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SciDAC Collaborations

Related Groundwater Science Application:

Modeling Multiscale-Multiphase-Multicomponent Subsurface Reactive Flows using Advanced Computing (Peter Lichtner, Los Alamos National Laboratory, PI).

There are two groundwater science applications currently funded by SciDAC. Although these have distinct objectives, the two projects offer strong opportunities for collaboration and sharing of information. We have frequent interactions with Dr. Lichtner, including direct collaboration that resulted in a published paper (Tartakovsky et al., Water Resources Research 44: W06S04, doi:10.1029/2006WR005725, 2008). Two PNNL staff on Dr. Lichtner's project (Glenn Hammond and Steve Yabusaki) provide a strong avenue for continued communication and collaboration between the two groundwater projects.

Office of Biological and Environmental Research (BER) Project Collaborations:

The 3D parallel SPH code developed under this SciDAC project is being adapted for application to BER-funded research under the PNNL Science Focus Area: Role of Microenvironments and Transition Zones in Subsurface Reactive Contaminant Transport. This work will use the SPH code to simulate intragranular dissolution and diffusion-controlled transport of uranium in Hanford Site sediments based on molecular-scale research of Chongxuan Liu and others (Liu et al., Water Resources Research, 42: W12420, doi:10.1029/2006WR005031, 2006). This work has potential applications at the Hanford Integrated Field Challenge (IFC) site at the 300 Area (pictured below).

Centers for Enabling Technologies:

We have established collaborations with several of the SciDAC Centers and Institutes that are developing technologies of high value to our project:

• Interoperable technologies for advanced petascale simulations to improve accuracy and efficiency (ITAPS) We are working with Harold Trease (PNNL) on the grid component for the CCA STOMP framework. Tim Scheibe was invited by Xiaolin Li to give a seminar at Stony Brook in 2007 and we have worked with him on application of FronTier (front tracking code) to pore-scale simulation of mineral precipitation (crystal growth). We have met several times with Lori Diachin (ITAPS lead) to discuss our collaboration status.
• Performance Engineering Research Institute (PERI) (Performance assessment tools and support). We contributed to the PERI application survey and have initiated discussions with them on performance analysis of STOMP.
• The Scientific Data Management Center for Enabling Technologies (SDM) (Data management for workflow; Data mining for feature identification in algorithm refinement). We are using the Kepler software in the scientific workflow SAP, and Karen Schuchardt and co-workers have attended SDM meetings and provided feedback on our needs and experience with Kepler.
• Center for Technology for Advanced Scientific Component Software (TASCS) (Common Component Architecture). Bruce Palmer's SAP is extensively using CCA technology for development of the SPH and STOMP parallel codes. TASCS center staff are supporting us in getting the CCA software systems running on various parallel platforms at PNNL and NERSC. Staff from our project have attended CCA-forum meetings and provided feedback on our experience with, and needs for, the CCA framework.
• Towards optimal petascale simulations (TOPS) (High performance solvers for continuum models). We are collaborating with Carol Woodward at LLNL on scaling studies with the STOMP code based on some test problems with different solvers to determine which solver approach will be optimal for us. Carol visited PNNL in March 2007 for collaborative meetings, and we have met with her on several other occasions as well.
• Ultra-Scale Visualization Institute (Visualization of particle-based simulation results). We are collaborating with Kwan-Liu Ma and students (UC Davis) on visualization of particle data from the parallel SPH code. One of the images they developed for us appears on the home page of this website and was selected for use on the cover of the SciDAC 2008 proceedings volume. Continuing collaborative efforts will include development of a custom vis tool for integration with our multiscale framework.
• Visualization and Analytics Center for Enabling Technologies (VACET) (Visualization tools for workflow environment). Vicky Freedman attended a visualization workshop during summer 2008, and Karen Schuchardt's group has been evaluating VACET software for potential use in our scientific workflow environment.