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Early Experiences Scaling VMD Molecular Visualization and Analysis Jobs on Blue Waters John E. Stone⇤ , Barry Isralewitz⇤ , and Klaus Schulten† ⇤ Beckman
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Document Date: 2013-09-03 15:14:21


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City

Supercomputing / Kepler / Fermi / New York / /

Company

GPU / Tutorial / IEEE Computer Society Press / AMD / NVIDIA / Computational Biophysics Group / Theoretical / VMD / IEEE Press / J. Comp / /

Country

United States / /

Currency

AMD / /

Event

Reorganization / /

Facility

Department Institute / University of Illinois / University of Missouri-Rolla / /

IndustryTerm

electrostatics algorithm / heterogeneous computing challenges / external photorealistic rendering tools / Parallel computing experiences / system software / visualization algorithms / trajectory analysis tool / fundamental machinery / sustained-petascale computing project / graphics processors / parallel processing approaches / large biomolecular systems / energy efficiency / molecular modeling applications / dynamic load balancing infrastructure / larger systems / visualization tools / accelerator processors / potential solutions / approximate state-of-the-art digital cinema projection systems / movie making tools / hybrid computing platforms / parallel analysis technologies / atom selection processing / internal software modules / molecular systems / surface algorithm / conventional multi-core software development / storage systems / petascale systems / /

MusicAlbum

I/O / /

OperatingSystem

Fermi / POSIX / /

Organization

National Center for Supercomputing Applications / University of Missouri / Computer Science Department / CUDA Center of Excellence / National Institute of Health / National Science Foundation / Technical Committee on Distributed Processing / Department Institute / University of Illinois / /

Person

Guochun Shi / Jun Shirako / Mike Houston / Jan Saam / Michael Garland / Vivek Sarkar / Thomas Ertl / Kate A. Stafford / John Nickolls / Barry Isralewitz / Jinwoo Ahn / Jared Hoberock / Adam L. Beberg / Peter Eastman / Joshua Anderson / Ron O. Dror / Andrew Dalke / Charles A. Rendleman / Andreas Dietrich / Heiko Friedrich / Paul Maragakis / Michael Krone / David J. Hardy / Yao Zhang / James M. Berger / Scott Legrand / Kalyana Chadalavada / Robert Sisneros / Morgan McGuire / David M. Peixotto / Mark Underwood / Craig Steffen / Jiying Ning / Austin Robison / William N. Scherer / Kenneth Esler / Ivan S. Ufimtsev / Benjamin G. Levine / Leonardo G. Trabuco / Patrick Miller / Vishal Vaidyanathan / Klaus Schulten / William Humphrey / Jeremy S. Meredith / Martin Stich / Xin Meng / Jeremy Enos / Axel Kohlmeyer / Christopher Aiken / John L. Klepeis / Morten Ø. Jensen / Jim Hardwick / Juan R. Perilla / Doug Petesch / David Luebke / James Bigler / John E. Stone / James C. Phillips / Christopher M. Bruns / Scott Morton / Everett Phillips / Todd J. Martinez / Keith Morley / Vasily Volkov / Peijun Zhang / Vijay S. Pande / Michael Showerman / Angela M. Gronenborn / Kyle Spafford / Wenmei W. Hwu / Kirby L. Vandivort / Ernest L. Yufenyuy / Wen Ma / Mark S. Friedrichs / David E. Shaw / Justin Gullingsrud / Jeffrey S. Vetter / David W. Borhani / Steven G. Parker / Mark Swan / Peter L. Freddolino / Nathan D. Thomsen / Volodymyr Kindratenko / David McAllister / /

Position

embedded Tcl interpreter / General / representative / researcher / scheduler data structures / dynamic work scheduler / scheduler / /

Product

Tesla K20X / Tachyon / OptiX / CPU / M OVIE R / OptiX GPU / Tesla K20X GPUs / /

ProgrammingLanguage

Fortran / C / Python / Tcl / C++ / /

ProvinceOrState

New York / Missouri / Illinois / Manitoba / /

PublishedMedium

Drug Discovery Today / /

Technology

RAM / CPU algorithm / analysis algorithms / shared memory / electrostatics algorithm / Drug Discovery / virtual memory / SASA algorithm / molecular modeling / user-defined algorithms / graphics processors / parallel analysis technologies / QuickSurf surface algorithm / load balancing / accelerator processors / key CPU algorithms / Digital TV / simulation / Animation / visualization algorithms / parallel processing / /

URL

http /

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