SCHEDULE: NOV 12-18, 2011

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ENTIRE WEEK SATURDAY SUNDAY MONDAY TUESDAY WEDNESDAY THURSDAY FRIDAY

A Global Address Space Approach to Data Management for Quantum Monte Carlo Simulation of van der Waals systems

SESSION: Research Poster Reception

EVENT TYPE: ACM Student Research Competition Poster, Poster, Electronic Poster

TIME: 5:15PM - 7:00PM

SESSION CHAIR: Bernd Mohr

AUTHOR(S):Anouar Benali, James Dinan, Jeff R. Hammond, Nichols A. Romero, O. A. von Lilienfeld, Qingpeng Niu, J. McMinis, L. Shulenburger, Jeongnim Kim, P. Sadayappan, Sravya Tirukkovalur

ROOM:WSCC North Galleria 2nd/3rd Floors

ABSTRACT:
Quantum Monte Carlo (QMC) simulations are among the most accurate ab initio methods describing the many-particle systems properties. Computations perform accesses to an ensemble data structure describing the system quantum state. The ensemble data grows rapidly with the system size and desired resolution. For leadership-scale simulations, this structure requires more space than is provided within current and future compute nodes. Global Arrays provides a global address space programming model that allows the aggregation of the memory of several nodes, providing the space needed to increase the capabilities of QMC. We have extended the QMCPack package with an automated layer for managing ensemble data that is built on top of GA. Using this system, we have performed simulations of van der Waals systems. We present these results and use this simulation to characterize the performance of our data management layer and evaluate the effectiveness of several techniques for managing communication overhead.

Chair/Author Details:

Bernd Mohr (Chair) - Juelich Supercomputing Centre

Anouar Benali - Argonne National Laboratory

James Dinan - Argonne National Laboratory

Jeff R. Hammond - Argonne National Laboratory

Nichols A. Romero - Argonne National Laboratory

O. A. von Lilienfeld - Argonne National Laboratory

Qingpeng Niu - Ohio State University

J. McMinis - National Center for Supercomputing Applications (UIUC)

L. Shulenburger - Sandia National Laboratories

Jeongnim Kim - National Center for supercomputing Applications (UIUC)

P. Sadayappan - Ohio State University