0428774d

							   Virtual Laboratory for Earth and Planetary Materials, VLab
   Renata Wenztcovitch, Yousef Saad, Ilja Siepmann, Don Truhlar, Dave Yuen (Minnesota), Philip Allen
(Stony Brook), Gordon Erlebacher (Florida), Bijaya Karki (Louisiana), Marlon Pierce (Indiana), Frank Spera
                                     (Santa Barbara), ITR 0428774

                                 ElasViz: Elasticity Visualization

                                                               ElasViz        (Elasticity Visualization) is an
                                                               interactive visualization system designed to
                                                               gain insight into large collections of mineral
                                                               elasticity data. It allows us to visualize the
                                                               multivariate elastic moduli (Cij’s) and the elastic
                                                               wave propagation in an anisotropic crystal and
                                                               their variation with composition, pressure and
                                                               temperature. This figure illustrates the global
                                                               visualization mode, which is a simultaneous
                                                               display of all properties including Cij’s,
                                                               anisotropy factors and 3D wave velocity
                                                               surfaces. Elasticity of MgSiO3 perovskite – the
                                                               most abundant phase of the Earth’s lower
                                                               mantle, is visualized as a function of pressure
                                                               using the calculated data from Karki et al.,
                                                               American Mineralogist, 1997. Velocity surfaces
                                                               are shown only at 140 GPa but one can vary
                                                               pressure interactively.         The accumulated
                                                               displays of Cij’s and anisotropy are given; the
                                                               pressure range is indicated by the color
                                                               variation from blue to red.           ElasViz also
                                                               supports the selective visualization mode,
                                                               which renders individual properties one at a
                                        ElasViz main window    time.
                                                               Karki and Chennamsetty, ElasViz: Elasticity
                    http://vlab.msi.umn.edu                    visu a liza t ion , Visua l Geo scien ce s (2004 ).
   Virtual Laboratory for Earth and Planetary Materials, VLab
   Renata Wenztcovitch, Yousef Saad, Ilja Siepmann, Don Truhlar, Dave Yuen (Minnesota), Philip Allen
(Stony Brook), Gordon Erlebacher (Florida), Bijaya Karki (Louisiana), Marlon Pierce (Indiana), Frank Spera
                                     (Santa Barbara), ITR 0428774

                                                    VLab Portals
 In support of VLab’s Grid middleware, we are building component-based portals that will simplify the complicated submission
 and code management problems involved in VLab research.
 Based on a core of standard Grid technology such as the Globus toolkit and the Java CoG kit, we are building advanced Web
 Services for workflow and job management. The VLab Web Portal serves as a client management environment to these service
 components. We build these portals out of standard components called “portlets”, following the model of the Open Grid
 Computing Environments (OGCE). Portlets allow entire user interface applications, such as components for submitting PWSCF
 and other QUANTUM ESPRESSO codes, to be bundled into a reusable, distributable component that may be easily installed in
 other portal systems. This allows us to share VLab-developed components with our international collaborators and vice versa.
 Marlon Pierce, Dan Kigelman, Mehmet Nacar, Gordon Erlebacher, Cesar R.S. da Silva, David Yuen, VLab Portals.



   We are also investigating reusable
   portal components at a finer grain
   than portlets. By extending Sun’s
   Java Server Faces to support VLab
   Grid service clients, we will be able
   to greatly simplify the process of
   designing portlets themselves from
   reusable components. This will also
   allow us to work closely with
   component designers from other,
   unrelated portal efforts through the
   OGCE.



