M100 ExaData: a data collection campaign on the CINECA's Marconi100 Tier-0 supercomputer.

Supercomputers are the most powerful computing machines available to society. They play a central role in economic, industrial, and societal development. While they are used by scientists, engineers, decision-makers, and data-analyst to computationally solve complex problems, supercomputers and their hosting datacenters are themselves complex power-hungry systems.

Exploiting Multi-Level Parallelism for Stitching Very Large Microscopy Images.

Due to the limited field of view of the microscopes, acquisitions of macroscopic specimens require many parallel image stacks to cover the whole volume of interest. Overlapping regions are introduced among stacks in order to make it possible automatic alignment by means of a 3D stitching tool. Since state-of-the-art microscopes coupled with chemical clearing procedures can generate 3D images whose size exceeds the Terabyte, parallelization is required to keep stitching time within acceptable limits.

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.