Coronavirus has been spreading rampantly and in a race against time, scientists searching for a cure have drafted IBM’s Summit to help find “promising candidate drugs”. Summit is one of the world’s most powerful high-performance computing facilities.
One of the ways of treating an infection is with a compound that sticks to a certain part of the virus and disarms it. Compounds have to be tested and Summit has tens of thousands of processors covering an area that is as large as two tennis courts at Oak Ridge National Laboratory (ORNL). This lab has more computational power than one million top-of-the-line laptops. With that kind of power, researchers are digitally stimulating how 8,000 different molecules interact with the virus.
“It took us a day or two, whereas it has traditionally taken months on a normal computer,” said Jeremy Smith, director of the University of Tennessee/ORNL Center for Molecular Biophysics and principal researcher in the study.
While simulations alone cannot find a treatment that will work, this project was able to find 77 candidate molecules that can now be tested in trials.
Trying to find candidate molecules for coronavirus treatment is just one of the things supercomputers like Summit can do and this makes them vital in the process of discovery. Supercomputers can also simulate the birth of the universe or an atomic explosion – things that are too violent and too complicated to be recreated in a lab.
Summit is just one of the many supercomputers being used by scientists. Aurora is a $500 million Intel machine that is currently being installed at Argonne National Laboratory. Aurora will herald “the long-awaited arrival of ‘exaflop’ facilities capable of a billion, billion calculations per second (five times more than Summit) in 2021 with others to follow”.
China, Japan and the European Union are all expected to switch on similar “exascale” systems in the next five years.