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GPU
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April 4-7, 2016 | Silicon Valley
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S6253 - VMD: Petascale Molecular Visualization and Analysis with Remote Video Streaming

John Stone Senior Research Programmer, University of Illinois at Urbana-Champaign
Highly-Rated Speaker
John Stone is a senior research programmer in the Theoretical and Computational Biophysics Group at the Beckman Institute for Advanced Science and Technology, and associate director of the NVIDIA CUDA Center of Excellence at the University of Illinois. John is the lead developer of VMD, a high-performance molecular visualization tool used by researchers all over the world. His research interests include molecular visualization, GPU computing, parallel processing, ray tracing, haptics, and virtual environments. John was named an NVIDIA CUDA Fellow in 2010. In 2015, he joined the Khronos Group Advisory Panel for the Vulkan graphics API. John also provides consulting services for projects involving computer graphics, GPU computing, and high performance computing.

We'll showcase recent successes in the use of GPUs to accelerate challenging molecular visualization and analysis tasks on hardware platforms ranging from commodity desktop computers to the latest GPU-accelerated petascale supercomputers by Cray and IBM. We'll highlight the use of in-situ ray tracing and rasterization combined with GPU-accelerated video streaming for high-interactivity remote visualization, CUDA just-in-time compilation to increase the performance of data-driven visualization and analysis algorithms, and we'll describe new, GPU-accelerated, MD trajectory clustering algorithms.

Level: Intermediate
Type: Talk
Tags: In-Situ and Scientific Visualization; Computational Chemistry; Rendering & Ray Tracing

Day: Tuesday, 04/05
Time: 13:00 - 13:50
Location: Room LL21D

S6628 - Co-Designing GPU-Based Systems and Tools for Numerical Weather Predictions

Thomas Schulthess Director, Swiss National Supercomputing Centre
Thomas Schulthess is director of the Swiss National Supercomputing Centre (CSCS) and a professor for computational physics at ETH Zurich. He received his Ph.D. in physics in 1994. Since 2010, he has taken interest in refactoring climate codes to take advantage of novel, energy-efficient computing architectures.
Carlos Osuna Scientific Developer, Meteoswiss, Zurich
Carlos Osuna is a scientific software developer at MeteoSwiss, Zurich. Since 2011, he has been involved in research projects at ETH Zurich and MeteoSwiss, refactoring dynamical cores of weather codes using DSLs to port legacy codes to GPUs and provide performance portable applications. He received his Ph.D. in experimental high energy physics in 2003.

We'll discuss the hardware-software co-design project behind the most cost and energy efficient system for numerical weather prediction -- an appliance based on the Cray CS-Storm system architecture that is loaded with NVIDIA K80 GPUs and operated on behalf of MeteoSwiss by CSCS since October 2015.

Level: Intermediate
Type: Talk
Tags: Earth System Modelling

Day: Tuesday, 04/05
Time: 13:30 - 13:55
Location: Room 211A

S6425 - High-Performance Wave Modeling in Nanooptics on GPGPU-Based Supercomputers

Andrey Zakirov Researcher, Kintech Lab
Andrey Zakirov graduated from Moscow Institute of Physics and Technology (MIPT), Faculty of Applied Mathematics in 2009. In 2012, he received his Ph.D. with his thesis entitled "Application of Local-recursive nonLocal-asynchronous algorithms in full-wave numerical modeling." He was involved in the development of the program called CFmaxwell. This code allows people to model nanooptical devices and a wide range of other materials. This code is extremely effective and has no performance loss at extra large grids due to using of innovative LRnLA algorithms.

We'll tell you about our code (DTmaxwell) for full-wave 3D numerical simulation of electromagnetic and elastic waves propagation by FDTD (finite-difference time-domain) method. The code is based on local recursive non-local asynchronous (LRnLA/DiamondTile) algorithms for GPGPU and has the performance rate about 2 billion cells/sec per one GPU device especially for big data problems. Almost ideal scalability for thousands of GPUs makes it possible to model wave processes that require extra-large computational grid. We'll also consider benchmarks of code on several supercomputers (Cray Titan, Tsubame 2.5, and Lomonosov-2).

Level: Advanced
Type: Talk
Tags: Computational Physics; Supercomputing & HPC

Day: Wednesday, 04/06
Time: 16:30 - 16:55
Location: Marriott Salon 6

S6361 - Attacking HIV with Petascale Molecular Dynamics Simulations on Titan and Blue Waters

James Phillips Senior Research Programmer, University of Illinois
Highly-Rated Speaker
James Phillips is a senior research programmer in the Theoretical and Computational Biophysics Group at the Beckman Institute for Advanced Science and Technology at the University of Illinois at Urbana-Champaign. He has a Ph.D. in physics from the University of Illinois. Since 1999, James has been the lead developer of the highly scalable parallel molecular dynamics program NAMD, for which he received a Gordon Bell Award in 2002. His research interests include improving the performance and accuracy of biomolecular simulations through parallelization, optimization, hardware acceleration, better algorithms, and new methods.

Come learn the opportunities and pitfalls of taking GPU computing to the petascale. The highly parallel molecular dynamics code NAMD is used on the GPU-accelerated Cray XK7 Blue Waters and ORNL Titan machines to perform petascale biomolecular simulations, including a 64 million-atom model of the HIV capsid. In 2007, NAMD was one of the first codes to run on a GPU cluster, and it is now being prepared for the 2017 ORNL Summit supercomputer, which will feature IBM POWER9 CPUs, NVIDIA Volta GPUs, and the NVLink CPU-GPU interconnect. We'll discuss the importance of CUDA and Kepler/Maxwell features in combining multicore host processors and GPUs in a legacy message-driven application, and the promise of remote graphics for improving productivity and accessibility in petascale biology.

Level: Intermediate
Type: Talk
Tags: Supercomputing & HPC; Computational Chemistry

Day: Thursday, 04/07
Time: 10:00 - 10:25
Location: Room 211A

Talk