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2017 OLCF Users Meeting


May 23 @ 8:30 am
May 25 @ 6:00 pm


Ashley Barker
(865) 574-1841

The Oak Ridge Leadership Computing Facility (OLCF) is pleased to announce the 2017 OLCF User Meeting will be held May 23-25 at Oak Ridge National Lab in Oak Ridge, TN.  The purpose of this user meeting is to share selected computational science and engineering achievements emerging from OLCF’s user programs, to enable direct interactions among users, advance OLCF’s relationships with our user community, and highlight their computational requirements for the future.  In addition, the OLCF would like to invite you to help celebrate the OLCF’s 25th anniversary.

The meeting will feature paired talks from OLCF users and application developers. This is an opportunity for users to share their scientific accomplishments and state-of-the-art computational development methods.  The meeting will also feature plenary talks, panels, and center updates from the OLCF staff.

Other highlights include:

Poster Sessions:  You will have two opportunities to participate in an OLCF poster session featuring posters from both OLCF users and ORNL staff.

Tour:  Attendees will also be offered a tour the OLCF Facility, including stops at the observation area to see Titan and a stop at EVEREST, the OLCF scientific analysis and visualization laboratory.

OUG Elections:  Elections will be held during the OLCF User Meeting for the open spots on the OLCF Executive Board User Group.  The OLCF User Meeting is open to current and future users.  More information about elections will be forthcoming.

Attending via Webinar:  For participants who cannot attend on-site, a BlueJean event has been set up.  Please follow instructions below to attend:

To join the meeting on a computer or mobile phone: https://bluejeans.com/916171904/

Here are the details for the meeting you scheduled:

Meeting Title:2017 OLCF User Meeting
Meeting Time:Tuesday May 23, 2017 8:30 a.m. EDT / 2 days


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User Meeting Agenda


Day 1 – Titan Achievements
Tuesday, May 23th
Session Chair #1 – Ashley Barker
Time Title Speaker
8:00 a.m. Registration Begins
8:30 a.m. Welcome Address and Overview of Today’s Meeting (Working Breakfast) Jim Hack, Director, National Center for Computational Sciences
9:00 a.m. GPU-Accelerated Digital Rock Physics Workflows for Titan and Summit Dr. James McClure,

Computational Scientist with Advanced Research Computing at Virginia Tech

INCITE PI for “Advancing Models for Multiphase Flow and Transport in Porous Medium System”

9:30 a.m. Task-parallel in Situ Analysis for Two-Fluid Flow on Heterogeneous Supercomputers Dr. Mark Berrill, OLCF Computational Scientist

INCITE Liaison for “Advancing Models for Multiphase Flow and Transport in Porous Medium System”

10:00 a.m. Networking Break
10:30 a.m. Poster Slam #1
10:50 a.m. Simulations of Complex Soft Matter Crystals Enabled by GPUs. Joshua Anderson, Research Area Specialist, Chemical Engineering, University of Michigan
11:45 a.m. Table Top Slam
12:00 p.m. Table Top Working Lunch Tennessee Room C
Session Chair #2 – Judy Hill
1:30 p.m. Poster Slam #2
1:45 p.m. The Nucleon Axial Charge from Lattice QCD Evan Berkowitz, Postdoc at Julich
2:05 p.m. QUDA Kate Clark, NVIDIA Dev Tech Engineer
2:25 p.m. MPI Job Manager Ken McElvain, Berkeley
2:45 p.m. Networking Break
3:00 p.m. Simulating Biological Energy Transfer with NAMD: the Source, the Sink, and Everything that happens in Between Abhishek Singharoy, Center for the Physics of Living Cells Postdoctoral Fellow
3:30 p.m. Developing Heterogenous Codes using Charm++ Michael Robson, Postdoctoral Fellow
4:00 p.m. Group Photo Lobby
4:15 p.m. NCCS Tours TBD
5:00 p.m. Poster Session #1 Starts
6:30 p.m. Poster Session #1 Ends
6:35 p.m. Bus Departs


Day 2 – Preparing for Summit
Wednesday, May 24th
Session Chair #3 – Jack Wells
Time Title Speaker
8:00 a.m. Registration Begins
8:30 a.m. Welcome & Day 2 Agenda Review (Working Breakfast) Ashley Barker, Group Leader, User Assistance and Outreach
9:00 a.m. Summit Transition to Operations Jack Wells, NCCS Director of Science
9:30 a.m. Summit Programming Environment David Bernholdt, ORNL Distinguished R&D Staff Member and Group Leader,

