1 Introduction

The overall objective of E-CAM is to create, develop and sustain a European infrastructure for computational science applied to simulation and modelling of materials and of biological processes of industrial and societal interest.

To achieve its objective, E-CAM uses the following complementary instruments:

1. development, testing and dissemination of modular software targeted at end-user needs;

2. tuning those codes to run on HPC, through application co-design and the provision of HPC oriented libraries and services;

3. advanced training of current and future academic and industrial researchers in this area;

4. multidisciplinary, coordinated, top level discussions to support industrial end-users (both large multinationals and SMEs) in their use of simulation and modelling.

Our approach is focused on four scientific areas, critical for high-performance simulations relevant to key societal and industrial challenges, ranging from the design of new materials and drugs to energy research. These are:

• classical molecular dynamics

• electronic structure calculations

• quantum dynamics

• meso- and multiscale modelling.

E-CAM develops new scientific ideas and transfers them to algorithm development, optimisation, and parallelization in these four respective areas, and delivers the related training.

E-CAM is built around the scientific community of CECAM, and it also involves the computational and hardware expertise of PRACE. E-CAM is coordinated by CECAM HQ at EPFL, and is a partnership of 14 CECAM Nodes, 4 PRACE centres and one Centre for Industrial Computing (Hartree Centre). Figure 1 is a map of the E-CAM consortium, showing both its European reach and the strong ties to the CECAM network.

CSC

FI

ICHEC IRL UK-DARESBURY

UK-JCMAXWELL NL

DE-MMS DE-JUELICH

FR-MOSER

FR-RA DE-SMSM

HQ

IT-SISSA

IT-SNS AT

IT-SIMULFigure 1: Map of the E-CAM partners and the connection to CECAM.

ES

E-CAM received funding from the EU between October 2015 and March 2021. In the next sections we summarise the highlights of the E-CAM project during that period, and provide an overview of the results achieved within each WP.