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SRNL Computational Sciences
Dr. Mary K Harris
SRNL-STI-2012-00199
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SRNL Computational Sciences
Applied Computational Engineering & Statistics
(Patricia Lee, Ph.D)
Computational SciencesMary K Harris, Ph.D - Director
Chief Information OfficerMary K Harris, Ph.D
Computing ProgramManager & CISSP
(Cynthia Holding-Smith)
Computing ProgramManager
(John Longo)
Administrative Assistant(Carolyn Ervin)
Administrative Assistant(Carolyn Ervin)
Computational Engineering& Sciences
Steve Hensel, Ph.D
Scientific ComputingPhil Moore, Ph.D
Process Modeling &Computational Chemistry
(Steve Hensel, Ph.D)
Software Engineering(Ben Torkian, Lead)
High Performance Computing/Linux Systems
Engineering(Tommy Ansley, PM)
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SRNL Computational Technical Staff
Approximately 75 Computational Professionals
Engineers
•chemical
•mechanical
•nuclear
•environmental
•civil
Computer Scientists
Meteorologists
Statisticians
Chemists
Experience spans broad spectrum of applications supporting Environmental Stewardship, National Security, and Energy Security
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Applied Statistics
Statistical sampling for process qualification and uncertainty determination
Material control & accountability and associated uncertainties
Monte Carlo simulations and statistical forensics
Computational Engineering
Computational fluid dynamics and heat transfer
Structural and coupled multi-physics analysis
Radiation transport modeling
Environmental Modeling
Groundwater, geochemical, risk assessment, and regulatory
Chemical Process Modeling
Nuclear materials processing
Flow sheet and systems modelingAtmospheric Modeling
Local, regional and international, CO2 risk assessment, climate, emergency response
Computational Chemistry
Chemical Reactions, Separations, and Molecular/Compound Design
NMR and XRD Structure Validation
Structural Stability and Kinetic Processes
Key Technical Competencies
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Key Resources: Hardware, Software
HardwareHPC (managed by Scientific Computing)
High end Linux workstations (managed by Scientific Computing)
High end Windows workstations (managed by IT)
SoftwareSAS, JMP (statistics)
Fluent, Abaqus, Comsol, Patran/Thermal, MCNP (eng. modeling)
Gaussian, Castep, Dmol, Cosmotherm, Wien, ADF (Comp. Chem)
ACM, Aspen Plus, OLI, Verse, Extend (Process Modeling)
other not managed by CES, Porflow, Goldsim
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Key Products/Services/Functions
We solve problems – Product is typically a report...rarely a model to be used by the client
Broad Range of Modeling/Simulation and Calculations using appropriate rigor and computational tools
from atoms to flowsheets/systems
from spreadsheet to sophisticated commercial software
from windows PC’s to multicore Linux compute servers
Unclassified and Classified work
Strategic partnerships with customer base
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Key Technical CompetenciesHigh Performance Computing (HPC)Computer modeling, Visualization, Distributed computations
Scientific Applications Management and Development
Laboratory Information Management Systems (LIMS), Open Source (Python, R), Commercial (Matlab, LabView, Fluent, COMSOL, PORFLOW, PDM-Link), Python-Java-Fortran-C software development, Graphical User Interfaces, Integration of Windows Scientific Applications onto SRS Desktop
Archival, Retrieval and Analysis of Scientific Datasets
Remote data collection (Weather data, Insitu, Sodar), TADAAS Data Archive and Analysis (DHS/DNDO), Enterprise archive and version control of SRNL software and documents
Networks for Research and Academic Collaboration
Establish DHS network in SRS, Open collaboration network (srnl.org), Cyber Security policies, procedures, and applications, DHS-NNSA cyber systems and applications support
SRNL Web Development
RAMPAC (rampac.energy.gov), Hydrogen Storage Engineering Center of Excellence (hsecoe.srs.gov)
PC Controllers and SRNL Windows Applications
Footprints helpdesk ticket system, TIVOLI backups, PC Desktop support
Cyber Security
Policy, Risk Assessments, Scanning, Patching
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HPC FacilitiesSRNL Linux Cluster - 1210 cores, 35 TB memory, 200 TB disk storage
DOE Unclassified, Disk storage for Linux and Windows Desktops
Atmospheric Technologies Group compute cluster
Linux Scientific Workstations
DHS TADAAS HPC Facilities (Prototype in Progress)Linux Cluster - 114 cores, 19 TB memory, 16 TB disk storage
Provide authenticated remote access from multiple external sites to centralized SRNL-DNDO data archive and analysis system
Meet DHS cyber security requirements
HPC Open Computing Facilities (March 2012)Linux Cluster, Open Source applications, srnl.org domain, 10 Gigabit network
Authenticated Open Access for collaboration with universities, laboratories and industry
Key Facilities
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Linux HPC systems (hardware, software and high-speed network)
Scientific applications (PorFlow, Fluent, Matlab, COMSOL)
LIMS (Labvantage, Labtronics, Oracle)
ATG WINDS Data Collection (Python, Postgres)
Visualization (DOE ASCEM-Vis, VisIt, MatPlotLib)
Linux, Windows, IPad and Web Software Development (Weather Applications, RAMPAC, Cercla, MPF)
Open-source software for reducing costs, removing licensing barriers and expanding computing capability (Scientific Python, R, OpenFOAM, Sierra, Delft3D)
Key Services
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Example - ATG Weather System Data Flow
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Weather Application Conversion Project
Solaris and Windows
Oracle
C
PL/SQL
Fortran
TCL
TK
Oracle Forms
IDL
Linux
PostgreSQL
C
pg8000, pygresql
Fortran
Python
Tkinter
wxPython
Matplotlib
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ATG Legacy User Interface
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ATG Weather System Web Demonstration
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Key Initiatives
High Speed 10 Gigabit Connection from SRNL to the National Lambda Rail and Internet2
Collaboration User Facility in Performance-Optimized Datacenter (POD)
Integrate Graphical Processing Units (GPUs) into SRNL Computing environment
Collaborate with other national laboratories and universities by establishing shared computing facilities
Integrate Open Source Software into the SRNL Scientific Computing environment
Increase applications and software support for SRNL departments
Balance staffing and expertise in support of SRNL Scientific Computing needs
More opportunities for Computer Science and Engineering internships
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A Collaborative Path Forward for SRNL Scientific Computing
Provide resources for collaborating with academic institutions in teaching Clean Energy concepts and technologies using computer models and simulations
Actively participant in DOE ESNet and Internet2 activities in association with other National Laboratories & Academic institutions
Facilitate dialog through video conferencing
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Areas SRNL Scientific Computing is projected to increase
• Cyber security – unclassified and classified
• Technical Network Engineering Support
• Software applications
• Database management
• Multi-level support for collaborative computing environments
• Linux administration
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Contact Information
Dr. Mary Harris
Dr. Steve Hensel
Dr. Phil Moore
Supercomputing 2011 – Seattle, WA
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Your future looks prosperous
• Employment – growing faster than the average for all occupations
Increase 48.78% 2008 -2018
• Broad range of formal education levels
• Part of everyday life
• You will be in high demand
• Telecommuting will become routine
• Salaries competitive and growing
Education level and area of expertise
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Who employs Computer professionals?
• Very wide range of industries
Telecommunications, financial, insurance, business management, power, schools, government, national labs, film industry, self-employed, manufacturing industry, and more
• http://www.bls.gov/oco/ocos305.htm
Bureau of Labor Statistics Computer Network, Systems, and Database Administrators
