Paris, April 28, 2020
Two of the most powerful supercomputers in France, Joliot-Curie, operated at the CEA’s supercomputing centre (TGCC), and Occigen, operated at CPU’s supercomputing centre (CINES), are supplying urgent computing obtain to substantial laptop resources to European research teams associated in the battle against COVID-19. The intention is to conduct epidemiological scientific studies of COVID-19 virus unfold, understand its molecular composition and habits and massively screen and check prospective upcoming molecules, to speed up the look for for an powerful vaccine and support the world wide battle against the virus. Both supercomputers are centered on Atos’ BullSequana platform, world wide leader in electronic transformation.
Right after only a several weeks of GENCI’s COVID 19 quickly track obtain, GENCI, the French countrywide higher-efficiency computing company, announces that there are now a lot more than twenty scientifically various COVID19 assignments, running on its three countrywide supercomputers amongst which are Joliot-Curie and Occigen, collectively with Jean Zay at IDRIS, with the dedicated assist of support teams in these facilities.
Joliot-Curie at TGCC
Joliot-Curie, with its 22 petaflop/s, is the most powerful supercomputer in France dedicated to educational and industrial open up research. As aspect of PRACE (Partnership for Sophisticated Computing in Europe), European researchers are relying on Joliot-Curie to run currently a few COVID-19 substantial scale assignments in the context of the PRACE COVID-19 Quickly Track connect with. One particular job simulates the functional proteins of the SARS-CoV-2 virus built from hundreds of thousands of atoms to understand the mechanisms of the virus an infection in purchase to produce therapeutics. The other job employs computational screening, a effectively-recognised procedure made use of in drug discovery, to determine and increase viral protein inhibitors, molecules which are able of blocking the SARS-Cov-2 protein. This job could assist supporting the growth of a cure to sluggish down the COVID-19 outbreak.
The last job combines the research of the outcome of antimalarial medication on several human coronary heart tempo sorts taking into account a assortment of comorbidities that could be current in the contaminated population, and also employs computational fluid dynamics (CFD) to better understand the elaborate hemodynamics linked with Nord-South Syndrome.
In addition to these PRACE COVID-19 Quickly Track assignments, teams of researchers are carrying out preparatory simulations on precedence countrywide allocations of computing capacity on the Joliot-Curie supercomputer. For instance, researchers from the Grenoble Interdisciplinary Research Institute (IRIG) and the CEA’s Joliot Institute are doing the job on the look for of inhibitors in COVID-19. The SPIKE protein allows the virus to penetrate the mobile membrane. Thanks to the simulation of the electronic composition of the protein and the linked inhibitor, it is probable to provide precise details on the toughness of the inhibition but also structural details to determine the amino acids involved and their linked polarities. This preliminary perform manufactured it probable to validate the technique and therefore to submit a fifteen-million-hour job to PRACE to research the microscopic and thermodynamic elements that could or could not favour the conversation concerning the key SARS-CoV-2 protease and promising new inhibitors. The goal is to create an ab initio in silico software to estimate correctly the conversation homes of proteins interacting with all sorts of ligand people.
Occigen at CINES
Amongst the COVID-19 related assignments on Occigen, researchers are running simulations to research the SARS-Cov-2 helicase enzymes in further more element, in purchase to better understand the genetic make-up of the virus. It is also becoming massively made use of – every day further than forty,000 cores, close to fifty percent of the overall Occigen’s capacity shaped by 86,000 cores for three.five petaflop/s – with computational screening solutions, to just about check a lot more than one.five billion molecules a thousand of which will be synthesized and tested in labs for their skill to inhibit SARS-Cov-2. The scale of this virtual screening is unprecedented and is only manufactured probable due to the computing energy of the supercomputer.
Stephane Requena, CTO of GENCI, mentioned: “We’re very pleased with the three countrywide facilities to be in battle against COVID-19 and that our powerful supercomputing and AI capabilities are becoming made use of by researchers to lead to these efforts. We hope that these computational results from the twenty+ assignments at this time running on our methods, will support researchers and researchers to understand a lot more about the virus and in the end assist produce a cure to stop this pandemic.”
Pierre Barnabé, Head of General public Sector & Defense and Head of Major Facts & Cybersecurity, Atos, additional: “We are honored to support those people researchers and researchers in their perform to assist battle against COVID-19. By applying the functionality of our BullSequana supercomputers, which run thousands of times speedier than normal computer systems, we are enabling them to conserve worthwhile time and serving to discover a get rid of to this pandemic.”
Christine Ménaché, Head of the CEA’s Quite Big Computing Middle (TGCC) and Boris Dintrans, Director of CINES jointly condition: “All the TGCC’s and CINES’s support teams have been mobilized in a potent spirit of solidarity to satisfy the anticipations of all users and in certain these scientific assignments in link with Covid19.”
Supercomputers have tens of thousands of processors that perform collectively to conduct substantial calculations, course of action and evaluate substantial quantities of details applying AI algorithms. GENCI’s altogether combined supercomputing methods stand for currently a lot more than 41 petaflop/s of computing capacity and 100 petabytes of massive details storage.