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SCHEDULE: NOV 16-21, 2014
When viewing the Technical Program schedule, on the far righthand side is a column labeled "PLANNER." Use this planner to build your own schedule. Once you select an event and want to add it to your personal schedule, just click on the calendar icon of your choice (outlook calendar, ical calendar or google calendar) and that event will be stored there. As you select events in this manner, you will have your own schedule to guide you through the week.
Optimized Scheduling Strategies for Hybrid Density Functional Theory Electronic Structure Calculations
SESSION: Quantum Simulations in Materials and Chemistry
EVENT TYPE: Papers
TIME: 4:30PM - 5:00PM
SESSION CHAIR: Jack Wells
AUTHOR(S):William DF Dawson, Francois Gygi
ROOM:388-89-90
ABSTRACT:
Hybrid Density Functional Theory (DFT) has recently gained popularity as an accurate model of electronic interactions in chemistry and materials science applications. The most computationally expensive part of hybrid DFT simulations is the calculation of exchange integrals between pairs of electrons. We present strategies to achieve improved load balancing and scalability for the parallel computation of these integrals. First, we develop a cost model for the calculation, and utilize random search algorithms to optimize the data distribution and calculation schedule. Second, we further improve performance using partial data-replication to increase data availability across cores. We demonstrate these improvements using an implementation in the Qbox Density Functional Theory code on the Mira BlueGene/Q computer at Argonne National Laboratory. We perform calculations in the range of 8k to 128k cores on two representative simulation samples from materials science and chemistry applications: liquid water and a metal-water interface.
Chair/Author Details:
Jack Wells (Chair) - Oak Ridge National Laboratory
William DF Dawson - University of California, Davis
Francois Gygi - University of California, Davis
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