TI_1, REDUCTION_LJ_ENERGY_TI_2, REDUCTION_MISC_ENERGY, simParams, slowFreq, ControllerState::smooth2_avg, state, stepInFullRun, SimParameters::stochRescaleHeat, SimParameters::stochRescaleOn, IMDEnergies::T, tavg_count, temp_avg, temperature, temperatureAverage, TITITLE(), totalEnergy, totalEnergy0, totalEnergyAverage, IMDEnergies::tstep, Lattice::volume(), Vector::x, Tensor::xx, XXXBIGREAL, Tensor::xy, Tensor::xz, Vector::y, Tensor::yx, Tensor::yy, Tensor::yz, Vector::z, Tensor::zx, Tensor::zy, and Tensor::zz.
Referenced by printDynamicsEnergies(), and printMinimizeEnergies().
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Definition at line 1716 of file Controller.C.
References SimParameters::alchEquilSteps, SimParameters::alchFepOn, SimParameters::alchLambda, SimParameters::alchLambda2, SimParameters::alchLambdaFreq, SimParameters::alchLambdaIDWS, SimParameters::alchOn, SimParameters::alchTemp, endi(), iout, and simParams.
Referenced by integrate().
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Definition at line 3712 of file Controller.C.
References compareChecksums(), RequireReduction::item(), min_energy, min_f_dot_f, min_f_dot_v, min_huge_count, min_v_dot_v, Node::molecule, Node::Object(), printEnergies(), receivePressure(), reduction, REDUCTION_MIN_F_DOT_F, REDUCTION_MIN_F_DOT_V, REDUCTION_MIN_HUGE_COUNT, REDUCTION_MIN_V_DOT_V, rescaleaccelMD(), and totalEnergy.
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Definition at line 1736 of file Controller.C.
References SimParameters::alchEquilSteps, SimParameters::alchLambda, SimParameters::alchLambdaFreq, SimParameters::alchOn, SimParameters::alchThermIntOn, endi(), iout, and simParams.
Referenced by integrate().
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Definition at line 3642 of file Controller.C.
References RunningAverage::add_sample(), RunningAverage::average(), SimParameters::benchmarkTime, SimParameters::computeEnergies, SimParameters::dt, endi(), fflush_count, SimParameters::firstTimestep, iout, iWARN(), memusage_MB(), SimParameters::N, NAMD_quit(), namdWallTimer(), SimParameters::nsPerDayOn, SimParameters::outputPerformance, SimParameters::outputTiming, perfstats, simParams, and RunningAverage::standard_deviation().
Referenced by printEnergies().
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Definition at line 1750 of file Controller.C.
References endi(), iout, SimParameters::reassignFreq, SimParameters::reassignHold, SimParameters::reassignIncr, SimParameters::reassignTemp, and simParams.
Referenced by integrate().
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Definition at line 5200 of file Controller.C.
References fflush_count, LdbCoordinator::getNumStepsToRun(), ldbSteps, namdWallTimer(), Node::Object(), LdbCoordinator::Object(), Node::outputPatchComputeMaps(), and LdbCoordinator::rebalance().
Referenced by integrate().
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Definition at line 1862 of file Controller.C.
References SimParameters::accelMDDebugOn, SimParameters::accelMDOn, SimParameters::accelMDOutFreq, BOLTZMANN, calcPressure(), SimParameters::comMove, controlNumDegFreedom, controlPressure, controlPressure_nbond, controlPressure_normal, controlPressure_slow, SimParameters::CUDASOAintegrate, drudeBondTemp, SimParameters::drudeOn, endi(), SimParameters::fixCellDims, SimParameters::fixCellDimX, SimParameters::fixCellDimY, SimParameters::fixCellDimZ, SimParameters::fixedAtomsOn, GET_TENSOR, GET_VECTOR, groupPressure, groupPressure_nbond, groupPressure_normal, groupPressure_slow, iINFO(), iout, RequireReduction::item(), NodeReduction::item(), kineticEnergy, kineticEnergyCentered, kineticEnergyHalfstep, SimParameters::langevinOn, minimize(), Node::molecule, momentumSqrSum, nodeReduction, Molecule::num_deg_freedom(), Molecule::num_fixed_atoms(), Molecule::num_fixed_groups(), Molecule::num_group_deg_freedom(), Molecule::numAtoms, Molecule::numConstraints, numDegFreedom, Molecule::numDrudeAtoms, Molecule::numFepInitial, Molecule::numFixedAtoms, Molecule::numFixedGroups, Molecule::numFixedRigidBonds, Molecule::numHydrogenGroups, Molecule::numLonepairs, Molecule::numRigidBonds, Node::Object(), SimParameters::pairInteractionOn, pressure, pressure_amd, pressure_nbond, pressure_normal, pressure_slow, PRESSUREFACTOR, reduction, REDUCTION_CENTERED_KINETIC_ENERGY, REDUCTION_DRUDEBOND_CENTERED_KINETIC_ENERGY, REDUCTION_DRUDECOM_CENTERED_KINETIC_ENERGY, REDUCTION_HALFSTEP_KINETIC_ENERGY, REDUCTION_INT_CENTERED_KINETIC_ENERGY, REDUCTION_INT_HALFSTEP_KINETIC_ENERGY, RequireReduction::require(), simParams, state, temperature, and SimParameters::useGroupPressure.
