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

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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.

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1/12/2002 SciDAC PI Mtg – Reacting Flow, L. A. Rahn Slide 11