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GPU
Technology
Conference

March 24-27, 2014 | San Jose, California
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TALK

Presentation
Details

S4670 - The Operational Impact of GPUs on ORNL's Cray XK7 Titan

Jim Rogers ( Director of Operations, National Center for Computational Sciences, Oak Ridge National Laboratory )
Jim Rogers is the Director of Operations for the National Center for Computational Sciences at Oak Ridge National Laboratory. The NCCS provides full facility and operations support for three petaFLOP-scale systems including Titan, a 27PF Cray XK7. Jim has a BS in Computer Engineering, and has worked in high performance computing systems acquisition, integration, and operation for more than 25 years.

With a peak computational capacity of more than 27PF, Oak Ridge National Lab's Cray XK7, Titan, is currently the largest computing resource available to the US Department of Energy. Titan contains 18,688 individual compute nodes, where each node pairs one commodity x86 processor with a single NVIDIA Kepler GPU. When compared to a typical multicore solution, the ability to offload substantive amounts of work to the GPUs provides benefits with significant operational impacts. Case studies show time-to-solution and energy-to-solution that are frequently more than 5 times more efficient than the non-GPU-enabled case. The need to understand how effectively the Kepler GPUs are being used by these applications is augmented by changes to the Kepler device driver and the Cray Resource Utilization software, which now provide a mechanism for reporting valuable GPU usage metrics for scheduled work and memory use, on a per job basis.

Session Level: All
Session Type: Talk
Tags: Supercomputing; Performance Optimization; Recommended Press Session – HPC-Science

Day: Tuesday, 03/25
Time: 13:30 - 13:55
Location: Room LL21A

S4410 - Visualization and Analysis of Petascale Molecular Simulations with VMD

John Stone ( Senior Research Programmer, Associate Director CUDA Center of Excellence, University of Illinois )
Highly-Rated Speaker
John Stone
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. Mr. Stone 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. Mr. Stone was awarded as an NVIDIA CUDA Fellow in 2010. Mr. Stone also provides consulting services for projects involving computer graphics, GPU computing, and high performance computing. Prior to joining University of Illinois in 1998, Mr. Stone helped develop the award winning MPEG Power Professional line of video compression tools at Heuris.

We present 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 Cray XK7 supercomputers. This talk will focus on recent algorithm developments and the applicability and efficient use of new CUDA features on state-of-the-art Kepler GPUs. We will present the latest performance results for GPU accelerated trajectory analysis runs on Cray XK7 petascale systems and GPU-accelerated workstation platforms. We will conclude with a discussion of ongoing work and future opportunities for GPU acceleration, particularly as applied to the analysis of petascale simulations of large biomolecular complexes and long simulation timescales.

Session Level: Intermediate
Session Type: Talk
Tags: Molecular Dynamics; Supercomputing; Big Data Analytics & Data Algorithms; Scientific Visualization

Day: Tuesday, 03/25
Time: 15:30 - 16:20
Location: Room LL21E

S4708 - Comparing OpenMP 4.0 Device Constructs to OpenACC 2.0

James Beyer ( Compiler Engineer, Cray Inc )
James Beyer
James is a senior member of the compiler optimization team at Cray Inc. He received his Ph.D. from the University of Minnesota. He has been the Cray representative to OpenMP ARB and language committee since 2006. James is also the author of proposal which spawned the OpenMP accelerator subcommittee. James is Co-chair of the OpenMP accelerator subcommittee and was involved in the desing of the original OpenACC specification and is currently an active member of the OpenACC technical committee.

The talk will briefly introduce two accelerator programming directive sets with a common heritage, OpenACC 2.0 and OpenMP 4.0. After introducing the two directive sets, a side by side comparison of available features along with code examples will be presented to help developers understand their options as they the begin programming as these two programming models both become available in production compilers.

Session Level: All
Session Type: Talk
Tags: Programming Languages & Compilers; Supercomputing; Performance Optimization

Day: Tuesday, 03/25
Time: 17:00 - 17:50
Location: Room LL21F

S4394 - Attacking HIV with Petascale Molecular Dynamics Simulations on Titan and Blue Waters

James Phillips ( Senior Research Programmer, University of Illinois )
James Phillips
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.

The highly parallel molecular dynamics code NAMD was chosen in 2006 as a target application for the NSF petascale supercomputer now know as Blue Waters. NAMD was also one of the first codes to run on a GPU cluster when G80 and CUDA were introduced in 2007. When Blue Waters entered production in 2013, the first breakthrough it enabled was the complete atomic structure of the HIV capsid through calculations using NAMD, featured on the cover of Nature. How do the GPU-accelerated Cray XK7 Blue Waters and ORNL Titan machines compare to CPU-based platforms for a 64-million-atom virus simulation? Come learn the opportunities and pitfalls of taking GPU computing to the petascale and the importance of CUDA 5.5 and Kepler features in combining multicore host processors and GPUs in a legacy message-driven application.

