In recent days, the Exscalate4Cov consortium supported by the European Commission, performed the most complex supercomputing experiment ever carried out in the world to identify new therapies against the SARS Cov2 virus.

"The goal was to test over 70 billion molecules on 15 active sites of the virus by evaluating one trillion interactions in just 60 hours using entirely the two Italian supercomputers of CINECA and ENI. The 65 TeraBytes of results produced by the simulation represent the most in-depth knowledge of the interaction of the virus with possible drugs. "says Prof. Giancluca Palermo who coordinated the experiment for the Politecnico di Milano.

This has been possible thanks to the simultaneous availability of the computing power (81 petaflops: millions of billions of operations per second) of Eni's HPC5, the most powerful industrial supercomputer in the world, of CINECA's Marconi100, and the virtual screening software accelerated by the Politecnico di Milano and Cineca, and the Exscalate molecular library from Dompé. The experiment used 2300 processing nodes of the CINECA-Marconi100e Eni-HPC5 supercomputers, for a total of 1600 IBM-Power9 processors (25600 cores), 3000 Intel Xeon Gold 6252 processors (72000 cores), and 11200 NVIDIA V100 GPUs, reaching a processing capacity of over 5 million molecules per second!

This is a new milestone for research in this area. As a comparison, the simulation just carried out is more than 300 times larger and 500 times faster than the one carried out in the US states in June of this year using the American SUMMIT supercomputer.

Results will be made available on the mediate.exscalate4cov.eu portal, allowing researchers from all over the world to benefit from the great computational effort made during the experiment.

In addition to Prof. Gianluca Palermo, Davide Gadioli, Emanuele Vitali and Prof. Cristina Silvano also contributed to the experiment.