OLCF-4 Lead for Programming Environment and Tools

10:00 a.m. Networking Break
10:30 a.m. Simulation of Reacting Multiphase Flow Physics at High Pressures:  Progress in Modeling and Acceleration of Multiphysics Codes Joseph Oefelein, Sandia National Laboratory
11:00 a.m. Performance Portable  Acceleration of the RAPTOR Large Eddy Simulation (LES) Software for Turbulent Combustion Ramanan Sankaran, ORNL
11:45 a.m. Table Top Slam #2 OLCF Staff
12:00 p.m. Table Top  Working Lunch Tennessee Room C
Session Chair #4 – Tjerk Straatsma
1:45 p.m. Preparing FLASH for Exascale Simulations of the Universe’s Most Powerful Explosions Bronson Messer, ORNL
2:15 p.m. FLASH CAAR: Exploiting Untapped Parallelism in the FLASH Code Thomas Papatheodore, NVIDIA
2:45 p.m. Networking Break
3:15 p.m. Preparing for Summit Panel Judy Hill, Wayne Joubert, Verónica G. Vergara Larrea, Ramanan Sankaran,  Thomas Papatheodore, and Oscar Hernandez
4:00 p.m. OUG Business Session Led by OLCF Executive Board
5:00 p.m. Bus Departs
5:30 p.m. OLCF Social  Casual Pint, Hardin Valley


Day 3 – Machine Learning
Thursday, May 25th
Session Chair #5 – Suzanne Parete-Koon
Time Title Speaker
8:00 a.m. Registration Begins
8:30 a.m. Welcome & Agenda Review
(Working Breakfast)
Tjerk Straatsma, Group Leader for Scientific Computing at the Oak Ridge Leadership Computing Facility
8:45 a.m. Machine Learning and Analytics: Scalable Data Services at the OLCF Arjun Shankar, Group Leader for the Advanced Data and Work Group and the Director of the Compute and Data Environment for Science at the Oak Ridge Leadership Computing Facility
9:15 a.m. Deep Learning and High Energy Physics Gabriel Perdue, Scientific Computing Division, Fermilab
9:45 a.m. Arvind Ramanathan, staff scientist in the Computational Science and Engineering Division and the Health Data Sciences Institute at ORNL
10:15 a.m. Break
10:30 a.m. Optimizing deep learner hyper-parameters using an evolutionary algorithm Dr. Steven Young, ORNL Postdoctoral Research Associate
11:00 a.m. Deep Learning Acceleration of Progress Toward Delivery of Fusion Energy Bill Tang, Princeton Plasma Physics Laboratory
11:30 a.m. Generating insight from mining materials data Alex Belianinov, ORNL R&D Staff Scientist
12:00 p.m. Panel Gabriel Perdue, Arvind Ramanathan, Steven Young, Bill Tang, and Alex Belianinov
12:30 p.m. Election Results and Closing Remarks  Suzanne Parete-Koon
12:45 p.m. Depart ORNL (Lunch on your own)

Registration Form

The last day to register for the 2017 OLCF User Meeting is May 5, 2017.

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  User Meeting Contacts

User Meeting Contacts:


OLCF Local Organizers:

Ashley Barker, ashley@ornl.gov

Judy Hill, hilljc@ornl.gov

Suzanne Parete-Koon, paretekoonst@ornl.gov

Sherry Ray, rayce@ornl.gov

Tjerk Straatsma, straatsmatp@ornl.gov

Jack Wells, wellsjc@ornl.gov


OLCF Logistical Support

Sherry Ray, rayce@ornl.gov

Maps & Directions to ORNL

Bus:  For those staying at any of the hotels in Oak Ridge to ORNL, you can catch the bus at the DoubleTree Hotel or the Staybridge Inn and Suites.  If not staying at either of these hotels, you are welcome to drive there to catch the bus.  Bus will pick up at the hotels at 7:30 – 7:40 a.m.

ORNL Guest House:  You can now make a reservations at the ORNL Guest House.

There are a number of other nice Oak Ridge hotels listed below.

The room rate  for Oak Ridge is$91/night.

