timestep.h File Reference

Leapfrog time integrator. More...

#include "CoMDTypes.h"

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Functions
double	timestep (SimFlat *s, int n, real_t dt)
	Advance the simulation time to t+dt using a leap frog method (equivalent to velocity verlet). More...
void	computeForce (SimFlat *s)
void	kineticEnergy (SimFlat *s)
	Calculates total kinetic and potential energy across all tasks. More...
void	redistributeAtoms (struct SimFlatSt *sim)
	Update local and remote link cells after atoms have moved. More...

Detailed Description

Leapfrog time integrator.

Definition in file timestep.h.

Function Documentation

void computeForce

(

SimFlat *

s

)

Definition at line 61 of file timestep.c.

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void kineticEnergy

(

SimFlat *

s

)

Calculates total kinetic and potential energy across all tasks.

The local potential energy is a by-product of the force routine.

Definition at line 97 of file timestep.c.

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void redistributeAtoms

(

SimFlat *

sim

)

Update local and remote link cells after atoms have moved.

This function provides one-stop shopping for the sequence of events that must occur for a proper exchange of halo atoms after the atom positions have been updated by the integrator.

• updateLinkCells: Since atoms have moved, some may be in the wrong link cells.
• haloExchange (atom version): Sends atom data to remote tasks.
• sort: Sort the atoms.

See Also

updateLinkCells

initAtomHaloExchange

sortAtomsInCell

Definition at line 136 of file timestep.c.

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double timestep	(	SimFlat *	s,
		int	nSteps,
		real_t	dt
	)

Advance the simulation time to t+dt using a leap frog method (equivalent to velocity verlet).

Forces must be computed before calling the integrator the first time.

• Advance velocities half time step using forces
• Advance positions full time step using velocities
• Update link cells and exchange remote particles
• Compute forces
• Update velocities half time step using forces

This leaves positions, velocities, and forces at t+dt, with the forces ready to perform the half step velocity update at the top of the next call.

After nSteps the kinetic energy is computed for diagnostic output.

Definition at line 31 of file timestep.c.

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