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PRACE Spring School 2016 and E-CAM Tutorial on Molecular and Atomic Modelling

May 16, 2016 - May 21, 2016

The PRACE Spring School 2016 and E-CAM Tutorial on Molecular and Atomic Modelling will take place on 16-21 May 2016 at University College Dublin, Dublin, Ireland. It is aimed at researchers who wish to gain a better understanding of methodologies and best practices in exploiting molecular and atomic modelling applications on HPC systems. The school is jointly organised and funded by PRACE and the Horizon 2020 E-CAM project, an e-infrastructure for software, training and consultancy in simulation and modelling. The local organisers are the Irish Centre for High-End Computing (ICHEC) and CECAM-IRL (the Irish node of CECAM and partner in E-CAM).

The programme will contain a mixture of scientific talks (HPC challenges in the field), sessions on HPC skills (parallel programming, numerical libraries) as well as application-oriented sessions with a large emphasis on hands-on practical exercises (e.g. classic molecular dynamics packages such as DL_POLY and Gromacs, electronic structure calculation packages such as CP2K and Quantum Espresso, covering example calculations, scalability and performance considerations, suggestions for development such as implementing custom functions and the Python-based Atomic Simulation Environment)

Participation at the school is free of charge (not including travel and accommodation; see school’s web site for discounted hotel rates). All lectures and training sessions will be conducted in English. For the hands-on sessions, participants are expected to bring their own laptops. We also ask that each participant prepare a 2-3 slide presentation of their research for the electronic poster session on Day 2.

The registration deadline is Friday 15th April 2016. For specific enquiries, please contact Simon Wong at simon.wong@ichec.ie

For more information and to register for the school, please visit:

Participants are expected to have some experience with Linux systems and programming in C/C++/Fortran. The overview of parallel programming (OpenMP, MPI) on Day 1 and 2 only serve as a fast-paced introduction or re-cap of the main concepts (key to understanding parallel codes and performance); it is not a full course on OpenMP and MPI for beginners. Participants are also expected to be familiar with either classical molecular dynamics and/or Density Functional Theory to fully benefit from the course.


May 16, 2016
May 21, 2016
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Simon Wong


O’Brien Centre for Science, UCD
Dublin 4, Ireland
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