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 giving urgent computing access to massive laptop or computer resources to European investigate groups involved in the fight in opposition to COVID-19. The intention is to conduct epidemiological studies of COVID-19 virus spread, comprehend its molecular composition and behavior and massively display and check opportunity future molecules, to speed up the research for an effective vaccine and aid the world-wide fight in opposition to the virus. Both of those supercomputers are dependent on Atos’ BullSequana platform, world-wide chief in electronic transformation.
Just after only a several months of GENCI’s COVID 19 quickly track access, GENCI, the French nationwide superior-performance computing company, announces that there are now much more than twenty scientifically varied COVID19 initiatives, working on its 3 nationwide supercomputers amongst which are Joliot-Curie and Occigen, together with Jean Zay at IDRIS, with the focused support of aid groups in these centers.
Joliot-Curie at TGCC
Joliot-Curie, with its 22 petaflop/s, is the most powerful supercomputer in France focused to academic and industrial open investigate. As section of PRACE (Partnership for Sophisticated Computing in Europe), European researchers are relying on Joliot-Curie to run now three COVID-19 massive scale initiatives in the context of the PRACE COVID-19 Speedy Observe contact. Just one task simulates the practical proteins of the SARS-CoV-2 virus developed from hundreds of thousands of atoms to comprehend the mechanisms of the virus an infection in get to build therapeutics. The other task employs computational screening, a very well-acknowledged system made use of in drug discovery, to recognize and enhance viral protein inhibitors, molecules which are capable of blocking the SARS-Cov-two protein. This task could support supporting the advancement of a treatment method to sluggish down the COVID-19 outbreak.
The very last task combines the research of the result of antimalarial medication on a variety of human heart speed varieties having into account a selection of comorbidities that could be current in the contaminated populace, and also employs computational fluid dynamics (CFD) to greater comprehend the sophisticated hemodynamics affiliated with Nord-South Syndrome.
In addition to these PRACE COVID-19 Speedy Observe initiatives, groups of researchers are carrying out preparatory simulations on priority nationwide allocations of computing capacity on the Joliot-Curie supercomputer. For instance, researchers from the Grenoble Interdisciplinary Investigation Institute (IRIG) and the CEA’s Joliot Institute are operating on the research of inhibitors in COVID-19. The SPIKE protein permits the virus to penetrate the mobile membrane. Thanks to the simulation of the digital composition of the protein and the affiliated inhibitor, it is probable to provide exact information on the power of the inhibition but also structural information to recognize the amino acids involved and their affiliated polarities. This original operate created it probable to validate the solution and therefore to submit a fifteen-million-hour task to PRACE to research the microscopic and thermodynamic things that could or could not favour the conversation amongst the principal SARS-CoV-two protease and promising new inhibitors. The objective is to construct an ab initio in silico software to estimate correctly the conversation houses of proteins interacting with all varieties of ligand households.
Occigen at CINES
Between the COVID-19 related initiatives on Occigen, researchers are working simulations to research the SARS-Cov-two helicase enzymes in even more element, in get to greater comprehend the genetic make-up of the virus. It is also currently being massively made use of – each day further than forty,000 cores, close to fifty percent of the full Occigen’s capacity shaped by 86,000 cores for 3.5 petaflop/s – with computational screening strategies, to practically check much more than one.5 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 digital screening is unprecedented and is only created probable due to the computing electricity of the supercomputer.
Stephane Requena, CTO of GENCI, claimed: “We’re happy with the 3 nationwide centers to be in fight in opposition to COVID-19 and that our powerful supercomputing and AI capabilities are currently being made use of by researchers to add to these attempts. We hope that these computational results from the twenty+ initiatives currently working on our techniques, will aid researchers and researchers to comprehend much more about the virus and finally support build a treatment method to stop this pandemic.”
Pierre Barnabé, Head of Community Sector & Protection and Head of Big Info & Cybersecurity, Atos, included: “We are honored to aid those researchers and researchers in their operate to support fight in opposition to COVID-19. By employing the capacity of our BullSequana supercomputers, which run hundreds of times more quickly than conventional personal computers, we are enabling them to preserve precious time and encouraging discover a heal to this pandemic.”
Christine Ménaché, Head of the CEA’s Extremely Big Computing Centre (TGCC) and Boris Dintrans, Director of CINES jointly point out: “All the TGCC’s and CINES’s aid groups have been mobilized in a robust spirit of solidarity to fulfill the anticipations of all buyers and in distinct these scientific initiatives in relationship with Covid19.”
Supercomputers have tens of hundreds of processors that operate together to conduct massive calculations, system and assess massive quantities of info employing AI algorithms. GENCI’s completely blended supercomputing techniques stand for now much more than forty one petaflop/s of computing capacity and 100 petabytes of large info storage.