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GTC ON-DEMAND

Quantum Chemistry
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A Microsecond-a-day Keeps the Doctor Away: Efficient GPU Molecular Dynamics with GROMACS
Abstract:

Learn how to perform molecular dynamics simulations reaching microsecond-per-day performance on GPUs, how to achieve impressive GPU acceleration of a code that was already extremely hand-tuned for x86 CPUs, and how we hope to take it even further in the future. GROMACS is one of the most widespread programs in the world to simulate biomolecular dynamics, and has long been accelerated for CPUs with handtuned assembly code. This session will cover our challenges and successes in achieving significantly higher absolute performance with CUDA in GROMACS compared to extremely tuned CPU code both on low-end systems and massively parallel supercomputers. Join us to learn about the overall architectural decisions and features of this heterogeneous multi-level parallelization, see examples of application performance, and participate in a discussion about how future molecular simulation needs to focus on efficient throughput and sampling to achieve scaling.

 
Topics:
Quantum Chemistry, HPC and Supercomputing
Type:
Talk
Event:
GTC Silicon Valley
Year:
2013
Session ID:
S3283
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