SGW-AUS-01-28-10 - TeraGrid Forum

obtainablerabbiData Management

Jan 31, 2013 (5 years and 5 months ago)


Gateway Update for

Nancy Wilkins

TeraGrid Area Director for Science

AUS telecon, January 28, 2010

How did the Gateway program develop?

A natural result of the impact of the internet on worldwide
communication and information retrieval

Implications on the conduct of science are still evolving

1980’s, Early gateways, National Center for Biotechnology Information BLAST
server, search results sent by email, still a working portal today

1989 World Wide Web developed at CERN

1992 Mosaic web browser developed

1995 “International Protein Data Bank Enhanced by Computer Browser”

2004 TeraGrid project director Rick Stevens recognized growth in scientific
portal development and proposed the Science Gateway Program

Today, Web 3.0 and programmatic exchange of data between web pages

Simultaneous explosion of digital information

Growing analysis needs in many, many scientific areas

Sensors, telescopes, satellites, digital images and video,

#1 machine on Top500 today over 1000x more powerful than
all combined
entries on the first list in 1993

AUS telecon, January 28, 2010

Only 18 years since the release of Mosaic!

Why are gateways worth the effort?

Increasing range of
expertise needed to tackle
the most challenging
scientific problems

How many details do you want
each individual scientist to need
to know?

PBS, RSL, Condor

Coupling multi
scale codes

Assembling data from multiple

Collaboration frameworks

AUS telecon, January 28, 2010

#! /bin/sh

q dque

l nodes=1:ppn=2

l walltime=00:02:00

o pbs.out

e pbs.err


cd /users/wilkinsn/tutorial/exercise_3

../bin/mcell nmj_recon.main.mdl













# Full path to executable


# Working directory, where Condor
G will write

# its output and error files on the local machine.


# To set the working directory of the remote job, we

# specify it in this globus RSL, which will be appended

# to the RSL that Condor
G generates


# Arguments to pass to executable.


# Condor
G can stage the executable


# Specify the globus resource to execute the job


# Condor has multiple universes, but Condor
G always
uses globus


# Files to receive sdout and stderr.



# Specify the number of copies of the job to submit to the
condor queue.

queue 1

Gateways democratize access to high
end resources

Almost anyone can investigate scientific questions using high
end resources

Not just those in the research groups of those who request allocations

Gateways allow anyone with a web browser to explore

Opportunities can be uncovered via google

At 11, my son discovered while his class was studying
Bucky Balls in science class

Foster new ideas, cross
disciplinary approaches

Encourage students to experiment

disciplinary computational linguistics course at U Chicago uses Social
Informatics DataGrid (SIDGrid) gateway

But used in production too

Significant number of papers resulting from gateways including
GridChem, nanoHUB

Scientists can focus on challenging science problems rather than
challenging infrastructure problems

AUS telecon, January 28, 2010

Today, there are approximately 35
gateways using the TeraGrid

AUS telecon, January 28, 2010

Not just ease of use

What can scientists do that they
couldn’t do previously?

Linked Environments for Atmospheric Discovery (LEAD)

access to radar data

National Virtual Observatory (NVO)

access to sky surveys

Ocean Observing Initiative (OOI)

access to sensor data


access to polar ice sheet data


expensive datasets, analysis tools


coupling multiscale codes

How would this have been done before gateways?

AUS telecon, January 28, 2010

What makes a gateway a


TeraGrid gateways

TeraGrid resources

Are they all developed by TeraGrid?

we don’t make gateways the gateways you use, we make
the gateways you use better

The strength of the program lies in the development of end user
interfaces by those in the community

TeraGrid does provide staff to assist with gateway use of the

Anyone can request support via the same peer review process used to
request CPU hours or a data allocation

Works just like AUS

Staff assigned to incoming projects

AUS telecon, January 28, 2010

AUS crossover

Several projects requesting multiple types of support today



Request for code porting/compiling, performance, parallelization, but also
database and web server hosting and improved fault tolerance for grid

Please let me know if any of the researchers you work with
have gateway needs

We can evaluate needs and assign staff with the right expertise to help

We’ll do the same if we see any requests for porting, scaling,
optimization support

AUS telecon, January 28, 2010

Some history behind gateway

Individual and community allocations written into policy in

Dick Crutcher, John Towns, Phil Andrews, Nancy author white paper

Today, the xRAC accepts and reviews proposals in four
general categories

Individual investigators

Large research collaborations (e.g., MILC consortium)

Community Projects (e.g., NEES)

Community Services (e.g., ROBETTA)

The general requirements for proposals of all four types
remain largely the same.

