Electronic Structure Calculation Methods on Accelerators

Introduction

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

Purpose:

• 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.

Some Speakers:

• Cliff Woolley (NVidia)
• Jim Jeffers (Intel)
• Dave Norton (PGI)
• Oscar Hernandez (OpenACC, ORNL)
• Teresa Windus (Gamess/NWChem, Iowa State University)
• Robert Harrison (Madness/NWChem, JICS)
• Sriram Krishnamorthy (NWChem, PNNL)
• Nathan Luehr (TeraChem, Stanford University)
• Luigi Genovese (BigDFT, CEA, France)
• Thierry Deutch (BigDFT, CEA, France)
• Marco Buongiorno-Nardelli (Quantum Espresso, University of North Texas)
• Erik Deumens (ACES III, University of Florida)

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

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

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:  https://nics.tennessee.edu/themes/foliage/workshops/epscor2011/Restaurant-info-oct-6.pdf

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:

https://www1.hilton.com/en_US/hi/hotel/KNXKHHF/index.do

Parking and Directions to Oak Ridge National Laboratory:

https://www.ornl.gov/ornlhome/ornl_maps.shtml

Conference Organizers:
Robert  Harrison (JICS/UTK)

Jacek Jakowski (NICS, email: [email protected])

Alejandro Lopez- Bezania (ORNL, email:[email protected])

Jack Wells (ORNL)

For information regarding this website and this meeting, please contact Sherry Hempfling ([email protected]).

https://www.nics.tennessee.edu/files/workshops/acceleratorsFeb2012/Electronic
Structure Calculation1_Agenda-6.pdf