Proceedings ArticleDOI
Anton 2: raising the bar for performance and programmability in a special-purpose molecular dynamics supercomputer
David E. Shaw,J. P. Grossman,Joseph A. Bank,Brannon Batson,J. Adam Butts,Jack C. Chao,Martin M. Deneroff,Ron O. Dror,Amos Even,Christopher H. Fenton,Anthony Forte,Joseph Gagliardo,Gennette Gill,Brian Greskamp,C. Richard Ho,Douglas J. Ierardi,Lev Iserovich,Jeffrey S. Kuskin,Richard H. Larson,Timothy Layman,Li-Siang Lee,Adam Lerer,Chester Li,Daniel Killebrew,Kenneth M. Mackenzie,Shark Yeuk-Hai Mok,Mark A. Moraes,Rolf Mueller,Lawrence J. Nociolo,Jon L. Peticolas,Terry Quan,Daniel Ramot,John K. Salmon,Daniele Paolo Scarpazza,U. Ben Schafer,Naseer Siddique,Christopher W. Snyder,Jochen Spengler,Ping Tak Peter Tang,Michael Theobald,Horia Toma,Brian Towles,Benjamin Vitale,Stanley C. Wang,Cliff Young +44 more
- pp 41-53
TLDR
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.Abstract:
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 bio molecular 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 µs/day -- 180 times faster than any commodity hardware platform or general-purpose supercomputer.read more
Citations
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Fast parallel algorithms for short-range molecular dynamics
TL;DR: Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems.
Journal ArticleDOI
OpenMM 7: Rapid development of high performance algorithms for molecular dynamics.
Peter Eastman,Jason M. Swails,John D. Chodera,Robert T. McGibbon,Yutong Zhao,Kyle A. Beauchamp,Lee-Ping Wang,Andrew C. Simmonett,Matthew P. Harrigan,Chaya D. Stern,Rafal P. Wiewiora,Bernard R. Brooks,Vijay S. Pande +12 more
TL;DR: OpenMM is a molecular dynamics simulation toolkit with a unique focus on extensibility, which makes it an ideal tool for researchers developing new simulation methods, and also allows those new methods to be immediately available to the larger community.
Journal ArticleDOI
Molecular Dynamics Simulation for All.
TL;DR: The types of information molecular dynamics simulations can provide and the ways in which they typically motivate further experimental work are described.
Journal ArticleDOI
Coarse-Grained Protein Models and Their Applications
Sebastian Kmiecik,Dominik Gront,Michal Kolinski,Lukasz Wieteska,Lukasz Wieteska,Aleksandra Elzbieta Dawid,Andrzej Kolinski +6 more
TL;DR: An overview of coarse-grained models focusing on their design, including choices of representation, models of energy functions, sampling of conformational space, and applications in the modeling of protein structure, dynamics, and interactions are provided.
Journal ArticleDOI
Molecular dynamics simulations of large macromolecular complexes
Juan R. Perilla,Boon Chong Goh,C. Keith Cassidy,Bo Liu,Rafael C. Bernardi,Till Rudack,Hang Yu,Zhe Wu,Klaus Schulten +8 more
TL;DR: The utility of molecular dynamics simulations in the critical task of relating atomic detail to the function of supramolecular complexes, a task that cannot be achieved by smaller-scale simulations or existing experimental approaches alone is reviewed.
References
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Journal ArticleDOI
Fast parallel algorithms for short-range molecular dynamics
TL;DR: In this article, three parallel algorithms for classical molecular dynamics are presented, which can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors.
Fast parallel algorithms for short-range molecular dynamics
TL;DR: Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems.
Journal ArticleDOI
Particle mesh Ewald: An N⋅log(N) method for Ewald sums in large systems
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Journal ArticleDOI
Scalable molecular dynamics with NAMD
James C. Phillips,Rosemary Braun,Wei Wang,James C. Gumbart,Emad Tajkhorshid,Elizabeth Villa,Christophe Chipot,Robert D. Skeel,Laxmikant V. Kale,Klaus Schulten +9 more
TL;DR: NAMD as discussed by the authors is a parallel molecular dynamics code designed for high-performance simulation of large biomolecular systems that scales to hundreds of processors on high-end parallel platforms, as well as tens of processors in low-cost commodity clusters, and also runs on individual desktop and laptop computers.
Journal ArticleDOI
GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation
TL;DR: A new implementation of the molecular simulation toolkit GROMACS is presented which now both achieves extremely high performance on single processors from algorithmic optimizations and hand-coded routines and simultaneously scales very well on parallel machines.
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