A quantum chemistry calculation distributed among computing facilities with Quantum Package
Résumé
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.
Domaines
Chimie théorique et/ou physique
Origine : Fichiers produits par l'(les) auteur(s)