Parallel-Replica Dynamics: Method and Applications

Blas Uberuaga
Los Alamos National Laboratory
Materials Science and Technology Division

Of the three accelerated molecular dynamics methods developed at LANL, parallel-replica dynamics is perhaps the least glamorous as it offers at most a parallel speed-up compared to direct molecular dynamics (as opposed to the exponential speed-ups achievable on a single processor with hyperdynamics and temperature accelerated dynamics). However, as will be discussed in this lecture, there are a large number of problems where parallel-replica dynamics, for one reason or another,
is the only method that can be applied effectively. I will describe the algorithm in detail, including recent advances that allow the
method to be applied to driven systems. I will also show various examples of parallel-replica simulations which would have been difficult, if not impossible, to perform with the other methods.
Finally, I will discuss the future outlook of this technique.

Back to Workshop II: Multiscale Modeling in Condensed Matter and Materials Sciences, including Mini-Workshop: Time Acceleration Methods in Atomistic Simulations