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

Jannie Delucca

Paris, April 28, 2020

Two of the most strong 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 entry to substantial computer system sources to European research groups involved in the struggle against COVID-19. The goal is to carry out epidemiological scientific studies of COVID-19 virus unfold, understand its molecular structure and habits and massively display screen and examination potential potential molecules, to speed up the search for an efficient vaccine and guidance the worldwide struggle against the virus. Both equally supercomputers are dependent on Atos’ BullSequana system, worldwide leader in electronic transformation.

Immediately after only a several weeks of GENCI’s COVID 19 rapidly observe entry, GENCI, the French nationwide high-overall performance computing agency, announces that there are now a lot more than twenty scientifically diverse COVID19 projects, running on its 3 nationwide supercomputers among which are Joliot-Curie and Occigen, collectively with Jean Zay at IDRIS, with the focused support of guidance 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 research. As component of PRACE (Partnership for Sophisticated Computing in Europe), European experts are relying on Joliot-Curie to operate currently 3 COVID-19 substantial scale projects in the context of the PRACE COVID-19 Fast Keep track of call. A single venture simulates the useful proteins of the SARS-CoV-2 virus developed from millions of atoms to understand the mechanisms of the virus an infection in get to create therapeutics. The other venture works by using computational screening, a well-identified procedure made use of in drug discovery, to detect and enhance viral protein inhibitors, molecules which are capable of blocking the SARS-Cov-two protein. This venture could support supporting the improvement of a procedure to slow down the COVID-19 outbreak.

The previous venture brings together the analyze of the result of antimalarial medicine on a variety of human heart pace types taking into account a range of comorbidities that could be current in the contaminated inhabitants, and also works by using computational fluid dynamics (CFD) to much better understand the complicated hemodynamics affiliated with Nord-South Syndrome.

In addition to these PRACE COVID-19 Fast Keep track of projects, groups of researchers are carrying out preparatory simulations on priority nationwide allocations of computing ability on the Joliot-Curie supercomputer. For illustration, researchers from the Grenoble Interdisciplinary Analysis Institute (IRIG) and the CEA’s Joliot Institute are working on the search of inhibitors in COVID-19. The SPIKE protein enables the virus to penetrate the mobile membrane. Many thanks to the simulation of the digital structure of the protein and the affiliated inhibitor, it is probable to supply precise data on the energy of the inhibition but also structural data to detect the amino acids involved and their affiliated polarities. This original perform designed it probable to validate the tactic and hence to post a fifteen-million-hour venture to PRACE to analyze the microscopic and thermodynamic components that could or could not favour the interaction in between the major SARS-CoV-two protease and promising new inhibitors. The objective is to create an ab initio in silico instrument to estimate precisely the interaction properties of proteins interacting with all types of ligand families.

 

Occigen at CINES

Between the COVID-19 similar projects on Occigen, researchers are running simulations to analyze the SARS-Cov-two helicase enzymes in additional depth, in get to much better understand the genetic make-up of the virus. It is also becoming massively made use of – everyday further than forty,000 cores, all over half of the overall Occigen’s ability shaped by 86,000 cores for 3.5 petaflop/s – with computational screening strategies, to practically examination a lot more than 1.5 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 unprecedented and is only designed probable thanks to the computing electricity of the supercomputer.

Stephane Requena, CTO of GENCI, explained: “We’re happy with the 3 nationwide facilities to be in struggle against COVID-19 and that our strong supercomputing and AI capabilities are becoming made use of by researchers to add to these endeavours. We hope that these computational findings from the twenty+ projects at present running on our systems, will guidance researchers and experts to understand a lot more about the virus and ultimately support create a procedure to prevent this pandemic.”

Pierre Barnabé, Head of Public Sector & Protection and Head of Significant Facts & Cybersecurity, Atos, included: “We are honored to guidance those people researchers and experts in their perform to support struggle against COVID-19. By applying the functionality of our BullSequana supercomputers, which operate 1000’s of moments quicker than typical pcs, we are enabling them to help you save important time and encouraging uncover a treatment to this pandemic.”

Christine Ménaché, Head of the CEA’s Extremely Significant Computing Center (TGCC) and Boris Dintrans, Director of CINES jointly point out: “All the TGCC’s and CINES’s guidance groups have been mobilized in a solid spirit of solidarity to satisfy the expectations of all consumers and in particular these scientific projects in link with Covid19.”

Supercomputers have tens of 1000’s of processors that perform collectively to carry out substantial calculations, process and review substantial quantities of knowledge applying AI algorithms. GENCI’s altogether blended supercomputing systems represent currently a lot more than forty one petaflop/s of computing ability and 100 petabytes of huge knowledge storage.

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