Regensburg 2013 – wissenschaftliches Programm

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TT: Fachverband Tiefe Temperaturen

TT 57: Focused Session: Frontiers of Electronic Structure Theory 6 (jointly with HL and O)

TT 57.4: Vortrag

Donnerstag, 14. März 2013, 11:30–11:45, H36

Automated system for massive sets of first-principles calculations — •Atsushi Togo and Isao Tanaka — Department of Materials Science and Engineering, Kyoto University, Yoshida-honmachi, Sakyo-ku, Kyoto, Japan

Large systematic sets of first principles calculations can provide information that cannot be obtained merely by a single calculation. Computation of phonon, cluster expansion, and data mining are typical examples that require massive sets of calculations. If each of single calculation is independent to the others, it is trivial to handle massive calculations consecutively. However it is annoying if a calculation has to wait for the previous calculations to finish. We have been developing an automated system. This system is composed of an automation algorithm and interfaces for a first-principles calculation code (VASP) and a batch-queuing system (grid engine). Small tools are prepared to handle crystal symmetry and dynamical properties. As an application, an algorithm for crystal structure search is implemented. The automation algorithm is as follows. We define 'task'. A task is made of 'task elements', where each task element is designed to be also a task. A task may be composed of a series of task elements. In this case, each task element waits for the previous task element to finish. A task may be composed of task elements that are mutually independent. In this case, all task elements are distributed into computers at the same time. By describing each kind of task in a similar manner, a task is easily built into the other task as a task element.