What is the most powerful single computer you can get today, measured in sheer numbers of double precision floating point operations per second (flops)? Possibly, the answer is a rack server (such as the HP half-width 4U in the picture below) with no less than eight(!) Nvidia Tesla M2090 cards installed. Each card offers a theoretical max of 665 Gflops of double precision computing power – a total of 5.3 Tflops (not counting any CPUs). Now, go to the Top500 and find the list from 10 years ago … November 2001. Just one of these servers would bring you a safe 3rd place on the list – very impressive for just one single machine.

One might argue that a 4U rack unit is not a very practical computer – so what’s the max you can cram into a standard-sized ATX chassis these days? Well, take four of these GPUs (and a good power supply), and you’re up to about 2.7 Tflops, theoretical peak. Ten years ago, that would bring you well into the top 10 worldwide with a box that you could put under your desk!

The Japanese “K Computer” is currently the fastest cluster out there and recently broke the 10 Pflops barrier (10¹⁶ flops)! Now, the question is: when can I expect to have that kind of performance in a desktop PC, and how about my huge millisecond protein molecular dynamics simulation?

Speculating on the future is difficult, so I’m just going to “re-blog” this review paper I stumbled upon by Michele Vendruscolo and Christopher M. Dobson, “Protein Dynamics: Moore’s Law in Molecular Biology”, Current Biology, 21, R68–R70 (2011), which speculates on the future of MD simulations. According to the authors, MD computing power sees exponential growth, so hopefully, I can one day have a 10 Pflops (I’m willing to settle for less) box under my desk. Here are some of the bold predictions from the paper:

  • In 2010 we saw the first nanosecond scale MD simulation of the Ribosome
  • In 2030 we’ll be moving up to millisecond scale MD simulation of the Ribosome
  • In 2050 we’ll be doing all-atom dynamics of entire bacteria on a nanosecond scale

I can’t wait to get older and see an all-atom bacteria simulation!