Guido Guarnieri

The role of medium size facilities in the HPC ecosystem: the case of the new CRESCO4 cluster integrated in the ENEAGRID infrastructure

Medium size HPC clusters play an important role in the HPC landscape in that they provide both the training environment for system scalability and a flexible production field for a large class of numerical problems. In this poster we present CRESCO4, the latest medium size HPC cluster purchased by ENEA, in operation since few months. CRESCO4 is part of a family of HPC systems, all integrated within ENEAGRID, a large infrastructure for cloud computing, which includes all the computational facilities installed at several ENEA sites in Italy.

3D modeling and remote rendering technique of a high definition cultural heritage artefact

Abstract Recent improvements in 3D laser scanning technology allow to reliably and accurately digitize the external shape of many physical objects with high definition and accuracy. Moreover the resulting 3D models can be used for digital documentation as well as to perform different analysis such as measurements, conservation monitoring, feature extractions and possibly virtual restoration. In recent years, the number of range scanners has been growing rapidly and surface reconstruction algorithms have been developing by the open-source community. This diffusion among cultural heritage institutions gives the scientific society a wide range of 3D hardware capturing devices and software solutions. Many researchers, however, do not have access to scanning facilities or dense polygonal models. In this paper is presented the whole pipeline from the creation of a high resolution 3D model of an ‘Acquasantiera’ to its Remote Rendering on the world wide web without any loss of details or accuracy.

SAMPL6 host–guest blind predictions using a non equilibrium alchemical approach

In this paper, we compute, by means of a non equilibrium alchemical technique, called fast switching double annihilation methods (FSDAM), the absolute standard dissociation free energies of the the octa acids host–guest systems in the SAMPL6 challenge initiative. FSDAM is based on the production of canonical configurations of the bound and unbound states via enhanced sampling and on the subsequent generation of hundreds of fast non-equilibrium ligand annihilation trajectories. The annihilation free energies of the ligand when bound to the receptor and in bulk solvent are obtained from the collection of work values using an estimate based on the Crooks theorem for driven non equilibrium processes. The FSDAM blind prediction, relying on the normality assumption for the annihilation work distributions, ranked fairly well among the submitted blind predictions that were not adjusted with a linear corrections obtained from retrospective data on similar host guest systems. Improved results for FSDAM can be obtained by post-processing the work data assuming mixtures of normal components.

A Collaborative Environment for Web Crawling and Web Data Analysis in ENEAGRID.

In this document we provide an overview on the development and the integration in ENEAGRID of some tools able to download data from Web (Web Crawling), manage and display a large amount of data (Big Data), and extract from data relevant hidden information (Data Mining). We collected all these instruments inside the so called Web Crawling Project. Further, the corresponding environment, called Virtual Laboratory, is able to offer the possibility to use all these integrated tools remotely and by a simple graphical interface. A detailed description of the developed web application will be illustrated. Finally, some experimental results on the behaviour of the Web Crawling tool will be reported.