Electronic Structure Calculation Methods on Accelerators


Transformative discovery in computational nanoscience, advanced materials, and energy research requires breakthroughs in theoretical models, algorithms, and software capable of using multicore chips and accelerator hardware such as graphics processing units (GPUs) or similar devices.  This conference seeks to bring together computationally oriented scientists interested in using accelerator coprocessors in electronic structure theory. We will discuss recent advances, barriers, and perspectives in modeling electronic structure on accelerators.[1]

We expect talks from speakers representing industry (Nvidia, Intel, Cray, and PGI) end developers of several electronic structure packages (BigDFT, NWChem, Gamess, ACES III, TeraChem, QMC Pack, Quantum Espresso, Madness).

[1] NSF report of Advisory Committee for CyberInfrastructure Task Force on “Software for Science and Engineering,” March , 2011


  • To discuss difficulties in developing and using electronic structure methods on accelerators such as GPUs and Intel’s MICs
  • To establish multidisciplinary and interdisciplinary teams and research collaborations to overcome challenges in electronic structure on accelerators
  • To highlight new algorithms and methods for hardware-accelerated electronic structure codes
  • On-site training to BigDFT code

You can read more about this workshop here.

BigDFT Tutorial:

This workshop will include a science session and a hands-on training session for the GPU-based BigDFT program. BigDFT is a free software code implementation for full electronic structure calculation with a formalism based on Daubechies wavelets in hybrid parallel architectures with graphics processing units (GPUs). Daubechies wavelets formalism has proven useful in benefitting from hardware accelerators and its implementation on BigDFT was awarded the 2009 French Bull-Fourier prize.

Poster Session

There will be a poster session on Monday night. Poster should present any HPC and electronic structure related work, such as:  (a) application of electronic structure, or (b) effort of code porting to hardware accelerator, or (c) new methods and algorithms being developed.  We want to learn about your work!

There will be a prize given out for the best poster. Nvidia has donated a Tesla Card C2075 which will be awarded to the Best Poster Winner. Details of this prize can be found here.

Financial Support:

This is a joint workshop between ORNL’s and the University of Tennessee’s Joint Institute for Computational Sciences and is in part supported by EPSCoR’s Cyberinfrastructure RII “A Desktop to TeraGrid Ecosystem” (NSF EPS-0919436) project.

[tab: Agenda]

Sunday, February 05, 2012

5:30‐8:30 p.m. Early Registration and Reception, Downtown Hilton HotelJack Wells

Monday, February 06, 2012

7:157:30 – 8:15 Bus  arrives  at Hilton, KnoxvilleBus travel from  Hilton Knoxville to ORNL Visitor Center
8:15 – 9:00 – Badging  (at Visitor Center)- Registration, Breakfast  (JICS hall)
9:00-9:05 Workshop opening
9:05‐9:35 Stan Tomov (UTK)Matrix Algebra on GPU and Multicore Architectures
9:35-10:20 John Levesque (Cray’s Center of Excellence)Programming for multi-Petaflop and Exaflop systems
10:20-11:05 Cliff Woolley (Nvidia)Molecular Dynamics and Quantum Chemistry on Graphics Processing Units
11:05‐11:15 Coffee Break
11:15‐12:00 Dave Norton (PGI)Porting codes to accelerators using The Portland Group compilers and tools
12:00-12:45 Jean-Charles Vasnier (CAPS)HMPP Methodology and Tools for Porting Legacy Code to Manycore
12:45‐2:00 Working lunch  -Jack Wells (ORNL)Titan: ORNL’s next step in leadership computing
2:00‐2:45 Oscar Hernandez (ORNL; OpenACC)Introduction to OpenAcc standard
2:45-3:30 James Jeffers (Intel)An Overview of Intel® Many Integrated Core (Intel® MIC) Architecture
3:30-4:00 Glenn Brook (NICS)  Early Application Experiences with the Intel® MIC Architecture
4:00 Adjourn
4:10-4:40 Tour of Oak  Ridge Leadership Computing Facility (OLCF)Bobby Whitten
5:00 – 7:00 Poster Session and Dinner
7:15-8:00 Travel by bus from ORNL to Hilton Hotel Knoxville

