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 the CEA’s supercomputing middle (TGCC), and Occigen, operated at CPU’s supercomputing middle (CINES), are providing urgent computing obtain to huge personal computer means to European analysis teams involved in the battle towards COVID-19. The goal is to perform epidemiological experiments of COVID-19 virus unfold, fully grasp its molecular construction and habits and massively monitor and test possible potential molecules, to accelerate the lookup for an helpful vaccine and guidance the global battle towards the virus. Both of those supercomputers are based mostly on Atos’ BullSequana system, global leader in digital transformation.

Immediately after only a several months of GENCI’s COVID 19 quick keep track of obtain, GENCI, the French countrywide higher-effectiveness computing company, announces that there are now additional than twenty scientifically varied COVID19 projects, functioning on its three countrywide supercomputers between which are Joliot-Curie and Occigen, jointly with Jean Zay at IDRIS, with the committed help of guidance teams in these facilities.

 

Joliot-Curie at TGCC

Joliot-Curie, with its 22 petaflop/s, is the most impressive supercomputer in France committed to educational and industrial open up analysis. As aspect of PRACE (Partnership for State-of-the-art Computing in Europe), European scientists are relying on Joliot-Curie to operate currently 3 COVID-19 huge scale projects in the context of the PRACE COVID-19 Speedy Monitor call. One task simulates the useful proteins of the SARS-CoV-2 virus created from tens of millions of atoms to fully grasp the mechanisms of the virus infection in get to create therapeutics. The other task employs computational screening, a very well-recognised system utilised in drug discovery, to identify and strengthen viral protein inhibitors, molecules which are able of blocking the SARS-Cov-2 protein. This task could help supporting the enhancement of a procedure to slow down the COVID-19 outbreak.

The final task combines the examine of the influence of antimalarial medications on a variety of human heart tempo styles having into account a variety of comorbidities that may well be existing in the infected populace, and also employs computational fluid dynamics (CFD) to far better fully grasp the sophisticated hemodynamics connected with Nord-South Syndrome.

In addition to these PRACE COVID-19 Speedy Monitor projects, teams of scientists are carrying out preparatory simulations on priority countrywide allocations of computing potential on the Joliot-Curie supercomputer. For instance, scientists from the Grenoble Interdisciplinary Research Institute (IRIG) and the CEA’s Joliot Institute are functioning on the lookup of inhibitors in COVID-19. The SPIKE protein allows the virus to penetrate the mobile membrane. Thanks to the simulation of the electronic construction of the protein and the connected inhibitor, it is achievable to offer exact information and facts on the toughness of the inhibition but also structural information and facts to identify the amino acids involved and their connected polarities. This preliminary function built it achievable to validate the method and as a result to post a fifteen-million-hour task to PRACE to examine the microscopic and thermodynamic factors that may well or may well not favour the conversation between the primary SARS-CoV-2 protease and promising new inhibitors. The objective is to construct an ab initio in silico device to estimate precisely the conversation qualities of proteins interacting with all styles of ligand family members.

 

Occigen at CINES

Amid the COVID-19 connected projects on Occigen, scientists are functioning simulations to examine the SARS-Cov-2 helicase enzymes in further more element, in get to far better fully grasp the genetic make-up of the virus. It is also staying massively utilised – daily further than forty,000 cores, about half of the total Occigen’s potential shaped by 86,000 cores for three.5 petaflop/s – with computational screening strategies, to almost test additional than 1.5 billion molecules a thousand of which will be synthesized and tested in labs for their means to inhibit SARS-Cov-2. The scale of this digital tests is unprecedented and is only built achievable because of to the computing electricity of the supercomputer.

Stephane Requena, CTO of GENCI, reported: “We’re very pleased with the three countrywide facilities to be in battle towards COVID-19 and that our impressive supercomputing and AI abilities are staying utilised by scientists to contribute to these attempts. We hope that these computational results from the twenty+ projects at this time functioning on our units, will guidance scientists and scientists to fully grasp additional about the virus and finally help create a procedure to prevent this pandemic.”

Pierre Barnabé, Head of Community Sector & Protection and Head of Significant Info & Cybersecurity, Atos, included: “We are honored to guidance those scientists and scientists in their function to help battle towards COVID-19. By applying the functionality of our BullSequana supercomputers, which operate 1000’s of situations quicker than standard computer systems, we are enabling them to help you save precious time and encouraging come across a heal to this pandemic.”

Christine Ménaché, Head of the CEA’s Extremely Substantial Computing Middle (TGCC) and Boris Dintrans, Director of CINES jointly state: “All the TGCC’s and CINES’s guidance teams have been mobilized in a solid spirit of solidarity to meet up with the expectations of all end users and in specific these scientific projects in relationship with Covid19.”

Supercomputers have tens of 1000’s of processors that function jointly to perform huge calculations, course of action and evaluate huge quantities of information applying AI algorithms. GENCI’s altogether mixed supercomputing units stand for currently additional than forty one petaflop/s of computing potential and a hundred petabytes of significant information storage.