Current Progress on the CCA Groundwater Modeling Framework Bruce Palmer, Yilin Fang, Vidhya Gurumoorthi, Computational Sciences and Mathematics Division Pacific Northwest National Laboratory Richland, WA 99352

Progress on Smoothed Particle Hydrodynamics (SPH) Framework Added functionality to model intragranular diffusion Created 2D modeling capability Added multiphase modeling capability Successfully incorporated SPH framework into current contractor build (cca-tools-contractor-acts09). Work is underway to incorporate a uranium transport model into the framework

3 SPH Framework

4

5 2D SPH Simulation

Progress on Subsurface Transport Over Multiple Phases (STOMP) Framework Continued refining grid component Increased level of encapsulation between grid component and main physics component Developed a separate component that exports grid fields using an unstructured grid syntax Currently working to separate import functionality into a separate component

STOMP Framework STOMP componentGrid component Input Grid Port Physics Solvers Time Integrator Output GA Data Mapping GA MPI Chemistry Grid PortMesh Port GA Mesh IO Component Mesh Port

8 STOMP/CCA Simulations Simulation of transport of contaminant through an array of monitoring wells at the Hanford IFRC site, using the component version of STOMP

9 Mesh IO Component

Current Status A complete framework for performing Smoothed Particle Hydrodynamics simulations exists New functionality for simulating intragranular diffusion and multiphase flow has been added to the code 2D simulation capability has been added to most of the code Model for simulating uranium transport has been developed and is scheduled for implementation Initial efforts to incorporate H5Part parallel IO libraries were only partially successful (H5Part is built on top of HDF5). Problems are associated with shared library versions of H5Part Framework has been imported using the cca-tools-contractor- acts09 tarball

Current Status STOMP framework is evolving into multiple components Grid component has been further encapsulated to eliminate dependencies between grid and physics components An output component that supports that unstructured grid syntax used in the grid component has been created Work is currently underway to separate out input from the grid component The CCA version of the code is being used as the basis for an exascale version of STOMP being developed under another project, although the CCA tools are not being used

Issues There are still some bugs in the contractor build associated with the header file block in C++ components The only large DOE platform we can run on at the moment is Chinook at PNNL. We cannot run on the Franklin or Hopper machines at NERSC. We haven’t tried a BlueGene machine. Hopper is suppose to support shared libraries, so presumably it might be able to support CCA as is Shared files are proving to be problematic in a number of ways. 1) Not all (probably most) large computers do not support them 2) Reliable builds of shared libraries are a problem (GA, HDF5) What is the status of static builds generated from CCA?

Issues (cont.) What are the current development plans for CCA going forward? Will there be sufficient resources available for maintaining, debugging, and porting existing functionality of the CCA framework?

Acknowledgements Funding for this project was provided by DOE’s Office of Advanced Scientific Computing Research under the Scientic Discovery through Advanced Computing program Computer time on Chinook supplied by the Environmental and Molecular Sciences Laboratory at Pacific Northwest National Laboratory through its Science Theme program Computer time on Franklin supplied by the National Energy Research Scientific Computing Center