30 CthAwakenPrio(thread, CK_QUEUEING_IFIFO,
PRIORITY_SIZE, &priority);
41 void runComputeObjects(
int migration = 1,
int pairlists = 0,
int pressureStep = 0);
59 const BigReal timestep2,
const int ftag2,
const int useSaved2,
60 const BigReal timestep3,
const int ftag3,
const int useSaved3);
109 const BigReal,
const int,
const int,
const int);
126 #ifdef MEASURE_NAMD_WITH_PAPI
127 void papiMeasureBarrier(
int);
146 unsigned int priority;
SubmitReduction * multigratorReduction
void rescaleVelocities(int)
void minimizationQuenchVelocity(void)
void tcoupleVelocities(BigReal, int)
void addMovDragToPosition(BigReal)
virtual void algorithm(void)
SubmitReduction * pressureProfileReduction
void scaleVelocities(const BigReal velScale)
void addVelocityToPosition(BigReal)
SubmitReduction * reduction
SubmitReduction * min_reduction
void maximumMove(BigReal)
void cycleBarrier(int, int)
void addRotDragToPosition(BigReal)
void saveForce(const int ftag=Results::normal)
void langevinVelocitiesBBK2(BigReal)
void newMinimizeDirection(BigReal)
void newMinimizePosition(BigReal)
void langevinVelocitiesBBK1(BigReal)
void rattle1(BigReal, int)
void rebalanceLoad(int timestep)
void minimizeMoveDownhill(BigReal fmax2)
void addForceToMomentum(BigReal, const int ftag=Results::normal, const int useSaved=0)
void addForceToMomentum3(const BigReal timestep1, const int ftag1, const int useSaved1, const BigReal timestep2, const int ftag2, const int useSaved2, const BigReal timestep3, const int ftag3, const int useSaved3)
void submitCollections(int step, int zeroVel=0)
BigReal calcKineticEnergy()
void adaptTempUpdate(int)
void calcFixVirial(Tensor &fixVirialNormal, Tensor &fixVirialNbond, Tensor &fixVirialSlow, Vector &fixForceNormal, Vector &fixForceNbond, Vector &fixForceSlow)
void multigratorPressure(int step, int callNumber)
void berendsenPressure(int)
void submitMomentum(int step)
int rescaleVelocities_numTemps
void runComputeObjects(int migration=1, int pairlists=0, int pressureStep=0)
void rescaleaccelMD(int, int, int)
void scalePositionsVelocities(const Tensor &posScale, const Tensor &velScale)
int berendsenPressure_count
void reassignVelocities(BigReal, int)
void langevinVelocities(BigReal)
void hardWallDrude(BigReal, int)
void multigratorTemperature(int step, int callNumber)
void reinitVelocities(void)
int checkpoint_berendsenPressure_count
ControllerBroadcasts * broadcast
CollectionMgr *const collection
void stochRescaleVelocities(BigReal, int)
void newtonianVelocities(BigReal, const BigReal, const BigReal, const BigReal, const int, const int, const int)
void rescaleSoluteCharges(BigReal)
void submitMinimizeReductions(int, BigReal fmax2)
void correctMomentum(int step, BigReal drifttime)
void submitReductions(int)
SimParameters *const simParams
void rescaleVelocitiesByFactor(BigReal)