The world's current most powerful supercomputer has been put to the task of finding medical compounds that are effective against Covid-19. A blog post published by IBM says that the US Department of Energy’s Oak Ridge National Laboratory has unleashed its Summit supercomputer's processing power in order to identify and study a number of drug compounds that could help combat the SARS-CoV-2 coronavirus, responsible for Covid-19.
HEXUS reported upon the USA re-taking pole position in the top500 supercomputer league with Summit, back in June 2018. Summit is an IBM made supercomputer capable of 200 petaflops. It uses a hybrid architecture that makes use of 9,216 IBM Power9 CPUs and 27,648 Nvidia V100 Tensor Core GPUs. Accompanying those processors is a total of 10PB of DDR4, HBM and NV RAM. The system uses Mellanox EDR 100G InfiniBand interconnects and consumes 13MW of power when running flat out.
Summit has been used by scientists to identify 77 small-molecule drug compounds that might warrant further study in the fight against Covid-19. To narrow the compound field down to this level more than 8,000 likely compounds were screened. Likely meant they had the potential to bind onto the main 'spike' protein of the coronavirus, rendering it unable to infect host cells. The 77 choice compounds consist of various medications and natural compounds. Now it will be necessary for medical scientists to test the 77 compounds experimentally, to determine their usability and so on. It is thought that any useful drug will also be useful against the SARS virus that spread back in 2003.
A 'day or two' vs months of computer time
Micholas Smith and Jeremy C. Smith wrote a paper about 'Repurposing Therapeutics for COVID-19: Supercomputer-Based Docking to the SARS-CoV-2 Viral Spike Protein and Viral Spike Protein-Human ACE2 Interface' which has been published by ChemRxiv. "Summit was needed to rapidly get the simulation results we needed. It took us a day or two whereas it would have taken months on a normal computer," said Jeremy Smith, Governor's Chair at the University of Tennessee (UT) and the director of the UT/ORNL Center for Molecular Biophysics. Smith went on to say that the results aren't a guarantee that one of the 77 compounds is a cure or treatment for Covid-19 but he is "very hopeful" that they provide excellent ammunition for experimentalists.
In its blog IBM highlights the work of other supercomputer facilities around the world in looking for solutions to counter the Covid-19 outbreak. This includes facilities elsewhere in the US, in China, the EU, UAE, and even the distributed computer resources of Folding@Home.
When time is of the essence, and lives are at stake, the value of supercomputers is highly evident. In related news, in early 2023 El Capitan, the world's first 2 Exaflops+ supercomputer, is set to begin operations. This AMD-powered goliath is claimed to be about 10x faster than Summit.