Dr. Marcus D. Hanwell mhanwell@kitware.com

@mhanwell www.kitware.com

27 March, 2014 South Bay Meetup

Big Data Visualization Frameworks and Applications at Kitware

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About Kitware

Kitware, Inc. •  Founded in 1998 by five former GE Research employees

•  118 current employees; 39 with PhDs

•  Privately held, profitable from creation, no debt

•  Rapidly Growing: >30% in 2011, 7M web-visitors/quarter

•  Offices –  Clifton Park, NY

–  Carrboro, NC

–  Santa Fe, NM

–  Lyon, France

•  2011 Small Business Administration’s Tibbetts Award

•  HPCWire Readers and Editor’s Choice

•  Inc’s 5000 List since 2008

Kitware’s customers & collaborators Over 75 academic institutions including! •  Harvard •  MIT •  University of California,

Berkeley •  Stanford University •  California Institute of

Technology •  Imperial College London •  Johns Hopkins University •  Cornell University •  Columbia University •  Robarts Research Institute •  University of Pennsylvania •  Rensselaer Polytechnic

Institute •  University of Utah •  University of North Carolina

Over 50 government agencies and labs including! •  National Institutes of Health

(NIH) •  National Science Foundation

(NSF) •  National Library of Medicine

(NLM) •  Department of Defense (DOD) •  Department of Energy (DOE) •  Defense Advanced Research

Projects Agency (DARPA) •  Army Research Lab (ARL) •  Air Force Research Lab

(AFRL) •  Sandia (SNL) •  Los Alamos National Labs

(LANL) •  Argonne (ANL) •  Oak Ridge (ORNL) •  Lawrence Livermore (LLNL)

Over 100 commercial companies in fields including! •  Automotive •  Aircraft •  Defense •  Energy technology •  Environmental sciences •  Finance •  Industrial inspection •  Oil & gas •  Pharmaceuticals •  Publishing •  3D Mapping •  Medical devices •  Security •  Simulation

Kitware: Core Technologies

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Business Model: Open Source

•  Open-source Software – Normally BSD-licensed – Collaboration platforms

•  Collaborative Research and Development •  Technology Integration •  Services and Support •  Consulting •  Training and webinars

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Data at Scale

What is “Big Data”?

•  We deal with two primary types – Small number of very large data elements

•  Computational fluid dynamics simulations •  Cosmological simulations covering billions of years

– Large number of (usually smaller) elements •  Social media data, financial data, geospatial data •  Over 3M compounds, 40M quantum calculations

•  Different types of data differ in structure •  Very different strategies are needed!

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Many Small Versus Few Big

•  Many small “records” – Major challenge lies in indexing, searching – Once found we can generally send to browser – Aggregation and/or summarization important

•  Few big “records” – Major challenge lies in data reduction – Must work hard to do all work near the data – Can still deliver reduced data to web clients

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Considerations for Data at Scale

•  Key areas to be addressed: – Storage – Metadata extraction –  Index – Search – Visualization –  Interaction – Further calculations, simulations, etc.

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Data Storage at Scale •  How much data do you have? •  Must all data be stored in the same place? •  Existing metadata extraction techniques? •  Uniform data layout/schema? •  Existing index/search techniques?

– Algorithmic challenges – Open implementations that scale –  Interaction with the database

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What Does a Result Look Like? •  Once you are done searching:

– What does a typical result look like? – How big is the resulting data? – How should the data be presented? –  Is all data in the database referenced?

•  Is a simple ordered list useful? •  What about multidimensional result sets?

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Challenges with Big Data •  Storage for petabytes of data is tough

– Moving it is even harder – Extracting metadata is a challenge – Backing up and restoring isn’t any easier – Even individual results can be very large

•  Mostly done in central facilities – Specialized file systems – Power, backup, redundancy, staff

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Frameworks

The Visualization Toolkit (VTK)

•  Collection of C++ libraries – Leveraged by many applications – Divided into logical areas, e.g.

