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SciDAC2 SAP: Community-based Software Architecture for Chemistry Simulation
Curt Janssen
Project Goals
Three main objectives:
- Allow quantum chemistry (QC) codes to easily leverage each other's unique capabilities
- Enable flexible and developer-friendly coupled multi-physics simulations
- Enable better utilization of large-scale machines
Why This Is Important
Understanding and science-based design of technologies critical to DOE and national challenges, such as molecular computing, nanotech and next generation catalysts requires adoption of new approaches for large-scale collaborative development
Approach
- Team composed from DOE QC community: developers for NWChem, GAMESS and MPQC at Iowa State/Ames and Sandia.
- Have partnered with Argonne, Virginia Tech and PSC
- Jointly building components based on the Common Component Architecture
Accomplishments
- Performed a new class of highly accurate simulation by combining capabilities from two packages [1,2].
- Identified issues with native QC solvers which can now be replaced by Argonne solvers [3].
- Have demonstrated significant improvements in parallel efficiency
[1] CL Janssen, JP Kenny, IMB Nielsen, M Krishnan, V Gurumoorthi, EF Valeev and TL Windus, J. of Physics: Conf. Series 46, 220 (2006). [2] JP Kenny, CL Janssen, EF Valeev, and TL Windus, J. of Comp. Chem., in press. [3] JP Kenny, SJ Benson, Y Alexeev, J Sarich, CL Janssen, L Curfmann McInnes, M Krishnan, J Nieplocha, E Jurrus, C Fahlstrom, and TL Windus, J. of Comp. Chem. 25, 1717(2004).
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