The XCAT Science Portal Sriram Krishnan, et al Extreme! Computing Lab, Indiana University Jay Alameda National Computational Science Alliance Richard Alkire, et al Department of Chemical Engineering University of Illinois, Urbana-Champaign 11/28/2018 Extreme! Lab, Indiana University

Extreme! Lab, Indiana University Outline Existing Portals Motivating Factors Prototypical Architecture Sample Applications Summary 11/28/2018 Extreme! Lab, Indiana University

Extreme! Lab, Indiana University Existing Portals User Portals Simple Job Submission & Tracking, File Management, Resource Selection NPACI Hot Page, Unicore, Nimrod-G, NCSA User Portal… Science Portals Application Specific Environment for orchestrating complex scientific tasks involving remote resources Cactus, ECCE/ELN, Lattice, Gateway, Discover Portal Construction Kits APIs needed for a Portal to communicate with a Distributed Set of Resources CoG, GPDK, JiPANG, Grid Port Cactus : Black Hole, Al Einstein Inst, ECCE/ELN : ORNL, LBL, PNNL – Computational Chem Engineering Lattice : High Energy Physics – Jefferson Labs. Gateway/Discover : CORBA 11/28/2018 Extreme! Lab, Indiana University

Motivation for Our Effort Need a Generic mechanism to control Applications for the Grid Grid : Set of distributed services and protocols that have been deployed across a large set of resources Use Scripts! Need a simple and efficient mechanism to Encapsulate data specific to each application Share such encapsulated data with peers Use the Active Document model to work for scientific applications Active Document: A Notebook containing pages of text & graphics describing the application pages of parameterized executable scripts Services : authentication, authorization, security, namespaces, file/object management, events, resource co-scheduling, user services, network QoS, information/directory services What’s wrong with other portals – too specific to each application, ours will be generic (using scripts) 11/28/2018 Extreme! Lab, Indiana University

Other Motivating Factors Easy Web based Access to the Grid Application Domain Knowledge in terms of Application Science Communication with Remote Applications Use an Event System Resource Utilization Information Use a Grid Performance Monitor Activeness of Active Documents, Ease for sharing with peers, self sufficient, can be run 11/28/2018 Extreme! Lab, Indiana University

Simplified Portal Architecture User’s Workstation Portal Web Server The Portal Authentication & Authorization Script Engine Notebook Database The Grid I will expand on the boxes in blue in future slides Grid Performance Monitoring Event Channel Application Manager Application Manager 11/28/2018 Extreme! Lab, Indiana University

Scripting Computations Portal Scripts are Grid Enabled Scripting Language : Jython Globus CoG API used to access the grid Access to the XCAT Distributed Component System via the CCA Jython API CCA : The DOE Common Component Architecture XCAT : Extreme Lab implementation of the CCA Specification, built currently on top of XSOAP Globus : Argonne National Lab Need a simplified overview picture before this 11/28/2018 Extreme! Lab, Indiana University

Snapshot of Script Editor Notebook Script Edit Window -Allows User to modify details of Grid Execution Control flow 11/28/2018 Extreme! Lab, Indiana University

Forms Based User Interface Notebook Browsing Controls Notebook Scripts can be “parameterized” by web forms Page Selection Tree 11/28/2018 Extreme! Lab, Indiana University

XCAT Application Managers Manage non grid aware applications Stage files Monitor Status Send Events Communicate using XSOAP Launched on the Grid by Portal scripts Combine advantages of Remote Object, invoked via well defined interfaces Remote Shell Functionality defined by Jython scripts 11/28/2018 Extreme! Lab, Indiana University

XCAT Application Managers… Application Managers can dynamically sprout interfaces (CCA Ports) to communicate with other similar CCA components. Applications can be c, c++, Fortran, anything. 11/28/2018 Extreme! Lab, Indiana University

Extreme! Lab, Indiana University Event Subsystem Events for communication between the portal and the remote jobs Implemented over XSOAP SOAP : Simple Object Access Protocol Network Protocol : HTTP Wire Protocol : SOAP1.1 Events can be published by Java, C++, C and Jython applications Apps can write preformatted XML strings to a socket to send events Wire Protocol = Transfer Syntax 11/28/2018 Extreme! Lab, Indiana University

Event Subsystem : Continued XCAT Portal Event Channel Subscribe Jython Script Receive Events Publish Events Remote Job Job Launch Applications publish events to channel, which provides type based filtering. Dynamically added Jython subscribers subscribe to application specific events Grid Aware Applications / XCAT Application Managers User’s Workstation The Grid 11/28/2018 Extreme! Lab, Indiana University

