December 19, 2002

The molecular dynamics program NAMD (version 2.5b2, unreleased) reached an unparalleled speed this week of 1 Teraflop/s on all 3000 processors of LeMieux of the NSF supercomputer center at Pittsburgh (PSC). Announcing earlier this year a speed of 789 Gigaflop/s that lead to a Gordon Bell award, the development team lead by L. Kale., R. Skeel and J. Phillips of the NIH Resource for Macromolecular Modeling and Bioinformatics (K. Schulten, Director) in collaboration with PSC and HP made a further 27% speed increase possible. This tremendous accomplishment was realized in a molecular dynamics simulation of the NAMD program that described the protein F1 ATPase solvated in water and salt with 327,000 atoms, assuming a cut-off of non-bonded atomic interactions at 12 Angstrom.