A simple asynchronous replica-exchange implementation

被引：5

作者：

Bussi, Giovanni ^{[1
]}

机构：

[1] Univ Modena, Dipartimento Fis, CNR INFM, Ctr NanoStruct & BioSyst Surfaces, I-41100 Modena, Italy

来源：

NUOVO CIMENTO DELLA SOCIETA ITALIANA DI FISICA C-COLLOQUIA ON PHYSICS | 2009年 / 32卷 / 02期

关键词：

SYSTEMS;

D O I：

10.1393/ncc/i2009-10369-8

中图分类号：

学科分类号：

摘要：

We discuss the possibility of implementing asynchronous replica-exchange (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). 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.

引用

页码：61 / 65

页数：5

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