GENCI, CEA, CPU and Atos arm European scientists against COVID19 with HPC facilities

Mary P. Humphrey

Paris, April 28, 2020 Two of the most strong supercomputers in France, Joliot-Curie, operated at the CEA’s supercomputing middle (TGCC), and Occigen, operated at CPU’s supercomputing middle (CINES), are giving urgent computing access to huge laptop or computer resources to European analysis groups concerned in the fight versus COVID-19. The […]

Paris, April 28, 2020

Two of the most strong supercomputers in France, Joliot-Curie, operated at the CEA’s supercomputing middle (TGCC), and Occigen, operated at CPU’s supercomputing middle (CINES), are giving urgent computing access to huge laptop or computer resources to European analysis groups concerned in the fight versus COVID-19. The purpose is to carry out epidemiological scientific tests of COVID-19 virus unfold, recognize its molecular structure and behavior and massively screen and test likely long run molecules, to accelerate the research for an successful vaccine and aid the world-wide fight versus the virus. Equally supercomputers are dependent on Atos’ BullSequana platform, world-wide leader in electronic transformation.

After only a couple weeks of GENCI’s COVID 19 speedy monitor access, GENCI, the French countrywide high-effectiveness computing company, announces that there are now more than twenty scientifically varied COVID19 jobs, working on its three countrywide supercomputers amongst which are Joliot-Curie and Occigen, jointly with Jean Zay at IDRIS, with the focused assist of aid groups in these facilities.

 

Joliot-Curie at TGCC

Joliot-Curie, with its 22 petaflop/s, is the most strong supercomputer in France focused to educational and industrial open analysis. As aspect of PRACE (Partnership for Superior Computing in Europe), European experts are relying on Joliot-Curie to operate currently 3 COVID-19 huge scale jobs in the context of the PRACE COVID-19 Quick Observe call. A single venture simulates the purposeful proteins of the SARS-CoV-2 virus developed from millions of atoms to recognize the mechanisms of the virus an infection in order to develop therapeutics. The other venture makes use of computational screening, a nicely-acknowledged approach applied in drug discovery, to determine and boost viral protein inhibitors, molecules which are able of blocking the SARS-Cov-two protein. This venture could assist supporting the development of a cure to sluggish down the COVID-19 outbreak.

The very last venture brings together the analyze of the influence of antimalarial medication on numerous human coronary heart pace varieties taking into account a range of comorbidities that could be present in the infected population, and also makes use of computational fluid dynamics (CFD) to superior recognize the intricate hemodynamics related with Nord-South Syndrome.

In addition to these PRACE COVID-19 Quick Observe jobs, groups of researchers are carrying out preparatory simulations on priority countrywide allocations of computing potential on the Joliot-Curie supercomputer. For instance, researchers from the Grenoble Interdisciplinary Investigate Institute (IRIG) and the CEA’s Joliot Institute are doing work on the research of inhibitors in COVID-19. The SPIKE protein makes it possible for the virus to penetrate the mobile membrane. Many thanks to the simulation of the digital structure of the protein and the related inhibitor, it is achievable to provide exact facts on the energy of the inhibition but also structural facts to determine the amino acids worried and their related polarities. This initial do the job manufactured it achievable to validate the technique and thus to submit a fifteen-million-hour venture to PRACE to analyze the microscopic and thermodynamic things that could or could not favour the interaction between the major SARS-CoV-two protease and promising new inhibitors. The aim is to make an ab initio in silico device to estimate accurately the interaction properties of proteins interacting with all varieties of ligand families.

 

Occigen at CINES

Among the COVID-19 related jobs on Occigen, researchers are working simulations to analyze the SARS-Cov-two helicase enzymes in more element, in order to superior recognize the genetic make-up of the virus. It is also being massively applied – day-to-day past forty,000 cores, about fifty percent of the full Occigen’s potential shaped by 86,000 cores for three.five petaflop/s – with computational screening approaches, to practically test more than 1.five billion molecules a thousand of which will be synthesized and tested in labs for their skill to inhibit SARS-Cov-two. The scale of this virtual tests is unparalleled and is only manufactured achievable owing to the computing ability of the supercomputer.

Stephane Requena, CTO of GENCI, explained: “We’re proud with the three countrywide facilities to be in fight versus COVID-19 and that our strong supercomputing and AI capabilities are being applied by researchers to lead to these attempts. We hope that these computational conclusions from the twenty+ jobs at the moment working on our methods, will aid researchers and experts to recognize more about the virus and finally assist develop a cure to end this pandemic.”

Pierre Barnabé, Head of Public Sector & Defense and Head of Huge Facts & Cybersecurity, Atos, additional: “We are honored to aid those people researchers and experts in their do the job to assist fight versus COVID-19. By working with the functionality of our BullSequana supercomputers, which operate hundreds of times a lot quicker than common desktops, we are enabling them to help save useful time and encouraging find a cure to this pandemic.”

Christine Ménaché, Head of the CEA’s Incredibly Substantial Computing Center (TGCC) and Boris Dintrans, Director of CINES jointly condition: “All the TGCC’s and CINES’s aid groups have been mobilized in a robust spirit of solidarity to satisfy the anticipations of all users and in certain these scientific jobs in link with Covid19.”

Supercomputers have tens of hundreds of processors that do the job jointly to carry out huge calculations, course of action and evaluate huge quantities of knowledge working with AI algorithms. GENCI’s altogether combined supercomputing methods represent currently more than forty one petaflop/s of computing potential and one hundred petabytes of massive knowledge storage.

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