Referenced by integrate(), and printMinimizeEnergies().
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Definition at line 5191 of file Controller.C.
References checkpoint_task, Controller::checkpoint::lattice, SCRIPT_CHECKPOINT_LOAD, SCRIPT_CHECKPOINT_SWAP, state, and Controller::checkpoint::state.
Referenced by Node::recvCheckpointAck().
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Definition at line 5161 of file Controller.C.
References checkpoints, NAMD_die(), SCRIPT_CHECKPOINT_FREE, SCRIPT_CHECKPOINT_LOAD, SCRIPT_CHECKPOINT_STORE, SCRIPT_CHECKPOINT_SWAP, and msm::swap().
Referenced by Node::recvCheckpointReq().
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Definition at line 2413 of file Controller.C.
References SimParameters::accelMDalpha, SimParameters::accelMDDebugOn, SimParameters::accelMDdihe, SimParameters::accelMDdual, accelMDdV, accelMDdVAverage, SimParameters::accelMDE, SimParameters::accelMDFirstStep, SimParameters::accelMDG, SimParameters::accelMDGcMDPrepSteps, SimParameters::accelMDGcMDSteps, SimParameters::accelMDGEquiPrepSteps, SimParameters::accelMDGEquiSteps, SimParameters::accelMDGiE, SimParameters::accelMDGresetVaftercmd, SimParameters::accelMDGRestart, SimParameters::accelMDGRestartFile, SimParameters::accelMDGSigma0D, SimParameters::accelMDGSigma0P, SimParameters::accelMDGStatWindow, SimParameters::accelMDLastStep, SimParameters::accelMDOn, SimParameters::accelMDOutFreq, ControllerBroadcasts::accelMDRescaleFactor, SimParameters::accelMDTalpha, SimParameters::accelMDTE, amd_reduction, broadcast, calc_accelMDG_E_k(), calc_accelMDG_force_factor(), calc_accelMDG_mean_std(), electEnergy, electEnergySlow, endi(), SimParameters::firstTimestep, GET_TENSOR, goNativeEnergy, goNonnativeEnergy, goTotalEnergy, groGaussEnergy, groLJEnergy, iout, SubmitReduction::item(), RequireReduction::item(), iWARN(), SimParameters::LJcorrection, SimParameters::LJcorrectionAlt, ljEnergy, minimize(), Node::molecule, SimParameters::N, NAMD_die(), nbondFreq, Node::Object(), PRESSUREFACTOR, SimpleBroadcastObject< T >::publish(), REDUCTION_ANGLE_ENERGY, REDUCTION_BC_ENERGY, REDUCTION_BOND_ENERGY, REDUCTION_CROSSTERM_ENERGY, REDUCTION_DIHEDRAL_ENERGY, REDUCTION_ELECT_ENERGY, REDUCTION_ELECT_ENERGY_SLOW, REDUCTION_GO_NATIVE_ENERGY, REDUCTION_GO_NONNATIVE_ENERGY, REDUCTION_GRO_GAUSS_ENERGY, REDUCTION_GRO_LJ_ENERGY, REDUCTION_IMPROPER_ENERGY, REDUCTION_LJ_ENERGY, REDUCTION_MAX_RESERVED, REDUCTION_MISC_ENERGY, RequireReduction::require(), SimParameters::restartFrequency, simParams, slowFreq, state, SubmitReduction::submit(), submit_reduction, Molecule::tail_corr_ener, virial_amd, Lattice::volume(), and write_accelMDG_rest_file().
Referenced by integrate(), and printMinimizeEnergies().
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Definition at line 1662 of file Controller.C.
References SimParameters::adaptTempFirstStep, SimParameters::adaptTempLastStep, SimParameters::adaptTempOn, SimParameters::adaptTempRescale, adaptTempT, broadcast, SimpleBroadcastObject< T >::publish(), SimParameters::rescaleFreq, SimParameters::rescaleTemp, rescaleVelocities_numTemps, rescaleVelocities_sumTemps, simParams, temperature, and ControllerBroadcasts::velocityRescaleFactor.
