Anton 3: Twenty Microseconds of Molecular Dynamics Simulation Before Lunch

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...

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Published in:SC21: International Conference for High Performance Computing, Networking, Storage and Analysis pp. 1 - 11
Main Authors: Shaw, David E., Adams, Peter J., Azaria, Asaph, Bank, Joseph A., Batson, Brannon, Bell, Alistair, Bergdorf, Michael, Bhatt, Jhanvi, Butts, J. Adam, Correia, Timothy, Dirks, Robert M., Dror, Ron O., Eastwood, Michael P., Edwards, Bruce, Even, Amos, Feldmann, Peter, Fenn, Michael, Fenton, Christopher H., Forte, Anthony, Gagliardo, Joseph, Gill, Gennette, Gorlatova, Maria, Greskamp, Brian, Grossman, J.P., Gullingsrud, Justin, Harper, Anissa, Hasenplaugh, William, Heily, Mark, Heshmat, Benjamin Colin, Hunt, Jeremy, Ierardi, Douglas J., Iserovich, Lev, Jackson, Bryan L., Johnson, Nick P., Kirk, Mollie M., Klepeis, John L., Kuskin, Jeffrey S., Mackenzie, Kenneth M., Mader, Roy J., McGowen, Richard, McLaughlin, Adam, Moraes, Mark A., Nasrb, Mohamed H., Nociolo, Lawrence J., O'Donnell, Lief, Parker, Andrew, Peticolas, Jon L., Pocina, Goran, Predescu, Cristian, Quan, Terry, Salmon, John K., Schwink, Carl, Shim, Keun Sup, Siddique, Naseer, Spengler, Jochen, Szalay, Tamas, Tabladillo, Raymond, Tartler, Reinhard, Taube, Andrew G., Theobald, Michael, Towles, Brian, Vick, William, Wang, Stanley C., Wazlowski, Michael, Weingarten, Madeleine J., Williams, John M., Yuh, Kevin A.
Format: Conference Proceeding
Language:English
Published: ACM 14.11.2021
Subjects:
Analytical models
Biological system modeling
Computational modeling
Drugs
Heuristic algorithms
High performance computing
Proteins
ISSN:2167-4337
Online Access:Get full text
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Summary: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.
ISSN:2167-4337
DOI:10.1145/3458817.3487397