                        http://vlab.msi.umn.edu    Screenshot of the prototype portal using OGCE in a uPortal container.
   Virtual Laboratory for Earth and Planetary Materials, VLab
   Renata Wenztcovitch, Yousef Saad, Ilja Siepmann, Don Truhlar, Dave Yuen (Minnesota), Philip Allen
(Stony Brook), Gordon Erlebacher (Florida), Bijaya Karki (Louisiana), Marlon Pierce (Indiana), Frank Spera
               (Santa Barbara), ITR 0428774, 0425059, 0427264, 0426601, 0426867, 0426757

                                        VLab’s General Architecture
   VLab is a system aimed to allow geo-materials scientists to execute extensive workflows on top of distributed
   resources like databases or distributed computing nodes. It will also allow for monitoring executions and analyses
   of results. A crucial component is the VLab portal. It provides to the users the abstraction of a single system, while
   providing access to the underlying grid resources. It aggregates in a single site the interfaces of the several
   services used by the users to accomplish their workflows. It will also interface user transparent services like
   resource brokering and fault tolerance support.
    Pierce, M., Kigelman, D., Nacar, M., Erlebacher, G., da Silva, C. R. S., Yuen, D., VLab Portals




 VLab’s general architecture.
 The portal (previous slide)
 interfaces the user with
 several services producing
 the consistent view of the
 numerous grid end resources
 (right) as a single system.




                       http://vlab.msi.umn.edu
   Virtual Laboratory for Earth and Planetary Materials, VLab
   Renata Wenztcovitch, Yousef Saad, Ilja Siepmann, Don Truhlar, Dave Yuen (Minnesota), Philip Allen
(Stony Brook), Gordon Erlebacher (Florida), Bijaya Karki (Louisiana), Marlon Pierce (Indiana), Frank Spera
               (Santa Barbara), ITR 0428774, 0425059, 0427264, 0426601, 0426867, 0426757

                     VLab Undergraduate Internship Program - Summer 2005
 Professor David A. Yuen, Department of Geology and Geophysics.
 Project Description: Interns associated with David Yuen are working on visualization projects. One consists of visualizing and analyzing
 large geophysical datasets on the Powerwall display device. Amira and Paraview are the visualization software packages being used.
 Another project consists in developing a Web-service for allowing visualization from Paraview software to be rendered and observed by
 remote users through the middleware NaradaBrokering.
 Students: (From left) Gretchen Beebe, Physics, Mathematics (Minor: Chemistry), Monica Christiansen, Aerospace Engineering, Benjamin
 J. Kadlec, Computer Engineering, Ekaterina Shukh, Computer Science, Shuo Wang (not shown), Computer Engineering. They are all
 University of Minnesota students.




 Professor Donald G. Truhlar, Department of Chemistry
 Project Description:This project is about modeling various water systems. It involves determining how well
 different methods do at modeling water systems with an OH radical, and possibly improving some existing method
 for this purpose.
 Student: Ian Haken Texas Academy of Mathematics and Science, major in Mathematics, Computer Science




                            http://vlab.msi.umn.edu
   Virtual Laboratory for Earth and Planetary Materials, VLab
   Renata Wenztcovitch, Yousef Saad, Ilja Siepmann, Don Truhlar, Dave Yuen (Minnesota), Philip Allen
(Stony Brook), Gordon Erlebacher (Florida), Bijaya Karki (Louisiana), Marlon Pierce (Indiana), Frank Spera
               (Santa Barbara), ITR 0428774, 0425059, 0427264, 0426601, 0426867, 0426757

                                            IT Meeting at CINECA, Bologna
   This meeting aimed at connecting the Italian QUANTUM ESPRESSO (QE)
   development team with the VLab IT team. The QE public software package for
   electronic structure and materials properties computations will be accessible
   by means of portals through the VLab system.




                                                                                                       Above:Stefano de Gironcoli (SISSA
                                                                                                       and Democritos) and Carlo Sbraccia
                                                                                                       (Princeton).
                                                                                                       Below: Carlo Cavazzoni (CINECA) and
                                                                                                       Stefano Baroni (SISSA and
                                                                                                       DEMOCRITOS)



Left: Stefano Cozzini in the backgrond (Democritos), Cesar R. S. da Silva (VLab/MSI), Stefano de
Gironcoli, Paolo Gianozzi (Pisa), Carlo Sbraccia, Andrea dal Corso looking back (Democritos and
SISSA), and Stefano Baroni.
Right: Second and first at Cesar’s left are Gordon Erlebacher (Florida) and Marlon Pierce (Indiana).
First on the left is Cozzini.



                             http://vlab.msi.umn.edu