The ability to simulate the way matter behaves on the atomic scale is revolutionizing materials science and everything related to it. This approach is producing new materials with exotic properties, resilient alloys for nuclear power and a new understanding of protein folding, to name just a few applications.
These advances are largely the result of ever more powerful computing machines, which aim to make simulations bigger, faster and longer.
That’s the goal but the reality is more nuanced. More powerful computers have allowed researchers to simulate huge blobs of matter containing trillions of atoms. But even on the world’s most powerful exascale computers, a full month of compute produces just a few microseconds of simulated time.
Even worse, adding more CPUs doesn’t help much. That’s because the time it takes to transmit information between these chips is the limiting factor in these calculations. Adding more chips just makes this bottleneck ...