AUS telecon, January 28, 2010

I. Research Objectives

Traditional proposals

Describe the research activities to be pursued

Keep it short: You only need enough detail to support the methods and
computational plan being proposed.

Community proposals

Describe the

of research activities that the proposed effort will

Keep it short, but provide enough detail to support the rest of the

TIP: Reviewers don’t want to read the proposal you
submitted to NSF/NIH/etc, but they will notice whether you
have funding to pursue these activities.

AUS telecon, January 28, 2010

II. Codes and Methods

Very similar between traditional and community proposals.

More significant if using ‘home
grown’ codes.

If using widely known third
party codes (e.g., NAMD, CHARMM,
AMBER), you can cut some corners here, although you should explain
why you chose this code over alternatives.

Provide performance and scaling data on problems and test
cases similar to those you plan to pursue.

Or that you expect the community to pursue.

Describe why this code is a good fit for the resource(s) requested
and/or list acceptable alternatives.

Ideally, provide performance and scaling data collected by
you for the specific resource(s) you are requesting

This gives reviewers additional confidence that you know what you’re

AUS telecon, January 28, 2010

III. Computational Plan

Traditional proposals

Explicitly describe the problem cases you will examine

BAD: “…a dozen or so important proteins under various conditions…”

GOOD: “…7 proteins [listed here; include scientific importance of these
selections somewhere, too]. Each protein will require [X] number of runs,
varying 3 parameters [listed here] [in very specific and scientifically
meaningful ways]…”

Community proposals

Explicitly describe the typical use
case(s) that the gateway supports
and the type of runs that you expect individual users to make

Describe how you will help ensure that the community will make
scientifically meaningful runs (if applicable)

BAD: “…the gateway lets users run NAMD on TeraGrid resources…”

BETTER: “…we expect most users to run NAMD jobs on [systems like this]…”

BETTER STILL: “…the gateway allows users to run NAMD jobs on up to 128
processors on problem sizes limited [in some fashion]…”

AUS telecon, January 28, 2010

IV. Justification of SUs (Traditional)

Traditional proposals

If you’ve done sections II and III well, this section should be a
straightforward math problem

For each research problem, calculate the SUs required based on runs
defined in III and the timings in section II, broken out appropriately by

Reasonable scaling estimates from test
case timing runs to full
production runs are acceptable.

Clear presentation here will allow reviewers to cut time in a rational

AUS telecon, January 28, 2010

IV. Justification of SUs (Community)

Community proposals

The first big trick: Calculating SUs when you don’t know the precise
runs to be made
a priori

In Year 2 and beyond

Start with an estimate of total usage based on prior year’s usage patterns
and estimate for coming year’s usage patterns (justify in Section V).

From this information, along with data from sections II and III, you can
come up with a tabulation of SU estimates.

Year 1 requires bootstrapping

Pick conservative values (and justify them) for the size of the community
and runs to be made, and calculate SUs.

TIP: Start modestly. If you have ~0 users, don’t expect the xRAC to believe
that you will get thousands (or even hundreds) in the next year.

AUS telecon, January 28, 2010

V. Add’l Considerations (Community)

For community proposals, these components can provide
key details:

Community Support and Management Plan

Instead of staff/experience

You may want to include brief description of gateway interface, the fact that
it has been used for production work, relevant development effort

terms of how it helps community burn SUs.

