A quantum chemistry calculation distributed among computing facilities with Quantum Package

Quantum Package is an open-source software for quantum chemistry developed at the Laboratoire de Chimie et Physique Quantiques (LCPQ, Toulouse), which exhibits a good scalability up to 12000 Intel Skylake cores (http://dx.doi.org/10.1021/acs.jctc.9b00176, https://quantumpackage.github.io/qp2/). This code is based on a dynamical master/slave architecture in an asynchronous communication mode using standards of the HPC domain (MPI/OpenMP), but also relyng on the ZeroMQ library (http://zeromq.org/), an asychronous concurrent distrbuted messaging framework.

In this presentation, we show how a calculation was performed by making two MPI jobs communicate, one running on the Olympe supercomputer (CALMIP, Toulouse) and the other running on Myria (CRIANN, Rouen), seprarated by more than 700km.