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2010
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Improving numerical reproducibility and stability in large-scale numerical simulations on GPUs

10 years 11 months ago
Improving numerical reproducibility and stability in large-scale numerical simulations on GPUs
The advent of general purpose graphics processing units (GPGPU's) brings about a whole new platform for running numerically intensive applications at high speeds. Their multi-core architectures enable large degrees of parallelism via a massively multi-threaded environment. Molecular dynamics (MD) simulations are particularly well-suited for GPU's because their computations are easily parallelizable. Significant performance improvements are observed when single precision floating-point arithmetic is used. However, this performance comes at the cost of accuracy: it is widely acknowledged that constant-energy (NVE) MD simulations accumulate errors as the simulation proceeds due to the inherent errors associated with integrators used for propagating the coordinates. A consequence of this numerical integration is the drift of potential energy as the simulation proceeds. Double precision arithmetic partially corrects this drifting, but is significantly slower than single precision,...
Michela Taufer, Omar Padron, Philip Saponaro, Sand
Added 13 Feb 2011
Updated 13 Feb 2011
Type Journal
Year 2010
Where IPPS
Authors Michela Taufer, Omar Padron, Philip Saponaro, Sandeep Patel
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