GTC ON-DEMAND

 
SEARCH SESSIONS
SEARCH SESSIONS

Search All
 
Refine Results:
 
Year(s)

SOCIAL MEDIA

EMAIL SUBSCRIPTION

 
 

GTC ON-DEMAND

Presentation
Media
Abstract:

With the plethora of future applications of carbon nanotube materials rapidly being realized and exploited, we are pursuing fundamental studies of structural, dynamic, and energetic properties of model single-walled carbon nanotubes in pure water and in aqueous solutions of simple inorganic salt, sodium chloride (NaCl) and sodium iodide (NaI). Our transformative research is supported and made possible because of a hybrid combination of resources at Oak Ridge National Lab such as the GPU cluster Keeneland for FEN ZI GPU molecular dynamics simulations of mean force calculations and the data-intensive cluster Nautilus for the data analysis of the GPU-computed potentials of mean force. In this talk we dive deep into the various key aspects of CNT simulations on hybrid resources. Come and learn some of the underlying challenges and get the latest solutions devised to tackle both algorithmic and scientific challenges of CNT simulations and their heterogeneous workflows with GPUs.

With the plethora of future applications of carbon nanotube materials rapidly being realized and exploited, we are pursuing fundamental studies of structural, dynamic, and energetic properties of model single-walled carbon nanotubes in pure water and in aqueous solutions of simple inorganic salt, sodium chloride (NaCl) and sodium iodide (NaI). Our transformative research is supported and made possible because of a hybrid combination of resources at Oak Ridge National Lab such as the GPU cluster Keeneland for FEN ZI GPU molecular dynamics simulations of mean force calculations and the data-intensive cluster Nautilus for the data analysis of the GPU-computed potentials of mean force. In this talk we dive deep into the various key aspects of CNT simulations on hybrid resources. Come and learn some of the underlying challenges and get the latest solutions devised to tackle both algorithmic and scientific challenges of CNT simulations and their heterogeneous workflows with GPUs.

  Back
 
Topics:
Quantum Chemistry, Developer - Algorithms
Type:
Talk
Event:
GTC Silicon Valley
Year:
2013
Session ID:
S3199
Streaming:
Download:
Share:
 
Abstract:

GPU enabled simulation of fully atomistic macromolecular simulation is rapidly gaining momentum, enabled by the massive parallelism and due to parallelizability of various components of the underlying algorithms and methodologies. The massive parallelism in the order of several hundreds to few thousands of cores, presents opportunities as well poses implementation challenges. In this talk dive deep into the various key aspects of simulation methodologies of macro molecular systems specifically adapted to GPUs. Learn some of the underlying challenges and get the latest solutions devised to tackle them in the FEN ZI code for fully atomistic macromolecular simulations.

GPU enabled simulation of fully atomistic macromolecular simulation is rapidly gaining momentum, enabled by the massive parallelism and due to parallelizability of various components of the underlying algorithms and methodologies. The massive parallelism in the order of several hundreds to few thousands of cores, presents opportunities as well poses implementation challenges. In this talk dive deep into the various key aspects of simulation methodologies of macro molecular systems specifically adapted to GPUs. Learn some of the underlying challenges and get the latest solutions devised to tackle them in the FEN ZI code for fully atomistic macromolecular simulations.

  Back
 
Topics:
Molecular Dynamics
Type:
Talk
Event:
GTC Silicon Valley
Year:
2012
Session ID:
S2207
Streaming:
Download:
Share:
 
Speakers:
Michela Taufer, Narayan Ganesan, Sandeep Patel
- University of Delaware
Abstract:
Learn how to study membrane-bound protein receptors by moving beyond the current state-of-the-art simulations that only consider small patches of physiological membranes. Towards this end, this session presents how to apply large-scale GPU-enabled computations of extended phospholipid bilayer membranes using a GPU code based on the CHARMM force field for MD simulations. Our code enables fast simulations of large membrane regions in NVT and NVE ensembles and includes different methods for the representation of the electrostatic interactions, i.e., reaction force field and Ewald summation (PME) methods. Performance and scientific results for dimyristoylphosphatidylcholine (PC) based lipid bilayers are presented.
Learn how to study membrane-bound protein receptors by moving beyond the current state-of-the-art simulations that only consider small patches of physiological membranes. Towards this end, this session presents how to apply large-scale GPU-enabled computations of extended phospholipid bilayer membranes using a GPU code based on the CHARMM force field for MD simulations. Our code enables fast simulations of large membrane regions in NVT and NVE ensembles and includes different methods for the representation of the electrostatic interactions, i.e., reaction force field and Ewald summation (PME) methods. Performance and scientific results for dimyristoylphosphatidylcholine (PC) based lipid bilayers are presented.   Back
 
Topics:
Molecular Dynamics, HPC and AI, Physics Simulation
Type:
Talk
Event:
GTC Silicon Valley
Year:
2010
Session ID:
2035
Streaming:
Download:
Share:
 
 
Previous
  • Amazon Web Services
  • IBM
  • Cisco
  • Dell EMC
  • Hewlett Packard Enterprise
  • Inspur
  • Lenovo
  • SenseTime
  • Supermicro Computers
  • Synnex
  • Autodesk
  • HP
  • Linear Technology
  • MSI Computer Corp.
  • OPTIS
  • PNY
  • SK Hynix
  • vmware
  • Abaco Systems
  • Acceleware Ltd.
  • ASUSTeK COMPUTER INC
  • Cray Inc.
  • Exxact Corporation
  • Flanders - Belgium
  • Google Cloud
  • HTC VIVE
  • Liqid
  • MapD
  • Penguin Computing
  • SAP
  • Sugon
  • Twitter
Next