Hotels in Oak Ridge:

Hotel National Number Local Number
Comfort Inn 800.228.5150 865.481.8200
Doubletree 800.222.TREE 865.481.2468
Hampton Inn 800.HAMPTON 865.482.7889
Quality Inn 877.424.6423 865.483.6809
Staybridge Suites 800.225.1237 865.298.0050
WestGate Lodging 865.481.0603 865.481.0603

Maps and Directions to  ORNL:  https://www.ornl.gov/content/maps-and-directions

Map to ORNL Visitor Center:  https://www.ornl.gov/sites/default/files/or_area.pdf

Map of Visitor Center  and Parking:  https://www.ornl.gov/sites/default/files/visitor_map.pdf

Roundtable Tuesday


  1. DOIs – Raghul Gunasekaran
  2. Preparing Applications for Summit — Dmitry Liakh
  3. Data Transfer Upgrades at the OLCF – Jesse Hanley
  4. Functional Partitioning – Ross Miller
  5. Mathematical and Scientific Libraries and Frameworks – Wayne Joubert
  6. Software Best Practices — Judy Hill
  7. Center Operations/Policies – Jack Wells and Stephen McNally
  8. HPC Training Needs – Fernanda Foertter
  9. Containers


Roundtable Wednesday


  1. DOIs – Raghul Gunasekaran
  2. Preparing Applications for Summit — Ed D’Azevedo and Stephen Abbott
  3. Burst Buffers on Summit – Chris Zimmer
  4. OpenACC Experiences — Matt Norman
  5. OLCF Allocation programs including the Early Science Call for Proposals for Summit – Tjerk Straatsma and Judy Hill
  6. Opportunities for integrating machine learning methods in traditional simulation – Ying Wai Li and Wayne Joubert
  7. PGI – Brent Leback
  8. Data Repository Projects – Dustin Leverman and Jason Anderson
  9. Tools for Development, Performance, and Correctness – Mike Brim
  10. Scalable Analytics and Workflows at OLCF – Arjun Shankar

  Poster Submissions

2016 OLCF Users Meeting

Poster Session

25Phonon Dynamics and First Principles Calculations: Leveraging Big Data to Gain New Insights into Material PropertiesJennifer L. Niedziela, Dipanshu Bansal, Chen W. Li, Jiawang Hong, Rick Archibald, Eric Lingerfelt, Yawei Hui, Feng Bao, and Olivier Delaire