Tuesday, February 7, 2012

7:307:45-8:30 Bus arrives at Hilton HotelBus travel from Knoxville to ORNL
8:30‐9:00 Breakfast and registration
9:00‐9:40 Thierry Deutch (CEA; BigDFT)BigDFT formalism. Ab initio simulation of large systems in complex environments: Daubechies wavelets for electronic structure calculations
9:40-10:20 Luigi Gienovese (CEA; BigDFT)BigDFT implementation. Wavelet-Based DFT calculations on Massively Parallel Hybrid Architectures
10:20‐10:30 Coffee break
10:30-11:10 Theresa Windus (Ames NL & Iowa State U. ;  GAMESS, NWCHem) To write or rewrite
11:10-11:50 Sriram Krishnamorthy (PNNL;  NWChem)NWChem:Optimizing Tensor Contraction Expressions for Hybrid CPU-GPU Execution
11:50-12:30  Jeff Hammond  (ANL; NWChem)Programming models for quantum many-body methods on multicore and manycore processors
12:30‐1:30 Working
Lunch –

1:30-2:10 Jeongnim Kim (ORNL; QMCPACK)Accelerating quantum Monte Carlo for the electronic structure calculations
2:10-2:50 Marco Buongiorno-Nardelli (U. of North Texas; Quantum Espresso)GPU computing in electronic-structure calculations: accelerating quantum-ESPRESSO and WanT on hybrid architectures.
2:50-3:30 William Brouwer (Penn State; FLAPW, Wien2k)Linear Algebra Subroutines for Heterogeneous Environments
3:30-3:40 Coffee break
3:40-4:20 Erik Deumens (U. of Florida, Quantum Theory Project; ACESS III)Architecture for using large numbers of GPUs in ACES III
4:20-5:00 Nathan Luehr (Stanford University; TeraChem)GPU Accelerated Quantum Chemistry with TeraChem: Turning Hardware Constraints into Performance Advantages
5:005:15 -6:00 AdjournTravel  by bus from  ORNL to Hilton Hotel Knoxville

Wednesday, February 8, 2012

7:307:45-8:30 Bus arrives at Hilton HotelBus travel from Knoxville to ORNL
8:30‐9:00  Breakfast and registration
9:00-9:30 Phillip Roth (ORNL)Overview of Keeneland project
9:30-9:50 Kevin Sharkey  (NICS)Hands on Keeneland:  user and programming environment.
9:50-10:30 Presentation:From Wavelet Theory to the BigDFT project
10:30-10:35 Coffee break
10:35-11:15 Presentation:
BigDFT code structure. User and Developer’s viewpoints
11:15-12:25 Hands on: Basic BigDFT runs (Ground State, basis set convergence properties...)
12:25-1:10 Working lunch -Hand-on session continued
1:10-1:55 Presentation:BigDFT approach to High Performance Computing
1:55-2:00 Coffee break
2:00-3:00 Hands on:Multilevel parallelisation: combining MPI & OpenMP
3:00-4:00 Hands on:Exploitation of GPU resources with BigDFT code
4:004:15-5:00 AdjournTravel by bus from ORNL to Hilton Hotel Knoxville

Some Speakers:

Please let us know if you would like to give a contributing talk at this workshop.  Contact Jacek Jakowski or Alejandro Lopez-Bezanilla (

Please note the following:

    • Sunday meeting (reception and early registration) will be held in Knoxville at the Downtown Hilton Hotel, Knoxville, TN, in Smoky Room B and C.
    • Monday, Tuesday, and Wednesday meetings and poster session will be held at Oak Ridge National Laboratory, Oak Ridge, TN
    • An ORNL bus will be provided for transporting participants to/from ORNL every morning and evening.