Referenced by integrate().
void Controller::resetMovingAverage | ( | ) |
Definition at line 639 of file Controller.C.
References groupPressureAverage, SimParameters::movingAverageWindowSize, pressureAverage, MovingAverage::reset(), simParams, temperatureAverage, and totalEnergyAverage.
void Controller::resumeAfterTraceBarrier | ( | int | step | ) |
Definition at line 5231 of file Controller.C.
References awaken(), broadcast, namdWallTimer(), SimpleBroadcastObject< T >::publish(), and ControllerBroadcasts::traceBarrier.
Referenced by Node::resumeAfterTraceBarrier().
void Controller::run | ( | void | ) |
Definition at line 341 of file Controller.C.
References awaken(), CTRL_STK_SZ, DebugM, and Controller::CthThreadWrapper::thread.
Referenced by NamdState::runController().
double Controller::stochRescaleCoefficient | ( | ) |
Calculate new coefficient for stochastic velocity rescaling and update heat.
Definition at line 1806 of file Controller.C.
References BOLTZMANN, Random::gaussian(), heat, numDegFreedom, random, simParams, SimParameters::stochRescaleTemp, stochRescaleTimefactor, Random::sum_of_squared_gaussians(), and temperature.
Referenced by stochRescaleVelocities().
void Controller::stochRescaleVelocities | ( | int | step | ) |
The Controller routine for stochastic velocity rescaling uses the most recent temperature reduction to calculate the velocity rescaling coefficient that is then broadcast to all patches.
Generate and broadcast the scale factor for stochastic velocity rescaling.
Stochastic velocity rescaling couples the system to a heat bath by globally scaling the velocites by a single factor. This factor is chosen based on the instantaneous and bath temperatures, a user-defined time scale, and a stochastic component linked to the number of degrees of freedom in the system. All of this information is combined here and sent to the Sequencer for the actual rescaling.
step | the current timestep |
Definition at line 1790 of file Controller.C.
References broadcast, SimpleBroadcastObject< T >::publish(), simParams, stochRescale_count, ControllerBroadcasts::stochRescaleCoefficient, stochRescaleCoefficient(), SimParameters::stochRescaleFreq, and SimParameters::stochRescaleOn.
Referenced by integrate().
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Definition at line 358 of file Controller.C.
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Definition at line 1768 of file Controller.C.
References broadcast, SimpleBroadcastObject< T >::publish(), simParams, ControllerBroadcasts::tcoupleCoefficient, SimParameters::tCoupleOn, SimParameters::tCoupleTemp, and temperature.
Referenced by integrate().
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Definition at line 5252 of file Controller.C.
References BackEnd::awaken(), and Controller::CthThreadWrapper::thread.
Referenced by algorithm().
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Definition at line 5224 of file Controller.C.
References namdWallTimer().
Referenced by integrate().
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Definition at line 2355 of file Controller.C.
References endi(), iout, iWARN(), NAMD_backup_file(), and simParams.
Referenced by rescaleaccelMD().
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Definition at line 4629 of file Controller.C.
References Lattice::a(), Lattice::a_p(), Lattice::b(), Lattice::b_p(), Lattice::c(), Lattice::c_p(), ControllerState::langevinPiston_strainRate, SimParameters::langevinPistonOn, ControllerState::monteCarloMaxVolume, SimParameters::monteCarloPressureOn, Lattice::origin(), simParams, state, SimParameters::useConstantRatio, SimParameters::useFlexibleCell, Vector::x, Vector::y, and Vector::z.
Referenced by outputExtendedSystem().
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Definition at line 4613 of file Controller.C.
References Lattice::a_p(), Lattice::b_p(), Lattice::c_p(), SimParameters::langevinPistonOn, SimParameters::monteCarloPressureOn, simParams, and state.
Referenced by outputExtendedSystem().
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Definition at line 4982 of file Controller.C.
References SimParameters::alchEnsembleAvg, SimParameters::alchIDWSFreq, SimParameters::alchLambda, SimParameters::alchLambdaIDWS, SimParameters::alchTemp, BOLTZMANN, dE, dG, electEnergy, electEnergy_f, electEnergySlow, electEnergySlow_f, exp_dE_ByRT, fepFile, FepNo, FEPTITLE(), FEPTITLE_BACK(), SimParameters::firstTimestep, FORMAT(), ljEnergy, ljEnergy_f, net_dE, simParams, and temperature.
Referenced by outputFepEnergy().
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Definition at line 5018 of file Controller.C.