Poster # Poster Title Authors
1 Lattice QCD for Nuclear Physics and Neutrinoless Double Beta-Decay Evan Berkowitz, Chia Cheng Chang, M.A. Clark, Nicolas Garron, Bálint Joó, Thorsten Kurth, Enrico Rinaldi, Brian Tiburzi, Pavlos Vranas and André Walker-Loud
2 High-Order Accurate Scale-Resolving Simulations of Low-Pressure Turbine Linear Cascades using Python at Petascale  Peter Vincent (Imperial College London), Arvind Iyer (Imperial College London), Freddie Witherden (Stanford University), Brian Vermeire (Concordia University), Yoshiaki Abe (Imperial College London), Ralf-Dietmar Baier (MTU Aero Engines AG), Antony Jameson (Stanford University)
3  Large Eddy Simulations of a Fully Integrated Aircraft Engine High Pressure Vane  Ramanan Sankaran, Srikanth Allu, Greg Burton, Ik Jang, Michal Osusky, Gregory Laskowski, Jason Dees
4 Toward Communication Optimization in CGYRO Fusion Application  Edward D’Azevedo, Reuben Budiardja
5 Novel HPC Outreach: The Human Super Computer  Suzanne Parete-Koon and Supada Laosooksathit
6 Mechanisms of the Generation of Highly-regular Laser Induced Periodic Surface Structures  Maxim V. Shugaev, Cheng-Yu Shih, and Leonid V. Zhigilei
7 Polymers Undergoing Pairwise Head-to-Head Association and Dissociation: Molecular Dynamics Model, Reaction Kinetics, and Linear Viscoelastic Relaxation  Wen-Sheng Xu, Jan-Michael Y. Carrillo, and Yangyang Wang
8 Variant Correlation and Wavelet Transforms: Revealing Chromosome Structure in Populus Trichocarpa  Deborah Weighill, Wellington Muchero, Stephen DiFazio, Gerald Tuskan and Daniel Jacobson
9 A Highly Scalable R Development Platform for Big Data Analytics  George Ostrouchov, Michael Matheson, and Drew Schmidt
10 Sight: Exploratory Visualization of Petascale Particle Data in Nvidia DGX-1  Benjamin Hernandez, Cheng-Yu Shih, Leonid Zhigilei
11 Parallel Kraken for Metatranscriptomic and Metagenomic Analysis  Benjamin J Garcia, Piet Jones, Ian Hodge, Daniel Jacobson
12 First-principles study of FeCo using Wang-Landau Monte-Carlo method  Zongrui Pei, Markus Eisenbach, G.M. Stocks
13 Scaling Up Iterative Random Forests to Detect Combinatorial Genome Variants on Phenotypes  Jonathon Romero, Dan Jacobson, Ryan McCormick, Sandra Truong, Ben Brown, Gerald Tuskan, Wellington Muchero, and Jay Chen
14 GWAVA: Genome Wide Association Viriome/Microbiome Analysis 2017 OLCF User Meeting Poster – Piet Jones 2017 OLCF User Meeting Poster – Piet Jones Piet Jones, Ashley Cliff, Benjamin Garcia, Gerald Tuskan, Jay Chen, Wellington Muchero, and Daniel Jacobson
15 Scaling Sample Specific Networks for GWAS to Determine Genetic Influences on Metabolite Co-regulation  Ashley Cliff, Piet Jones, Deborah Weighill, Armin Geiger, Ryan McCormick, Sandra Truong, Gerald Tuskan, Wellington Muchero, Tim Tschaplinski, Daniel Jacobson
16 Biological Parallel Frequent Subnetwork Mining  Blake Lohn-Wiley, Piet Jones, Debbie Weighill and Dan Jacobson
17 Steady State Calibration for Diesel Engines using General Purpose GPU enabled CFD Tools  Ronald O. Grover, Jr., Ramachandra Diwakar, Jian Gao, Venkatesh Gopalakrishnan, Wael Elwasif, Charles Finney, K. Dean Edwards, Russell Whitesides
18 Integration of Genetic Architecture and Physiological Models to Understand and Predict Biological Outcomes  Sandra Truong, Ryan McCormick, Manesh Shah, Ashley Cliff, Deborah Weighill, Piet Jones, Jonathon Romero, Philip Hyatt, Stephen DiFazio, Wellington Muchero, Jay Chen, Gerald Tuskan, Daniel Jacobson
19 Reverse Engineering Genetic Networks Underlying Complex Traits  Ryan McCormick, Sandra Truong, Manesh Shah, Jonathon Romero, Deborah Weighill, Ashley Cliff, Piet Jones, Philip Hyatt, Stephen DiFazio, Wellington Muchero, Jay Chen, Gerald Tuskan, Daniel Jacobson
20 Leveraging the SPEC benchmark suites to measure and compare performance of HPC systems  Verónica G. Vergara Larrea and Oscar Hernandez
21 Molecular Dynamics Simulations for Changing HPC Architectures: Studies in Portability  Ada Sedova and Arnold Tharrington
22 Modeling Partial Fuel Stratification in a Homogeneous Charge Compression Ignition Engine using General Purpose Graphical Processing Unit (GPGPU) enabled CFD Tools Ronald O. Grover, Jr., Seunghwan Keum, Wael Elwasif, Charles Finney, K. Dean Edwards, and Russell Whitesides
23 Benchmarking for Microsecond Molecular Dynamics Simulations of HIV-1 Envelope Glyoproteins  Katie Farney, Reda Rawi, Peter D. Kwong, and Gwo-Yu Chuang
24 Cloud-resolving Climate Modeling of the Earth’s Water Cycle  Mark Taylor, David Randall, Philip Jones, David C. Bader, Matthew Norman, L. Ruby Leung, and Jayesh Krishna
25 Phonon Dynamics and First Principles Calculations: Leveraging Big Data to Gain New Insights into Material Properties  Jennifer L. Niedziela, Dipanshu Bansal, Chen W. Li, Jiawang Hong, Rick Archibald, Eric Lingerfelt, Yawei Hui, Feng Bao, and Olivier Delaire
26 GPU Acceleration of DNS Code for Turbulent Mixing at High Schmidt Number Using OpenMP 4.5 P. Clay, D. Buaria, P. K. Yeung