NERSCPowering Scientific Discovery Since 1974



Large Scale Production Computing and Storage Requirements for Basic Energy Science Research

A DOE Technical Program Review

October 8 - 9, 2013
Hilton Washington DC North / Gaithersburg


Final Agenda

Tuesday, October 8

Time Topic Speaker
  8:00 AM Informal discussions  
  8:30 AM Welcome, Overview of Requirements Reviews Dave Goodwin, ASCR (NERSC Program Manager); Richard Gerber (NERSC)
  8:45 AM Computing in Basic Energy Sciences James Davenport, BES
  9:15 AM NERSC's 10-Year Plan Sudip Dosanjh, NERSC Director
  9:45 AM AM Break  
  Geosciences Case Studies  
 10:00 AM Large Scale 3D Geophysical Inversion & Imaging Gregory Newman, LBNL
 10:20 AM Computational Studies in Molecular Geochemistry Andy Felmy, PNNL
 10:50 AM  Direct Numerical Simulation of the Poisson-Nernst-Planck Equation in Clay Carl Steefel, LBNL
 11:20 AM Global-scale full-waveform seismic imaging of Earth’s mantle Scott French, UC Berkeley
  Materials Science Case Studies  
 11:40 AM Computational Resources for the Nanomaterials Theory Institute at the Center for Nanophase Materials Sciences Paul Kent, ORNL
 12:10 PM Group Photo  
 12:30 PM Working Lunch Presentation.  "Transitioning to NERSC-8 and Beyond: The NERSC Application Readiness Effort" Jack Deslippe, NERSC
  Materials Science Case Studies (continued)  
   1:00 PM The Materials Project David Skinner, NERSC 
   1:30 PM Large-Scale Computation for Excited State Phenomena Jeff Neaton, LBNL
   2:00 PM Computational Design of Novel Energy Materials Yun Liu, MIT
   2:30 PM PM Break  
  Scientific User Facility Case Studies  
   2:45 PM Advanced Modeling for Next-Generation BES Accelerators Robert Ryne, LBNL
   3:00 PM Advanced Light Source  Jack Deslippe, NERSC
  Combustion Case Studies  
   3:30 PM Direct Numerical Simulations of Clean and Efficient Combustion with Alternative Fuels Jackie Chen, Sandia National Laboratories
  Chemical Sciences Case Studies  
   4:00 PM Rational Catalyst Design for Energy Production Andreas Heyden, Univ. South Carolina
   4:30 PM Cross-Cutting Issues in Data Storage, Transfer, and Analysis David Skinner and All Participants
   5:00 PM Adjourn for the day  

Wednesday, October 9

Time Topic Presenter
 8:00 AM Informal Discussion  
  Chemical Sciences Case Studies (Cont'd)  
 8:30 AM Chemical reactivity, solvation and multicomponent heterogeneous processes in aqueous environments Sotiris Xantheas, PNNL
  9:00 AM Molecular Dynamics of PNIPAM Agglomerates and Composite Architectures Sanket Deshmukh, ANL
  9:30 AM Sampling Diffusive Dynamics on Long Timescales, and Simulating the Coupled Dynamics of Electrons and Nuclei Tom Miller, Caltech
10:00 AM  AM Break  
10:15 AM High-Level Findings Report All Participants
11:00 AM Schedule for Report Richard Gerber & Harvey Wasserman
11:15 AM Case Study Report Refinement and Discussions All Participants 
12:00 PM Working Lunch: Case Study Breakout Sessions All Participants 
  1:00 PM Adjourn