As the world’s brightest minds scramble to develop a treatment, or better still, a vaccine, against the current pandemic, some in Tennessee have enlisted the help of the world’s most powerful supercomputer: IBM Summit. Housed at the U.S Department of Energy’s Oak Bridge National Laboratory, the technology occupies an area the size of two basketball courts and requires a whopping 136 miles of cabling.
Quick facts on Summit:
- It can perform 200 quadrillion (that’s 15 zeros) calculations each second
- As well as being the biggest, Summit is the fastest supercomputer in existence
- Summit was the first computer to reach one exaFLOP, or a quintillion calculations per second, during genomic analysis
- It’s the third most energy efficient supercomputer (Nvidia’s DGX SaturnV earns the top spot)
- Previous projects for the supercomputer have included simulations of the Mars landing, origins of the universe and helping to track the opioid crisis
Researchers at the University of Tennessee used the supercomputer to screen a library of 8000 chemical compounds against SARS-CoV to establish if any bound to the viral spike protein and would therefore interrupt replication. Results published in Science last month confirmed that the trimeric envelope-anchored spike protein of SARS-CoV binds with human ACE2 receptors to gain entry to host cells.
It took Summit two days to return a shortlist of 77 either previously studied, or already approved drugs that potentially impair viral replication. These promising small molecules have been recommended for further study experimentally. This project completed through massive data processing capability, equivalent to one million high-end laptops, would have taken months on a computer say the researchers.
A recent medium blog nicely explains how the supercomputer tackles these complicated mathematical problems:
“A supercomputer can do this very quickly with ML algorithms. Using 4,608 nodes — the equivalent computing power of the same number of laptops — it takes a problem, chops it into pieces, assigns them to all of the individual nodes or computers, and then brings all those pieces back together to reconstitute the solution to the problem. It’s similar to a beehive, where a hundred or so different drones are working together for a common goal, but each one has its own mission. This capability allows researchers to perform incredibly complex tasks like drug discovery.”
True to the urgency of their work the team led by Jeremy Smith at the University, have posted their findings on the pre-print server ChemRxiv here and will continue to update the submission as they run further simulations.
On releasing their findings IBM said that Summit would continue to be used for “providing ground-breaking technology for the betterment of humankind”.