Bus Schedule:

Monday, 2/6

  • 7:15 A Arrive at Downtown Hilton/7:30 A Depart for ORNL – Drop at Visitor’s Center for badging and I assume attendees will then walk to JICS lecture hall.
  • 7:00 P – meeting adjourns (please provide driver’s cell phone number so that we can get in touch if needed earlier) – Depart 7:15 P for Downtown Hilton

Tuesday, 2/7

  • 7:30 A  Arrive at Downtown Hilton/7:45 A Depart for ORNL/JICS
  • 5:00 P – meeting adjourns – Depart 5:15 for Downtown Hilton

Wednesday, 2/8

  • 7:30 A  Arrive at Downtown Hilton/7:45 A Depart for ORNL/JICS
  • 4:00 P – meeting adjourns – Depart 4:15 for Downtown Hilton
[tab: Travel Information]

Please note the following:

  • Sunday meeting (reception and early registration) will be held in Knoxville at the Downtown Hilton Hotel, Knoxville, TN, in Smoky Room B and C.
  • Monday, Tuesday, and Wednesday meetings and poster session will be held at Oak Ridge National Laboratory, Oak Ridge, TN
  • An ORNL bus will be provided for pick up the hotel to ORNL every morning and evening for our participants
  • Here are a few of Knoxville’s area attractions, restaurants, and museums to enjoy which are in the downtown area near the hotel.
  • Local Restaurant and Visitor Information:

Lodging Information:

The Electronic Structure Calculation Methods on Accelerators Meeting will be held at:

Hilton Knoxville Hotel
501 West Church Avenue
Knoxville, TN  37902
Tel:  +1 (865) 523-2300
Fax:  +1 (865) 546-1716

A block of 20 rooms is being held under code name, “ESCM.”

The cost of the rooms are $86.00 (GSA rate).

Reservation Method:

Individual Reservations must be make by:  Sunday, January 22, 2012.  Once the cut off date has passed, all unreserved guestrooms will be released from the block.    Reservations will be by:  Individual Call-In.  Please contact the Hotel Direct at 865-251-2578 or Toll Free 1-800-445-8667.  Please use the group code of ESCM when making your reservation. A credit card number or 1 nights advanced deposit will be required to secure a room out of this block.  Cancellations or length-of-stay reductions within 72 hours will result in the charge of one night’s room and tax, to be charged to the individual.  Any guest wishing to depart earlier than the original reservation departure date, or arrive later than the original reservation arrival date, will incur a penalty of one night’s room and tax, also the responsibility of the individual.  **Please keep in mind that nay debit cards presented for a payment guarantee will be autorized for the full amount.  An authorization will hold funds from your account.

Check-in and Check-out Times:

The Hotel’s check-in time is 3:00 p.m.  The Hotel’s check-out time is 12 Noon.  Any departure after this time is subject to additional charges.

Early Departure Fee:

In the event that a guest who has reserved a room within the block checks out prior to the guest’s reserved checkout date, an early departure fee of $86.00 will be charged to that guest’s individual account.  The hotel will deduct any such fees that are collected from any amount you many owe as  sleeping room attrition.

Parking Information:

Complimentary self parking to overnight guests (one car per guest room, and is based on availability).  The Hilton Knoxvilles offers 24-hour valet parking for registered guests.  Please note that parking rates are currently $15.00 per day for valet, and $12.00 per day for self-parking, and subject to change without notice.

Directions to Hotel:

Parking and Directions to Oak Ridge National Laboratory:

[tab: Contact Information]

Conference Organizers:
Robert  Harrison (JICS/UTK)

Jacek Jakowski (NICS, email:

Alejandro Lopez- Bezania (ORNL,

Jack Wells (ORNL)

For information regarding this website and this meeting, please contact Sherry Hempfling (

[tab: Abstracts] Please download the attached abstracts:
Structure Calculation1_Agenda-6.pdf


Feb 06 2012 - Feb 08 2012


JICS Auditorium, Building 5100
1 Bethel Valley Roak


Robert Whitten
(865) 241-1196
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