Scientific Data Management Center (ISIC)

1. Scientific Data Management Center (ISIC) http://sdmcenter.lbl.gov contains extensive publication list

2. Scientific Data Management Center Participating Institutions • Center PI: • Arie Shoshani LBNL • DOE Laboratories co-PIs: • Bill Gropp, Rob Ross ANL • Arie Shoshani, Doron Rotem LBNL • Terence Critchlow, Chandrika Kamath LLNL • Nagiza Samatova, Andy White ORNL • Universities co-PIs : • Mladen Vouk North Carolina State • Alok Choudhary Northwestern • Reagan Moore, Bertram Ludaescher UC San Diego (SDSC) • Calton Pu Georgia Tech

3. Phases of Scientific Exploration • Data Generation • From large scale simulations or experiments • Fast data growth with computational power • examples • HENP: 100 Teraops and 10 Petabytes by 2006 • Climate: Spatial Resolution: T42 (280 km) -> T85 (140 km) -> T170 (70 km), T42: about 1 TB/100 year run => factor of ~ 10-20 • Problems • Can’t dump the data to storage fast enough – waste of compute resources • Can’t move terabytes of data over WAN robustly – waste of scientist’s time • Can’t steer the simulation – waste of time and resource • Need to reorganize and transform data – large data intensive tasks slowingprogress

4. Phases of Scientific Exploration • Data Analysis • Analysis of large data volume • Can’t fit all data in memory • Problems • Find the relevant data – need efficient indexing • Cluster analysis – need linear scaling • Feature selection – efficient high-dimensional analysis • Data heterogeneity – combine data from diverse sources • Streamline analysis steps – output of one step needs to match input of next

5. Example Data Flow in TSI Logistical Network Courtesy: John Blondin

6. Goal: Reduce the Data Management Overhead • Efficiency • Example: parallel I/O, indexing, matching storage structures to the application • Effectiveness • Example: Access data by attributes-not files, facilitate massive data movement • New algorithms • Example: Specialized PCA techniques to separate signals or to achieve better spatial data compression • Enabling ad-hoc exploration of data • Example: by enabling exploratory “run and render” capability to analyze and visualize simulation output while the code is running

7. Approach SDM Framework • Use an integrated framework that: • Provides a scientific workflow capability • Supports data mining and analysis tools • Accelerates storage and access to data • Simplify data management tasks for the scientist • Hide details of underlying parallel and indexingtechnology • Permit assembly of modules using a simple graphical workflow description tool Scientific Process Automation Layer Data Mining & Analysis Layer Scientific Application Scientific Understanding Storage Efficient Access Layer

8. Technology Details by Layer

9. P0 P1 P2 P3 netCDF Parallel File System P0 P1 P2 P3 Parallel netCDF Parallel File System Accomplishments:Storage Efficient Access (SEA) Shared memory communication Parallel Virtual File System: Enhancements and deployment • Developed Parallel netCDF • Enables high performance parallel I/O to netCDF datasets • Achieves up to 10 fold performance improvement over HDF5 • Enhanced ROMIO: • Provides MPI access to PVFS • Advanced parallel file system interfaces for more efficient access • Developed PVFS2 • Adds Myrinet GM and InfiniBand support • improved fault tolerance • asynchronous I/O • offered by Dell and HP for Clusters • Deployed an HPSS Storage Resource Manager (SRM) with PVFS • Automatic access of HPSS files to PVFS through MPI-IO library • SRM is a middleware component After Before FLASH I/O Benchmark Performance (8x8x8 block sizes)

10. Anywhere DataMover Get list of files SRM-COPY (thousands of files) NCAR LBNL SRM-GET (one file at a time) SRM (performs writes) SRM (performs reads) GridFTP GET (pull mode) MSS Network transfer archive files stage files Disk Cache Disk Cache Robust Multi-file Replication • Problem: move thousands of files robustly • Takes many hours • Need error recovery • Mass storage systems failures • Network failures • Use Storage Resource Managers (SRMs) • Problem: too slow • Use parallel streams • Use concurrent transfers • Use large FTP windows • Pre-stage files from MSS

