Manager-worker-based model for the parallelization of Quantum Monte Carlo on heterogeneous and homogeneous networks.
- California Institute of Technology, Pasadena, CA
- - California Institute of Technology, Pasadena, CA
A manager-worker-based parallelization algorithm for Quantum Monte Carlo (QMC-MW) is presented and compared with the pure iterative parallelization algorithm, which is in common use. The new manager-worker algorithm performs automatic load balancing, allowing it to perform near the theoretical maximal speed even on heterogeneous parallel computers. Furthermore, the new algorithm performs as well as the pure iterative algorithm on homogeneous parallel computers. When combined with the dynamic distributable decorrelation algorithm (DDDA) [Feldmann et al., J Comput Chem 28, 2309 (2007)], the new manager-worker algorithm allows QMC calculations to be terminated at a prespecified level of convergence rather than upon a prespecified number of steps (the common practice). This allows a guaranteed level of precision at the least cost. Additionally, we show (by both analytic derivation and experimental verification) that standard QMC implementations are not perfectly parallel as is often claimed.
- Research Organization:
- Sandia National Laboratories (SNL), Albuquerque, NM, and Livermore, CA (United States)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC04-94AL85000
- OSTI ID:
- 946564
- Report Number(s):
- SAND2007-6492J; TRN: US200903%%430
- Journal Information:
- Proposed for publication in the Journal of Computational Chemistry., Journal Name: Proposed for publication in the Journal of Computational Chemistry.
- Country of Publication:
- United States
- Language:
- English
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