Reactive wavepacket dynamics for four atom systems on scalable parallel computers

While time-dependent quantum mechanics has been successfully applied to many three atom systems, it was nevertheless a computational challenge to use wavepacket methods to study four atom systems, systems with several heavy atoms, and systems with deep potential wells. S.K. Gray and the author are studying the reaction of OH + CO ↔ (HOCO) ↔ H + CO2, a difficult reaction by all the above criteria. Memory considerations alone made it impossible to use a single IBM RS/6000 workstation to study a four degree-of-freedom model of this system. They have developed a scalable parallel wavepacket code for the IBM SP1 and have run it on the SP1 at Argonne and at the Cornell Theory Center. The wavepacket, defined on a four dimensional grid, is spread out among the processors. Two-dimensional FFT's are used to compute the kinetic energy operator acting on the wavepacket. Accomplishing this task, which is the computationally intensive part of the calculation, requires a global transpose of the data. This transpose is the only serious communication between processors. Since the problem is essentially data-parallel, communication is regular and load-balancing is excellent. But as the problem is moderately fine-grained and messages are long, the ratio of communication to computation is somewhat high and they typically get about 55% of ideal speed-up