The Socket Interface

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

Although the modular design of the code allows for direct, library-like calls to force evaluators, the main mode of functioning of i-PI allows to use a separate ab initio or empirical force evaluation code to compute interatomic forces. 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