18/09/2021

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

Paris, April 28, 2020

Two of the most impressive supercomputers in France, Joliot-Curie, operated at the CEA’s supercomputing centre (TGCC), and Occigen, operated at CPU’s supercomputing centre (CINES), are supplying urgent computing access to large computer resources to European research teams concerned in the fight versus COVID-19. The goal is to execute epidemiological scientific studies of COVID-19 virus spread, comprehend its molecular composition and conduct and massively monitor and take a look at potential long run molecules, to speed up the lookup for an powerful vaccine and support the world wide fight versus the virus. Both of those supercomputers are centered on Atos’ BullSequana system, world wide chief in digital transformation.

Right after only a number of months of GENCI’s COVID 19 quick track access, GENCI, the French countrywide large-efficiency computing agency, announces that there are now a lot more than twenty scientifically assorted COVID19 jobs, operating on its three countrywide supercomputers among which are Joliot-Curie and Occigen, together with Jean Zay at IDRIS, with the dedicated support of support teams in these facilities.

 

Joliot-Curie at TGCC

Joliot-Curie, with its 22 petaflop/s, is the most impressive supercomputer in France dedicated to tutorial and industrial open up research. As element of PRACE (Partnership for Innovative Computing in Europe), European scientists are relying on Joliot-Curie to run today 3 COVID-19 large scale jobs in the context of the PRACE COVID-19 Rapidly Keep track of phone. 1 task simulates the purposeful proteins of the SARS-CoV-2 virus designed from hundreds of thousands of atoms to comprehend the mechanisms of the virus an infection in purchase to build therapeutics. The other task uses computational screening, a nicely-identified technique applied in drug discovery, to recognize and enhance viral protein inhibitors, molecules which are able of blocking the SARS-Cov-two protein. This task could support supporting the advancement of a treatment method to slow down the COVID-19 outbreak.

The past task combines the examine of the result of antimalarial medicines on numerous human coronary heart tempo varieties taking into account a assortment of comorbidities that may well be present in the contaminated populace, and also uses computational fluid dynamics (CFD) to much better comprehend the complicated hemodynamics linked with Nord-South Syndrome.

In addition to these PRACE COVID-19 Rapidly Keep track of jobs, teams of scientists are carrying out preparatory simulations on precedence countrywide allocations of computing potential on the Joliot-Curie supercomputer. For case in point, scientists from the Grenoble Interdisciplinary Investigation Institute (IRIG) and the CEA’s Joliot Institute are functioning on the lookup of inhibitors in COVID-19. The SPIKE protein enables the virus to penetrate the mobile membrane. Many thanks to the simulation of the electronic composition of the protein and the linked inhibitor, it is attainable to present exact details on the power of the inhibition but also structural details to recognize the amino acids involved and their linked polarities. This initial get the job done produced it attainable to validate the method and consequently to post a fifteen-million-hour task to PRACE to examine the microscopic and thermodynamic variables that may well or may well not favour the interaction amongst the major SARS-CoV-two protease and promising new inhibitors. The objective is to make an ab initio in silico software to estimate accurately the interaction properties of proteins interacting with all varieties of ligand households.

 

Occigen at CINES

Among the the COVID-19 relevant jobs on Occigen, scientists are operating simulations to examine the SARS-Cov-two helicase enzymes in further more element, in purchase to much better comprehend the genetic make-up of the virus. It is also currently being massively applied – daily past forty,000 cores, all over half of the total Occigen’s potential formed by 86,000 cores for three.five petaflop/s – with computational screening strategies, to nearly take a look at a lot more than one.five billion molecules a thousand of which will be synthesized and examined in labs for their skill to inhibit SARS-Cov-two. The scale of this virtual testing is unparalleled and is only produced attainable owing to the computing power of the supercomputer.

Stephane Requena, CTO of GENCI, claimed: “We’re proud with the three countrywide facilities to be in fight versus COVID-19 and that our impressive supercomputing and AI capabilities are currently being applied by scientists to add to these attempts. We hope that these computational findings from the twenty+ jobs currently operating on our devices, will support scientists and scientists to comprehend a lot more about the virus and in the end support build a treatment method to cease this pandemic.”

Pierre Barnabé, Head of Public Sector & Protection and Head of Major Knowledge & Cybersecurity, Atos, added: “We are honored to support all those scientists and scientists in their get the job done to support fight versus COVID-19. By utilizing the ability of our BullSequana supercomputers, which run countless numbers of periods more quickly than regular personal computers, we are enabling them to preserve useful time and aiding find a overcome to this pandemic.”

Christine Ménaché, Head of the CEA’s Pretty Substantial Computing Center (TGCC) and Boris Dintrans, Director of CINES jointly state: “All the TGCC’s and CINES’s support teams have been mobilized in a strong spirit of solidarity to meet the expectations of all customers and in certain these scientific jobs in connection with Covid19.”

Supercomputers have tens of countless numbers of processors that get the job done together to execute large calculations, system and review large quantities of knowledge utilizing AI algorithms. GENCI’s completely blended supercomputing devices symbolize today a lot more than forty one petaflop/s of computing potential and 100 petabytes of large knowledge storage.