SRNL Computational Sciences
Dr. Mary K Harris
Dr. Steve Hensel
Dr. Phil Moore
SRNL Computational Sciences
Computational Sciences
Mary K Harris, Ph.D - Director
Chief Information Officer
Mary K Harris, Ph.D
Computing Program
Manager & CISSP
(Cynthia Holding-Smith)
Administrative Assistant
(Carolyn Ervin)
Computing Program
Manager
(John Longo)
Computational Engineering
& Sciences
Steve Hensel, Ph.D
Applied Computational
Engineering & Statistics
(Patricia Lee, Ph.D)
Process Modeling &
Computational Chemistry
(Steve Hensel, Ph.D)
Scientific Computing
Phil Moore, 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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CES Organizational Chart
Computational Engineering & Sciences
Manager
Steve Hensel, Ph.D
Interns
Emily Mitchell
(Emory University)
Richard Walker
(USC-Columbia)
Applied Computational
Engineering & Statistics
Manager, Patricia Lee, Ph.D
Process Modeling &
Computational Chemistry
Manager, Steve Hensel, Ph.D
Rachel Baker, MS
Rusty Coleman, MS
Tommy Edwards, Ph.D.
Nick Gupta, MS
Steve Harris, Ph.D.
Chuck Harvel, MS
Jeff Jordan, MS
Matt Kesterson, MS
Si Young Lee, Ph.D.
Andy Shadday, Ph.D.
Gene Shine, MS
David Tamburello, Ph.D.
Neal Askew, Ph.D.
Jim Becnel, Ph.D.
Stephen Garrison, Ph.D.
Max Gorensek, Ph.D.
Larry Hamm, Ph.D.
Thong Hang, Ph.D
Bruce Hardy, Ph.D.
Mark Jones, MS
James Laurinat, Ph.D.
Jeff Pike, BS
Lindsay Roy, Ph.D.
Frank Smith, Ph.D
Maria Westbrook, Ph.D.
Computational
Engineering
Statistics
Process Modeling
Computational
Chemistry
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Key Technical Competencies
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 modeling
Atmospheric 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
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Key Resources: Hardware, Software
Hardware
HPC (managed by Scientific Computing)
High end Linux workstations (managed by Scientific Computing)
High end Windows workstations (managed by IT)
Software
SAS, 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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Scientific Computing
Scientific Computing
Manager
Dr. Phil Moore
Program Manager
Tommy Ansley
Staff Augs
Gary Snyder (Weather)
Zack Salmon (Cyber)
Subcontractor
Carolina Computers
Travis McNeil (PC Controllers)
HPC/Linux
Systems Engineering
Software Engineering
Todd Campbell
Ed Cooley
Cory Herbst
Deno Karapatakis
Dave Skeen
Daniel Tincher
Ben Torkian
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Key Technical Competencies
High 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
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Key Services
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)
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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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Contact Information
Dr. Mary Harris
mary.harris@srnl.doe.gov
Dr. Steve Hensel
steve.hensel@srnl.doe.gov
Dr. Phil Moore
phil.moore@srnl.doe.gov
Supercomputing 2011 – Seattle, WA
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