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SciDAC and Basic Energy Sciences

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

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SciDAC and Basic Energy Sciences

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  1. SciDAC and Basic Energy Sciences BES SciDAC: Reacting Flows Larry Rahn, Coordinator rahn@sandia.gov SciDAC PI Meeting, January 15, 2002 SciDAC PI Mtg – Reacting Flow, L. A. Rahn

  2. MPP S3D CFRFS BES SciDAC: Reacting Flows Projects • Two 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) (THFS?) CMCS SciDAC PI Mtg – Reacting Flow, L. A. Rahn

  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 SciDAC PI Mtg – Reacting Flow, L. A. Rahn

  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 1 2 2D DNS of H2 auto-ignition 3 4 HO2 SciDAC PI Mtg – Reacting Flow, L. A. Rahn

  5. Targets with Timelines Year 2002 2003 2004 • 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 SciDAC PI Mtg – Reacting Flow, L. A. Rahn

  6. Challenges and Interactions SciDAC PI Mtg – Reacting Flow, L. A. Rahn

  7. MPP S3D CMCS CFRFS We are building interactions with our SciDAC colleagues! TSTT SDM People GrACE LSGM Info Code CCA CSR TOPS SciDAC PI Mtg – Reacting Flow, L. A. Rahn

  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. SciDAC PI Mtg – Reacting Flow, L. A. Rahn

  9. SciDAC PI Mtg – Reacting Flow, L. A. Rahn

  10. SciDAC PI Mtg – Reacting Flow, L. A. Rahn

  11. SciDAC PI Mtg – Reacting Flow, L. A. Rahn

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