[LA-SiGMA-TESC] LA-SiGMA-TESC] Technologies for Extreme Scale Computing seminar on Thursday (4/23)

[Wei P Feinstein]

Hi all,

We will have the weekly TESC seminar this Thursday (4/23) at 12:00pm-1:00pm in 1034 Digital Media Center.

Dr. Jerome Baudry, an associate professor from University of Tennessee, Knoxville, will give a presentation.  The title of his talk is "Scaling up virtual docking on supercomputers: 'embarrassingly parallel' is just a view of the mind".  Dr. Baudry will present the MPI-based scaling of docking calculation on petaflop machines and the plan for future improvements.


ABSTRACT:
Virtual docking of small molecules in protein targets is a widely used approach in academic and industrial drug discovery and computational biology. The process itself is essentially "embarrassingly parallel", but scaling on leadership class of supercomputers (Kraken, Jaguar and now Titan) presents unique I/O issues.

Suggested article:
VinaMPI: Facilitating Multiple Receptor High-Throughput Virtual Docking on High Performance Computers S. Ellingson, J.C. Smith, and J. Baudry J. Comput. Chem. (2013) DOI: 10.1002/jcc.23367

PIZZA AND DRINK WILL BE PROVIDED.
Presentation time: 12:00PM~1:00PM CST
Location: 1034 Digital Media Center

The meeting will be shared through adobe connect at http://connect.lsu.edu/gpu/


Best,
Wei

Wei Feinstein, Ph.D.
High Performance Computing
Louisiana State University
E-mail: wfeinstein at lsu.edu
Office: 337 Frey Computing Services Center
Tel: 225-578-0582
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