Software to Make Blue Gene Top 200 Teraflops

An anonymous reader writes "New Scientist has a story about the most intensive computer program ever created. It runs on IBM's big beast, Blue Gene/L, at Lawrence Livermore National Laboratory in California and carries out 207.3 teraflops (trillion cacluations per second). The program, called Qbox, performs very complex quantum calculations to simulate the behaviour of thousands of atoms in three dimensions. Wow."

Comments

Specs

[neonprimetime]

Specs here and yes, Suse

Re:...wow...

[mhore]

So in essence, it takes about .2 teraflops per atom... And that was only after spending a lot of time condensing the algorithms. This makes me wonder two things. First, what do these equations look like such that it takes 200 gigaflops just to model one atom. Second, over what timeframe does this simulation take place? Are we talking real-time, calculating for 50 years, what?

0.2 TFlops per atom, yes. But there are 1000 atoms, and it's molybdenum which has 42 eletrons... so that's 42,000 particles that all interact with each other. Still... that's not too many. But maybe they're considering interactions between nuclei, too. Who knows...

As for your question about what the equations look like? They're probably very nasty integrals of sines and cosines and what not to various odd (read: strange) powers and stuff. I do fairly computationally intensive simulations on some big IBM machines and just simple equations can amount to quite a bit of calculations. Nothing like what these guys are doing, though.

Finally... what time frame is the simulation over? I'd wager VERY SHORT times, maybe nanoseconds or something like that. Even casual "molecular dynamics" simulations can only probe very short timeframes. Their coarse-grained cousins can maybe do microseconds or milliseconds.

Mike.