11. Accomplishments:Data Mining and Analysis (DMA) • Developed Parallel-VTK • Efficient 2D/3D Parallel Scientific Visualization for NetCDF and HDF files • Built on top of PnetCDF • Developed “region tracking” tool • For exploring 2D/3D scientific databases • Using bitmap technology to identify regions based on multi-attribute conditions • Implemented Independent Component Analysis (ICA) module • Used for accurate for signal separation • Used for discovering key parameters that correlate with observed data • Developed highly effective data reduction • Achieves 15 fold reduction with high level of accuracy • Using parallel Principle Component Analysis(PCA) technology • Developed ASPECT • A framework that supports a rich set ofpluggable data analysis tools • Including all the tools above • A rich suite of statistical tools based on R package Combustion region tracking El Nino signal (red) and estimation (blue) closely match

12. Data Select  Data Access Correlate  Render  Display (temp, pressure)From astro-data Where (step=101)(entropy>1000); Sample (temp, pressure) Run R analysis Run pVTK filter Visualize scatter plot in QT ASPECT Analysis Environment pVTK Tool R Analysis Tool Select Data Take Sample Data Mining & Analysis Layer Read Data (buffer-name) Write Data Read Data (buffer-name) Write Data Read Data (buffer-name) Get variables (var-names, ranges) Use Bitmap (condition) Bitmap Index Selection Storage Efficient Access Layer PVFS Parallel NetCDF Hardware, OS, and MSS (HPSS)

13. Accomplishments:Scientific Process Automation (SPA) Unique requirements of scientific WFs • Moving large volumes between modules • Tightlly-coupled efficient data movement • Specification of granularity-based iteration • e.g. In spatio-temporal simulations – a time step is a “granule” • Support for data transformation • complex data types (including file formats, e.g. netCDF, HDF) • Dynamic steering of workflow by user • Dynamic user examination of results Developed a working scientific work flow system • Automatic microarray analysis • Using web-wrapping tools developed by the center • Using Kepler WF engine • Kepler is an adaptation of the UC Berkeley tool, Ptolemy workflow steps defined graphically workflow results presented to user

14. GUI for setting up and running workflows

15. Re-applying Technology Technology Parallel NetCDF Parallel VTK Compressed bitmaps Storage Resource Managers Feature Selection Scientific Workflow SDM technology, developed for one application, can be effectively targeted at many other applications … Initial Application Astrophysics Astrophysics HENP HENP Climate Biology New Applications Climate Climate Combustion, Astrophysics Astrophysics Fusion Astrophysics (planned)

16. Broad Impact of the SDM Center… Astrophysics: High speed storage technology, parallel NetCDF, parallel VTK, and ASPECT integration software used for Terascale Supernova Initiative (TSI) and FLASH simulations Tony Mezzacappa – ORNL, John Blondin –NCSU, Mike Zingale – U of Chicago, Mike Papka – ANL Climate: High speed storage technology, Parallel NetCDF, and ICA technology used for Climate Modeling projects Ben Santer – LLNL, John Drake – ORNL, John Michalakes – NCAR Combustion: Compressed Bitmap Indexing used for fast generation of flame regions and tracking their progress over time Wendy Koegler, Jacqueline Chen – Sandia Lab ASCI FLASH – parallel NetCDF Dimensionality reduction Region growing

17. Broad Impact (cont.) Biology: Kepler workflow system and web-wrapping technology used for executing complex highly repetitive workflow tasks for processing microarray data Matt Coleman - LLNL High Energy Physics: Compressed Bitmap Indexing and Storage Resource Managers used for locating desired subsets of data (events) and automatically retrieving data from HPSS Doug Olson - LBNL, Eric Hjort – LBNL, Jerome Lauret - BNL Fusion: A combination of PCA and ICA technology used to identify the key parameters that are relevant to the presence of edge harmonic oscillations in a Tokomak Keith Burrell - General Atomics Building a scientific workflow Dynamic monitoring of HPSS file transfers Identifying key parametersfor the DIII-D Tokamak

18. Goals for Years 4-5 • Fully develop the integrated SDM framework • Implement the 3 layer framework on SDM center facility • Provide a way to select only components needed • Develop self-guiding web pages on the use of SDM components • Use existing successful examples as guides • Generalize components for reuse • Develop general interfaces between components in the layers • support loosely-coupled WSDL interfaces • Support tightly-coupled components for efficient dataflow • Integrate operation of components in the framework • Hide details form user – automate parallel access and indexing • Develop a reusable library of components that can be selected for use in the workflow system