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

Paris, April 28, 2020

Two of the most impressive supercomputers in France, Joliot-Curie, operated at the CEA’s supercomputing center (TGCC), and Occigen, operated at CPU’s supercomputing center (CINES), are supplying urgent computing access to large personal computer assets to European exploration groups included in the fight in opposition to COVID-19. The intention is to perform epidemiological studies of COVID-19 virus spread, fully grasp its molecular construction and conduct and massively display screen and take a look at prospective long run molecules, to accelerate the research for an helpful vaccine and assistance the world wide fight in opposition to the virus. The two supercomputers are based mostly on Atos’ BullSequana platform, world wide chief in digital transformation.

Just after only a several weeks of GENCI’s COVID 19 quick monitor access, GENCI, the French nationwide significant-efficiency computing agency, announces that there are now much more than twenty scientifically assorted COVID19 tasks, running on its 3 nationwide supercomputers among which are Joliot-Curie and Occigen, together with Jean Zay at IDRIS, with the focused aid of assistance groups in these centers.

 

Joliot-Curie at TGCC

Joliot-Curie, with its 22 petaflop/s, is the most impressive supercomputer in France focused to tutorial and industrial open up exploration. As aspect of PRACE (Partnership for Superior Computing in Europe), European experts are relying on Joliot-Curie to run today 3 COVID-19 large scale tasks in the context of the PRACE COVID-19 Quick Track simply call. A person undertaking simulates the purposeful proteins of the SARS-CoV-2 virus constructed from millions of atoms to fully grasp the mechanisms of the virus infection in get to build therapeutics. The other undertaking utilizes computational screening, a perfectly-identified system used in drug discovery, to detect and enhance viral protein inhibitors, molecules which are capable of blocking the SARS-Cov-2 protein. This undertaking could aid supporting the development of a treatment method to sluggish down the COVID-19 outbreak.

The very last undertaking combines the research of the influence of antimalarial drugs on numerous human heart pace types getting into account a wide variety of comorbidities that may perhaps be current in the contaminated inhabitants, and also utilizes computational fluid dynamics (CFD) to improved fully grasp the intricate hemodynamics affiliated with Nord-South Syndrome.

In addition to these PRACE COVID-19 Quick Track tasks, groups of scientists are carrying out preparatory simulations on precedence nationwide allocations of computing capacity on the Joliot-Curie supercomputer. For instance, scientists from the Grenoble Interdisciplinary Exploration Institute (IRIG) and the CEA’s Joliot Institute are performing on the research of inhibitors in COVID-19. The SPIKE protein enables the virus to penetrate the mobile membrane. Many thanks to the simulation of the electronic construction of the protein and the affiliated inhibitor, it is possible to offer specific data on the strength of the inhibition but also structural data to detect the amino acids worried and their affiliated polarities. This first do the job produced it possible to validate the strategy and as a result to post a 15-million-hour undertaking to PRACE to research the microscopic and thermodynamic things that may perhaps or may perhaps not favour the conversation involving the most important SARS-CoV-2 protease and promising new inhibitors. The aim is to establish an ab initio in silico instrument to estimate properly the conversation attributes of proteins interacting with all types of ligand people.

 

Occigen at CINES

Amongst the COVID-19 linked tasks on Occigen, scientists are running simulations to research the SARS-Cov-2 helicase enzymes in further more element, in get to improved fully grasp the genetic make-up of the virus. It is also remaining massively used – daily further than forty,000 cores, around 50 % of the full Occigen’s capacity formed by 86,000 cores for 3.5 petaflop/s – with computational screening approaches, to pretty much take a look at much more than one.5 billion molecules a thousand of which will be synthesized and analyzed in labs for their skill to inhibit SARS-Cov-2. The scale of this digital testing is unparalleled and is only produced possible because of to the computing electricity of the supercomputer.

Stephane Requena, CTO of GENCI, claimed: “We’re very pleased with the 3 nationwide centers to be in fight in opposition to COVID-19 and that our impressive supercomputing and AI capabilities are remaining used by scientists to lead to these efforts. We hope that these computational results from the twenty+ tasks at the moment running on our devices, will assistance scientists and experts to fully grasp much more about the virus and finally aid build a treatment method to halt this pandemic.”

Pierre Barnabé, Head of Community Sector & Defense and Head of Big Knowledge & Cybersecurity, Atos, extra: “We are honored to assistance individuals scientists and experts in their do the job to aid fight in opposition to COVID-19. By using the ability of our BullSequana supercomputers, which run hundreds of occasions a lot quicker than typical desktops, we are enabling them to help you save important time and serving to obtain a get rid of to this pandemic.”

Christine Ménaché, Head of the CEA’s Really Huge Computing Centre (TGCC) and Boris Dintrans, Director of CINES jointly condition: “All the TGCC’s and CINES’s assistance groups have been mobilized in a sturdy spirit of solidarity to satisfy the anticipations of all consumers and in certain these scientific tasks in link with Covid19.”

Supercomputers have tens of hundreds of processors that do the job together to perform large calculations, procedure and evaluate large quantities of information using AI algorithms. GENCI’s completely combined supercomputing devices depict today much more than 41 petaflop/s of computing capacity and a hundred petabytes of substantial information storage.