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

Truman Slate

Paris, April 28, 2020

Two of the most powerful supercomputers in France, Joliot-Curie, operated at the CEA’s supercomputing center (TGCC), and Occigen, operated at CPU’s supercomputing center (CINES), are furnishing urgent computing accessibility to substantial personal computer means to European analysis teams associated in the battle against COVID-19. The aim is to accomplish epidemiological reports of COVID-19 virus spread, comprehend its molecular construction and habits and massively monitor and test opportunity future molecules, to speed up the look for for an efficient vaccine and assistance the global battle against the virus. Both of those supercomputers are based mostly on Atos’ BullSequana platform, global chief in digital transformation.

Soon after only a number of months of GENCI’s COVID 19 speedy monitor accessibility, GENCI, the French nationwide substantial-effectiveness computing agency, announces that there are now additional than 20 scientifically diverse COVID19 projects, working on its three nationwide supercomputers amongst which are Joliot-Curie and Occigen, jointly with Jean Zay at IDRIS, with the dedicated aid of assistance teams in these centers.

 

Joliot-Curie at TGCC

Joliot-Curie, with its 22 petaflop/s, is the most powerful supercomputer in France dedicated to tutorial and industrial open up analysis. As element of PRACE (Partnership for Sophisticated Computing in Europe), European scientists are relying on Joliot-Curie to run these days three COVID-19 substantial scale projects in the context of the PRACE COVID-19 Speedy Keep track of call. A person project simulates the useful proteins of the SARS-CoV-2 virus built from millions of atoms to comprehend the mechanisms of the virus an infection in purchase to create therapeutics. The other project uses computational screening, a very well-known technique employed in drug discovery, to determine and strengthen viral protein inhibitors, molecules which are capable of blocking the SARS-Cov-two protein. This project could aid supporting the advancement of a therapy to slow down the COVID-19 outbreak.

The very last project brings together the review of the impact of antimalarial drugs on many human coronary heart pace sorts getting into account a assortment of comorbidities that may well be existing in the contaminated populace, and also uses computational fluid dynamics (CFD) to far better comprehend the complicated hemodynamics connected with Nord-South Syndrome.

In addition to these PRACE COVID-19 Speedy Keep track of projects, teams of researchers are carrying out preparatory simulations on priority nationwide allocations of computing potential on the Joliot-Curie supercomputer. For illustration, researchers from the Grenoble Interdisciplinary Investigation Institute (IRIG) and the CEA’s Joliot Institute are doing work on the look for of inhibitors in COVID-19. The SPIKE protein allows the virus to penetrate the cell membrane. Thanks to the simulation of the digital construction of the protein and the connected inhibitor, it is probable to provide precise information on the strength of the inhibition but also structural information to determine the amino acids involved and their connected polarities. This initial operate created it probable to validate the technique and thus to submit a fifteen-million-hour project to PRACE to review the microscopic and thermodynamic variables that may well or may well not favour the conversation concerning the key SARS-CoV-two protease and promising new inhibitors. The goal is to create an ab initio in silico software to estimate properly the conversation properties of proteins interacting with all sorts of ligand family members.

 

Occigen at CINES

Among the the COVID-19 related projects on Occigen, researchers are working simulations to review the SARS-Cov-two helicase enzymes in even more depth, in purchase to far better comprehend the genetic make-up of the virus. It is also getting massively employed – everyday beyond 40,000 cores, about fifty percent of the overall Occigen’s potential formed by 86,000 cores for three.five petaflop/s – with computational screening procedures, to virtually test additional than one.five billion molecules a thousand of which will be synthesized and tested in labs for their capacity to inhibit SARS-Cov-two. The scale of this digital testing is unprecedented and is only created probable because of to the computing electricity of the supercomputer.

Stephane Requena, CTO of GENCI, mentioned: “We’re very pleased with the three nationwide centers to be in battle against COVID-19 and that our powerful supercomputing and AI capabilities are getting employed by researchers to contribute to these efforts. We hope that these computational conclusions from the 20+ projects currently working on our programs, will assistance researchers and scientists to comprehend additional about the virus and ultimately aid create a therapy to prevent this pandemic.”

Pierre Barnabé, Head of General public Sector & Protection and Head of Large Facts & Cybersecurity, Atos, extra: “We are honored to assistance these researchers and scientists in their operate to aid battle against COVID-19. By working with the ability of our BullSequana supercomputers, which run hundreds of situations more quickly than normal personal computers, we are enabling them to preserve worthwhile time and helping come across a get rid of to this pandemic.”

Christine Ménaché, Head of the CEA’s Quite Huge Computing Heart (TGCC) and Boris Dintrans, Director of CINES jointly point out: “All the TGCC’s and CINES’s assistance teams have been mobilized in a robust spirit of solidarity to fulfill the anticipations of all customers and in distinct these scientific projects in link with Covid19.”

Supercomputers have tens of hundreds of processors that operate jointly to accomplish substantial calculations, process and evaluate substantial amounts of information working with AI algorithms. GENCI’s entirely merged supercomputing programs signify these days additional than 41 petaflop/s of computing potential and 100 petabytes of enormous information storage.

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