References SimParameters::alchLambdaFreq, cumAlchWork, FORMAT(), net_dEdl_bond_1, net_dEdl_bond_2, net_dEdl_elec_1, net_dEdl_elec_2, net_dEdl_lj_1, net_dEdl_lj_2, recent_alchWork, recent_dEdl_bond_1, recent_dEdl_bond_2, recent_dEdl_elec_1, recent_dEdl_elec_2, recent_dEdl_lj_1, recent_dEdl_lj_2, recent_TiNo, simParams, tiFile, TiNo, and TITITLE().
Referenced by outputTiEnergy().
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Definition at line 138 of file Controller.h.
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Definition at line 137 of file Controller.h.
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Definition at line 136 of file Controller.h.
BigReal Controller::accelMDdV |
Definition at line 117 of file Controller.h.
Referenced by rescaleaccelMD(), and colvarproxy_namd::update_accelMD_info().
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Definition at line 415 of file Controller.h.
Referenced by rescaleaccelMD().
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Definition at line 438 of file Controller.h.
Referenced by adaptTempInit(), and adaptTempUpdate().
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Definition at line 432 of file Controller.h.
Referenced by adaptTempInit(), adaptTempUpdate(), and adaptTempWriteRestart().
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Definition at line 431 of file Controller.h.
Referenced by adaptTempInit(), adaptTempUpdate(), and adaptTempWriteRestart().
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Definition at line 427 of file Controller.h.
Referenced by adaptTempInit(), and adaptTempUpdate().
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Definition at line 433 of file Controller.h.
Referenced by adaptTempUpdate().
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Definition at line 434 of file Controller.h.
Referenced by adaptTempInit(), adaptTempUpdate(), and adaptTempWriteRestart().
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Definition at line 436 of file Controller.h.
Referenced by adaptTempInit(), adaptTempUpdate(), and adaptTempWriteRestart().
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Definition at line 435 of file Controller.h.
Referenced by adaptTempInit(), and adaptTempUpdate().
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Definition at line 437 of file Controller.h.
Referenced by adaptTempInit(), adaptTempUpdate(), and adaptTempWriteRestart().
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Definition at line 429 of file Controller.h.
Referenced by adaptTempInit(), and adaptTempUpdate().
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Definition at line 430 of file Controller.h.
Referenced by adaptTempInit(), and adaptTempUpdate().
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Definition at line 440 of file Controller.h.
Referenced by adaptTempInit(), and adaptTempUpdate().
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Definition at line 439 of file Controller.h.
Referenced by adaptTempInit(), and adaptTempUpdate().
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Definition at line 424 of file Controller.h.
Referenced by adaptTempInit(), adaptTempUpdate(), and adaptTempWriteRestart().
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Definition at line 422 of file Controller.h.
Referenced by adaptTempInit(), adaptTempUpdate(), and adaptTempWriteRestart().
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Definition at line 421 of file Controller.h.
Referenced by adaptTempInit(), adaptTempUpdate(), and adaptTempWriteRestart().
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Definition at line 426 of file Controller.h.
Referenced by adaptTempInit(), adaptTempUpdate(), and adaptTempWriteRestart().
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Definition at line 425 of file Controller.h.
Referenced by adaptTempInit(), adaptTempUpdate(), and adaptTempWriteRestart().
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Definition at line 423 of file Controller.h.
Referenced by adaptTempInit(), adaptTempUpdate(), and adaptTempWriteRestart().
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Definition at line 441 of file Controller.h.
Referenced by adaptTempInit(), and adaptTempWriteRestart().
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Definition at line 428 of file Controller.h.
Referenced by adaptTempInit(), adaptTempUpdate(), adaptTempWriteRestart(), and rescaleVelocities().
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Definition at line 236 of file Controller.h.
Referenced by outputTiEnergy(), and printEnergies().
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Definition at line 351 of file Controller.h.
Referenced by Controller(), rescaleaccelMD(), and ~Controller().
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Definition at line 167 of file Controller.h.
Referenced by Controller(), and printEnergies().
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Definition at line 211 of file Controller.h.
Referenced by computeAlchWork(), Controller(), outputTiEnergy(), and printEnergies().
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Definition at line 212 of file Controller.h.
Referenced by computeAlchWork(), Controller(), outputTiEnergy(), and printEnergies().
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Definition at line 198 of file Controller.h.
Referenced by outputFepEnergy(), and printEnergies().
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Definition at line 365 of file Controller.h.
Referenced by adaptTempUpdate(), algorithm(), berendsenPressure(), Controller(), correctMomentum(), cycleBarrier(), langevinPiston1(), minimize(), monteCarloPressure_accept(), monteCarloPressure_prepare(), multigratorPressure(), multigratorTemperature(), rescaleaccelMD(), rescaleVelocities(), resumeAfterTraceBarrier(), stochRescaleVelocities(), tcoupleVelocities(), and ~Controller().