Session Level: All
Session Type: Talk
Tags: Supercomputing; Molecular Dynamics; Recommended Press Session – HPC-Science; Recommended for All Press

Day: Wednesday, 03/26
Time: 14:00 - 14:50
Location: Room LL21C

S4400 - Petascale Molecular Ray Tracing: Accelerating VMD/Tachyon with OptiX

John Stone ( Senior Research Programmer, Associate Director CUDA Center of Excellence, University of Illinois )
Highly-Rated Speaker
John Stone
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. Mr. Stone 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. Mr. Stone was awarded as an NVIDIA CUDA Fellow in 2010. Mr. Stone also provides consulting services for projects involving computer graphics, GPU computing, and high performance computing. Prior to joining University of Illinois in 1998, Mr. Stone helped develop the award winning MPEG Power Professional line of video compression tools at Heuris.

We describe the adaptation of VMD, a popular molecular visualization and analysis tool, to exploit the Tesla K20X GPU for acceleration of large scale molecular visualization runs on Cray XK7 petascale supercomputers such as Blue Waters and Titan. We will describe ray tracing performance benefits and memory efficiency optimizations achieved through the use of custom geometric primitives and triangle mesh formats, and relate our experiences adapting the Tachyon CPU-based ray tracing engine used by VMD, to NVIDIA's OptiX GPU ray tracing framework. We will present performance data for large visualization runs on the Cray XK7, discuss our approach to integrating OptiX into VMD, and describe avenues for further improvement.

Session Level: Intermediate
Session Type: Talk
Tags: Ray Tracing; Scientific Visualization; Molecular Dynamics; Supercomputing; Recommended Press Session – HPC-Science

Day: Thursday, 03/27
Time: 10:00 - 10:25
Location: Room LL21C

Talk
 

PANEL

Presentation
Details

S4514 - Panel on Compiler Directives for Accelerated Computing

Jeff Larkin ( Developer Technology Software Engineer, NVIDIA )
Highly-Rated Speaker
Jeff Larkin
Jeff Larkin is a software engineer in NVIDIA's Developer Technology group, where he helps developers profile and optimize scientific applications. Prior to joining NVIDIA, Jeff worked as a performance engineer at Cray Inc. Jeff represents NVIDIA to both the OpenACC and OpenMP organizations.
James Beyer ( Compiler Engineer, Cray Inc. )
James is a senior member of the compiler optimization team at Cray Inc. He received his Ph.D. from the University of Minnesota. He has been the Cray representative to OpenMP ARB and language committee since 2006. James is also the author of proposal which spawned the OpenMP accelerator subcommittee. James is Co-chair of the OpenMP accelerator subcommittee and was involved in the desing of the original OpenACC specification and is currently an active member of the OpenACC technical committee.
Fernanda Foertter ( HPC User Support Specialist, Oak Ridge National Laboratory )
Highly-Rated Speaker
Fernanda Foertter is a member of the User Assistance Team at the National Center for Computational Sciences (NCCS) located at Oak Ridge National Laboratory (ORNL). This team is responsible for assisting all users at the Oak Ridge Leadership Computing Facility (OLCF). Additionally, Fernanda is responsible for the training program at the center. Her background in high performance computing started in 2006 while she was computational Materials Science graduate student at the University of Florida working on molecular dynamics simulations.
Nathan Sidwell ( Director of Sourcery Services, Mentor Graphics )
Nathan Sidwell
Nathan Sidwell is the Director of Sourcery Services at Mentor Graphics Embedded Software Division. Previously, Nathan worked at CodeSourcery, acquired by Mentor Graphics in 2010. He has worked with computer architectures and compilation systems for over 25 years. Nathan has been a GCC developer for 15 years, working on components such as the C++ front end, code generation for various established architectures and porting to new architectures.

Representatives from multiple organizations will discuss the current state and future directions for accelerated computing with compiler directives (OpenACC and OpenMP). Topics will include the status of OpenACC and OpenMP, commercial and freely available compilers, and user experiences.

Session Level: All
Session Type: Panel
Tags: Programming Languages & Compilers

Day: Wednesday, 03/26
Time: 16:00 - 16:50
Location: Room LL20C

Panel
 

SPECIAL EVENT

Presentation
Details

S4916 - Hangout: OpenACC

Mathew Colgrove ( DevTech Software Engineer, NVIDIA )
James Beyer ( Compiler Engineer, Cray )
Michael Wolfe ( Compiler Engineer, NVIDIA )
Highly-Rated Speaker

Get more face-to-face time with NVIDIA engineers, dev techs and invited experts to connect and answer all your burning questions.

Session Level: All
Session Type: Special Event
Tags: Programming Languages & Compilers

Day: Tuesday, 03/25
Time: 14:00 - 15:50
Location: Concourse Pod C

Special event