Course outside EMBL-EBI
Introduction to HPC for Life Scientists
High-performance computing (HPC) is a fundamental technology used to solve a wide range of scientific research problems. Many important challenges in science such as protein folding, drug discovery, and tumour evolution, all depend on simulations, models and analyses run on HPC facilities to make progress.
This course introduces HPC to life science researchers, focusing on the aspects that are most important for those new to this technology to understand. It will help you judge how HPC can best benefit your research, and equip you to go on to successfully and efficiently make use of HPC facilities in future. The course will cover basic concepts in HPC hardware, software, user environments, filesystems, and programming models. It also provides an opportunity to gain hands-on practical experience and assistance using an HPC system (MARENOSTRUM) through examples drawn from the life sciences, such as biomolecular simulation (GROMACS) and multicellular simulations (PhysiCell).
The course is organised and funded by PerMedCoE - the HPC/Exascale Centre of Excellence in Personalised Medicine (https://permedcoe.eu/) and BioExcel - the Centre of Excellence for Computational Biomolecular Research (http://bioexcel.eu) using the HPC infrastructure at the Barcelona Supercomputing Centre. This course will take place face-to-face on the premises of the Universitat Politècnica de Catalunya - BarcelonaTech (UPC).
Who is this course for?
Life science researchers who are new to high performance computing
What will I learn?
Learning outcomes
On completion of the course, we expect that attendees will be able to:
- Explain the drivers and motivation to use HPC
- Identify HPC hardware - Building blocks and architectures
- Define Parallel computing - Programming models and implementations
- Use HPC systems
- Access
- Batch schedulers & resource allocation
- Running jobs
- Dealing with errors
- Using libraries
- Performance
Trainers
Jose Carbonell
Barcelona Supercomputing Center Francisco Javier Conejero
Barcelona Supercomputing Center Berk Hess
KTH Royal Institute of Technology David Vicente
Barcelona Supercomputing Center Szilárd Páll
KTH Royal Institute of Technology Alessandra Villa
KTH Royal Institute of Technology
Barcelona Supercomputing Center
Barcelona Supercomputing Center
KTH Royal Institute of Technology
Barcelona Supercomputing Center
KTH Royal Institute of Technology
KTH Royal Institute of Technology
Programme
| Day 1: Tuesday 7 March 2023 |
| 09:00 - 09:45 Welcome, introductions and expectations |
| 09:45 - 10:05 LECTURE: Introduction to High Performance Computing (HPC) |
| 10:05 - 10:30 PRACTICAL: Connecting to MareNostrum |
| 10:30 - 11:00 Break |
| 11:00 - 11:20 LECTURE: HPC Architectures |
| 11:20 - 12:00 PRACTICAL: Overview of the MareNostrum system and modules |
| 12:00 - 12:20 LECTURE: Batch systems and parallel application launchers |
| 12:20 - 13:00 PRACTICAL: Batch Systems and MareNostrum Slurm Scheduler |
| 13:00 - 14:00 Lunch break |
| 14:00 - 14:30 LECTURE: Computational Building Blocks (software + hardware) |
| 14:30 - 15:00 LECTURE: Parallel Programming Models (OpenMP, MPI) |
| 15:00 - 15:30 PRACTICAL: PhysiCell, OpenMP, MPI |
| 15:30 - 16:00 Break |
| 16:00 - 16:45 PRACTICAL: PhysiCell, OpenMP, MPI |
| 16:45 - 17:45 Women in science session: From the Top Secret Rosies to women in HPC |
| 17:45 - 18:30 Drinks and nibbles |
| Day 2: Wednesday 8 March 2023 |
| 09:00 - 11:00 Running biomolecular simulations in GROMACS in different HPC architectures |
| 11:00 - 11:30 Break |
| 11:30 - 13:00 Running biomolecular simulations in GROMACS in different HPC architectures |
| 13:00 - 14:00 Lunch break |
| 14:00 - 14:30 LECTURE: Introduction to PyCOMPSs programming model |
| 14:30 - 15:00 PRACTICAL: PyCOMPSs |
| 15:00 - 15:30 LECTURE: PerMedCoE Building Blocks and Workflows |
| 15:30 - 16:00 Break |
| 16:00 - 16:30 PRACTICAL: PerMedCoE Building Blocks and Workflows |
| 16:30 - 17:00 Course wrap-up, final questions & feedback |
Click here to register before February 10th, 2023.
Grants: A limited number of grants will be available for this event. If you would like to be considered for a grant:
- Check the information in the PerMedCoE grants document (https://bit.ly/3IK9uMQ).
- Complete the registration form for the course.
- Email Marta Lloret Llinares euprojects@ebi.ac.uk after the submission of your application explaining why you should be considered for a grant.
This course will take place face-to-face on the premises of the Universitat Politècnica de Catalunya - BarcelonaTech (UPC), right in front of the Barcelona Supercomputing Center. If you need to book transportation and accommodation, we advise you to wait for confirmation that the course will run in this format. We aim to inform you about this by the 10th of February.