The PRACE Spring School 2016 and E-CAM Tutorial on Molecular and Atomic Modelling will take place on 16-20 May 2016 at University College Dublin, Dublin, Ireland. The school 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 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)
This 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).
Participation at the school is free of charge (not including travel and accommodation). Tea/coffee/lunch and a social dinner will be provided at the event. 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 has been extended to Tuesday 3rd May 2016.
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 performance of simulation packages); 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.
| Monday 16th May | ||
| 09:30 - 09:50 | Welcome and opening | TBC |
| 09:50 - 10:30 | Introduction to parallel programming concepts | Michael Lysaght |
| 10:30 - 11:00 | BREAK | |
| 11:00 - 12:30 | OpenMP overview I (main concepts, parallel loops) | Alin Elena |
| 12:30 - 13:30 | LUNCH | |
| 13:30 - 15:00 | OpenMP overview II (synchronisation, performance) | Alin Elena |
| 15:00 - 15:30 | BREAK | |
| 15:30 - 17:00 | MPI overview I (main concepts, point-to-point communication) | Michael Lysaght |
| Tuesday 17th May | ||
| 09:30 - 11:00 | MPI overview II (collective communication) | Michael Lysaght |
| 11:00 - 11:30 | BREAK | |
| 11:30 - 12:30 | Numerical libraries (overview of libraries, linking) | Alin Elena |
| 12:30 - 13:30 | LUNCH | |
| 13:30 - 15:00 | Numerical libraries (parallel libraries, performance considerations) | Alin Elena |
| 15:00 - 15:30 | BREAK | |
| 15:30 - 17:30 | Electronic poster session | |
| Wednesday 18th May | ||
| 09:30 - 10:30 | Scientific & HPC challenges talk | Erik Lindahl |
| 10:30 - 11:00 | BREAK | |
| 11:00 - 12:30 | Overview of classical molecular dynamics packages (DL_POLY, Gromacs) and introduction to practical exercises | Alin Elena (DL_POLY) Erik Lindahl (Gromacs) |
| 12:30 - 13:30 | LUNCH | |
| 13:30 - 15:00 | Practical session on DL_POLY & Gromacs Free-form tutorial with example calculations, scalability tests, performance considerations, suggestions for development, etc. |
Alin Elena (DL_POLY) Erik Lindahl (Gromacs) |
| 15:00 - 15:30 | BREAK | |
| 15:30 - 17:00 | Practical session on DL_POLY & Gromacs Free-form tutorial with example calculations, scalability tests, performance considerations, suggestions for development, etc. |
Alin Elena (DL_POLY) Erik Lindahl (Gromacs) |
| 19:00 - 21:30 | Social dinner (venue to be confirmed) | |
| Thursday 19th May | ||
| 09:30 - 10:30 | Scientific & HPC challenges talk | Emilio Artacho |
| 10:30 - 11:00 | BREAK | |
| 11:00 - 12:30 | Overview of electronic structure calculation packages (CP2K, QuantumEspresso) and introduction to practical exercises | Iain Bethune (CP2K) Stefano de Gironcoli (QuantumEspresso) |
| 12:30 - 13:30 | LUNCH | |
| 13:30 - 15:00 | Practical session on CP2K and QuantumEspresso Free-form tutorial with example calculations, scalability tests, performance considerations, suggestions for development, etc. |
Iain Bethune (CP2K) Stefano de Gironcoli (QuantumEspresso) |
| 15:00 - 15:30 | BREAK | |
| 15:30 - 17:00 | Practical session on CP2K and QuantumEspresso Free-form tutorial with example calculations, scalability tests, performance considerations, suggestions for development, etc. |
Iain Bethune (CP2K) |
| Friday 20th May | ||
| 09:30 - 10:30 | Atomic Simulation Environment I | Jussi Enkovaara |
| 10:30 - 11:00 | BREAK | |
| 11:00 - 12:30 | Atomic Simulation Environment II | Jussi Enkovaara |
| 12:30 - 13:30 | LUNCH | |
| 13:30 - 14:30 | [to be confirmed] Atomic Simulation Environment III | |
For participants who require accommodation, we have arranged special discounted rates for participants to stay at the Clayton Hotel Ballsbridge (for overnight stays from 15 May check-in to 20 May check-out). Please indicate in the registration form whether you wish to reserve your own room or share a room with a fellow participant (of the same gender).