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Definition at line 383 of file Controller.h.
Referenced by algorithm().
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Definition at line 384 of file Controller.h.
Referenced by algorithm().
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Definition at line 382 of file Controller.h.
Referenced by algorithm(), and Controller().
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Definition at line 391 of file Controller.h.
Referenced by recvCheckpointAck().
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Definition at line 390 of file Controller.h.
Referenced by algorithm(), and recvCheckpointReq().
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Definition at line 364 of file Controller.h.
Referenced by enqueueCollections().
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Definition at line 172 of file Controller.h.
Referenced by compareChecksums().
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Definition at line 254 of file Controller.h.
Referenced by langevinPiston1(), langevinPiston2(), multigatorCalcEnthalpy(), multigratorPressure(), and receivePressure().
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Definition at line 255 of file Controller.h.
Referenced by berendsenPressure(), calcPressure(), langevinPiston1(), langevinPiston2(), multigratorPressure(), and receivePressure().
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Definition at line 160 of file Controller.h.
Referenced by calcPressure(), langevinPiston1(), langevinPiston2(), and receivePressure().
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Definition at line 159 of file Controller.h.
Referenced by calcPressure(), and receivePressure().
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Definition at line 161 of file Controller.h.
Referenced by calcPressure(), langevinPiston1(), langevinPiston2(), and receivePressure().
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Definition at line 225 of file Controller.h.
Referenced by Controller(), printEnergies(), and writeTiEnergyData().
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Definition at line 204 of file Controller.h.
Referenced by outputFepEnergy(), and writeFepEnergyData().
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Definition at line 206 of file Controller.h.
Referenced by outputFepEnergy(), and writeFepEnergyData().
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Definition at line 240 of file Controller.h.
Referenced by Controller(), printEnergies(), and receivePressure().
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Definition at line 241 of file Controller.h.
Referenced by Controller(), and printEnergies().
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Definition at line 189 of file Controller.h.
Referenced by getTotalPotentialEnergy(), outputFepEnergy(), printEnergies(), rescaleaccelMD(), and writeFepEnergyData().
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Definition at line 199 of file Controller.h.
Referenced by outputFepEnergy(), printEnergies(), and writeFepEnergyData().
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Definition at line 213 of file Controller.h.
Referenced by computeAlchWork(), Controller(), outputTiEnergy(), and printEnergies().
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Definition at line 216 of file Controller.h.
Referenced by computeAlchWork(), Controller(), outputTiEnergy(), and printEnergies().
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Definition at line 226 of file Controller.h.
Referenced by computeAlchWork(), outputTiEnergy(), and printEnergies().
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Definition at line 227 of file Controller.h.
Referenced by computeAlchWork(), outputTiEnergy(), and printEnergies().
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Definition at line 190 of file Controller.h.
Referenced by getTotalPotentialEnergy(), outputFepEnergy(), printEnergies(), rescaleaccelMD(), and writeFepEnergyData().
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Definition at line 200 of file Controller.h.
Referenced by outputFepEnergy(), printEnergies(), and writeFepEnergyData().
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Definition at line 214 of file Controller.h.
Referenced by computeAlchWork(), Controller(), outputTiEnergy(), and printEnergies().
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Definition at line 217 of file Controller.h.
Referenced by computeAlchWork(), Controller(), outputTiEnergy(), and printEnergies().
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Definition at line 203 of file Controller.h.
Referenced by outputFepEnergy(), and writeFepEnergyData().
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Definition at line 372 of file Controller.h.
Referenced by outputFepEnergy(), and writeFepEnergyData().
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Definition at line 207 of file Controller.h.
Referenced by outputFepEnergy(), and writeFepEnergyData().
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Definition at line 209 of file Controller.h.
Referenced by outputFepEnergy().
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Definition at line 336 of file Controller.h.
Referenced by printEnergies(), printTiming(), and rebalanceLoad().
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Definition at line 194 of file Controller.h.
Referenced by printEnergies(), and rescaleaccelMD().
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Definition at line 195 of file Controller.h.
Referenced by printEnergies(), and rescaleaccelMD().
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Definition at line 196 of file Controller.h.
Referenced by printEnergies(), and rescaleaccelMD().
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Definition at line 193 of file Controller.h.
Referenced by printEnergies(), and rescaleaccelMD().
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Definition at line 192 of file Controller.h.
Referenced by printEnergies(), and rescaleaccelMD().
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Definition at line 253 of file Controller.h.
Referenced by calcPressure(), printEnergies(), and receivePressure().
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Definition at line 166 of file Controller.h.
Referenced by Controller(), and printEnergies().
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Definition at line 157 of file Controller.h.
Referenced by calcPressure(), and receivePressure().
