E-CAM Final Report
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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
UK-DARESBURY ICHEC
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E-CAM: 18 partners (COO: CECAM HQ, EPFL) FI
NL DE-MMS
UK-JCMAXWELL
DE-JUELICH
DE-SMSM
FR-MOSER
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HQ IT-SISSA FR-RA
IT-SNS
IT-SIMUL
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CECAM Node / E-CAM Partner
E-CAM Partner
Figure 1: Map of the E-CAM partners and the connection to CECAM. 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.
