| Purpose | Overview | Agenda | Register |
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February 5-8, 2012
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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.[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 GPU and Intel's MIC
- To establish multidisciplinary and interdisciplinary teams and research collaborations to overcome challenges in in electronic structure on accelerators
- To highlight new algorithms and methods for hardware accelerated electronic structure codes
- On-site training to BigDFT code
Overview
HPC Training Sessions on Feb 8, 2012:
This workshop will include a science session and a hands on training session for 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 graphic processing units (GPUs). Daubechies wavelets
formalism has proven useful to benefit from hardware accelerators and its implementation on BigDFT was awarded
with the 2009 French Bull-Fourier prize.
This is joint workshop between ORNL and University of Tennessee, Joint Insitute for Computational Sciences and is in part supported by
EPSCoR Cyberinfrastructure RII "A Desktop to TeraGrid Ecosystem" (NSF EPS-0919436)
project, and the Keeneland Computing Facility at the Georgia Institute of Technology, which is supported by the National Science Foundation under Contract OCI-0910735.
Registration is available at:
Accelerators Workshop Registration
A block of rooms at the Knoxville Downtown Hilton Hotel is available until January 20 at the special discounted rate ($86) under code name, "ESCM".
Workshop Organizers:
Robert Harrison (University of Tennessee), Jack Wells (ORNL) , Alejandro Lopez-Bezanilla (ORNL), and Jacek Jakowski (NICS)
If you have any question or comment please contact us and please let us know if you would like to give a contributing talk at this workshop. Contact person Jacek Jakowski, email: jjakowsk@utk.edu, or Alejandro Lopez-Bezania, email:lopezbezania@ornl.gov.
Agenda Download the full Agenda
| Feb 5 Sunday evening |
Knoxville | Early registration Reception in the Smoky B & C Room at the Knoxville Downtown Hilton Hotel | |
| Feb 6 Monday |
Oak Ridge | Programming on hardware accelerators | |
Monday evening |
Oak Ridge | Poster Session
Posters should present any HPC and electronic structure related work. Nvidia has donated a Tesla Card C2075 which will be awarded to the Best Poster Winner. Details of this prize can be found here. Posters should be portrait style (30" long and 20" wide). | |
| Feb 7 Tuesday |
Oak Ridge | Electronic structure applications | Feb 8 Wednesday |
Oak Ridge | bigDFT hands on session 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. |
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.
