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Abstract:
In this session we will detail how we accelerated the VASP software package, used for atomic scale material modeling, on GPUs. Presenters in past years have shown that a straightforward implementation of VASP on GPUs with the help of the GPU-accelerated cuFFT and cuBLAS libraries can yeild reasonable speedups, bur we will show in this session that by targeting the implementation more towards the GPU's strengths and porting additional work, we can achieve more than a 3x speedup over this. We will present the methodology we followed, for improving both single GPU performance and multi-GPU, multi-node scaling. This work has been implemented in collaboration by NVIDIA interns and engineers (Jeroen Bedorf, Przemyslaw Tredak , Dusan Stosic, Arash Ashari, Paul Springer, Darko Stosic and Sarah Tariq), and researchers from Ens-lyon, IFPEN (Paul Fleurat-Lessard and Anciaux Sedrakian), CMU(Michael Widom) and University of Chicago (Maxwell Hutchinson).
In this session we will detail how we accelerated the VASP software package, used for atomic scale material modeling, on GPUs. Presenters in past years have shown that a straightforward implementation of VASP on GPUs with the help of the GPU-accelerated cuFFT and cuBLAS libraries can yeild reasonable speedups, bur we will show in this session that by targeting the implementation more towards the GPU's strengths and porting additional work, we can achieve more than a 3x speedup over this. We will present the methodology we followed, for improving both single GPU performance and multi-GPU, multi-node scaling. This work has been implemented in collaboration by NVIDIA interns and engineers (Jeroen Bedorf, Przemyslaw Tredak , Dusan Stosic, Arash Ashari, Paul Springer, Darko Stosic and Sarah Tariq), and researchers from Ens-lyon, IFPEN (Paul Fleurat-Lessard and Anciaux Sedrakian), CMU(Michael Widom) and University of Chicago (Maxwell Hutchinson).  Back
 
Topics:
Quantum Chemistry
Type:
Talk
Event:
GTC Silicon Valley
Year:
2014
Session ID:
S4692
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Abstract:

Over the last decades video games have evolved from simple 2D sprite based animations to nearly realistic cinematic experiences. The hardware powering these games, the Graphics Processing Unit (GPU), has evolved over the last 15 years from simple fixed function triangle rasterization and texturing hardware to highly programmable and massively parallel general purpose processors with high memory bandwidth and high performance per watt. These characteristics also make GPUs ideally suited for typical supercomputing tasks. In this talk we''ll discuss how the two fields have evolved together and influenced each other, and how we have come to the point where the same hardware used for rendering the latest 3D video games is being used to try to solve the world''s most challenging problems, from human health to climate change.

Over the last decades video games have evolved from simple 2D sprite based animations to nearly realistic cinematic experiences. The hardware powering these games, the Graphics Processing Unit (GPU), has evolved over the last 15 years from simple fixed function triangle rasterization and texturing hardware to highly programmable and massively parallel general purpose processors with high memory bandwidth and high performance per watt. These characteristics also make GPUs ideally suited for typical supercomputing tasks. In this talk we''ll discuss how the two fields have evolved together and influenced each other, and how we have come to the point where the same hardware used for rendering the latest 3D video games is being used to try to solve the world''s most challenging problems, from human health to climate change.

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Topics:
HPC and Supercomputing, Gaming and AI
Type:
Talk
Event:
GTC Silicon Valley
Year:
2013
Session ID:
S3424
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Abstract:

In this session we will talk about how to improve strong scaling for molecular dynamics applications. Using the NAMD molecular dynamics code as our primary case study, we will discuss the types of issues that can impede scaling, how to use already available and custom tools to discover such issues, and how to build a model to help analyze and predict scaling performance. Although this session is primarily focused on molecular dynamics applications, most of the lessons can be applied equally well to many other areas and applications.

In this session we will talk about how to improve strong scaling for molecular dynamics applications. Using the NAMD molecular dynamics code as our primary case study, we will discuss the types of issues that can impede scaling, how to use already available and custom tools to discover such issues, and how to build a model to help analyze and predict scaling performance. Although this session is primarily focused on molecular dynamics applications, most of the lessons can be applied equally well to many other areas and applications.

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Topics:
Molecular Dynamics
Type:
Talk
Event:
GTC Silicon Valley
Year:
2012
Session ID:
S2351
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Topics:
General Interest
Type:
Webinar
Event:
GTC Webinars
Year:
2012
Session ID:
GTCE024
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Topics:
Programming Languages
Type:
Webinar
Event:
GTC Webinars
Year:
2011
Session ID:
GTCE002
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