Global-View Coefficients: A Data Management Solution for Parallel Quantum Monte Carlo Applications

Conference · Tue Jan 01 00:00:00 EST 2013

OSTI ID:1126965

Niu, Qingpeng ^[1]; Dinan, James ^[2]

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1. Ohio State University
2. Argonne National Laboratory (ANL)

Quantum Monte Carlo (QMC) applications perform simulation with respect to an initial state of the quantum mechanical system, which is often captured by using a cubic B-spline basis. This representation is stored as a read-only table of coefficients, and accesses to the table are generated at random as part of the Monte Carlo simulation. Current QMC applications, such as QWalk and QMCPACK, replicate this table at every process or node, which limits scalability because increasing the number of processors does not enable larger systems to be run. We present a partitioned global address space (PGAS) approach to transparently managing this data using Global Arrays in a manner that allows the memory of multiple nodes to be aggregated. We develop an automated data management system that significantly reduces communication overheads, enabling new capabilities for QMC codes. Experimental results with QWalk and QMCPACK demonstrate the effectiveness of the data management system.

• Research Organization: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
• Sponsoring Organization: USDOE Laboratory Directed Research and Development (LDRD) Program
• DOE Contract Number: DE-AC05-00OR22725
• OSTI ID: 1126965
• Resource Relation: Conference: Productive Programming Models for Exascale, Portland, OR, USA, 20120814, 20120814
• Country of Publication: United States
• Language: English