Gear predictor-corrector

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1

Hi all

I want to integrate equations of motion using fifth order gear predictor-corrector algorithm. I think that option is not there in 21st may’12 lammps. How to add it into lammps? Please explain me in little detailed way.

Thanks and regards

2

Hi all

I want to integrate equations of motion using fifth order gear
predictor-corrector algorithm.

why??

I think that option is not there in 21st may'12 lammps.

no. LAMMPS uses a velocity verlet integrator.

How to add it into lammps? Please explain me in little
detailed way.

the "little details" explanation is:
just don't do it.

axel.

3

I agree with Axel that you should think about why
you want to do this. MD has a long history of people
trying different integrators, and always coming back
to velocity Verlet. In particular high-order integrators
are not generally effective at increasing the timestep
size.

That said, you could write a fix that does some
different kind of integration, so long as you understand
at what point in the velocity-Verlet-like timestep,
the different fix methods are invoked.

Steve