SYSTEMS

Calculations for the Pico-Inside project have now started in earnest using the ASP (Application Service Provider) computing facility managed by Fujitsu Systems Europe. The Pico-Inside consortium from the future and emerging technology (FET) part of EC IST programme, brings together 13 academic institutes and industrial organisations across Europe that are leaders in nano-science. Over the next 3 years this project will explore atomic-scale technology that could lead to mathematical calculations being performed within a single molecule. Pico-Inside project coordinator is Prof Christian Joachim who leads the nano-science group (GNS) of the CEMES/CNRS based in Toulouse, France. Prof Joachim was recently awarded the Feynman Prize for Theory by the Foresight Nanotech Institute for developing theoretical tools and principles to allow the design of a wide variety of single molecular functional nanomachines. This work included the establishment of the elastic scattering quantum chemistry (ESQC) theory to explain tunnelling junctions between metal electrodes and molecules, from which the GNS developed the first intramolecular circuit simulator (N-ESQC) for a large molecule connected to N atomic scale electrodes. Most of the large parallel simulations to be run during the project will use this N-ESQC code. In addition to the scalable compute infrastructure, Fujitsu is also contributing its knowledge in processor design to the work-package on the architecture for mono-molecular electronics. This activity will draw upon expertise developed within Fujitsu laboratories during various nano-technology research projects. An integral part of the ASP infrastructure is the Fujitsu SynfiniWay software framework that provides a service-oriented interface to the remote compute and data servers. SynfiniWay completely virtualises a network of resources, from the desktop to remote servers and across any number of connections, so that the ASP compute servers are accessible from the users desktop with the same standard interface as for a local machine. For the Pico-Inside consortium SynfiniWay allows data to be easily and securely shared between the ASP centre and the individual sites. Moreover, by using the integrated SynfiniWay workflow tool to chain inter-dependent services, different stages of the calculation process can be synchronised between collaborating scientists. SynfiniWay is developed entirely in Java and runs on any compute platform – Windows, Unix or Linux. The SynfiniWay framework is accessible through a web browser interface or embedded within third-party desktops, as well as the standard customisable Java client. Customers today are deploying SynfiniWay for resource pooling between sites to increase global machine utilization, standardisation on a common service-oriented application interface to heterogeneous systems, and meta-scheduling of service-based workflows for optimized process turnaround.