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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)