DOE Grand Challenge Applications Budget Code: KJ0101, KJ3501
In FY 1992, DOE initiated nine Phase I Grand Challenge projects (GCs) crucial to energy issues. All projects are co-funded by other DOE programs and by industrial partners or other agencies. Participants include DOE laboratories, universities, industry and other HPCC agencies. These projects address the Grand Challenges through the development of advanced algorithms and software and the use of HPCC resources. The selection of these projects was made by a panel including DOE program managers and other HPCC agency participants. Each project undergoes periodic reviews to assess research progress and future plans for continued funding. The projects are:
  1. Computational Chemistry (CC) -- parallelize key chemistry codes that permit researchers to study environment problems, using techniques such as self-consistent field (SCF), second order many-body perturbation theory (MP2), and Configuration Interaction (CI) codes;
  2. Computational Structural Biology -- develop methods for modeling components of genomes and a parallel programming environment for structural biology;
  3. Mathematical Combustion Modeling (MCM) -- develop adaptive parallel algorithms for computational fluid dynamics and apply these methods to key problems in commercial burner design;
  4. Quantum Chromodynamics Calculations -- develop lattice gauge algorithms on massively parallel machines for high energy and particle physics applications;
  5. Oil Reservoir Modeling -- construct efficient algorithms for parallel systems to model fluid flow through permeable media for better oil recovery methods from wells;
  6. The Numerical Tokamak Project -- develop and integrate particle and fluid plasma models on MPPs as part of a study of Tokamak fusion reactors;
  7. Global Climate Modeling (GCM) -- develop and implement versions of large-scale atmosphere and ocean general circulation models for MPPs;
  8. Groundwater Transport and Remediation (GTR) -- design and implement a multiphase groundwater transport code with interface tracking, fracture flow, microtransport; and
  9. First Principles Simulation of Materials Properties -- develop scalable parallel algorithms for performing local density approximation simulations of materials to novel properties for the Materials Properties Grand Challenge (MPGC).
At the end of FY 1996, Phase I of the GC program was terminated. An RFP was published for Phase II of the program with project starts early in FY 1997. The intent and grant procedures of Phase II are similar to Phase I but the projects now incorporate a infrastructural component to insure that the projects have the computational resources to complete their proposed goals.
Budget ($ M)
FY 95 Act 11.20
FY 96 Pres 10.00
FY 96 Est 10.00
FY 97 Rqst 10.00
Program Component Areas
  FY 96 FY 97
HECC 10.00 10.00
LSN    
HCS    
HuCS    
ETHR    
Agency Ties
DARPA  
NSF  
DOE  
NASA  
NIH  
NSA  
NIST  
NOAA  
EPA  
ED  
AHCPR  
VA  
Milestone Changes  
FY 1995 Actual Milestones FY 1996 Estimated Milestones FY 1997 Agency Requested Milestones
CC - developed scalable nonlinear optimization techniques and solution schemes for SCF, MP2 and CI codes. Expanded interactions and benchmarking with industrial collaborators.

MCM - extended code to simulate low-speed, 3D combustion flows in complex geometries, such as internal combustion engines.

GCM - applied differential sensitivity analysis and employed a barotropic closure model to resolve large-scale ocean dynamics. Improve strategies for coupling ocean and atmospheric models.

GTR - tested bioremediation and radionuclide decay strategies; incorporated two-phase and three-phase flow with relative permeabilities, additional chemical reactions, and simple mass transfer between phases and components into GCT.

Developed a tight-binding molecular dynamics production code for more than 2000 atoms; implemented a full large-system multiple scattering method code on the Paragon in the MPGC. 		Some representative research accomplishments of Phase I GCs in FY_1996 are:

CC -- developed scalable approaches for evaluation of multi-configuration wave functions like Multi-configuration SCF and CI.

Developed parallel algorithms for analytic SCF second derivatives and MP2 gradients. Integrated scalable input/output techniques into the codes.

GCM -- demonstrated successful coupling of atmospheric-ocean-sea ice models on MPPs.

GCT -- 3D front-tracking and simple fracture modeling were incorporated into the GCT code in the Groundwater Remediation Grand Challenge. This permitted studies of three-phase flow in fractured regimes and the role of geostatics to obtain bounding calculations for uncertainties of remediation strategies.

Classical Molecular Dynamics, Tight- Binding Molecular Dynamics, ab initio Pseudopotential, and Large Scale Multiple Scattering codes were ported to the Intel Paragon XP/S 150.

Unified graphical pre- and post-processing tools for major codes were developed.

MCM -- Incorporated radiation effects into codes that simulate the behavior of low NOx commercial burners and design algorithms for simulating high speed combustion processes in realistic 3D geometries.

RFP published for Phase II Grand Challenge Projects and technical review was begun. Thirty-six applications were submitted. 		Evaluate results from completed Phase I GC projects.

Complete Phase II GC applications review and make new awards.

The number of projects supported will be reduced to provide funding of the initiative in 'Advanced Computational Testing and Simulation.'

Funding of computational infrastructural component at the DOE's High Performance Computing Resource Centers (HPCRCs) will be coordinated with this activity.