High-level Support

Material Sciences

In Physics, Chemistry and Material Sciences, we are committed to supporting the users community in a wide range of applications, going from classical Molecular Dynamics to Electronic Structure Theory and Quantum Monte Carlo. We have an active role in EU funded Center of Excellence (MaX, TREX), in the PNRR initiative ECOSISTER, and in other bilateral initiatives, we provide application support to improve the exploitation of the last generation of EuroHPC supercomputers. Within MaX, we contributed to the optimization of the Many-Body code Yambo. In partnership with SISSA, we contribute to the development and optimization of QuantumESPRESSO, a suite of DFT codes. In collaboration with EPFL, we support the Materials Cloud initiative, hosting a mirror of its website. We are part of the CECAM IT-SIMUL node, and with the University of Bologna, we are part of the CECAM Board.

Astrophysics

Large-scale simulations have become indispensable tools across various areas of physics. CINECA plays a pivotal role as a member of the newly EU-funded project SPACE-COE (Scalable Parallel Astrophysical Codes for Exascale Center of Excellence). Within this initiative, CINECA offers invaluable assistance to scientific codes such as Pluto, OpenGadget, and iPIC3D, ensuring their readiness for upcoming cutting-edge hardware platforms. Furthermore, CINECA has consistently taken a leading role in assisting physicists in optimizing and offloading their codes. An exemplary success story from CINECA’s hackathon efforts involves the support provided for the ECsim code, a space physics application developed in partnership with KU Leuven (Belgium), Bochum University (Germany), and Lancaster University. An agreement between CINECA and INAF allows INAF researchers to exploit HPC resources, both computational hours and data storage, on CINECA facilities.

Earth sciences

In the field of Earth Science, we are supporting the national and international community. We are committed to code porting activities (DE360), software engineering (ChEESE-2P) and as service providers activities (DT-GEO, Geo-INQUIRE, EDITO-Model Lab) with emphasis on EuroHPC pre-exascale hardware (Leonardo) devoted software solutions.

Biochemistry and Drug Design

The use of computer-aided drug design (CADD), i.e. using in silico methods, to accelerate drug development is increasingly widespread, and HPC plays an important role. CINECA’s flagship computer, Leonardo, is ideally suited for computational drug design.

In particular, we have programs such as GROMACS, NAMD and Amber, which are highly suited to the GPU infrastructure of Leonardo. It is now possible to reach microsecond molecular dynamics (MD) simulations in just a few days, and for GROMACS, for example, jobs can be launched with up to 4 GPU accelerated simulations per node, thus allowing high throughput MD.

The Ligate project, funded by the European Union, aims to construct an HPC architecture-dependent drug design pipeline to combat current diseases or be ready for new pandemics. In addition to these projects, CINECA has had an important collaboration with Dompe’ pharmaceuticals for many years in the co-design of the Ligen drug screening platform and the use of HPC for drug discovery.

Neurosciences

In Neuroscience, we support the national and European communities to optimize workflows as services on HPC and Cloud systems. We are committed to co-designing and providing secure data management services and supporting the code porting activities on exascale systems. We actively participated in EU-funded projects HBP-SGA3 and Fenix/ICEI. We are involved in the PNRR initiative EBRAINS Italy Research and the EBRAINS Italian National Node. Within HBP-SGA3 and Fenix/ICEI we contributed to deploying the EBRAINS platform. Within EBRAINS Italy Research and EBRAINS Italian National Node, we contribute to developing and deploying digital services through the EBRAINS platform. We are a member of EBRAINS Italian Community and an associated member of EBRAINS AISBL.