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Communication Dans Un Congrès Année : 2020

A quantum chemistry calculation distributed among computing facilities with Quantum Package

Anthony Scemama
Patrick Bousquet-Melou
  • Fonction : Auteur
Marie-Sophie Cabot
  • Fonction : Auteur

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.
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Dates et versions

hal-03065465 , version 1 (14-12-2020)

Identifiants

  • HAL Id : hal-03065465 , version 1

Citer

Anthony Scemama, Patrick Bousquet-Melou, Marie-Sophie Cabot, Nicolas Renon. A quantum chemistry calculation distributed among computing facilities with Quantum Package. Journées Calcul Données (JCAD) 2019, Oct 2020, Toulouse, France. ⟨hal-03065465⟩
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