GENCI, CEA, CPU and Atos arm European scientists against COVID19 with HPC facilities

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 delivering urgent computing access to large laptop methods to European investigation teams concerned in the combat against COVID-19. The goal is to accomplish epidemiological reports of COVID-19 virus unfold, comprehend its molecular structure and actions and massively screen and take a look at opportunity long run molecules, to speed up the search for an helpful vaccine and support the international combat against the virus. Each supercomputers are dependent on Atos’ BullSequana system, international chief in digital transformation.

After only a number of months of GENCI’s COVID 19 speedy keep track of access, GENCI, the French countrywide significant-efficiency computing company, announces that there are now much more than 20 scientifically numerous COVID19 assignments, jogging on its 3 countrywide supercomputers amongst which are Joliot-Curie and Occigen, jointly with Jean Zay at IDRIS, with the focused aid of support teams in these facilities.

 

Joliot-Curie at TGCC

Joliot-Curie, with its 22 petaflop/s, is the most powerful supercomputer in France focused to tutorial and industrial open up investigation. As section of PRACE (Partnership for Sophisticated Computing in Europe), European scientists are relying on Joliot-Curie to run right now three COVID-19 large scale assignments in the context of the PRACE COVID-19 Speedy Monitor call. 1 undertaking simulates the practical proteins of the SARS-CoV-2 virus created from hundreds of thousands of atoms to comprehend the mechanisms of the virus an infection in order to acquire therapeutics. The other undertaking utilizes computational screening, a properly-regarded procedure used in drug discovery, to establish and enhance viral protein inhibitors, molecules which are able of blocking the SARS-Cov-two protein. This undertaking could aid supporting the growth of a procedure to slow down the COVID-19 outbreak.

The last undertaking combines the analyze of the outcome of antimalarial medicines on numerous human coronary heart pace forms having into account a selection of comorbidities that might be existing in the contaminated populace, and also utilizes computational fluid dynamics (CFD) to better comprehend the complex hemodynamics connected with Nord-South Syndrome.

In addition to these PRACE COVID-19 Speedy Monitor assignments, teams of scientists are carrying out preparatory simulations on priority countrywide allocations of computing capability on the Joliot-Curie supercomputer. For instance, scientists from the Grenoble Interdisciplinary Exploration Institute (IRIG) and the CEA’s Joliot Institute are working on the search of inhibitors in COVID-19. The SPIKE protein makes it possible for the virus to penetrate the mobile membrane. Thanks to the simulation of the digital structure of the protein and the connected inhibitor, it is doable to deliver specific details on the power of the inhibition but also structural details to establish the amino acids anxious and their connected polarities. This original work produced it doable to validate the method and therefore to post a 15-million-hour undertaking to PRACE to analyze the microscopic and thermodynamic variables that might or might not favour the interaction in between the principal SARS-CoV-two protease and promising new inhibitors. The objective is to make an ab initio in silico tool to estimate correctly the interaction properties of proteins interacting with all forms of ligand families.

 

Occigen at CINES

Amid the COVID-19 connected assignments on Occigen, scientists are jogging simulations to analyze the SARS-Cov-two helicase enzymes in even further element, in order to better comprehend the genetic make-up of the virus. It is also currently being massively used – each day further than forty,000 cores, around fifty percent of the complete Occigen’s capability shaped by 86,000 cores for 3.five petaflop/s – with computational screening procedures, to practically take a look at much more than 1.five billion molecules a thousand of which will be synthesized and tested in labs for their capacity to inhibit SARS-Cov-two. The scale of this virtual testing is unparalleled and is only produced doable owing to the computing ability of the supercomputer.

Stephane Requena, CTO of GENCI, stated: “We’re proud with the 3 countrywide facilities to be in combat against COVID-19 and that our powerful supercomputing and AI capabilities are currently being used by scientists to contribute to these attempts. We hope that these computational findings from the 20+ assignments presently jogging on our devices, will support scientists and scientists to comprehend much more about the virus and ultimately aid acquire a procedure to end this pandemic.”

Pierre Barnabé, Head of General public Sector & Defense and Head of Huge Knowledge & Cybersecurity, Atos, extra: “We are honored to support those people scientists and scientists in their work to aid combat against COVID-19. By working with the ability of our BullSequana supercomputers, which run countless numbers of instances a lot quicker than typical desktops, we are enabling them to help you save beneficial time and aiding come across a cure to this pandemic.”

Christine Ménaché, Head of the CEA’s Pretty Substantial Computing Center (TGCC) and Boris Dintrans, Director of CINES jointly condition: “All the TGCC’s and CINES’s support teams have been mobilized in a powerful spirit of solidarity to meet the anticipations of all users and in specific these scientific assignments in connection with Covid19.”

Supercomputers have tens of countless numbers of processors that work jointly to accomplish large calculations, system and examine large amounts of data working with AI algorithms. GENCI’s altogether mixed supercomputing devices signify right now much more than forty one petaflop/s of computing capability and one hundred petabytes of enormous data storage.