If you have a plan for growing the user community, for “graduating” users
from the gateway to their own MRAC awards, it would be good to mention.
If you somehow regulate “gateway hogs,” describe that.

Progress report:

Provide details of the actual user community and
usage patterns seen in the prior award period.

List manuscripts published, accepted, submitted or in preparation, thanks to
this service. Helps convince xRAC that SUs haven’t gone down a black hole.

Local computing environment, Other HPC resources:

Same as
for traditional proposals.

AUS telecon, January 28, 2010

3 steps to connect a gateway to

Request an allocation

Only a 1 paragraph abstract
required for up to 200k CPU hours

Register your gateway

Visibility on public TeraGrid


Request a

Run jobs for others via your portal

Staff support is available!

AUS telecon, January 28, 2010

Tremendous Opportunities Using the Largest Shared Resources

Challenges too!

What’s different when the resource doesn’t belong just to

reviewed requests for resources

Resource discovery, fault tolerance


Must keep track of who’s used what on the gateway

based authentication for TeraGrid jobs


Software registry for TeraGrid

Tremendous benefits at the high end, but even more work
for the developers

Potential impact on science is huge

Small number of developers can impact thousands of scientists

But need a way to train and fund those developers

AUS telecon, January 28, 2010

What are we working on now?


Adaptive optics corrections for



Analysis of ultracentrifugation

Earth System Grid
Climate System Model



Social Informatics DataGrid

Open Life Sciences Gateway


RENCI Bioportal

Asteroseismology Modeling Portal


Gateway software

Investigate use of TG
for overflow OSG jobs

RENCI bioportal,
nanoHUB, using both

Common treatment of
community accounts


AUS telecon, January 28, 2010

From the Condor flock to Kraken

From simple interfaces to complex video analysis

Diverse goals keep program interesting

AMP gateway,

Derive the properties of Sun
like stars from observations of their
pulsation frequencies

Kepler mission will use asteroseismology to determine precise absolute
sizes of the potentially habitable Earth
like planets

Simple interface, few input parameters, very large CPU consumption
on Kraken, database kept so simulations aren’t re

Robetta gateway,

Protein structure prediction

Provides access to Dr. David Baker’s award
winning Rosetta code

2M hours on Purdue’s Condor pool, very successfully using this time,
reduced calculation backlog to zero recently running 300 jobs

Social Informatics DataGrid,

Slide later

AUS telecon, January 28, 2010

Gateway activities in PY6 aka the

Helpdesk support expanded

From .2 FTE in PY5 to 1.7 in Extension [NCSA, Purdue]

Helpdesk and Condor support, new GIS communities, SimpleGrid extensions


Improved views for gateways now that we have attributes [TACC]

Community accounts

Continued work toward improved standardization [NICS]

Prebuilt VMs with gateway software

OGCE, SimpleGrid [IU, NCSA]

Online tutorials with CI Tutor and the EOT team

OGCE, SimpleGrid [IU, NCSA]

More example
based documentation

Less talk, more action, short videos, based on user feedback [NCSA,

AUS telecon, January 28, 2010

What else is exciting?

SGW funding a Cyber
GIS workshop in conjunction with the
UCGIS meeting in DC in February

led by Shaowen Wang at NCSA and Nancy

Approved by UCGIS board after a lengthy voting process

Winter UCGIS meeting will focus on CI and includes a White House

Workshop attendees welcome to attend the briefing

Briefing will include very short recap of the workshop

Expected outcome of the workshop

Increased awareness of CI resources for GIS researchers

Increased visibility for TeraGrid

New partnerships for TeraGrid, UCGIS, and other pertinent organizations

Workshop report

Interesting collaborative proposal ideas

Potential future publications

AUS telecon, January 28, 2010

A few gateways in detail

AUS telecon, January 28, 2010

SCEC Gateway used to produce realistic
hazard map

Probabilistic Seismic Hazard
Analysis (PSHA) map for California

Created from Earthquake Rupture
Forecasts (ERC)

~7000 ruptures can have 415,000

Warm colors indicate regions with
a high probability of experiencing
strong ground motion in the next
50 years

Ground motion calculated using
full 3
D waveform modeling for
improved accuracy

Results in significant CPU use

AUS telecon, January 28, 2010

SCEC: Why a gateway?

