NAISS Training Newsletter
No 18, 12 February 2024
– Published 12 February 2024
Welcome to the next edition of the NAISS training newsletter. We newly announce an introduction to PDC systems, which is relevant for NAISS’ Dardel users. In collaboration with ENCCS there will be a VASP/EMTO Workshop in April and in collaboration with NBIS we offer the Programming Formalisms Course.
The first zoom-in of the year will be on the 15th February. CodeRefinery will hold their first workshop in March, which is now finally open for registration.
We remind on a number of trainings previously announced which are still open to registration. We also include a number of training events from ENCCS.
Overview
NAISS events
- Online training seminar: Cluster architecture and job submission, 27th February 2024 at 13:30
- Online training seminar: Introduction to Alvis, 11 March from 13:15 to 15:00
- Online introduction to running R, Python, and Julia in HPC, 12-14 March 2024
- Save the date for Online Training: Introduction to PDC Systems Course, 21-22 March 2024
- Online Workshop: VASP/EMTO Best Practices Workshop, 16 - 18 April
- Online training: Programming Formalisms course, 22 - 26 April 2024
Online interactive support and discussion forum:
- NAISS Zoom-in - a virtual open-house, 15 February from 14:00 until 15:00
CodeRefinery training
- Online workshop: CodeRefinery workshop, 12-14 and 19-21 March 2024
ENCCS training
- Workshop: Efficient materials modelling on HPC with QUANTUM ESPRESSO, SIESTA and Yambo, 11 - 15 March
- The N-ways to GPU Programming Bootcamp, 3-5 April
- The Multi-GPU Programming Bootcamp, 6-7 May
- The AI for Science Bootcamp, 25-26 June
- Publicly available training material
- Training events from around Europe
NAISS training
Online training seminar: Cluster architecture and job submission, 27th February 2024 at 13:30
This event explains key features of a contemporary HPC cluster, such as deployed at LUNARC and throughout NAISS. It will explain the principles behind the job scheduler and how the scheduler can be used to accomplish your computational work in an efficient manner. The examples will utilise the SLURM scheduler, which is deployed on the NAISS resources.
The event is organised as an online seminar. The seminar addresses users who have recently started using HPC systems and prospective users considering using an HPC system in the near future.
Time: 27th February at 13:30
Location: online via Zoom
For more information and registration visit the cluster architecture and job sumission event page at LUNARC.
Online training seminar: Introduction to Alvis, 11 March from 13:15 to 15:00
This is seminar is for new and prospective users of the NAISS cluster for AI/ML, Alvis. You will learn all that you need to know to get started on the system.
Time: 11 March 13:15
For more information, including the Zoom link, visit the C3SE upcoming-events page.
Online introduction to running R, Python, and Julia in HPC, 12-14 March 2024
HPC2N, in cooperation with UPPMAX, is offering a three-day ONLINE training course "Introduction to running R, Python, and Julia in HPC".
Learn how to run R, Python, and Julia at Swedish HPC centres, mainly using Rackham on UPPMAX as an example. We will show you how to find and load the needed modules, how to write a batch script, as well as how to install and use your own packages, and more. The course will consist of lectures interspersed with hands-on sessions where you get to try out what you have just learned.
This course will consist of three days. Each day starts at 9:00 and closes 15:00. One day for each language.
Participation is free and open to all current and prospective users of NAISS.
Time and date: 09:00 - 15:00, 12-14 March 2024
Location: online via Zoom
For more information and registration, see the course websites:
Save the date for Online Training: Introduction to PDC Systems Course, 21-22 March 2024
This course spans two half-days and focuses on utilising the Dardel high-performance computing (HPC) system provided by PDC. Throughout the course, we will cover fundamental information about Dardel and its usage, including an overview of the infrastructure, account management, logging in procedures, job execution, data storage, and code compilation. Specifically, we will progress from basic usage of Dardel to more advanced topics, such as exploring scientific areas where application experts can provide assistance and showcasing flagship software developed at KTH.
Time: Thu 2024-03-21 09.00 - Fri 2024-03-22 12.00
Location: Online via Zoom
Registration still to come.
Online Workshop: VASP/EMTO Best Practices Workshop, 16 - 18 April
NAISS and ENCCS organise the VASP/EMTO Best Practices Workshop. During the workshop we will showcase how to run the VASP (Vienna Ab-initio Simulation Package) and the EMTO (Exact Muffin-Tin Orbitals) packages efficiently on supercomputers. This workshop includes: 1) basic theory, DFT and PAW-method; 2) general introduction to VASP and EMTO, essential files and parameters, workflow; 3) running VASP at HPC centers, CPUs and GPUs (examples from NAISS); 4) performance analysis; 5) common issues; 6) post-processing tools; and 7) running VASP/EMTO calculations step-by-step on the Tetralith and Leonardo Booster clusters.
Time: 16-18 April, 10:00-15:00 (2024).
Detailed information and access to registration are handled on the VASP/EMTO workshop page at ENCCS.
Online training: Programming Formalisms course, 22 - 26 April 2024
This course aims to give life scientists, bioinformaticians, and other scientists with some experience in programming and scripting an understanding of the underlying principles of software development, design, and programming. The course aims to strengthen the understanding of more advanced programming concepts, ability to produce more reusable scripts through modular programming and to enable a better understanding of how to evaluate a script or programs performance.
