Welcome to the latest edition of the SNIC newsletter.  We newly advertise a seminar on using SNIC’s Swestore system, which is of particular interest to those handling larger amounts of research data.  We remind on the VeloxChem workshop.   Registrations for the parallel programming course using OpenMP is closing this weekend - last chance.  Please also pay attention to the ENCCS training events advertised.

• Training to use the Alvis system, dedicated to machine learning
• Online introduction seminar for Alvis users, 17 March 2022
• Training on application software
• Online ENCCS/PDC Training: “VeloxChem: Quantum Chemistry Towards Pre-Exascale and Beyond”, 3-4 March 2022
• Training in data handling
• Online training seminar: Handling large data within SNIC, using Swestore - 15 March 2022
• Training in parallel computing
• Closing soon: Training course: An introduction to shared memory parallel programming using OpenMP, 28 February - 3 March 2022
• Online interactive support and discussion forum:
• SNIC zoom-in - a virtual open-house, 17 March from 14:00 until 15:00
• Training events from ENCCS
• ENCCS/NVIDIA OpenACC Bootcamp, 10-11 March,  9:00-12:30
• ENCCS/RISE workshop: Advanced Deep Learning with Transformers – ENCCS/RISE. 15-16 March, 9:00-16:00
• ENCCS SYCL Workshop, 19-12 April, 9:00-12:10

Training to use the Alvis system, dedicated to machine learning

Online introduction seminar for Alvis users, 17 March 2022

In this online seminar we will show you how to use Alvis.  Zoom meeting will be at 13:15-17:00.   The second part of this seminar will be an optional workshop where users can go through a tutorial with help available and on reserved nodes on Alvis.  To get access to the reserved resources you need to request membership to project SNIC 2021/7-120 two days before the seminar at the latest.

Meeting URL

Visit the C3SE website for more information.

Training on application software

Online Training “VeloxChem: Quantum Chemistry Towards Pre-Exascale and Beyond”, 3-4 March 2022

Quantum molecular modelling of complex molecular systems is an indispensable and integrated component in advanced material design, as such simulations provide microscopic insights into the underlying physical processes. In this workshop, experts from ENCCS and PDC will offer training for researchers and students who are already familiar with quantum chemistry and who want to learn how to use the VeloxChem program package to:

• perform quantum chemical simulations of ground- and excited-state properties on large systems and with efficient use of high-performance computing (HPC) resources,
• understand the performance considerations that influence algorithm design in quantum chemistry,
• evaluate the best set-up for large scale quantum chemical simulations on HPC hardware,
• leverage the aggregate resources of modern HPC clusters like Dardel and the pre-exascale supercomputer LUMI to efficiently tackle large molecular systems, and
• use the Python application programming interface (API) of VeloxChem to analyze your results.

For further information, including the registration link, see the VeloxChem workshop page at ENCCS

Training in data handling

Online training seminar: Handling large data within SNIC, using Swestore - 15 March 2022

This event addresses users handling large amounts of research data.  Users with large  amounts of research data, exceeding the storage available on the SNIC systems or requiring data access from multiple SNIC services, are encouraged to utilise SNIC’s Swestore system.

This seminar will discuss how to access Swestore from your laptop and from the SNIC clusters.  Tools discussed will include Winscp and Cyberduck for data access from your laptop as well as the Advanced Resource Connector (ARC) middleware.   The seminar will also show how to apply for Swestore storage.

The event is offered by LUNARC and NSC as part of the SNIC training.

For more information and access to registration, consult:

• Data handling seminar page at LUNARC
• Data handling seminar page at NSC

Training in parallel computing

Online training course: An introduction to shared memory parallel programming using OpenMP, 28 February - 3 March 2022

Registration closes on Sunday!

OpenMP provides an efficient method to write parallel programs in C, C++ and Fortran.  OpenMP programs are suitable for execution on shared memory architectures such as modern multi core systems or a single compute node of the HPC clusters deployed within SNIC.  This event is a collaboration between HPC2N and LUNARC.

This course will introduce participants to the shared-memory model for parallel programming and the OpenMP application-programming interface.  In many cases OpenMP allows an existing serial program to be upgraded incrementally, starting with the parallelisation of the most time-consuming parts of the code.  Typically OpenMP programs are easily ported from one shared memory multi processor system to another one.

For more information and registration see:

• OpenMP course page at HPC2N
• OpenMP course page at LUNARC

Online interactive support and discussion forum

SNIC zoom-in - a virtual open-house, 17 March 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 the SNIC centres  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.

Next zoom-in session: 17 February from 14:00 until 15:00

For more information and details on access, please visit the LUNARC zoom-in page.

Training events from ENCCS

ENCCS/NVIDIA OpenACC Bootcamp, March 10-11,  9:00-12:30

Learn how to write a portable parallel program that can run on multicore CPUs and accelerators like GPUs and how to apply incremental parallelization strategies using the OpenACC programming model to accelerate an example application that simulates heat distribution across a 2-dimensional metal plate and applying this knowledge to accelerate a mini-application!

Attendees will be given access to “Berzelius” for the duration of the Bootcamp. Berzelius is the premier AI/ML cluster at NSC.

Prerequisites: Basic experience with C/C++ or Fortran. No GPU programming knowledge is required.

For more information and registration, please visit the OpenACC Bootcamp page at ENCCS

ENCCS/RISE workshop: Advanced Deep Learning with Transformers – ENCCS/RISE. March 15-16, 9:00-16:00

Only a few seats available to this online workshop!

In recent years, Graph Neural Networks (GNNs) and Transformers have led to numerous breakthrough achievements in a variety of fields such as Natural Language Processing (NLP), chemistry, and physics. By doing away with the need for fixed-size inputs, these architectures significantly extend the scope of problems in which deep learning can be applied.

This workshop will take you from the representation of graphs as inputs for neural networks to the implementation of full GNNs for a variety of tasks. You will learn about the central concepts used in GNNs in a hands-on setting using Jupyter Notebooks and a series of coding exercises. While the workshop will use problems from the field of chemistry as an example for applications, the skills you learn can be transferred to any domain where finite sets or graph-based representations of data are appropriate. From GNNs, we will make the leap to Transformer architectures, and explain the conceptual ties between the two.

Further information and registration can be found at the advanced deep learning page at ENCCS.

ENCCS SYCL Workshop, April 19-21, 9:00-12:10 CEST

SYCL is a C++ abstraction layer for programming heterogeneous hardware with a single-source approach. SYCL is high-level, cross-platform, and extends standard ISO C++17. You will learn to:

• Use the hipSYCL compiler to generate executables for multiple hardware targets.
• Write hardware-agnostic code to express parallelism using the queue, command group, and kernel abstractions.
• Use buffer and accessors to handle memory across devices.
• Evaluate drawbacks and advantages of unified shared memory.

Further information and registration at the SYCL workshop page at ENCCS.

Training overview

SNIC training webpage

In addition to these news letters we also provide a SNIC training webpage.

This webpage currently gives an overview on all courses currently planned. It provides links to more information and the actual registration. The webpage also includes training which is expected to be mostly of interest to individual SNIC centres. Information will be added to this page as it becomes available.