•  Filtering – data processing in visualization pipeline •  InfoVis – informatics visualization •  Widgets – 3D interaction widgets •  VolumeRendering – 3D volume rendering

•  Cross platform, using OpenGL •  Wrapped in Python, Tcl and Java

http://www.vtk.org/

Visualization

VTK Architecture

•  Hybrid approach – Compiled C++ core (faster algorithms) –  Interpreted applications (rapid development) –  Interpreted layer generated automatically

C++ core

Interpreter

The Visualization Pipeline

•  A sequence of algorithms that operate on data objects to generate geometry

Source

Data

Data

Filter

Filter

Data

Data

Mapper

Mapper Actor

Actor

Render on screen

ParaView

•  Parallel visualization application •  Open source, BSD licensed •  Turn-key application wrapper around VTK •  Parallel data processing and rendering

http://www.paraview.org/

ParaView is for Extremely Large Data

1 billion cell asteroid detonation simulation

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source: Sandia National Lab

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Depth Composite

Tile Display

Control, Display and Rendering

of Small Data

•  Python web framework built on CherryPy •  Flexible HTML5 web server architecture •  Developed with a clean separation

– Application in HTML, JavaScript, CSS – Service in pure Python (+ wrapped C/C++)

•  Packages several other frameworks too – Bootstrap, D3, Vega, MongoDB

•  Making web apps easier to develop/deploy

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•  Python for server side, native web clients •  Easily add new services (single .py file)

– Use RESTful API – JSON delivery of data – Full power of Python

•  Rapid prototyping

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Browser Tangelo

web service “foo”

index.html index.js

styles.css foo.py

ParaViewWeb – Web Enabled

• Bring 3D visualization to a web page – Targeting HPC web portal – Simple usage with basic/rigid workflow – Framework to develop 3D web applications – Must work now (no WebGL) – Support collaboration with multiple clients sharing

the same visualization

• The goal was NOT to – Redo another generic ParaView client

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Tangelo Powering ParaViewWeb

• We need a web front end to – Start processes – Forward communications

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Simple Tangelo Examples

Visualizing Flickr Metadata •  Uses Google maps •  Flickr data in MongoDB •  Python service retrieves

data using PyMongo •  D3 layer over maps

–  Geolocation –  Day of the week –  Photo (mouse hover)

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Enron Email Network Visualization •  enron.py retrieves emails

–  Computes graph structure

•  D3 force layout for viz •  Controls to:

–  Slice email by time –  Change email originator –  Set number of hops

•  Tool targeted at investigating social network behavior

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Bitcoin Analysis •  Uses bitcoin blockchain

–  Individual transactions

•  Intensity histogram with transaction volume in date/amount ranges

•  Detail plot with individual transactions

•  Anomaly search –  Theft detection

•  Study large scale behavior over time

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Larger Projects

Informatics Software Stack

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Digital Pathology

•  MongoDB used for image tiles – Store once, using multiple times – Metadata, processing status, results – Browser-based application/interaction

*#"https://slide-atlas.org/

Arbor is an NSF-funded project to enable evolutionary biological research by making it easy for biologists to •  create, •  test, •  and visualize algorithms on the Tree of Life. Below is the evolutionary tree for Heliconia (Lobster Claw) plants coupled to a character matrix of observational data such as color, feature measurements, and range.

Cosmology Data Management

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Supercomputer DISC LSST

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Advanced User/Developer/ Scientist

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Database

Scientist

Experimentalist

Database

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Voronoi Tesselation

FOF HaloFinder

Stream Counter

CosmoTools ParaView Plugins

Caustics

•  ANL: Salman Habib, Katrin Heitmann, Tom Peterka, Adrian Pope, Hal Finkel

•  LANL: Jim Ahrens, Jon Woodring, Pat Fasel •  Kitware: George Zagaris, Berk Geveci, Casey

Goodlett, Zach Mullen

UV-CDAT for Climate Visualization

•  Ultrascale Visualization and Climate Data Analysis Toolkit – Collaborative effort led by LLNL –  Integrate DOE’s climate modeling/measures

•  Integrates a large number of tools/libs – CDAT, VTK, R, ParaView, DV3D

•  Current data sets at about 3.5 petabytes – Growing to 350 petabytes to ~3 exabytes

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Climate Data Visualization

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Open Chemistry

Applications Being Developed •  Three independent applications •  Communication handled with local sockets •  Avogadro 2: Structure editing, input generation,

output viewing, and analysis •  MoleQueue: Running local and remote jobs in

standalone programs, and management •  MongoChem: Storage of data, searching, entry,

and annotation •  Supporting frameworks (AvogadroLibs & VTK)

*("http://www.openchemistry.org/

Use Cases for Open Chemistry •  Researchers interested in molecules

–  Various sources of starting structure

•  Perform studies using various codes –  Some performed locally –  Others using high-performance computing –  Different calculations produce different data

•  How do these results get stored, analyzed? –  How can previous work be indexed, reused?