Calculations need to be done for each of the hundreds of
thousands of rupture variations

SCEC has developed the “CyberShake computational platform”

Hardware, software and people which combine to produce a useful scientific

For each site of interest

two large
scale MPI calculations and hundreds
of thousands of independent post
processing jobs with significant data

Jobs aggregated to appear as a single job to the TeraGrid

Workflow throughput optimizations and use of SCEC’s gateway
“platform” reduced time to solution by a factor of three

intensive tasks, plus the need for reduced time to
solution is a priority make TeraGrid a good fit

AUS telecon, January 28, 2010

Source: S. Callahan “Reducing Time
Solution Using Distributed High
Throughput Mega

Experiences from SCEC CyberShake”.


Understanding molecular structure and function increasingly important in
many fields

Materials for electronics, biotechnology, medical devices, pharmaceutical

GridChem provides reliable infrastructure for computational chemists

NSF Middleware Initiative (NMI) project

Requested and received advanced support from TeraGrid

Addressing issues which benefit all gateways, support team led by IU

Common user environments for domain software access

Standardized licensing

Application performance characteristics

Incorporation of additional data handling tools and data resources

Fault tolerant workflows

Scheduling policies for community users

Remote visualization

AUS telecon, January 28, 2010

GridChem: Why a gateway?

Integrates high end resources in a
desktop environment

server approach allows work
to continue while disconnected
(plane flights)

Ability to monitor jobs across sites

Access to individual allocations

In the future, linkage of multi

Focus on chemistry research
without learning the intricacies of
each system

Time limits, nodes, processors,
memory, disk space, etc

AUS telecon, January 28, 2010

Robetta Gateway

Protein structure prediction with an award
winning code

Protein structure prediction is among many important
problems in bioinformatics.

The Rosetta code, from the David Baker laboratory, has
performed very well at CASP (Critical Assessment of
Techniques for Protein Structure Prediction) competitions

Available for use by any academic scientist via the Robetta server

Robetta developers able to use TeraGrid’s existing gateway
infrastructure, including community accounts and Globus

This very successful group needed no additional TeraGrid assistance to
incorporate TeraGrid resources into the Robetta gateway

Google scholar reports 601 references to the Robetta
gateway, including many PubMed publications

AUS telecon, January 28, 2010

Robetta: Why a gateway?

Bioinformatics has long
history of web

NCBI Blast server from the

Easy input from the

Access to top modeling
code for all researchers

AUS telecon, January 28, 2010

Social Informatics Data Grid

Collaborative access to large, complex datasets

SIDGrid is unique among
social science data archive

Focused on streaming data
which change over time

Voice, video, images (e.g. fMRI),
text, numerical (e.g. heartrate,
eye movement)

Provides the ability to
investigate multiple datasets,
collected at different time
scales, simultaneously

Large datasets result

Sophisticated analysis tools

AUS telecon, January 28, 2010

SIDGrid: Why a gateway?

Social scientists have traditionally
worked in isolated labs without the
capability to share data or insights
with others.

Data that is expensive to collect can
now be shared with others

Geographically distant researchers can

Complex analysis tools and workflows
available for all

Researchers have access to high
performance computational resources

TeraGrid used for
intensive tasks
such as media transcoding
algorithms for pitch analysis of
audio tracks and fMRI image

AUS telecon, January 28, 2010

Source: Dr. Steven Boker, Notre Dame

Viewing multimodal data like a
symphony conductor

score” display and
synchronized playback of video
and audio files

Pitch tracks


Head nods, pause, gesture

Central archive of multi
data, annotations, and analyses

Distributed annotation efforts by
multiple researchers working on a
common data set

History of updates

Computational tools

Distributed acoustic analysis using

Statistical analysis using R

Matrix computations using Matlab
and Octave

AUS telecon, January 28, 2010

Source: Studying Discourse and Dialog with SIDGrid, Levow, 2008


Product of a Utah's DOE ASC Center


Component based framework for solving PDEs on structured
AMR grids.

