Anton 3: Twenty Microseconds of Molecular Dynamics Simulation before Lunch

Conference Paper

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.

Full Text

Duke Authors

Cited Authors

  • Shaw, DE; Adams, PJ; Azaria, A; Bank, JA; Batson, B; Bell, A; Bergdorf, M; Bhatt, J; Adam Butts, J; Correi, T; Dirks, RM; Dror, RO; Eastwoo, MP; Edwards, B; Even, A; Feldmann, P; Fenn, M; Fenton, CH; Forte, A; Gagliardo, J; Gill, G; Gorlatova, M; Greskamp, B; Grossman, JP; Gullingsrud, J; Harper, A; Hasenplaugh, W; Heily, M; Heshmat, BC; Hunt, J; Ierardi, DJ; Iserovich, L; Jackson, BL; Johnson, NP; Kirk, MM; Klepeis, JL; Kuskin, JS; Mackenzie, KM; Mader, RJ; McGowen, R; McLaughlin, A; Moraes, MA; Nasr, MH; Nociolo, LJ; O'Donnell, L; Parker, A; Peticolas, JL; Pocina, G; Predescu, C; Quan, T; Salmon, JK; Schwink, C; Shim, KS; Siddique, N; Spengler, J; Szalay, T; Tabladillo, R; Tartler, R; Taube, AG; Theobald, M; Towles, B; Vick, W; Wang, SC; Wazlowski, M; Weingarten, MJ; Williams, JM; Yuh, KA

Published Date

  • November 14, 2021

Published In

Electronic International Standard Serial Number (EISSN)

  • 2167-4337

International Standard Serial Number (ISSN)

  • 2167-4329

International Standard Book Number 13 (ISBN-13)

  • 9781450384421

Digital Object Identifier (DOI)

  • 10.1145/3458817.3487397

Citation Source

  • Scopus