A simple asynchronous replica-exchange implementation

Bussi, Giovanni (2009) A simple asynchronous replica-exchange implementation. Il nuovo cimento C, 32 (2). pp. 61-65. ISSN 1826-9885

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We discuss the possibility of implementing asynchronous replicaexchange (or parallel tempering) molecular dynamics. In our scheme, the Exchange attempts are driven by asynchronous messages sent by one of the computing nodes, so that different replicas are allowed to perform a different number of time steps between subsequent attempts. The implementation is simple and based on the message-passing interface (MPI). We illustrate the advantages of our scheme with respect to the standard synchronous algorithm and we benchmark it for a model Lennard-Jones liquid on an IBM-LS21 blade center cluster.

Item Type: Article
Uncontrolled Keywords: Computer science and technology ; Computational methods in statistical physics and nonlinear dynamics ; Computational techniques; simulations
Subjects: 500 Scienze naturali e Matematica > 530 Fisica
Depositing User: Marina Spanti
Date Deposited: 25 Mar 2020 09:50
Last Modified: 25 Mar 2020 09:50
URI: http://eprints.bice.rm.cnr.it/id/eprint/16497

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