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

Paris, April 28, 2020

Two of the most potent supercomputers in France, Joliot-Curie, operated at the CEA’s supercomputing center (TGCC), and Occigen, operated at CPU’s supercomputing center (CINES), are delivering urgent computing obtain to big computer methods to European investigate groups concerned in the struggle towards COVID-19. The aim is to complete epidemiological research of COVID-19 virus distribute, understand its molecular framework and actions and massively display and take a look at probable future molecules, to speed up the search for an powerful vaccine and help the world wide struggle towards the virus. Equally supercomputers are based mostly on Atos’ BullSequana platform, world wide leader in digital transformation.

Just after only a couple of weeks of GENCI’s COVID 19 speedy monitor obtain, GENCI, the French nationwide significant-general performance computing agency, announces that there are now additional than twenty scientifically numerous COVID19 projects, working on its 3 nationwide supercomputers amid which are Joliot-Curie and Occigen, alongside one another with Jean Zay at IDRIS, with the committed help of help groups in these facilities.

Joliot-Curie at TGCC

Joliot-Curie, with its 22 petaflop/s, is the most potent supercomputer in France committed to academic and industrial open up investigate. As portion of PRACE (Partnership for Highly developed Computing in Europe), European scientists are relying on Joliot-Curie to run right now 3 COVID-19 big scale projects in the context of the PRACE COVID-19 Rapid Keep track of call. A single venture simulates the functional proteins of the SARS-CoV-2 virus developed from hundreds of thousands of atoms to understand the mechanisms of the virus infection in buy to establish therapeutics. The other venture makes use of computational screening, a very well-recognised method used in drug discovery, to identify and boost viral protein inhibitors, molecules which are capable of blocking the SARS-Cov-2 protein. This venture could help supporting the development of a cure to sluggish down the COVID-19 outbreak.

The last venture combines the research of the impact of antimalarial drugs on different human heart speed varieties having into account a wide range of comorbidities that could be present in the infected population, and also makes use of computational fluid dynamics (CFD) to superior understand the elaborate hemodynamics related with Nord-South Syndrome.

In addition to these PRACE COVID-19 Rapid Keep track of projects, groups of researchers are carrying out preparatory simulations on precedence nationwide allocations of computing ability on the Joliot-Curie supercomputer. For illustration, researchers from the Grenoble Interdisciplinary Investigate Institute (IRIG) and the CEA’s Joliot Institute are functioning on the search of inhibitors in COVID-19. The SPIKE protein allows the virus to penetrate the cell membrane. Many thanks to the simulation of the electronic framework of the protein and the related inhibitor, it is doable to deliver precise facts on the toughness of the inhibition but also structural facts to identify the amino acids concerned and their related polarities. This original do the job made it doable to validate the technique and therefore to post a fifteen-million-hour venture to PRACE to research the microscopic and thermodynamic variables that could or could not favour the interaction among the principal SARS-CoV-2 protease and promising new inhibitors. The objective is to build an ab initio in silico device to estimate accurately the interaction homes of proteins interacting with all varieties of ligand families.

Occigen at CINES

Amongst the COVID-19 similar projects on Occigen, researchers are working simulations to research the SARS-Cov-2 helicase enzymes in further element, in buy to superior understand the genetic make-up of the virus. It is also currently being massively used – day-to-day outside of 40,000 cores, all-around 50 % of the complete Occigen’s ability shaped by 86,000 cores for 3.five petaflop/s – with computational screening procedures, to virtually take a look at additional than one.five billion molecules a thousand of which will be synthesized and examined in labs for their capacity to inhibit SARS-Cov-2. The scale of this digital tests is unprecedented and is only made doable thanks to the computing energy of the supercomputer.

Stephane Requena, CTO of GENCI, said: “We’re happy with the 3 nationwide facilities to be in struggle towards COVID-19 and that our potent supercomputing and AI capabilities are currently being used by researchers to contribute to these initiatives. We hope that these computational conclusions from the twenty+ projects now working on our systems, will help researchers and scientists to understand additional about the virus and in the end help establish a cure to quit this pandemic.”

Pierre Barnabé, Head of Community Sector & Protection and Head of Large Knowledge & Cybersecurity, Atos, additional: “We are honored to help individuals researchers and scientists in their do the job to help struggle towards COVID-19. By making use of the ability of our BullSequana supercomputers, which run hundreds of instances speedier than common pcs, we are enabling them to conserve worthwhile time and supporting discover a heal to this pandemic.”

Christine Ménaché, Head of the CEA’s Pretty Large Computing Middle (TGCC) and Boris Dintrans, Director of CINES jointly state: “All the TGCC’s and CINES’s help groups have been mobilized in a powerful spirit of solidarity to fulfill the anticipations of all end users and in particular these scientific projects in link with Covid19.”

Supercomputers have tens of hundreds of processors that do the job alongside one another to complete big calculations, procedure and examine big quantities of details making use of AI algorithms. GENCI’s altogether blended supercomputing systems represent right now additional than 41 petaflop/s of computing ability and one hundred petabytes of large details storage.