Asynchronous replica exchange for molecular simulations

Emilio Gallicchio, Ronald M. Levy, Manish Parashar
2008 Journal of Computational Chemistry  
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
more » ... 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.
doi:10.1002/jcc.20839 pmid:17876761 pmcid:PMC2977925 fatcat:otdkanawnjb55isks7e3gahs6y