23 #ifdef MEM_OPT_VERSION
24 class CollectionMasterHandler;
45 void awaken(
void) { CthAwaken(thread); };
47 #ifdef MEASURE_NAMD_WITH_PAPI
48 void resumeAfterPapiMeasureBarrier(
int step);
64 const Tensor& virial_normal_in,
const Tensor& virial_nbond_in,
const Tensor& virial_slow_in,
65 const Tensor& intVirial_normal,
const Tensor& intVirial_nbond,
const Tensor& intVirial_slow,
66 const Vector& extForce_normal,
const Vector& extForce_nbond,
const Vector& extForce_slow);
227 #ifdef MEASURE_NAMD_WITH_PAPI
228 void papiMeasureBarrier(
int,
int);
337 double startBenchTime;
339 int computesPartitioned;
345 static char tmp_string[21];
346 sprintf(tmp_string,
"FepEnergy: %6d ",X);
352 static char tmp_string[21];
353 sprintf(tmp_string,
"FepE_back: %6d ",X);
359 static char tmp_string[21];
360 sprintf(tmp_string,
"FEP: %7d",X);
366 static char tmp_string[21];
367 sprintf(tmp_string,
"TI: %7d",X);
372 #endif // CONTROLLER_H
void enqueueCollections(int)
Tensor controlPressure_slow
void recvCheckpointReq(const char *key, int task, checkpoint &cp)
void cycleBarrier(int, int)
void rescaleVelocities(int)
void rescaleaccelMD(int step, int minimize=0)
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 compareChecksums(int, int=0)
Tensor groupPressure_nbond
std::map< std::string, checkpoint * > checkpoints
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 adaptTempWriteRestart(int step)
virtual void algorithm(void)
void calc_accelMDG_mean_std(BigReal testV, int step_n, BigReal *Vmax, BigReal *Vmin, BigReal *Vavg, BigReal *M2, BigReal *sigmaV)
void adaptTempInit(int step)
void printMinimizeEnergies(int)
double stochRescaleCoefficient()
void writeExtendedSystemLabels(ofstream_namd &file)
std::vector< BigReal > multigratorOmega
BigReal electEnergySlow_f
std::vector< BigReal > multigratorNuT
Tensor groupPressure_tavg
BigReal * adaptTempPotEnergyAveNum
BigReal recent_dEdl_bond_2
RequireReduction * amd_reduction
void multigratorTemperature(int step, int callNumber)
void langevinPiston1(int)
void outputTiEnergy(int step)
static char * FEPTITLE2(int X)
Tensor langevinPiston_strainRate
std::vector< BigReal > multigratorNu
BigReal adaptTempDTavenum
Lattice checkpoint_lattice
PressureProfileReduction * ppint
ofstream_namd adaptTempRestartFile
ControllerState checkpoint_state
void writeExtendedSystemData(int step, ofstream_namd &file)
ControllerBroadcasts * broadcast
BigReal computeAlchWork(const int step)
Tensor groupPressure_slow
BigReal * adaptTempPotEnergyVar
BigReal groupPressure_avg
std::vector< BigReal > multigratorZeta
void stochRescaleVelocities(int)
BigReal recent_dEdl_elec_2
BigReal bondedEnergyDiff_f
void correctMomentum(int step)
BigReal recent_dEdl_elec_1
void berendsenPressure(int)
void langevinPiston2(int)
BigReal kineticEnergyCentered
BigReal electEnergySlow_ti_1
SubmitReduction * submit_reduction
void recvCheckpointAck(checkpoint &cp)
BigReal rescaleVelocities_sumTemps
int berendsenPressure_count
RequireReduction * multigratorReduction
BigReal electEnergyPME_ti_1
void receivePressure(int step, int minimize=0)
Tensor groupPressure_normal
void reassignVelocities(int)
void printEnergies(int step, int minimize)
virtual ~Controller(void)
BigReal multigatorCalcEnthalpy(BigReal potentialEnergy, int step, int minimize)
static char * FEPTITLE(int X)
void outputFepEnergy(int step)
CollectionMaster *const collection
BigReal * adaptTempPotEnergyAveDen
BigReal * pressureProfileAverage
RequireReduction * min_reduction
void printFepMessage(int)
BigReal stochRescaleTimefactor
BigReal * adaptTempPotEnergyVarNum
void calc_accelMDG_force_factor(BigReal k, BigReal E, BigReal testV, Tensor vir_orig, BigReal *dV, BigReal *factor, Tensor *vir)
BigReal electEnergyPME_ti_2
int rescaleVelocities_numTemps
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 traceBarrier(int, int)
int * adaptTempPotEnergySamples
PressureProfileReduction * ppnonbonded
void printDynamicsEnergies(int)
void multigratorPressure(int step, int callNumber)
BigReal kineticEnergyHalfstep
BigReal electEnergySlow_ti_2
void tcoupleVelocities(int)
SimParameters *const simParams
Tensor controlPressure_normal
static char * TITITLE(int X)
void resumeAfterTraceBarrier(int)
BigReal bondedEnergy_ti_2
RequireReduction * reduction
PressureProfileReduction * ppbonded
BigReal * adaptTempPotEnergyAve
void writeTiEnergyData(int step, ofstream_namd &file)
void writeFepEnergyData(int step, ofstream_namd &file)
void outputExtendedSystem(int step)
BigReal bondedEnergy_ti_1
Tensor positionRescaleFactor
Tensor langevinPiston_origStrainRate
BigReal goNonnativeEnergy
Tensor berendsenPressure_avg
static char * FEPTITLE_BACK(int X)
Tensor controlPressure_nbond
void adaptTempUpdate(int step, int minimize=0)
BigReal recent_dEdl_bond_1