[lammps-users] How to choose the algorithm for integration at each timestep

is there anyway to choose the algorithm for integration at each timestep in LAMMPS?


Why would you want to change the integrator after each timestep? From a methodological perspective, this makes absolutely no sense, as this means you’ll never collect enough statistics from a consistent ensemble, which means you learn nothing from the simulation.

Even if you’re doing some sort of hybrid MD-Monte Carlo method, I still don’t see how changing the integrator after every timestep helps.


Dear A Ismail,
I didn't want to mean to change the integrator algorithm at each timestep. May be my language is not good enough to communicateit properly. I wanted to tell, can we choose the algorithm (e.g. velocity verlet etc.) for integration in LAMMPS? Or, is it fixed ?


OK. Now your question makes sense: LAMMPS has velocity Verlet and RESPA algorithms available. See http://lammps.sandia.gov/doc/run_style.html for details.


Everything in LAMMPS is really velocity-Verlet based (including rRESPA).
If you wanted to write fixes that did something different, like a
fix nve/euler or fix nve/runge/kutta, you could do it - but you'd
have to live with where the forces are called/computed during the timestep.