Global-view coefficients: a data management solution for parallel quantum Monte Carlo applications: A DATA MANAGEMENT SOLUTION FOR QMC APPLICATIONS
[2];
- Department of Computer Science and Engineering, The Ohio State University, Columbus OH USA
- Mathematics and Computer Science Division, Argonne National Laboratory, Lemont IL USA
- Argonne Leadership Computing Facility, Argonne National Laboratory, Lemont IL USA
- Materials Science and Technology and Computational Chemistry and Materials Division, Oak Ridge National Laboratory, Oak Ridge TN USA
- Deptartment of Physics, North Carolina State University, Raleigh NC USA
- Deptartment of Physics, University of Illinois at Urbana-Champaign, Champaign IL USA
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 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:
- Argonne National Laboratory (ANL), Argonne, IL (United States)
- Sponsoring Organization:
- National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES)
- DOE Contract Number:
- AC02-06CH11357
- OSTI ID:
- 1372691
- Journal Information:
- Concurrency and Computation. Practice and Experience, Vol. 28, Issue 13; ISSN 1532-0626
- Publisher:
- Wiley
- Country of Publication:
- United States
- Language:
- English
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