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» Large Scale Simulation of Parallel Molecular Dynamics
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2000
ACM
13 years 11 months ago
Scalable Molecular Dynamics for Large Biomolecular Systems
We present an optimized parallelization scheme for molecular dynamics simulations of large biomolecular systems, implemented in the production-quality molecular dynamics program N...
Robert Brunner, James C. Phillips, Laxmikant V. Ka...
IPPS
2008
IEEE
14 years 1 months ago
Impact of multicores on large-scale molecular dynamics simulations
Processing nodes of the Cray XT and IBM Blue Gene Massively Parallel Processing (MPP) systems are composed of multiple execution units, sharing memory and network subsystems. Thes...
Sadaf R. Alam, Pratul K. Agarwal, Scott S. Hampton...
IPPS
2006
IEEE
14 years 1 months ago
Achieving strong scaling with NAMD on Blue Gene/L
NAMD is a scalable molecular dynamics application, which has demonstrated its performance on several parallel computer architectures. Strong scaling is necessary for molecular dyn...
Sameer Kumar, Chao Huang, George Almási, La...
IPPS
2008
IEEE
14 years 1 months ago
Overcoming scaling challenges in biomolecular simulations across multiple platforms
NAMD† is a portable parallel application for biomolecular simulations. NAMD pioneered the use of hybrid spatial and force decomposition, a technique now used by most scalable pr...
Abhinav Bhatele, Sameer Kumar, Chao Mei, James C. ...
SAC
2003
ACM
14 years 8 days ago
Real-Time Monitoring of Large Scientific Simulations
We present a distributed framework that enables real-time streaming and visualization of data generated by large remote simulations. We address issues arising from distributed cli...
Valerio Pascucci, Daniel E. Laney, Ray J. Frank, F...