4.5k citations · 4.6k across the 11 of their papers we have counts for
12 papers
A User-oriented Portable, Reproducible, and Scalable Software Ecosystem
Alfio Lazzaro, Utz-Uwe Haus, Sandrine Charousset +1
It is normal for scientists to perform their research on a diverse set of hardware, ranging from laptops and workstations to supercomputers and cloud resources. The standard scenar…
Enabling Message Passing Interface Containers on the LUMI Supercomputer
Alfio Lazzaro
Containers represent a convenient way of packing applications with dependencies for easy user-level installation and productivity. When running on supercomputers, it becomes crucia…
Towards Electronic Structure-Based Ab-Initio Molecular Dynamics Simulations with Hundreds of Millions of Atoms
Robert Schade, Tobias Kenter, Hossam Elgabarty +8
We push the boundaries of electronic structure-based \textit{ab-initio} molecular dynamics (AIMD) beyond 100 million atoms. This scale is otherwise barely reachable with classical…
Optimising AI Training Deployments using Graph Compilers and Containers
Nina Mujkanovic, Karthee Sivalingam, Alfio Lazzaro
Artificial Intelligence (AI) applications based on Deep Neural Networks (DNN) or Deep Learning (DL) have become popular due to their success in solving problems likeimage analysis…
The CECAM Electronic Structure Library and the modular software development paradigm
Micael J. T. Oliveira, Nick Papior, Yann Pouillon +34
First-principles electronic structure calculations are very widely used thanks to the many successful software packages available. Their traditional coding paradigm is monolithic,…
CP2K: An Electronic Structure and Molecular Dynamics Software Package -- Quickstep: Efficient and Accurate Electronic Structure Calculations
Thomas D. Kühne, Marcella Iannuzzi, Mauro Del Ben +36
CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular and biological systems. It is…