Extreme parallelization

The Interface

Run i-PI and the force calculator over different HPC centers!

The implementation is based on a client-server paradigm, where i-PI acts as the server and deals with the propagation of the nuclear dynamics, whereas the calculation of the potential energy, forces and the potential energy part of the pressure virial is delegated to one or more instances of an external code, acting as clients. Since the main focus is on performing ab initio PIMD - where the cost of the force evaluation is overwhelming relative to the ionic dynamics - clarity has been privileged over speed. Still, the implementation of i-PI is efficient enough that it can be used with empirical forcefields to perform simple benchmarks and preparatory simulations. See more about i-PI implementation in the publication that accompanies its release.

socket-interface scheme