Paris, April 28, 2020
Two of the most potent supercomputers in France, Joliot-Curie, operated at the CEA’s supercomputing heart (TGCC), and Occigen, operated at CPU’s supercomputing heart (CINES), are furnishing urgent computing obtain to massive computer methods to European study groups concerned in the struggle in opposition to COVID-19. The purpose is to execute epidemiological research of COVID-19 virus unfold, realize its molecular framework and habits and massively display screen and check opportunity potential molecules, to speed up the look for for an efficient vaccine and aid the global struggle in opposition to the virus. Both of those supercomputers are dependent on Atos’ BullSequana system, global leader in electronic transformation.
Right after only a several months of GENCI’s COVID 19 fast keep track of obtain, GENCI, the French nationwide large-general performance computing company, announces that there are now much more than 20 scientifically various COVID19 initiatives, working on its three nationwide supercomputers amid which are Joliot-Curie and Occigen, alongside one another with Jean Zay at IDRIS, with the dedicated assist of aid groups in these centers.
Joliot-Curie at TGCC
Joliot-Curie, with its 22 petaflop/s, is the most potent supercomputer in France dedicated to educational and industrial open up study. As component of PRACE (Partnership for Highly developed Computing in Europe), European researchers are relying on Joliot-Curie to run right now a few COVID-19 massive scale initiatives in the context of the PRACE COVID-19 Speedy Track call. One project simulates the useful proteins of the SARS-CoV-2 virus constructed from hundreds of thousands of atoms to realize the mechanisms of the virus infection in order to acquire therapeutics. The other project utilizes computational screening, a properly-recognised system made use of in drug discovery, to identify and enhance viral protein inhibitors, molecules which are able of blocking the SARS-Cov-2 protein. This project could assist supporting the growth of a treatment method to slow down the COVID-19 outbreak.
The very last project combines the study of the result of antimalarial medications on numerous human heart tempo styles using into account a variety of comorbidities that may be current in the contaminated population, and also utilizes computational fluid dynamics (CFD) to greater realize the sophisticated hemodynamics linked with Nord-South Syndrome.
In addition to these PRACE COVID-19 Speedy Track initiatives, groups of scientists are carrying out preparatory simulations on priority nationwide allocations of computing capacity on the Joliot-Curie supercomputer. For case in point, scientists from the Grenoble Interdisciplinary Exploration Institute (IRIG) and the CEA’s Joliot Institute are doing the job on the look for of inhibitors in COVID-19. The SPIKE protein makes it possible for the virus to penetrate the mobile membrane. Many thanks to the simulation of the electronic framework of the protein and the linked inhibitor, it is possible to give specific data on the strength of the inhibition but also structural data to identify the amino acids concerned and their linked polarities. This original do the job built it possible to validate the strategy and thus to submit a fifteen-million-hour project to PRACE to study the microscopic and thermodynamic aspects that may or may not favour the interaction among the principal SARS-CoV-2 protease and promising new inhibitors. The aim is to create an ab initio in silico instrument to estimate correctly the interaction properties of proteins interacting with all styles of ligand family members.
Occigen at CINES
Amongst the COVID-19 similar initiatives on Occigen, scientists are working simulations to study the SARS-Cov-2 helicase enzymes in additional detail, in order to greater realize the genetic make-up of the virus. It is also becoming massively made use of – everyday past forty,000 cores, all over half of the complete Occigen’s capacity formed by 86,000 cores for three.five petaflop/s – with computational screening methods, to just about check much more than one.five billion molecules a thousand of which will be synthesized and analyzed in labs for their potential to inhibit SARS-Cov-2. The scale of this digital testing is unprecedented and is only built possible thanks to the computing electric power of the supercomputer.
Stephane Requena, CTO of GENCI, reported: “We’re proud with the three nationwide centers to be in struggle in opposition to COVID-19 and that our potent supercomputing and AI capabilities are becoming made use of by scientists to add to these initiatives. We hope that these computational results from the 20+ initiatives at this time working on our units, will aid scientists and researchers to realize much more about the virus and in the long run assist acquire a treatment method to quit this pandemic.”
Pierre Barnabé, Head of Community Sector & Protection and Head of Massive Information & Cybersecurity, Atos, added: “We are honored to aid individuals scientists and researchers in their do the job to assist struggle in opposition to COVID-19. By working with the capability of our BullSequana supercomputers, which run hundreds of instances more quickly than typical computers, we are enabling them to preserve useful time and serving to locate a overcome to this pandemic.”
Christine Ménaché, Head of the CEA’s Very Substantial Computing Middle (TGCC) and Boris Dintrans, Director of CINES jointly condition: “All the TGCC’s and CINES’s aid groups have been mobilized in a potent spirit of solidarity to fulfill the expectations of all customers and in individual these scientific initiatives in link with Covid19.”
Supercomputers have tens of hundreds of processors that do the job alongside one another to execute massive calculations, approach and examine massive quantities of details working with AI algorithms. GENCI’s completely blended supercomputing units depict right now much more than forty one petaflop/s of computing capacity and a hundred petabytes of huge details storage.