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SRNL Computational Sciences. Dr. Mary K Harris. SRNL-STI-2012-00199. Administrative Assistant (Carolyn Ervin). Applied Computational Engineering & Statistics (Patricia Lee, Ph.D). Computational Sciences Mary K Harris, Ph.D - Director. Chief Information Officer Mary K Harris, Ph.D.

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Srnl computational sciences

SRNL Computational Sciences

Dr. Mary K Harris

SRNL-STI-2012-00199


Administrative Assistant

(Carolyn Ervin)

Applied Computational

Engineering & Statistics

(Patricia Lee, Ph.D)

Computational Sciences

Mary K Harris, Ph.D - Director

Chief Information Officer

Mary K Harris, Ph.D

Computing Program

Manager & CISSP

(Cynthia Holding-Smith)

Computing Program

Manager

(John Longo)

Computational Engineering

& Sciences

Steve Hensel, Ph.D

Scientific Computing

Phil 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)

SRNL Computational Sciences


Srnl computational technical staff
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


  • 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

    Key Technical Competencies


    Key resources hardware software
    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


    Key products services functions
    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


    Key technical competencies1
    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

    Cyber Security

    Policy, Risk Assessments, Scanning, Patching


    Key facilities
    Key Facilities

    • HPC Facilities

      • SRNL 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 services
    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)



    Weather application conversion project
    Weather Application Conversion Project

    • Linux

    • PostgreSQL

    • C

    • pg8000, pygresql

    • Fortran

    • Python

    • Tkinter

    • wxPython

    • Matplotlib

    • Solaris and Windows

    • Oracle

    • C

    • PL/SQL

    • Fortran

    • TCL

    • TK

    • Oracle Forms

    • IDL




    Key initiatives
    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


    A collaborative path forward for srnl scientific computing
    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 ESNetand Internet2 activities in association with other National Laboratories & Academic institutions

    • Facilitate dialog through video conferencing


    Areas srnl scientific computing is projected to increase
    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


    Contact information
    Contact Information

    Supercomputing 2011 – Seattle, WA


    Your future looks prosperous
    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


  • Who employs computer professionals
    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


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