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SciDAC and Basic Energy Sciences. BES SciDAC: Reacting Flows Larry Rahn, Coordinator rahn@sandia.gov SciDAC PI Meeting, January 15, 2002. MPP S3D. CFRFS. BES SciDAC: Reacting Flows Projects. Two Projects Funded at ~ $300k/yr. each - PowerPoint PPT Presentation
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1/12/2002 SciDAC PI Mtg – Reacting Flow, L. A. Rahn Slide 1
SciDAC and Basic Energy Sciences
BES SciDAC: Reacting Flows
Larry Rahn, Coordinator
rahn@sandia.gov
SciDAC PI Meeting, January 15, 2002
1/12/2002 SciDAC PI Mtg – Reacting Flow, L. A. Rahn Slide 2
BES SciDAC: Reacting Flows ProjectsTwo Projects Funded at ~ $300k/yr. each
Terascale High-Fidelity Simulations of Turbulent Combustion with Detailed Chemistry Collaboration of four universities and SNL Arnaud Trouvé & Hong Im @ PI meeting
Computational Facility for Reacting Flow Science Collaboration of four universities, TSC, SNL Habib Najm @ PI meeting
Collaboratory for Multi-scale Chemical Science (Adopted from MICS base program)
CFRFS
MPP S3D
(THFS?)
CMCS
1/12/2002 SciDAC PI Mtg – Reacting Flow, L. A. Rahn Slide 3
Goals for BES Reacting Flow New, flexible MPP DNS code
base in CCA
Direct simulation of compression ignition of hydrocarbon fuel
Direct simulation of NOx in turbulent jet flame
Chemical analysis/reduction in multi-dimensional reacting flows using CSP
Autoignition
Jet Flame
CSP
1/12/2002 SciDAC PI Mtg – Reacting Flow, L. A. Rahn Slide 4
Both Improved Software & Hardware Required
Current MP detailed chemistry DNS on ASCI White (12 Tflop):
2D, Re< 500, H2 autoignition 2 cm2 domain, 0.5 ms flame time requires 7 days on 1024 PEs for one set
of initial conditions Science challenge problem:
3D, Re< 50, hydrocarbon auto-ignition structure and dynamics for multiple sets of initial conditions
will require performance improvement by factor of >100
Enabled by advanced integration, high-order AMR, and/or tabulation, faster computers
2D DNS of H2 auto-ignition
1 2
3 4HO2
1/12/2002 SciDAC PI Mtg – Reacting Flow, L. A. Rahn Slide 5
Targets with Timelines
MPP S3D w/ Immersed Boundary Method, new Models
Demo GrACE/CCA/AMR w/ Reaction-Diffusion
MPP S3D w/ GrACE, ImEx ARK, Load Balancing
Demo GrACE/CCA/AMR reacting flow
Demo CSP Analysis in Multi-D
Turbulent Hydrocarbon Autoignition
NOx in Turbulent Jet Flame
Automatic Chemical Reduction in Multi-D
Year
2002
2003
2004
1/12/2002 SciDAC PI Mtg – Reacting Flow, L. A. Rahn Slide 6
Challenges and InteractionsChallenge Current/future Solutions Supplier Date
Flexible Code Base Component architecture CCA 2001
High-order AMR GrACE + discretizations CFRFS TSTT
2003
Stiff Integration ImEx ARK, Operator-Split CFRFS 2002
Linear Solvers,Eigenvalue Solvers,Radiation equation
PETSC or HypreLAPACK, ?Discrete Ordinate, Trans.?
TOPS CFRFS THFS
2002-3
Physical models, Boundary Conditions
IBM, Radiation,Soot, Spray, Chemistry, Thermo
THFSCFRFS
2002-3
Solution Tabulation PRISM CFRFS 2003
Analysis / Discovery Tools / Multi-scale Info Large Data
CSP, Feature tracking,Data/pedigree Infras.?
CFRFS CMCSSDM
2002-3
1/12/2002 SciDAC PI Mtg – Reacting Flow, L. A. Rahn Slide 7
CMCS
People
Info
Code
CFRFSMPP S3D
CCA
GrACELSGM
TSTT
CSR
TOPS
We are building interactions with our SciDAC colleagues!
SDM
1/12/2002 SciDAC PI Mtg – Reacting Flow, L. A. Rahn Slide 8
Chemical Science is multi-scale and multi-disciplined and must be enabled by greater collaboration and information sharing.
The Collaboratory for Multi-scale Chemical Science (CMCS) is an informatics infrastructure enabling collaborative synthesis of multi-scale information to create knowledge, piloted in the DOE chemical sciences community.
1/12/2002 SciDAC PI Mtg – Reacting Flow, L. A. Rahn Slide 9
1/12/2002 SciDAC PI Mtg – Reacting Flow, L. A. Rahn Slide 10
1/12/2002 SciDAC PI Mtg – Reacting Flow, L. A. Rahn Slide 11
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