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Definition at line 156 of file Controller.h.
Referenced by calcPressure(), and receivePressure().
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Definition at line 158 of file Controller.h.
Referenced by calcPressure(), and receivePressure().
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Definition at line 169 of file Controller.h.
Referenced by Controller(), and printEnergies().
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Definition at line 450 of file Controller.h.
Referenced by printEnergies(), and resetMovingAverage().
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Definition at line 459 of file Controller.h.
Referenced by printEnergies().
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Definition at line 460 of file Controller.h.
Referenced by printEnergies().
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Definition at line 461 of file Controller.h.
Referenced by printEnergies().
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Definition at line 462 of file Controller.h.
Referenced by printEnergies().
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Definition at line 463 of file Controller.h.
Referenced by printEnergies().
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Definition at line 464 of file Controller.h.
Referenced by printEnergies().
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Definition at line 465 of file Controller.h.
Referenced by printEnergies().
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Definition at line 466 of file Controller.h.
Referenced by printEnergies().
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Definition at line 467 of file Controller.h.
Referenced by printEnergies().
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heat exchanged with the thermostat since firstTimestep
Definition at line 247 of file Controller.h.
Referenced by Controller(), printEnergies(), and stochRescaleCoefficient().
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Definition at line 243 of file Controller.h.
Referenced by adaptTempUpdate(), multigatorCalcEnthalpy(), multigratorPressure(), multigratorTemperature(), printEnergies(), and receivePressure().
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Definition at line 245 of file Controller.h.
Referenced by printEnergies(), and receivePressure().
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Definition at line 244 of file Controller.h.
Referenced by printEnergies(), and receivePressure().
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Definition at line 291 of file Controller.h.
Referenced by Controller().
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Definition at line 334 of file Controller.h.
Referenced by rebalanceLoad().
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Definition at line 191 of file Controller.h.
Referenced by getTotalPotentialEnergy(), outputFepEnergy(), printEnergies(), rescaleaccelMD(), and writeFepEnergyData().
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Definition at line 201 of file Controller.h.
Referenced by outputFepEnergy(), printEnergies(), and writeFepEnergyData().
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Definition at line 202 of file Controller.h.
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Definition at line 215 of file Controller.h.
Referenced by computeAlchWork(), Controller(), outputTiEnergy(), and printEnergies().
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Definition at line 218 of file Controller.h.
Referenced by computeAlchWork(), Controller(), outputTiEnergy(), and printEnergies().
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Definition at line 173 of file Controller.h.
Referenced by compareChecksums(), and printEnergies().
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Definition at line 316 of file Controller.h.
Referenced by Controller(), and monteCarloPressure_accept().
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Definition at line 320 of file Controller.h.
Referenced by monteCarloPressure_accept(), and monteCarloPressure_prepare().
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Definition at line 318 of file Controller.h.
Referenced by monteCarloPressure_accept(), and monteCarloPressure_prepare().
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Definition at line 317 of file Controller.h.
Referenced by Controller(), and monteCarloPressure_accept().
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Definition at line 319 of file Controller.h.
Referenced by monteCarloPressure_accept(), and monteCarloPressure_prepare().
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Definition at line 317 of file Controller.h.
Referenced by Controller(), monteCarloPressure_accept(), and monteCarloPressure_prepare().
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Definition at line 316 of file Controller.h.
Referenced by Controller(), monteCarloPressure_accept(), and monteCarloPressure_prepare().
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Definition at line 179 of file Controller.h.
Referenced by minimize(), and printMinimizeEnergies().
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Definition at line 180 of file Controller.h.
Referenced by minimize(), and printMinimizeEnergies().
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Definition at line 181 of file Controller.h.
Referenced by minimize(), and printMinimizeEnergies().
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Definition at line 183 of file Controller.h.
Referenced by minimize(), and printMinimizeEnergies().
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Definition at line 143 of file Controller.h.
Referenced by Controller(), minimize(), and ~Controller().
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Definition at line 182 of file Controller.h.
Referenced by minimize(), and printMinimizeEnergies().
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Definition at line 325 of file Controller.h.
Referenced by multigratorPressure(), multigratorTemperature(), and receivePressure().
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Definition at line 327 of file Controller.h.
Referenced by Controller(), multigatorCalcEnthalpy(), and multigratorTemperature().
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Definition at line 328 of file Controller.h.
Referenced by Controller(), and multigratorTemperature().
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Definition at line 329 of file Controller.h.
Referenced by Controller(), multigatorCalcEnthalpy(), and multigratorTemperature().
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Definition at line 331 of file Controller.h.
Referenced by Controller(), multigratorTemperature(), and ~Controller().
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Definition at line 323 of file Controller.h.
