Journal
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 29, Issue 5, Pages 788-794Publisher
WILEY
DOI: 10.1002/jcc.20839
Keywords
replica exchange method; asynchronous communication; grid computing; melting curve; temperature equilibriation rate; processor utilization efficiency; hybrid Monte Carlo
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Funding
- NIGMS NIH HHS [GM30580, R01 GM030580-27, R01 GM030580] Funding Source: Medline
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An asynchronous implementation of the replica exchange method that addresses some of the limitations of conventional synchronous replica exchange implementations is presented. In asynchronous replica exchange pairs of processors initiate and perform temperature replica exchanges independently from the other processors, thereby removing the need for processor synchronization found in conventional synchronous implementations. Illustrative calculations on a molecular system are presented that show that asynchronous replica exchange, contrary to the synchronous implementation, is able to utilize at nearly top efficiency loosely coupled pools of processors with heterogeneous speeds, such as those found in computational grids and CPU scavenging environments. It is also shown that employing non-nearest-neighbor temperature exchanges, which are straightforward to implement within the asynchronous algorithm, can lead to faster temperature equilibration across processors. (c) 2007 Wiley Periodicals, Inc.
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