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MongoChem Overview •  A desktop cheminformatics tool

– Chemical data exploration and analysis –  Interactive, editable, and searchable database

•  Leverages several open-source projects – Qt, VTK, MongoDB, Avogadro 2, Open Babel

•  Designed to look at many molecules •  Spots patterns, outliers; runs many jobs •  Scales to studies with ~3 million structures

Architecture Overview •  Native, cross-platform C++ application built with Qt and Avogadro 2 •  Stores chemical data in a NoSQL MongoDB database •  Uses VTK for 2D and 3D dataset visualization

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Moving MongoChem to the Web •  Increasingly important to share data •  MongoDB not suitable for web directly

– Developing RESTful APIs – Building on VTKWeb and Tangelo – Can do more processing close to the data

•  Can we develop a platform for chemists? – Could this address materials and other areas? – Deposition of data, curation, client-server

processing, web interface and APIs

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VTKWeb, Tangelo and MongoChem

•  Uses VTK’s web architecture •  Performs interactive 3D rendering •  Runs in any modern web browser •  Same MongoDB server as MongoChem •  Moves more to the client JavaScript code •  Using a simple, Python-based server

– Easy to add new APIs – Easy to deploy/integrate into other solutions

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MongoChemWeb Demo

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Why MongoDB? •  SQL vs NoSQL approaches •  MongoDB is implemented in C++

– Scales well by adding extra shards (nodes) – Core constructs written in C++ – Access to JavaScript in map-reduce – Memory-mapped database files – GridFS for storing large files – Clients in many languages – C, C++, Python – Large, established open-source project

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JSON, BSON and NoSQL •  JSON: JavaScript Object Notation •  BSON: Binary JSON

– Binary-encoded serialization of JSON-like documents

•  MongoDB stores BSON documents – Collections are memory-mapped BSON – Clients work directly with BSON on-the-wire

•  BSON written by client can be used by server •  Very little overhead reading/writing documents

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Nature of Data •  Many documents for molecules

–  Individual results are usually MBs –  Small molecules, electronic structure, MD, etc.

•  Materials tend to be different –  Less documents, larger results –  Less existing identifiers/search techniques

•  Institutions maintain big disks –  Move to referencing data, client-server, etc.

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Clean Energy Project

Clean Energy Project: Introduction •  Searching for organic photovoltaics

–  IBM World Community Grid – High-throughput, in-silico study – Partnered with experimental groups

•  Synthesize most promising candidates

•  Many views of the data – Simple numbers for many properties – 2D graphs and 3D chemical structures – 3D structures with quantum calculation output

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Clean Energy Project: Big Data •  Overall size and scope of the data:

– 2.3 million unique molecules •  22 million conformers •  150 million DFT calculations •  400TB+ of raw output data •  80GB of metadata

– Growing at just under 1TB a day – ~2.8 million unique molecules

•  ~27M conformers and 185M DFT calculations •  0.5PB of raw data in the latest result set

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Clean Energy Project: Open Data •  Part of the Materials Genome Initiative •  Data released under CC-BY-SA license •  Amazing opportunity for Open Chemistry

– Very large dataset pushing current limits – Openly-licensed, allowing us to experiment – Opportunity to improve the state-of-the-art – Molecules fit our model

•  Less than 1024 atoms •  DFT calculations with metadata extraction

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Building Community •  Community around projects •  Using Kitware software process

–  Ensuring quality with continuous testing

–  Code contributions on the web –  Public mailing lists, bug trackers,

and code review •  Promoting projects and

participation –  Publication –  Conferences –  Workshops –  Social media

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Software Repository

Build, Test & Package

Community Review

Developers & Users

Conclusions •  Shared frameworks needed to work with data •  Domain specific approaches are essential

–  One size fits all rarely works well –  The right frameworks can be extended/customized

•  Storing, sharing, publishing, and analyzing data •  Data scales increasing, client-server can help •  Semantic data is an important aspect too •  Questions?

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