Referenced by Controller(), multigatorCalcEnthalpy(), and multigratorPressure().
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Definition at line 324 of file Controller.h.
Referenced by multigratorPressure().
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Definition at line 330 of file Controller.h.
Referenced by Controller(), multigatorCalcEnthalpy(), and multigratorTemperature().
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Definition at line 162 of file Controller.h.
Referenced by calcPressure(), getTotalPotentialEnergy(), integrate(), langevinPiston1(), langevinPiston2(), minimize(), printEnergies(), and rescaleaccelMD().
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Definition at line 205 of file Controller.h.
Referenced by outputFepEnergy(), and writeFepEnergyData().
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Definition at line 219 of file Controller.h.
Referenced by outputTiEnergy(), and writeTiEnergyData().
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Definition at line 220 of file Controller.h.
Referenced by outputTiEnergy(), and writeTiEnergyData().
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Definition at line 221 of file Controller.h.
Referenced by outputTiEnergy(), and writeTiEnergyData().
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Definition at line 222 of file Controller.h.
Referenced by outputTiEnergy(), and writeTiEnergyData().
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Definition at line 223 of file Controller.h.
Referenced by outputTiEnergy(), and writeTiEnergyData().
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Definition at line 224 of file Controller.h.
Referenced by outputTiEnergy(), and writeTiEnergyData().
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Definition at line 354 of file Controller.h.
Referenced by compareChecksums(), correctMomentum(), getTotalPotentialEnergy(), printEnergies(), and receivePressure().
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Definition at line 186 of file Controller.h.
Referenced by multigatorCalcEnthalpy(), multigratorPressure(), multigratorTemperature(), receivePressure(), and stochRescaleCoefficient().
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Definition at line 395 of file Controller.h.
Referenced by Controller().
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Definition at line 174 of file Controller.h.
Referenced by compareChecksums(), and printEnergies().
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Definition at line 444 of file Controller.h.
Referenced by printTiming().
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Definition at line 293 of file Controller.h.
Referenced by langevinPiston1().
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Definition at line 358 of file Controller.h.
Referenced by Controller(), printEnergies(), and ~Controller().
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Definition at line 360 of file Controller.h.
Referenced by Controller(), printEnergies(), and ~Controller().
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Definition at line 359 of file Controller.h.
Referenced by Controller(), printEnergies(), and ~Controller().
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Definition at line 252 of file Controller.h.
Referenced by calcPressure(), printEnergies(), and receivePressure().
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Definition at line 154 of file Controller.h.
Referenced by calcPressure(), and receivePressure().
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Definition at line 165 of file Controller.h.
Referenced by Controller(), and printEnergies().
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Definition at line 152 of file Controller.h.
Referenced by calcPressure(), and receivePressure().
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Definition at line 151 of file Controller.h.
Referenced by calcPressure(), and receivePressure().
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Definition at line 153 of file Controller.h.
Referenced by calcPressure(), and receivePressure().
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Definition at line 168 of file Controller.h.
Referenced by Controller(), and printEnergies().
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Definition at line 449 of file Controller.h.
Referenced by printEnergies(), and resetMovingAverage().
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Definition at line 453 of file Controller.h.
Referenced by printEnergies().
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Definition at line 454 of file Controller.h.
Referenced by printEnergies().
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Definition at line 455 of file Controller.h.
Referenced by printEnergies().
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Definition at line 456 of file Controller.h.
Referenced by printEnergies().
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Definition at line 457 of file Controller.h.
Referenced by printEnergies().
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Definition at line 458 of file Controller.h.
Referenced by printEnergies().
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Definition at line 363 of file Controller.h.
Referenced by Controller(), printEnergies(), and ~Controller().
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Definition at line 362 of file Controller.h.
Referenced by Controller(), and printEnergies().
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Definition at line 361 of file Controller.h.
Referenced by Controller(), and printEnergies().
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Definition at line 347 of file Controller.h.
Referenced by adaptTempUpdate(), Controller(), langevinPiston1(), langevinPiston2(), monteCarloPressure_accept(), monteCarloPressure_prepare(), stochRescaleCoefficient(), and ~Controller().
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Definition at line 235 of file Controller.h.
Referenced by outputTiEnergy(), and writeTiEnergyData().
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Definition at line 229 of file Controller.h.
Referenced by outputTiEnergy(), and writeTiEnergyData().
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Definition at line 230 of file Controller.h.
Referenced by outputTiEnergy(), and writeTiEnergyData().
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Definition at line 231 of file Controller.h.
Referenced by outputTiEnergy(), and writeTiEnergyData().
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Definition at line 232 of file Controller.h.
Referenced by outputTiEnergy(), and writeTiEnergyData().
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Definition at line 233 of file Controller.h.
