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 simulates a million atoms at over 100 microseconds per day. Furthermore, Anton 3 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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Jorgensen CLinville RGalea ILambden EVögele MChen CTroendle ERuggiu FUlmschneider MSchiøtt BLorenz C(2025) Permeability Benchmarking: Guidelines for Comparing in Silico , in Vitro , and in Vivo Measurements Journal of Chemical Information and Modeling10.1021/acs.jcim.4c0181565:3(1067-1084)Online publication date: 17-Jan-2025
https://doi.org/10.1021/acs.jcim.4c01815
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SC '21: Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis

November 2021

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ISBN:9781450384421

DOI:10.1145/3458817

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Millisecond-scale molecular dynamics simulations on Anton

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

Anton, a special-purpose machine for molecular dynamics simulation

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