Electronic Structure Calculation Methods on Accelerators workshop at Oak Ridge

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Transformative Discovery in Computational Nanoscience, Advanced Materials and Energy Research , February 5-8, 2012

JICS Auditorium, Building 5100
1 Bethel Valley Road
Oak Ridge, TN

Transformative discovery in computational nanoscience, advanced materials and energy research require breakthroughs in theoretical models, algorithms and software capable of using multicore chips and accelerator hardware such as graphics processor unit (GPU) or similar. 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. 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).

Purpose:

• Increased awareness of ongoing efforts in accelerator based electronic structure methods, its current status and recent algorithmic achievements.
• Initiating new collaborations  and related knowledge transfer and exchange of experience  in modeling  electronic structure with hardware accelerators  between scientists and  method developers.
• To highlight new algorithms and methods for hardware-accelerated electronic structure codes
• Direct on-site training to BigDFT code

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, North Carolina State University)
• Erik Deumens (ACES III, University of Florida)

Overview of agenda:

• Sunday, Feb. 5:
  - (evening) early registration and  reception at Knoxville Downtown Hilton Hotel Knoxville (Smoky B & C Room)
•  Monday, Feb. 6:
  - programming on hardware accelerators
  - poster session  (evening); a GPU card  C2075 will awarded  for best poster
•  Tuesday, Feb 7:
  - electronic structure applications
• Wednesday, Feb. 8:
  -  bigDFT hands on session

Download the full Agenda

All sessions except Sunday evening will  held in JICS building at ORNL.  A Sunday meeting (early registration and reception) will be held   in Knoxville  at  the Downtown Hilton Hotel. An ORNL  bus (free of charge) between  Hilton Hotel in Knoxville and  Oak Ridge National Laboratory will be provided for workshop attendees.

Locations and Transportation
Registration will be held at the Knoxville Downtown Hilton Hotel, and all other sessions will be held at JICS in Oak Ridge. Transportation will be provided from the Hilton to JICS. The bus will leave the Hilton at 7:45 am on Monday, Tuesday and Wednesday morning.
View a list of Local Restaurant’s and Visitor Information.

If you need further assistance or have any questions please email workshop organizers Jacek Jakowski or Alejandro Lopez-Bezanilla for further assistance.

More information at http://www.nics.tennessee.edu/feb-2012-accelerator-workshop

Tags: accelerated computing, algorithm, electronic structure, gpgpu, GPU, molecular modeling, workshop

Category: Training & Events