Visual Interpretation and Analysis of HPC Nanostructure Models using Shared Virtual Environments

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Visual Interpretation and Analysis of HPC
Nanostructure Models usingShared Virtual
Environments

• R. D. Kriz1, D. Farkas2, A.A. Ray3, J.T Kelso3 ,
  and R.E. Flanery, Jr.4
• University Visualization and Animation Group
• Virginia Tech, Blacksburg, Virginia
• 1 - Department of Engineering Science and
  Mechanics
• 2 - Department of Materials Science and
  Engineering
• 3 - Department of Computer Science
• Advanced Visualization Research Center
• 4 - Oak Ridge National Laboratories
• Oak Ridge, Tennesse

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SCS High Performance Computing Symposium
2003 Grand Challenges in Computer
Simulations Orland, Florida, April 1, 2003
http//www.jwave.vt.edu/rkriz/Presentations/hpc2
003
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Presentation

• Background
• What is an immersive VE?
• What is a VE-simulator
• VE applications and their APIs
• EVLs CAVE-Library
• Atomview
• Collaborative CAVE Console (CCC)
• CCC_atom
• VTs DIVERSE
• D_Atomview
• D_Collab_Tools
• Future development of collaborative VEs

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What is a VE?
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Viewer immersed In 3D-structure. Gives viewer
unique perspective to study 3D structure /
property relationships.
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Advanced Communications Information Technology
Center (ACITC) VT-Collaboration
on-campus (Connecting desktop to CAVE was
critical)
University Visualization Animation Group (UVAG)
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2100 SF
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Application Programming Interfaces (APIs) used
and developed at VT

• EVLs CAVERNsoft Limbo (used)
• http//www.evl.uic.edu/cavern/cavernG2
• VTs DIVERSE D_Collab_Tool (developed)
• http//www.diverse.vt.edu
• http//www.sv.vt.edu/future/cave/softw
  are/
• D_collabtools/D_collabto
  ols.html

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Summary of Collaborative VEs APIs, and
applications developed at VT

• Chronology Collaborative VEs at VT
• CAVE-Libs AtomView (NSF PACI NCSA-VT)
• Limbo Apps
• CAVE Collaborative Console (CCC)
• CCC_atom (CCC AtomView)
• DIVERSE Apps Physics Based Simulations
• Crane-Ship DPF DGL (ONR-DURIP)
• Haptic Feedback - Molecular Docking DTK
  (ASPIRES)
• NUWCs TALOSS DPF DGL (ONR-NavCIITI)
• NISTs RAVE SmokeView DGL (NIST)
• Cardiovascular Flow CAVE-Lib DIVERSE-DGL
• D_Atomview DPF
• D_Xwand DTK
• D_Collab_Tools DPF

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Shared Virtual Environments
CAVERNsoft - Limbo CAVE Collaborative Console
(CCC) http//www.sv.vt.edu/future/cave/software/
ccc/
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World-Wide Collaboration Jason Leigh Andrew
Johnson Electronic Visualization Lab (EVL), UIC
Remote Participants

• Argonne National Lab
• IHPC, Singapore
• CRCACS, Australian NU
• IML, Tokyo Univ.
• CCPO, Old Dominion Unv.
• NCSA, UIUC
• UVAG, Virginia Tech
• Northwestern Univ.

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I hear you. You hear me. But where are you and
what are you looking at?
Collaborative Awareness Tools Kevin
Curry Class Project, 1998 Rosson Computer-
Supported Cooperative Work M.S. Thesis,
1999 Supporting Collaborative Awareness in
Tele-Immersion
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CAVE Collaborative Console (CCC) Fernado das
Neves, Ron Kriz, John Kelso
Participants
Awareness
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Recorder
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AtomView
Physics based Simulation
NCSA J. Shalf VT R.D. Kriz / D. Farkas With
AtomView material scientists can analyze and
interpret physics based simulation results
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Two users in CCC_atom viewing a Large Ni-Al B2
simulated structure.

• AtomView Modes
• Scale Model
• Scale Atoms
• Navigate
• Play animation

• CCC features not shown
• Shared views
• Jump next to
• Tether to
• Record play

Greg Edwards
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http//diverse.sourceforge.net
D evice I ndependent V irtual
E nvironment R econfigurable,
S calable,
E xtensible
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GNU GPL - LGPL fosters collaboration
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DIVERSE Atomview
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http//www.sv.vt.edu/future/cave/software/D_atomvi
ew/D_atomview.html
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DIVERSE Collab Tools
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http//www.sv.vt.edu/future/cave/software/D_collab
tools/D_collabtools.html
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Add and Associate Graphical Objects
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Item Control / Manipulation
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Combined Research Curriculum Development http//
www.jwave.vt.edu/crcd
Network Program Interface Builder (NPIB) is a
rapid application deve- lopment tool that
researchers could use to create, maintain, and
archive numerous parametric studies based on
their legacy computer simulations.
R. Batra, ESM
D. Farkas, MSE
Nano
Macro
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R. Kriz, ESM
Micro
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Example 3D Wave Surface
Working Real-Time Archive
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Submit
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email notifies user simulation completed
Results Viewed at Desktop
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Results.html
Results Viewed In the CAVE (see next slide)
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Fourth order tensor glyph viewed in the CAVE
Used in ESM5344 Wave Propagation in Solids
to study anisotropies associated with crystal
class symmetries. These geometries are also
used to study reflected and refracted interface
waves.
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Examples of Insight
Twining at grain boundaries
animation
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Observations Conclusions

• Virtual and collaborative design environments
  have been
• at best working prototypes that are too
  difficult to use as
• a day-to-day application.
• Better APIs are needed so that scientists,
  engineers, and
• educators can build their own applications
  based on the
• content within their discipline.
• The best designed collaborative environments
  will work
• only within existing collaborative groups.

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