Computations are expressed as tasks based on inputs and
outputs for each patch in the structured grid.

Tasks are organized in a task graph and assigned processing
resources by the built in scheduler.

Load balancing is achieved by a fast space filling curve
algorithm for the patches.

Primary components are CFD (Arches and ICE), Solid
Mechanics (MPM) and Fluid
Structures (MPM

AUS telecon, January 28, 2010

Source: John Schmidt, U Utah

Uintah CFD Components

Industrial Flare
Simulation using Arches

Prediction of flame shape
and tilt using LES

Prediction of pollutant

AUS telecon, January 28, 2010

Source: John Schmidt, U Utah

Fluid Structure Interaction

Microscale Fluid
Structure Interaction
using MPM

Array of pins undergoing
deformation which
influences heat transfer

Potential application in
CPU cooling

AUS telecon, January 28, 2010

Source: John Schmidt, U Utah

Solid Mechanics Simulation

Shape charge detonating
forming a jet of particles
which penetrate a steel
target using the MPM
solid mechanics

AUS telecon, January 28, 2010

Source: John Schmidt, U Utah

Uintah Science Gateway

Manage the end to end job submission and data
management for TeraGrid resources.

Use the Django framework and Postgresql for the front
calling Globus scripts to interact with the back
end TeraGrid
machines. Strictly web based.

Target new and existing users.

New users will take advantage of web front end for quickly
getting up to speed on TeraGrid resources.

Provide existing users with various data management and
work flow features.

AUS telecon, January 28, 2010

Source: John Schmidt, U Utah

Scaling on Kraken

Uintah scales to very
large processor core

Scaling for an AMR MPM
ICE (Fluid Structure
Interaction) problem
demonstrating both fixed
and increasing problem

AUS telecon, January 28, 2010

Source: John Schmidt, U Utah

Scaling on Kraken

An AMR CFD example for
the ICE component for
large processor core

Scales fairly well on
Kraken both for fixed and
increasing problem size

AUS telecon, January 28, 2010

Source: John Schmidt, U Utah

Future Technical Areas

Web technologies change fast

Must be able to adapt quickly

Gateways and gadgets

Gateway components incorporated
into any social networking page

75% of 18 to 24 year
olds have
social networking websites

iPhone apps?

Web 3.0

Beyond social networking and
sharing content

Standards and querying interfaces
to programmatically share data
across sites

Resource Description Framework (RDF),

AUS telecon, January 28, 2010

Gateways can further investments in
other projects

Increase access

To instruments, expensive data collections

Increase capabilities

To analyze data

Improve workforce development

Can prepare students to function in today’s cross
disciplinary world

Increase outreach

Increase public awareness

Public sees value in investments in large facilities

Pew 2006 study indicates that half of all internet users have been to a
site specializing in science

Those who seek out science information on the internet are more likely
to believe that scientific pursuits have a positive impact on society

AUS telecon, January 28, 2010

Sustainability is the key though

Scientists will tie their research to a tool that they aren’t
convinced has a long life

But, all projects can’t be funded for the long term

Nancy currently leading small 2
year EAGER study to look at
the characteristics of gateways that warrant sustained

Working with Katherine Lawrence, U Michigan School of Information

AUS telecon, January 28, 2010

Tremendous Potential for Gateways

In only 18 years, the Web has fundamentally changed
human communication

Science Gateways can leverage this amazingly powerful tool

Transform the way scientists collaborate

Streamline conduct of science

Influence the public’s perception of science

Reliability, trust, continuity are fundamental to truly change
the conduct of science through the use of gateways

High end resources can have a profound impact

The future is very exciting!

AUS telecon, January 28, 2010

AUS telecon, January 28, 2010

Please let us know if you see gateway interest
from researchers you work with.

Thanks for the opportunity to present.

Nancy Wilkins