SC21 Proceedings

The International Conference for High Performance Computing, Networking, Storage, and Analysis

Anton 3: Twenty Microseconds of Molecular Dynamics Simulation Before Lunch

Authors: David E. Shaw, Mark Moraes, and Team D. E. Shaw Research (DE Shaw Research LLC)

Abstract: Anton 3 is the newest member in a family of supercomputers specially designed for atomic-level simulation of molecules relevant to biology (e.g., DNA, proteins and drug molecules). Anton 3 achieves order-of-magnitude improvements in time-to-solution over its predecessor, Anton 2 (the current state of the art), and is over 100-fold faster than any other currently available supercomputer, thereby enabling broad new avenues of research on critical questions in biology and drug discovery. This speedup means that a 512-node Anton 3 will simulate a million atoms at 100 microseconds per day. It attains this performance while consuming an order of magnitude less energy per simulated microsecond than any other machine. Like its predecessors, Anton 3 was designed from the ground up around a new custom chip to best exploit the capabilities offered by new technologies. We present here the main architectural and algorithmic developments that were necessary to achieve such significant advances.

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