Grid Performance Monitor Visualization of resources, current and predicted future loads (using NWS) Built using the XSOAP based Event Subsystem Java Swing Based Visualization Machine Sensor Resource Utilization Events Receive Resource Events Machine Sensor To be used as a resource recommender Event Channel Visualizer Machine Sensor Subscribe 11/28/2018 Extreme! Lab, Indiana University

Extreme! Lab, Indiana University The Notebook Database Stores the Notebook corresponding to each application Currently built on top of the underlying directory structure of the file system Metadata about Notebooks stored in XML Notebooks can be Exported (published), and Imported (retrieved) to/from web based repositories Each notebook is stored as a directory, each page is a subdirectory. Notebooks contain web pages and scripts, among other things. Notebook : per experiment/per project/… discussion 11/28/2018 Extreme! Lab, Indiana University

The Notebook Database… Notebook Server Database Interface Notebook 1 Notebook 2 Notebook 3 Script Script Page 1 Page 2 Page 1 Page 2 Page 11/28/2018 Extreme! Lab, Indiana University

Security & Authentication Authentication : Grid Security Infrastructure (GSI) via the CoG Toolkit GSI : Based on Public Key Encryption, X.509 Certificates and SSL Authorization Personal Mode : Only the owner is authorized Multi User Mode : Under Construction! Security : XSOAP using SSL & GSI Under Construction! Some of the work is in progress 11/28/2018 Extreme! Lab, Indiana University

Portal Architecture : Summary Current Implementation is of the personal mode, where the server runs on each user’s machine, and is on a per user basis. Theoretically, the user can use not only the browser, but also other tools to communicate with it via other protocols 11/28/2018 Extreme! Lab, Indiana University

Extreme! Lab, Indiana University Sample Application : 1 NCSA Chemical Engineering Team Semiconductor Processing Copper Electro Deposition on Silicon Optimizing Semiconductor Fabrication Processes The Problem Engineer at company X wants to simulate changes in chip fabrication by changing process parameters To accomplish this two different simulations needed to be coupled Trench forms the interconnect on microprocessor chips. Continuum model of diffusion processes in the deposition bath adjacent to the trench. Monte Carlo model of events that occur in the near surface region where solution additives influence the evolution of deposit shape and roughness during filling of the trench. 11/28/2018 Extreme! Lab, Indiana University

The Problem in Greater Depth It is a Grid problem The Monte Carlo simulation is at University Y The Continuum simulation is at Company Z The effort must protect security for each peer Codes may be used but not moved Data must be protected How does Engineer at X do this? Engineer’s Grid Script 1 Launch MC at Y 2. Launch Cont at Z 3. Link MC to Cont 4. Execute MC & Cont 5. Store results at X NCSA This is a scientific notebook example there is text and there is also some interesting graphics and some scripts X Z Y The Grid

Extreme! Lab, Indiana University The Big Picture… Portal (X) The Grid Application Manager (Y) Application Manager (Z) XCAT Application Managers for the non grid aware codes File Transfer using Grid based File Management Utilities Monte Carlo Simulation Continuum Simulation Grid File Management Data File Data File 11/28/2018 Extreme! Lab, Indiana University

Snapshot of User Interface Parameter Form for the Chemical Engineers 11/28/2018 Extreme! Lab, Indiana University

Extreme! Lab, Indiana University Sample Application: 2 Tracking Space Junk Approximately 9,000 objects larger than 3 cm orbiting earth with speeds averaging about 10 Km/sec The Problem: To maneuver satellites you need to know if you will hit the space junk Must predict thousands of orbit paths Embarrassingly Parallel Use of the Portal to parameterize the computation 11/28/2018 Extreme! Lab, Indiana University

Extreme! Lab, Indiana University More Details… The Algorithm Divide objects into groups of size < 100 Send each group to a remote machine to compute orbit trajectories Report potential collisions back to the local Visualizer Use of Grid Aware XCAT Components Inside the Portal Orbit Calculator Orbit Calculator Orbit calculator This is a scientific notebook example there is text and there is also some interesting graphics and some scripts Orbit Calculator Orbit Calculator Master / Visualizer Orbit Calculator 11/28/2018 Extreme! Lab, Indiana University 3

Extreme! Lab, Indiana University Summary A generic programming tool for grid application designers Scripting of complex applications A simple forms based web browser interface to these applications An effective use of the Active Document model to package applications, and share them with others A grid event system integrated into grid applications and resource monitoring A distributed software component model (viz. DOE CCA) used as an effective tool to manage distributed applications Benefits should be clearer, contributions. Probably need a future directions slide 11/28/2018 Extreme! Lab, Indiana University