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.
Tags: In-Situ and Scientific Visualization; Computational Chemistry; Rendering & Ray Tracing
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.
Tags: Earth System Modelling
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).
Tags: Computational Physics; Supercomputing & HPC
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.
Tags: Supercomputing & HPC; Computational Chemistry