We will cover an introduction to Algorithms and Data structures, Programming Paradigms especially structured and object oriented programming and to give a overview of other paradigms like functional programming. Modular development and (code) reusability, testing and optimisation.
We will cover theory with bridging practical examples and applications to enhance the theoretical understanding of the principles.
For registration and more information, please visit the programming formalisms course page at UPPMAX.
Online interactive support and discussion forum
NAISS Zoom-in - a virtual open-house, 15 February from 14:00 until 15:00
You are invited to a virtual meeting room. Inside the meeting room we like to discuss services offered by NAISS and how they can be used for your computational needs, help you process your data and visualise your results. Participants are highly encouraged to pose their own questions.
We also expect to have experts available from C3SE, HPC2N and LUNARC, to discuss the University operated HPC services at Chalmers, Umeå and Lund University.
Zoom-link for the session on 15 February.
CodeRefinery training
Online workshop: CodeRefinery workshop, 12-14 and 19-21 March 2024
Are you writing code and managing data for your research? Do you feel like wasting too much time on manual work? Do you struggle to understand and reuse older code?
Join the CodeRefinery workshop 12-14 and 19-21 March 2024, for free and online.
The workshop covers good coding practices, reproducible research principles, and using Git for collaboration. It offers breakout room exercises with team leaders, and you can register as a team or volunteer as a team leader. But you can also follow on your own if you prefer. In-person exercise sessions are available in some locations.
For registration and more information, please visit the CodeRefinery workshop page at GitHub.
ENCCS training
Workshop: Efficient materials modelling on HPC with QUANTUM ESPRESSO, SIESTA and Yambo, 11 - 15 March
Abstract: In recent years, computing technologies underlying materials modelling and electronic structure calculation have evolved rapidly. High-performance computing (HPC) is transitioning from petascale to exascale, while individual compute nodes are increasingly based on heterogeneous architectures that every year become more diversified due to different vendor choices. In this environment, electronic structure codes also have to evolve fast in order to adapt to new hardware facilities. Nowadays, state-of-the-art electronic structure codes based on modern density functional theory (DFT) methods allow treating realistic molecular systems with a very high accuracy.
This workshop will give a broad overview of important fundamental concepts for molecular and materials modelling on HPC, with a focus on three of the most modern codes for electronic structure calculations (QUANTUM ESPRESSO, SIESTA and Yambo). Participants will put their new knowledge to the test on the Leonardo EuroHPC JU supercomputer (https://leonardo-supercomputer.cineca.eu/hpc-system/) with theory sections and practical demonstrations and hands-on exercises.
Time: March 11-15, 9:00-13:00 (2024).
For more information and registration, see the materials modelling event page at ENCCS.
The N-ways to GPU Programming Bootcamp, 3-5 April
The N-Ways to GPU Programming Bootcamp covers the basics of how to use GPUs and provides an overview of different methods for porting scientific application to GPUs using NVIDIA® CUDA®, OpenACC, standard languages, OpenMP offloading, and/or CuPy and Numba.
Throughout the bootcamp, attendees with learn how to analyze GPU-enabled applications using NVIDIA Nsight™ Systems and participate in hands-on activities to apply these learned skills to real-world problems.
Time: April 3-5, 9:00-13:00 (2024).
For more information information and registration, see the event pages:
The Multi-GPU Programming Bootcamp, 6-7 May
Scaling applications to multiple GPUs across multiple nodes requires one to be adept at programming models and optimisation techniques, and proficient at performing root-cause analysis using in-depth profiling to identify and minimise bottlenecks.
Topics on GPU programming covers single node multi-GPU (P2P) and multi-Node multi-GPU (GPU Direct) programming, the NVIDIA Collectives Communications Library (NCCL), and the NVSHMEM, which is a parallel programming interface based on OpenSHMEM that provides efficient and scalable communication for NVIDIA GPU clusters).
The Multi-GPU Programming Bootcamp covers step-by-step ways to improve application performance using cues from profilers and provides an understanding of the underlying technologies and communication topology needed to leverage powerful NVIDIA® libraries to extract more performance from the system.
Time: May 6-7, 9:00-15:00 (2024).
For more information information and registration, see the event pages:
The AI for Science Bootcamp, 25-26 June
Abstract: The AI for Science Bootcamp provides a step-by-step overview of the fundamentals of deep neural networks and walks attendees through the hands-on experience of building and improving deep learning models for applications related to scientific computing and physical systems defined by differential equations.
The material will cover more advanced topics, such as physics-informed neural networks (PINNs) and operator learning and make use of tools like NVIDIA Modulus to develop and train the models. Furthermore, this online bootcamp is a hands-on learning experience where we will guide you through step-by-step instructions with teaching assistants on hand to help throughout.
Time: June 25-26, 9:00-13:30 (2024).
For more information information and registration, see the event pages:
Publicly available training material
ENCCS develops and maintains a library of training material on topics in HPC, AI and Quantum Computing which is suitable for self-paced learning, see the training library at ENCCS.
Training events from around Europe
Many HPC centres and National Competence Centres around Europe offer diverse HPC training workshops open to anyone in Europe, many of which are online. Upcoming workshops can be found at the European HPC Portal.