Anton 2: Raising the bar for performance and programmability in a special-purpose molecular dynamics supercomputer

DE Shaw and JP Grossman and JA Bank and B Batson and JA Butts and JC Chao and MM Deneroff and RO Dror and A Even and CH Fenton and A Forte and J Gagliardo and G Gill and B Greskamp and CR Ho and DJ Ierardi and L Iserovich and JS Kuskin and RH Larson and T Layman and LS Lee and AK Lerer and C Li and D Killebrew and KM Mackenzie and SYH Mok and MA Moraes and R Mueller and LJ Nociolo and JL Peticolas and T Quan and D Ramot and JK Salmon and DP Scarpazza and U Ben Schafer and N Siddique and CW Snyder and J Spengler and PTP Tang and M Theobald and H Toma and B Towles and B Vitale and SC Wang and C Young, SC14: INTERNATIONAL CONFERENCE FOR HIGH PERFORMANCE COMPUTING, NETWORKING, STORAGE AND ANALYSIS, 41-53 (2014).

DOI: 10.1109/SC.2014.9

Anton 2 is a second-generation special-purpose supercomputer for molecular dynamics simulations that achieves significant gains in performance, programmability, and capacity compared to its predecessor, Anton 1. The architecture of Anton 2 is tailored for fine-grained event- driven operation, which improves performance by increasing the overlap of computation with communication, and also allows a wider range of algorithms to run efficiently, enabling many new software-based optimizations. A 512-node Anton 2 machine, currently in operation, is up to ten times faster than Anton 1 with the same number of nodes, greatly expanding the reach of all-atom biomolecular simulations. Anton 2 is the first platform to achieve simulation rates of multiple microseconds of physical time per day for systems with millions of atoms. Demonstrating strong scaling, the machine simulates a standard 23,558-atom benchmark system at a rate of 85 mu s/day-180 times faster than any commodity hardware platform or general-purpose supercomputer.

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