Distributed implementation of the adaptive kinetic Monte Carlo method
نویسندگان
چکیده
The program EON2 is a distributed implementation of the adaptive kinetic Monte Carlo method for long time scale simulations of tomistic systems. The method is based on the transition state theory approach within the harmonic approximation and the key step s the identification of relevant saddle points on the potential energy rim surrounding the energy minimum corresponding to a state f the system. The saddle point searches are carried out in a distributed fashion starting with random initial displacements of the toms in regions where atoms have less than optimal coordination. The main priorities of this implementation have been to (1) make he code transparent, (2) decouple the master and slaves, and (3) have a well defined interface to the energy and force evaluation. he computationally intensive parts are implemented in C++, whereas the less compute intensive server-side software is written n Python. The platform for distributed computing is BOINC. A simulation of the annealing of a twist and tilt grain boundary in a opper crystal is described as an example application. 2009 IMACS. Published by Elsevier B.V. All rights reserved.
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ورودعنوان ژورنال:
- Mathematics and Computers in Simulation
دوره 80 شماره
صفحات -
تاریخ انتشار 2010