Referenced by outputTiEnergy(), and writeTiEnergyData().
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Definition at line 234 of file Controller.h.
Referenced by outputTiEnergy(), and writeTiEnergyData().
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Definition at line 237 of file Controller.h.
Referenced by outputTiEnergy(), and writeTiEnergyData().
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Definition at line 350 of file Controller.h.
Referenced by compareChecksums(), Controller(), correctMomentum(), getTotalPotentialEnergy(), monteCarloPressure_accept(), monteCarloPressure_prepare(), multigratorPressure(), printEnergies(), printMinimizeEnergies(), receivePressure(), and ~Controller().
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Definition at line 260 of file Controller.h.
Referenced by Controller(), and rescaleVelocities().
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Definition at line 259 of file Controller.h.
Referenced by Controller(), and rescaleVelocities().
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Definition at line 348 of file Controller.h.
Referenced by adaptTempInit(), adaptTempUpdate(), adaptTempWriteRestart(), algorithm(), berendsenPressure(), calcPressure(), compareChecksums(), computeAlchWork(), Controller(), correctMomentum(), getTotalPotentialEnergy(), integrate(), langevinPiston1(), langevinPiston2(), minimize(), monteCarloPressure_accept(), monteCarloPressure_prepare(), multigatorCalcEnthalpy(), multigratorPressure(), multigratorTemperature(), outputExtendedSystem(), outputFepEnergy(), outputTiEnergy(), printEnergies(), printFepMessage(), printTiMessage(), printTiming(), reassignVelocities(), receivePressure(), rescaleaccelMD(), rescaleVelocities(), resetMovingAverage(), stochRescaleCoefficient(), stochRescaleVelocities(), tcoupleVelocities(), writeExtendedSystemData(), writeExtendedSystemLabels(), writeFepEnergyData(), and writeTiEnergyData().
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Definition at line 163 of file Controller.h.
Referenced by calcPressure(), compareChecksums(), correctMomentum(), getTotalPotentialEnergy(), integrate(), langevinPiston1(), langevinPiston2(), minimize(), printEnergies(), and rescaleaccelMD().
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Definition at line 251 of file Controller.h.
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Definition at line 349 of file Controller.h.
Referenced by algorithm(), berendsenPressure(), calcPressure(), Controller(), enqueueCollections(), getTotalPotentialEnergy(), langevinPiston1(), langevinPiston2(), monteCarloPressure_accept(), monteCarloPressure_prepare(), multigatorCalcEnthalpy(), multigratorPressure(), printEnergies(), receivePressure(), recvCheckpointAck(), rescaleaccelMD(), writeExtendedSystemData(), and writeExtendedSystemLabels().
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Definition at line 187 of file Controller.h.
Referenced by printEnergies().
int Controller::stochRescale_count |
Count time steps until next stochastic velocity rescaling.
Definition at line 278 of file Controller.h.
Referenced by Controller(), and stochRescaleVelocities().
BigReal Controller::stochRescaleTimefactor |
The timefactor for stochastic velocity rescaling depends on fixed configuration parameters, so can be precomputed.
Definition at line 281 of file Controller.h.
Referenced by Controller(), and stochRescaleCoefficient().
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Definition at line 292 of file Controller.h.
Referenced by langevinPiston1().
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Definition at line 352 of file Controller.h.
Referenced by Controller(), rescaleaccelMD(), and ~Controller().
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Definition at line 170 of file Controller.h.
Referenced by Controller(), and printEnergies().
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Definition at line 164 of file Controller.h.
Referenced by Controller(), and printEnergies().
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Definition at line 246 of file Controller.h.
Referenced by multigratorPressure(), multigratorTemperature(), printEnergies(), receivePressure(), rescaleVelocities(), stochRescaleCoefficient(), tcoupleVelocities(), and writeFepEnergyData().
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Definition at line 448 of file Controller.h.
Referenced by printEnergies(), and resetMovingAverage().
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Definition at line 376 of file Controller.h.
Referenced by outputTiEnergy(), and writeTiEnergyData().
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Definition at line 228 of file Controller.h.
Referenced by outputTiEnergy(), and writeTiEnergyData().
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Definition at line 188 of file Controller.h.
Referenced by adaptTempUpdate(), printEnergies(), and printMinimizeEnergies().
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totalEnergy at firstTimestep
Definition at line 249 of file Controller.h.
Referenced by Controller(), and printEnergies().
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Definition at line 447 of file Controller.h.
Referenced by printEnergies(), and resetMovingAverage().
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Definition at line 155 of file Controller.h.
Referenced by calcPressure(), and rescaleaccelMD().
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Definition at line 366 of file Controller.h.
Referenced by outputExtendedSystem().