CECAM Tutorials at JSC
Since 2010 Forschungszentrum Jülich is an integral part of the node structure of the Centre Européen de Calcul Atomique et Moléculaire, which consists of the central organization in Lausanne and by now of 18 nodes in Europe and Israel. Since then Jülich organizes workshops, tutorials and visiting programs on a regular basis. In 2013, four events were organized, consisting of two tutorials, one workshop and a visiting programme for students. The tutorials took place at Jülich Supercomputing Centre in September.
The first tutorial, Fast Methods for Long Range Interactions in Complex Particle Systems (www.fz-juelich.de/fcs-2013), September 9 to 13 focused on providing an overview of algorithms and methods for treating long range interactions in computer simulations of particle systems. During this school, the scalable library ScaFaCoS (www.scafacos.de), which was developed in a nationwide network project funded by the Federal Ministry of Education and Research, was used to illustrate examples. Participants were encouraged to bring their own simulation codes to include the ScaFaCoS functionality. About 17 participants from 9 countries attended this event to learn about modern methods to treat long-range Coulomb interactions and reduce the numerical complexity from O(N2) to O(N log(N)) or O(N). Important objectives of the lectures were the introduction of modern concepts to implement these methods on parallel computers and to learn about parallel algorithms. Lecturers from the Universities of Bielefeld, Chemnitz, Stuttgart, Wuppertal and Forschungszentrum Jülich presented state-of-the-art methods, algorithms and implementations for parallel computers of various approaches to tackle the long range interactions in many-particle systems.
The second international tutorial, Multiscale modelling methods for applications in materials science (www.fz-juelich.de/mmm-2013), was jointly organized by KIT Karlsruhe and Forschungszentrum Jülich. About 30 participants from 14 countries attended this event. 12 Lecturers from 8 countries gave lectures on research including a range of mutually coupled methodologies to overcome limitations induced by various length- and time-scales in the physical problem. The tutorial was closely related to the FP7 funded project MMM@HPC. It focused on the introduction of different methods, ranging from ab initio to coarse graining techniques. It also provided insight into modern workflow design and simulation tools. Various aspects from multiscale modeling, ranging from general overview over the field to more specific topics like coarse graining techniques or electronic properties of materials were introduced. Special focus was also given to introductions to community codes, used as parts in multiscale problems, like BigDFT, DFTB+, DL_POLY or Elmer. Furthermore, the middleware UNICORE was introduced as a basic part for designing workflows in complex simulation protocols. During the afternoon sessions, the participants could get first-hand experience with tools and application codes during practical programming lessons.
The other two CECAM events, i.e. the International Guest Student Programme and the workshop on Frontiers of computational biomolecular spectroscopy and mass spectrometry organized at Forschungszentrum Jülich are still ongoing and will be reported at a later stage.
• Godehard Sutmann