4321326
doi
10.5281/zenodo.4321326
oai:zenodo.org:4321326
Renon, Nicolas
Universite Paul Sabatier
Bousquet-Melou, Patrick
CRIANN
Cabot, Marie-Sophie
CRIANN
A quantum chemistry calculation distributed among computing facilities with Quantum Package
Scemama, Anthony
CNRS
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
CIPSI
Distributed computing
<p>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 (<a href="http://dx.doi.org/10.1021/acs.jctc.9b00176">http://dx.doi.org/10.1021/acs.jctc.9b00176</a>, <a href="https://quantumpackage.github.io/qp2/">https://quantumpackage.github.io/qp2/</a>). 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 (<a href="http://zeromq.org/">http://zeromq.org/</a>), an asychronous concurrent distrbuted messaging framework.</p>
<p>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.</p>
Zenodo
2019-10-10
info:eu-repo/semantics/lecture
4321325
1607992031.223337
6712585
md5:0c19e2fba595270ce01d47b540690910
https://zenodo.org/records/4321326/files/JCAD2019AScemama.pdf
public
10.5281/zenodo.4321325
isVersionOf
doi